Entering Link 1 = C:\G09W\l1.exe PID= 11340. 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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3 _exo_product_pm6_alternate.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; ----------------------------------- exercise3_exo_product_pm6_alternate ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21705 -1.2826 1.5857 C -0.5697 0.10313 1.03638 C 0.77583 0.80074 0.68211 C 1.41987 -0.00376 -0.38985 C 0.61374 -1.29304 -0.65191 C 0.41323 -1.99137 0.47403 H 1.879 2.61381 0.42272 H -0.74725 -1.78351 2.39626 H -0.82125 0.69936 2.18008 C 1.11607 2.06863 0.95775 C 2.40557 0.44637 -1.17809 H 1.19657 -1.94114 -1.4326 H 0.33117 -3.13795 0.60091 H 2.86169 -0.14467 -1.95935 H 0.64602 2.6531 1.73488 H 2.82511 1.44007 -1.09853 S -1.54611 0.03869 -0.50715 O -1.88389 1.51062 -0.63223 O -0.79441 -0.8154 -1.21502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 estimate D2E/DX2 ! ! R2 R(1,6) 1.4613 estimate D2E/DX2 ! ! R3 R(1,8) 1.0904 estimate D2E/DX2 ! ! R4 R(2,3) 1.5565 estimate D2E/DX2 ! ! R5 R(2,9) 1.3141 estimate D2E/DX2 ! ! R6 R(2,17) 1.8276 estimate D2E/DX2 ! ! R7 R(3,4) 1.487 estimate D2E/DX2 ! ! R8 R(3,10) 1.3414 estimate D2E/DX2 ! ! R9 R(4,5) 1.543 estimate D2E/DX2 ! ! R10 R(4,11) 1.34 estimate D2E/DX2 ! ! R11 R(5,6) 1.34 estimate D2E/DX2 ! ! R12 R(5,12) 1.1701 estimate D2E/DX2 ! ! R13 R(5,19) 1.59 estimate D2E/DX2 ! ! R14 R(6,13) 1.1565 estimate D2E/DX2 ! ! R15 R(7,10) 1.0796 estimate D2E/DX2 ! ! R16 R(10,15) 1.08 estimate D2E/DX2 ! ! R17 R(11,14) 1.0806 estimate D2E/DX2 ! ! R18 R(11,16) 1.0816 estimate D2E/DX2 ! ! R19 R(17,18) 1.5154 estimate D2E/DX2 ! ! R20 R(17,19) 1.34 estimate D2E/DX2 ! ! A1 A(2,1,6) 105.3824 estimate D2E/DX2 ! ! A2 A(2,1,8) 124.7645 estimate D2E/DX2 ! ! A3 A(6,1,8) 123.532 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.7425 estimate D2E/DX2 ! ! A5 A(1,2,9) 98.1873 estimate D2E/DX2 ! ! A6 A(1,2,17) 113.2026 estimate D2E/DX2 ! ! A7 A(3,2,9) 99.2197 estimate D2E/DX2 ! ! A8 A(3,2,17) 106.584 estimate D2E/DX2 ! ! A9 A(9,2,17) 130.4513 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.2184 estimate D2E/DX2 ! ! A11 A(2,3,10) 126.5945 estimate D2E/DX2 ! ! A12 A(4,3,10) 123.3444 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.3792 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.1198 estimate D2E/DX2 ! ! A15 A(5,4,11) 124.4095 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.7725 estimate D2E/DX2 ! ! A17 A(4,5,12) 108.4145 estimate D2E/DX2 ! ! A18 A(4,5,19) 105.7733 estimate D2E/DX2 ! ! A19 A(6,5,12) 110.2728 estimate D2E/DX2 ! ! A20 A(6,5,19) 108.7606 estimate D2E/DX2 ! ! A21 A(12,5,19) 111.7909 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.8068 estimate D2E/DX2 ! ! A23 A(1,6,13) 111.518 estimate D2E/DX2 ! ! A24 A(5,6,13) 128.2783 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6917 estimate D2E/DX2 ! ! A26 A(3,10,15) 123.2969 estimate D2E/DX2 ! ! A27 A(7,10,15) 113.0091 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.5074 estimate D2E/DX2 ! ! A29 A(4,11,16) 123.4154 estimate D2E/DX2 ! ! A30 A(14,11,16) 113.0771 estimate D2E/DX2 ! ! A31 A(2,17,18) 98.8909 estimate D2E/DX2 ! ! A32 A(2,17,19) 99.7252 estimate D2E/DX2 ! ! A33 A(18,17,19) 134.4719 estimate D2E/DX2 ! ! A34 A(5,19,17) 120.0792 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -63.9803 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -166.2386 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 52.971 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 143.3505 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 41.0923 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -99.6981 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 4.4557 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -156.5047 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 157.553 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -3.4073 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 62.9547 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -135.8082 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 164.4619 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -34.3011 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -58.3017 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 102.9353 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 171.7815 estimate D2E/DX2 ! ! D18 D(1,2,17,19) -49.9538 estimate D2E/DX2 ! ! D19 D(3,2,17,18) -71.174 estimate D2E/DX2 ! ! D20 D(3,2,17,19) 67.0907 estimate D2E/DX2 ! ! D21 D(9,2,17,18) 47.0947 estimate D2E/DX2 ! ! D22 D(9,2,17,19) -174.6406 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -5.9492 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 162.5384 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -167.9419 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 0.5457 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -157.9909 estimate D2E/DX2 ! ! D28 D(2,3,10,15) 21.4166 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 0.4303 estimate D2E/DX2 ! ! D30 D(4,3,10,15) 179.8377 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -53.5049 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -175.2555 estimate D2E/DX2 ! ! D33 D(3,4,5,19) 64.7043 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 138.0478 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 16.2972 estimate D2E/DX2 ! ! D36 D(11,4,5,19) -103.743 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.5282 estimate D2E/DX2 ! ! D38 D(3,4,11,16) 0.351 estimate D2E/DX2 ! ! D39 D(5,4,11,14) -12.635 estimate D2E/DX2 ! ! D40 D(5,4,11,16) 167.2441 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 54.9148 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -147.8284 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 175.5887 estimate D2E/DX2 ! ! D44 D(12,5,6,13) -27.1545 estimate D2E/DX2 ! ! D45 D(19,5,6,1) -61.4959 estimate D2E/DX2 ! ! D46 D(19,5,6,13) 95.7609 estimate D2E/DX2 ! ! D47 D(4,5,19,17) -56.0164 estimate D2E/DX2 ! ! D48 D(6,5,19,17) 64.1827 estimate D2E/DX2 ! ! D49 D(12,5,19,17) -173.8197 estimate D2E/DX2 ! ! D50 D(2,17,19,5) -7.1082 estimate D2E/DX2 ! ! D51 D(18,17,19,5) 105.7218 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 -0.217052 -1.282602 1.585703 2 6 0 -0.569700 0.103130 1.036378 3 6 0 0.775827 0.800740 0.682106 4 6 0 1.419865 -0.003761 -0.389848 5 6 0 0.613737 -1.293045 -0.651911 6 6 0 0.413228 -1.991374 0.474025 7 1 0 1.879003 2.613806 0.422720 8 1 0 -0.747245 -1.783508 2.396264 9 1 0 -0.821245 0.699358 2.180078 10 6 0 1.116072 2.068631 0.957753 11 6 0 2.405570 0.446373 -1.178086 12 1 0 1.196566 -1.941137 -1.432599 13 1 0 0.331166 -3.137947 0.600914 14 1 0 2.861686 -0.144669 -1.959350 15 1 0 0.646017 2.653103 1.734875 16 1 0 2.825106 1.440070 -1.098525 17 16 0 -1.546105 0.038694 -0.507154 18 8 0 -1.883890 1.510622 -0.632227 19 8 0 -0.794406 -0.815400 -1.215018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531787 0.000000 3 C 2.478429 1.556475 0.000000 4 C 2.866659 2.450289 1.486974 0.000000 5 C 2.386888 2.490009 2.487932 1.542975 0.000000 6 C 1.461313 2.381036 2.823238 2.389602 1.340000 7 H 4.574710 3.560368 2.138104 2.778980 4.244904 8 H 1.090422 2.332426 3.454913 3.953010 3.374047 9 H 2.155573 1.314082 2.191994 3.481590 3.748200 10 C 3.660916 2.590600 1.341378 2.490608 3.760880 11 C 4.184021 3.724769 2.498390 1.339983 2.552078 12 H 3.397371 3.659860 3.488107 2.211474 1.170123 13 H 2.170866 3.392015 3.964539 3.462657 2.247906 14 H 4.831244 4.561820 3.495983 2.135893 2.842787 15 H 4.031986 2.910022 2.134578 3.488870 4.611927 16 H 4.885975 4.227284 2.789074 2.135784 3.543943 17 S 2.809315 1.827569 2.717797 2.968592 2.541535 18 O 3.936961 2.548013 3.050491 3.642376 3.754873 19 O 2.897525 2.441920 2.945610 2.498531 1.590000 6 7 8 9 10 6 C 0.000000 7 H 4.833095 0.000000 8 H 2.254974 5.488937 0.000000 9 H 3.416808 3.747634 2.493358 0.000000 10 C 4.148689 1.079602 4.514448 2.668742 0.000000 11 C 3.555490 2.745472 5.261995 4.664076 2.975959 12 H 2.061882 4.965424 4.296911 4.908687 4.668887 13 H 1.156488 5.959045 2.494145 4.306590 5.277487 14 H 3.914918 3.774799 5.889104 5.604572 4.056520 15 H 4.818205 1.800986 4.697034 2.483583 1.080036 16 H 4.479384 2.141717 5.946991 4.959210 2.746664 17 S 2.987118 4.384887 3.519720 2.860614 3.654283 18 O 4.331803 4.060701 4.616818 3.113908 3.440811 19 O 2.386244 4.646370 3.739093 3.717780 4.085155 11 12 13 14 15 11 C 0.000000 12 H 2.688247 0.000000 13 H 4.507254 2.513254 0.000000 14 H 1.080623 2.505472 4.681687 0.000000 15 H 4.055986 5.607409 5.909421 5.136537 0.000000 16 H 1.081561 3.767799 5.483254 1.803817 3.774657 17 S 4.028907 3.506911 3.852662 4.644472 4.082551 18 O 4.453095 4.695151 5.294932 5.198243 3.648132 19 O 3.439954 2.297519 3.155748 3.790899 4.775688 16 17 18 19 16 H 0.000000 17 S 4.628289 0.000000 18 O 4.732553 1.515359 0.000000 19 O 4.266331 1.340000 2.633818 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 0.393865 1.147065 1.702136 2 6 0 0.509133 -0.250596 1.085997 3 6 0 -0.932860 -0.690154 0.698624 4 6 0 -1.421461 0.263046 -0.332768 5 6 0 -0.404963 1.406627 -0.532083 6 6 0 -0.097207 2.005610 0.626410 7 1 0 -2.327280 -2.273425 0.351731 8 1 0 0.995277 1.510528 2.535934 9 1 0 0.646002 -0.935185 2.199288 10 6 0 -1.486787 -1.892966 0.912411 11 6 0 -2.463192 0.026337 -1.141669 12 1 0 -0.862298 2.181477 -1.280175 13 1 0 0.178394 3.113861 0.808860 14 1 0 -2.805414 0.723411 -1.893146 15 1 0 -1.129675 -2.585758 1.660066 16 1 0 -3.046854 -0.883682 -1.110384 17 16 0 1.494553 -0.280073 -0.452862 18 8 0 1.577056 -1.780362 -0.649437 19 8 0 0.905422 0.722879 -1.118153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3541842 1.1570674 0.9666193 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.3314907259 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) = 0.125413591546 A.U. after 20 cycles NFock= 19 Conv=0.70D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.25546 -1.09308 -1.05353 -1.00709 -0.96641 Alpha occ. eigenvalues -- -0.88967 -0.84637 -0.77539 -0.76091 -0.69681 Alpha occ. eigenvalues -- -0.66358 -0.62359 -0.60538 -0.59068 -0.56218 Alpha occ. eigenvalues -- -0.53706 -0.52225 -0.51532 -0.48929 -0.47251 Alpha occ. eigenvalues -- -0.46404 -0.45396 -0.43782 -0.40626 -0.40582 Alpha occ. eigenvalues -- -0.39254 -0.36028 -0.35402 -0.30286 Alpha virt. eigenvalues -- -0.02367 0.00018 0.02813 0.04484 0.05499 Alpha virt. eigenvalues -- 0.09439 0.11382 0.11604 0.12910 0.13887 Alpha virt. eigenvalues -- 0.14731 0.15092 0.16290 0.18256 0.18731 Alpha virt. eigenvalues -- 0.19342 0.20016 0.20594 0.20904 0.21337 Alpha virt. eigenvalues -- 0.22123 0.22585 0.23712 0.31130 0.31528 Alpha virt. eigenvalues -- 0.32524 0.33612 0.35660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.439063 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.932660 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.025657 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.939876 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.305467 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.836688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856490 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.793451 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.347744 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.328002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846643 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826770 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844015 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838947 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836678 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.736697 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.744212 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.458297 Mulliken charges: 1 1 C -0.062642 2 C -0.439063 3 C 0.067340 4 C -0.025657 5 C 0.060124 6 C -0.305467 7 H 0.163312 8 H 0.143510 9 H 0.206549 10 C -0.347744 11 C -0.328002 12 H 0.153357 13 H 0.173230 14 H 0.155985 15 H 0.161053 16 H 0.163322 17 S 1.263303 18 O -0.744212 19 O -0.458297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080868 2 C -0.232514 3 C 0.067340 4 C -0.025657 5 C 0.213481 6 C -0.132237 10 C -0.023379 11 C -0.008695 17 S 1.263303 18 O -0.744212 19 O -0.458297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9829 Y= 2.8315 Z= 2.0455 Tot= 3.6288 N-N= 3.533314907259D+02 E-N=-6.348600469404D+02 KE=-3.454380648389D+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 0.000841550 -0.014268092 -0.105662496 2 6 0.057445411 0.017312517 0.153327977 3 6 -0.029750392 0.000286495 -0.028003059 4 6 -0.013149991 0.009964116 -0.014990943 5 6 0.083307630 0.030115905 -0.115678731 6 6 -0.085326751 -0.062002848 0.177398837 7 1 0.004274027 -0.002493331 0.003597055 8 1 0.014534339 0.010804539 -0.001895961 9 1 -0.006950851 -0.023683739 -0.071896962 10 6 -0.006391525 -0.012095921 0.008268037 11 6 -0.004001721 -0.009942735 0.003722805 12 1 -0.023465178 0.018285974 0.002247425 13 1 0.015333299 0.030136266 -0.009274180 14 1 -0.001571225 0.000740933 -0.001250597 15 1 -0.002577487 0.001106780 -0.002172392 16 1 0.002499842 -0.001545765 0.003035920 17 16 -0.142336607 0.182071267 0.084030818 18 8 0.009507708 -0.046181480 0.000285860 19 8 0.127777922 -0.128610880 -0.085089412 ------------------------------------------------------------------- Cartesian Forces: Max 0.182071267 RMS 0.061552516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181376251 RMS 0.026256423 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00767 0.00970 0.01122 0.01614 0.02103 Eigenvalues --- 0.02506 0.02606 0.02864 0.02864 0.02883 Eigenvalues --- 0.02883 0.03764 0.06033 0.06144 0.06782 Eigenvalues --- 0.07873 0.08830 0.10082 0.11771 0.12148 Eigenvalues --- 0.12941 0.14588 0.15049 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17912 0.18091 0.20443 Eigenvalues --- 0.23098 0.24039 0.24274 0.24495 0.26292 Eigenvalues --- 0.26981 0.27147 0.28021 0.28135 0.31031 Eigenvalues --- 0.34410 0.34764 0.35806 0.35919 0.35990 Eigenvalues --- 0.36042 0.52576 0.56897 0.57209 0.71807 Eigenvalues --- 1.50806 RFO step: Lambda=-1.09836517D-01 EMin= 7.66820897D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.02696593 RMS(Int)= 0.00099736 Iteration 2 RMS(Cart)= 0.00111239 RMS(Int)= 0.00035839 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00035839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89466 -0.01766 0.00000 -0.04972 -0.04954 2.84512 R2 2.76148 -0.05984 0.00000 -0.09734 -0.09718 2.66430 R3 2.06060 -0.01344 0.00000 -0.01942 -0.01942 2.04118 R4 2.94131 -0.02031 0.00000 -0.04229 -0.04215 2.89917 R5 2.48326 -0.07199 0.00000 -0.16472 -0.16472 2.31853 R6 3.45360 0.01775 0.00000 0.03746 0.03742 3.49103 R7 2.80997 0.01728 0.00000 0.01094 0.01128 2.82125 R8 2.53484 -0.01194 0.00000 -0.01163 -0.01163 2.52320 R9 2.91580 -0.01086 0.00000 -0.02199 -0.02190 2.89390 R10 2.53220 -0.00911 0.00000 -0.00883 -0.00883 2.52337 R11 2.53223 0.11385 0.00000 0.11441 0.11436 2.64660 R12 2.21121 -0.02332 0.00000 -0.04060 -0.04060 2.17061 R13 3.00466 -0.02360 0.00000 -0.02090 -0.02120 2.98347 R14 2.18545 -0.03198 0.00000 -0.05406 -0.05406 2.13139 R15 2.04015 -0.00002 0.00000 -0.00003 -0.00003 2.04012 R16 2.04097 0.00016 0.00000 0.00022 0.00022 2.04119 R17 2.04208 -0.00016 0.00000 -0.00023 -0.00023 2.04185 R18 2.04385 -0.00023 0.00000 -0.00032 -0.00032 2.04353 R19 2.86361 -0.04700 0.00000 -0.03753 -0.03753 2.82608 R20 2.53223 0.18138 0.00000 0.07517 0.07464 2.60687 A1 1.83927 0.04540 0.00000 0.06264 0.06240 1.90167 A2 2.17755 -0.02122 0.00000 -0.02376 -0.02438 2.15318 A3 2.15604 -0.01474 0.00000 -0.01523 -0.01558 2.14046 A4 1.86301 -0.00215 0.00000 0.02429 0.02313 1.88614 A5 1.71369 0.01344 0.00000 0.04984 0.04885 1.76254 A6 1.97576 0.00309 0.00000 -0.02602 -0.02534 1.95041 A7 1.73171 0.01411 0.00000 0.03897 0.03796 1.76968 A8 1.86024 -0.00367 0.00000 -0.02776 -0.02764 1.83260 A9 2.27680 -0.02178 0.00000 -0.04053 -0.04050 2.23631 A10 1.87131 0.01945 0.00000 0.02536 0.02525 1.89656 A11 2.20949 -0.01717 0.00000 -0.02316 -0.02340 2.18609 A12 2.15277 0.00108 0.00000 0.00631 0.00636 2.15912 A13 1.92648 0.00307 0.00000 0.00341 0.00320 1.92968 A14 2.16630 0.00767 0.00000 0.01279 0.01285 2.17915 A15 2.17136 -0.00901 0.00000 -0.01247 -0.01247 2.15889 A16 1.95080 -0.01366 0.00000 0.00466 0.00311 1.95391 A17 1.89219 0.00753 0.00000 0.01574 0.01523 1.90742 A18 1.84609 0.00390 0.00000 -0.02188 -0.02196 1.82414 A19 1.92462 0.02253 0.00000 0.04735 0.04712 1.97174 A20 1.89823 -0.01122 0.00000 -0.03697 -0.03688 1.86135 A21 1.95112 -0.01037 0.00000 -0.01181 -0.01158 1.93954 A22 2.03866 -0.01075 0.00000 -0.00921 -0.00937 2.02930 A23 1.94636 0.01651 0.00000 0.02992 0.03011 1.97646 A24 2.23888 -0.00334 0.00000 -0.01440 -0.01447 2.22441 A25 2.15883 -0.00073 0.00000 -0.00178 -0.00180 2.15703 A26 2.15194 0.00020 0.00000 0.00051 0.00050 2.15243 A27 1.97238 0.00055 0.00000 0.00135 0.00134 1.97372 A28 2.15561 0.00015 0.00000 0.00036 0.00036 2.15597 A29 2.15401 -0.00049 0.00000 -0.00120 -0.00121 2.15280 A30 1.97357 0.00035 0.00000 0.00085 0.00084 1.97441 A31 1.72597 0.01785 0.00000 0.02038 0.02036 1.74633 A32 1.74053 -0.02464 0.00000 -0.02226 -0.02225 1.71829 A33 2.34698 0.00019 0.00000 -0.00253 -0.00245 2.34452 A34 2.09578 -0.00986 0.00000 0.02170 0.02162 2.11740 D1 -1.11667 0.02092 0.00000 0.04833 0.04921 -1.06746 D2 -2.90141 0.00179 0.00000 -0.01526 -0.01546 -2.91687 D3 0.92452 0.01680 0.00000 0.01537 0.01587 0.94039 D4 2.50194 0.00311 0.00000 0.00136 0.00196 2.50390 D5 0.71720 -0.01602 0.00000 -0.06224 -0.06272 0.65448 D6 -1.74006 -0.00101 0.00000 -0.03160 -0.03138 -1.77144 D7 0.07777 -0.00401 0.00000 -0.01115 -0.01130 0.06647 D8 -2.73152 -0.01004 0.00000 -0.02531 -0.02596 -2.75749 D9 2.74982 0.01096 0.00000 0.03172 0.03225 2.78207 D10 -0.05947 0.00493 0.00000 0.01756 0.01758 -0.04189 D11 1.09877 -0.01794 0.00000 -0.04483 -0.04524 1.05353 D12 -2.37030 -0.00574 0.00000 -0.01473 -0.01517 -2.38547 D13 2.87040 0.00073 0.00000 0.02719 0.02756 2.89797 D14 -0.59867 0.01293 0.00000 0.05730 0.05763 -0.54104 D15 -1.01756 -0.01847 0.00000 -0.01247 -0.01289 -1.03044 D16 1.79656 -0.00627 0.00000 0.01764 0.01718 1.81374 D17 2.99815 0.00208 0.00000 0.00501 0.00503 3.00318 D18 -0.87186 -0.00051 0.00000 0.00154 0.00147 -0.87039 D19 -1.24222 -0.00115 0.00000 0.00268 0.00269 -1.23953 D20 1.17095 -0.00374 0.00000 -0.00078 -0.00087 1.17009 D21 0.82196 -0.00097 0.00000 -0.00103 -0.00098 0.82098 D22 -3.04805 -0.00355 0.00000 -0.00450 -0.00454 -3.05259 D23 -0.10383 0.00133 0.00000 0.00324 0.00329 -0.10054 D24 2.83683 0.00912 0.00000 0.02098 0.02138 2.85821 D25 -2.93114 -0.00597 0.00000 -0.01863 -0.01920 -2.95034 D26 0.00952 0.00182 0.00000 -0.00088 -0.00112 0.00840 D27 -2.75746 -0.01332 0.00000 -0.04291 -0.04282 -2.80028 D28 0.37379 -0.01118 0.00000 -0.03269 -0.03260 0.34119 D29 0.00751 0.00299 0.00000 -0.00639 -0.00647 0.00104 D30 3.13876 0.00513 0.00000 0.00383 0.00375 -3.14068 D31 -0.93384 0.02733 0.00000 0.05383 0.05394 -0.87990 D32 -3.05878 0.00276 0.00000 -0.01906 -0.01907 -3.07786 D33 1.12930 0.00890 0.00000 -0.00137 -0.00121 1.12809 D34 2.40939 0.01719 0.00000 0.03250 0.03262 2.44201 D35 0.28444 -0.00738 0.00000 -0.04039 -0.04039 0.24405 D36 -1.81066 -0.00124 0.00000 -0.02270 -0.02253 -1.83319 D37 -3.13336 -0.00349 0.00000 -0.00263 -0.00268 -3.13604 D38 0.00613 -0.00172 0.00000 0.00579 0.00574 0.01186 D39 -0.22052 0.00712 0.00000 0.01994 0.02000 -0.20053 D40 2.91896 0.00889 0.00000 0.02837 0.02842 2.94738 D41 0.95844 -0.01575 0.00000 -0.03520 -0.03578 0.92267 D42 -2.58009 -0.00459 0.00000 -0.00829 -0.00869 -2.58878 D43 3.06460 0.00009 0.00000 0.02020 0.02040 3.08500 D44 -0.47394 0.01125 0.00000 0.04711 0.04749 -0.42645 D45 -1.07331 -0.00573 0.00000 0.01157 0.01087 -1.06244 D46 1.67134 0.00543 0.00000 0.03849 0.03795 1.70930 D47 -0.97767 0.00681 0.00000 0.00897 0.00882 -0.96885 D48 1.12020 -0.01300 0.00000 -0.01713 -0.01709 1.10311 D49 -3.03373 0.00092 0.00000 0.00948 0.00952 -3.02420 D50 -0.12406 -0.00506 0.00000 -0.00807 -0.00812 -0.13218 D51 1.84519 -0.00576 0.00000 -0.00385 -0.00381 1.84138 Item Value Threshold Converged? Maximum Force 0.181376 0.000450 NO RMS Force 0.026256 0.000300 NO Maximum Displacement 0.110897 0.001800 NO RMS Displacement 0.027280 0.001200 NO Predicted change in Energy=-5.550884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220871 -1.276901 1.560869 2 6 0 -0.545543 0.107772 1.066894 3 6 0 0.769695 0.794032 0.675895 4 6 0 1.420254 -0.001617 -0.406968 5 6 0 0.643644 -1.296236 -0.663851 6 6 0 0.395473 -2.001609 0.520342 7 1 0 1.862030 2.609756 0.445195 8 1 0 -0.747839 -1.756913 2.372414 9 1 0 -0.811240 0.675889 2.121394 10 6 0 1.097577 2.054976 0.968012 11 6 0 2.401070 0.442958 -1.196526 12 1 0 1.199260 -1.922228 -1.450483 13 1 0 0.316886 -3.119349 0.649184 14 1 0 2.853570 -0.150499 -1.977893 15 1 0 0.623234 2.624716 1.753586 16 1 0 2.827394 1.433381 -1.114574 17 16 0 -1.542478 0.063742 -0.487766 18 8 0 -1.879026 1.514554 -0.623378 19 8 0 -0.758889 -0.815339 -1.206247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505571 0.000000 3 C 2.460318 1.534172 0.000000 4 C 2.862171 2.459389 1.492942 0.000000 5 C 2.386868 2.526041 2.485966 1.531388 0.000000 6 C 1.409886 2.373546 2.824863 2.431059 1.400519 7 H 4.548550 3.527441 2.131495 2.782196 4.239247 8 H 1.080144 2.285247 3.418831 3.937848 3.371550 9 H 2.115683 1.226915 2.145408 3.439650 3.709926 10 C 3.631969 2.549750 1.335223 2.494848 3.754951 11 C 4.175610 3.730676 2.508106 1.335308 2.529245 12 H 3.391380 3.674565 3.476216 2.196932 1.148636 13 H 2.124845 3.366389 3.939582 3.471762 2.270369 14 H 4.821183 4.570711 3.503893 2.131752 2.814816 15 H 3.996532 2.858774 2.129383 3.492972 4.606330 16 H 4.878068 4.229982 2.801548 2.130720 3.524588 17 S 2.782242 1.847373 2.689530 2.964554 2.580635 18 O 3.913136 2.571815 3.036936 3.637424 3.777041 19 O 2.856472 2.462686 2.910172 2.459604 1.578782 6 7 8 9 10 6 C 0.000000 7 H 4.839537 0.000000 8 H 2.190253 5.439980 0.000000 9 H 3.344924 3.700791 2.446539 0.000000 10 C 4.141164 1.079586 4.461883 2.622166 0.000000 11 C 3.598049 2.771430 5.243318 4.624043 2.997152 12 H 2.129912 4.956989 4.293374 4.852898 4.655922 13 H 1.127882 5.937316 2.441187 4.224204 5.242592 14 H 3.963588 3.804407 5.871616 5.560386 4.077497 15 H 4.793292 1.801868 4.632651 2.447636 1.080153 16 H 4.515124 2.179143 5.926158 4.927975 2.777735 17 S 3.006262 4.352388 3.482364 2.777976 3.613059 18 O 4.341065 4.041883 4.577865 3.062237 3.418296 19 O 2.391840 4.618198 3.700472 3.646875 4.051244 11 12 13 14 15 11 C 0.000000 12 H 2.665135 0.000000 13 H 4.521116 2.572991 0.000000 14 H 1.080500 2.480711 4.706418 0.000000 15 H 4.077245 5.592188 5.857289 5.157533 0.000000 16 H 1.081391 3.744832 5.490068 1.804073 3.808404 17 S 4.024639 3.519663 3.857714 4.646678 4.033925 18 O 4.449274 4.687368 5.283417 5.196592 3.625427 19 O 3.401286 2.262565 3.147757 3.753306 4.743928 16 17 18 19 16 H 0.000000 17 S 4.622184 0.000000 18 O 4.732679 1.495497 0.000000 19 O 4.233978 1.379497 2.650065 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 0.381927 1.169284 1.659517 2 6 0 0.523105 -0.221917 1.101512 3 6 0 -0.873476 -0.721177 0.709104 4 6 0 -1.435456 0.196217 -0.326001 5 6 0 -0.506736 1.394119 -0.544313 6 6 0 -0.154363 2.010233 0.663036 7 1 0 -2.188017 -2.374823 0.425012 8 1 0 0.977029 1.543718 2.479495 9 1 0 0.731376 -0.864604 2.125668 10 6 0 -1.352307 -1.943122 0.954849 11 6 0 -2.476009 -0.087551 -1.113258 12 1 0 -0.991327 2.118469 -1.292546 13 1 0 0.065560 3.102719 0.836895 14 1 0 -2.862306 0.591477 -1.859701 15 1 0 -0.941306 -2.601546 1.706041 16 1 0 -3.021768 -1.019827 -1.064120 17 16 0 1.494194 -0.233896 -0.469994 18 8 0 1.644261 -1.707926 -0.673036 19 8 0 0.816182 0.766707 -1.134903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3536476 1.1627379 0.9731613 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.9022253708 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.002248 -0.009602 -0.022672 Ang= 2.83 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) = 0.651152279132E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0019 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 -0.004580800 -0.014297440 -0.073717532 2 6 0.045183334 0.015677507 0.114967111 3 6 -0.019459820 -0.002207916 -0.029975930 4 6 -0.013930560 0.008072349 -0.005879736 5 6 0.052654049 0.008995117 -0.062933522 6 6 -0.057885903 -0.030146262 0.095056653 7 1 0.003863165 -0.001588439 0.003165086 8 1 0.009844490 0.007202170 0.005412307 9 1 -0.011215374 -0.012752680 -0.048911728 10 6 -0.000844718 -0.003923321 0.007959088 11 6 0.000390974 -0.005801450 0.002084728 12 1 -0.020513419 0.011692429 0.003060838 13 1 0.015725709 0.017807345 -0.009815563 14 1 -0.001196795 0.000681936 -0.001473768 15 1 -0.002392244 0.001475115 -0.001968008 16 1 0.002281045 -0.000905299 0.002284025 17 16 -0.116021539 0.139805109 0.067154302 18 8 0.008568890 -0.033890380 -0.000251790 19 8 0.109529516 -0.105895889 -0.066216562 ------------------------------------------------------------------- Cartesian Forces: Max 0.139805109 RMS 0.044611737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145373655 RMS 0.018645348 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.03D-02 DEPred=-5.55D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0552D+00 Trust test= 1.09D+00 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.569 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90109. Iteration 1 RMS(Cart)= 0.04735469 RMS(Int)= 0.01221161 Iteration 2 RMS(Cart)= 0.01259665 RMS(Int)= 0.00194912 Iteration 3 RMS(Cart)= 0.00006106 RMS(Int)= 0.00194778 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00194778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84512 -0.00548 -0.09418 0.00000 -0.09321 2.75191 R2 2.66430 -0.02879 -0.18476 0.00000 -0.18398 2.48032 R3 2.04118 -0.00394 -0.03693 0.00000 -0.03693 2.00425 R4 2.89917 -0.00811 -0.08012 0.00000 -0.07927 2.81989 R5 2.31853 -0.04551 -0.31315 0.00000 -0.31315 2.00538 R6 3.49103 0.01396 0.07115 0.00000 0.07093 3.56196 R7 2.82125 0.01017 0.02144 0.00000 0.02326 2.84451 R8 2.52320 -0.00166 -0.02211 0.00000 -0.02211 2.50109 R9 2.89390 -0.00364 -0.04163 0.00000 -0.04113 2.85278 R10 2.52337 -0.00263 -0.01679 0.00000 -0.01679 2.50657 R11 2.64660 0.05562 0.21742 0.00000 0.21711 2.86371 R12 2.17061 -0.01839 -0.07719 0.00000 -0.07719 2.09342 R13 2.98347 -0.02537 -0.04030 0.00000 -0.04181 2.94165 R14 2.13139 -0.01986 -0.10277 0.00000 -0.10277 2.02862 R15 2.04012 0.00039 -0.00006 0.00000 -0.00006 2.04006 R16 2.04119 0.00040 0.00042 0.00000 0.00042 2.04162 R17 2.04185 0.00019 -0.00044 0.00000 -0.00044 2.04141 R18 2.04353 0.00024 -0.00061 0.00000 -0.00061 2.04292 R19 2.82608 -0.03478 -0.07136 0.00000 -0.07136 2.75472 R20 2.60687 0.14537 0.14189 0.00000 0.13917 2.74604 A1 1.90167 0.02805 0.11863 0.00000 0.11707 2.01874 A2 2.15318 -0.01464 -0.04634 0.00000 -0.04956 2.10361 A3 2.14046 -0.00688 -0.02962 0.00000 -0.03186 2.10860 A4 1.88614 -0.00390 0.04398 0.00000 0.03741 1.92355 A5 1.76254 0.01410 0.09286 0.00000 0.08708 1.84962 A6 1.95041 -0.00058 -0.04818 0.00000 -0.04431 1.90611 A7 1.76968 0.01180 0.07217 0.00000 0.06629 1.83597 A8 1.83260 -0.00124 -0.05255 0.00000 -0.05191 1.78069 A9 2.23631 -0.01862 -0.07699 0.00000 -0.07655 2.15976 A10 1.89656 0.01278 0.04800 0.00000 0.04740 1.94396 A11 2.18609 -0.01042 -0.04449 0.00000 -0.04573 2.14036 A12 2.15912 0.00017 0.01209 0.00000 0.01208 2.17120 A13 1.92968 0.00541 0.00608 0.00000 0.00502 1.93470 A14 2.17915 0.00231 0.02443 0.00000 0.02457 2.20372 A15 2.15889 -0.00653 -0.02371 0.00000 -0.02374 2.13515 A16 1.95391 -0.00952 0.00591 0.00000 -0.00266 1.95125 A17 1.90742 0.00721 0.02895 0.00000 0.02615 1.93357 A18 1.82414 0.00308 -0.04174 0.00000 -0.04229 1.78184 A19 1.97174 0.01304 0.08958 0.00000 0.08826 2.06000 A20 1.86135 -0.00648 -0.07011 0.00000 -0.06957 1.79178 A21 1.93954 -0.00880 -0.02202 0.00000 -0.02069 1.91885 A22 2.02930 -0.00328 -0.01781 0.00000 -0.01855 2.01075 A23 1.97646 0.01478 0.05723 0.00000 0.05806 2.03452 A24 2.22441 -0.00917 -0.02751 0.00000 -0.02793 2.19647 A25 2.15703 -0.00025 -0.00341 0.00000 -0.00349 2.15355 A26 2.15243 0.00031 0.00095 0.00000 0.00087 2.15331 A27 1.97372 -0.00007 0.00254 0.00000 0.00247 1.97619 A28 2.15597 0.00027 0.00068 0.00000 0.00063 2.15659 A29 2.15280 -0.00027 -0.00230 0.00000 -0.00235 2.15045 A30 1.97441 -0.00001 0.00159 0.00000 0.00155 1.97595 A31 1.74633 0.01299 0.03870 0.00000 0.03865 1.78498 A32 1.71829 -0.01960 -0.04229 0.00000 -0.04229 1.67600 A33 2.34452 -0.00050 -0.00466 0.00000 -0.00428 2.34024 A34 2.11740 -0.00667 0.04110 0.00000 0.04095 2.15835 D1 -1.06746 0.01744 0.09355 0.00000 0.09772 -0.96974 D2 -2.91687 0.00014 -0.02940 0.00000 -0.03069 -2.94757 D3 0.94039 0.01333 0.03017 0.00000 0.03259 0.97298 D4 2.50390 0.00280 0.00372 0.00000 0.00677 2.51067 D5 0.65448 -0.01451 -0.11923 0.00000 -0.12164 0.53284 D6 -1.77144 -0.00132 -0.05966 0.00000 -0.05836 -1.82980 D7 0.06647 -0.00316 -0.02148 0.00000 -0.02201 0.04446 D8 -2.75749 -0.00813 -0.04936 0.00000 -0.05273 -2.81022 D9 2.78207 0.00896 0.06131 0.00000 0.06412 2.84619 D10 -0.04189 0.00400 0.03343 0.00000 0.03340 -0.00849 D11 1.05353 -0.01663 -0.08600 0.00000 -0.08765 0.96588 D12 -2.38547 -0.00711 -0.02884 0.00000 -0.03092 -2.41639 D13 2.89797 0.00230 0.05240 0.00000 0.05447 2.95243 D14 -0.54104 0.01182 0.10956 0.00000 0.11120 -0.42984 D15 -1.03044 -0.01339 -0.02450 0.00000 -0.02668 -1.05712 D16 1.81374 -0.00387 0.03266 0.00000 0.03006 1.84379 D17 3.00318 0.00419 0.00956 0.00000 0.00981 3.01300 D18 -0.87039 0.00065 0.00279 0.00000 0.00248 -0.86791 D19 -1.23953 -0.00145 0.00512 0.00000 0.00500 -1.23453 D20 1.17009 -0.00499 -0.00165 0.00000 -0.00234 1.16775 D21 0.82098 0.00108 -0.00186 0.00000 -0.00157 0.81941 D22 -3.05259 -0.00246 -0.00863 0.00000 -0.00890 -3.06150 D23 -0.10054 0.00085 0.00626 0.00000 0.00647 -0.09407 D24 2.85821 0.00712 0.04064 0.00000 0.04256 2.90077 D25 -2.95034 -0.00623 -0.03650 0.00000 -0.03958 -2.98992 D26 0.00840 0.00004 -0.00213 0.00000 -0.00348 0.00492 D27 -2.80028 -0.01068 -0.08141 0.00000 -0.08082 -2.88110 D28 0.34119 -0.00914 -0.06198 0.00000 -0.06139 0.27980 D29 0.00104 0.00180 -0.01231 0.00000 -0.01290 -0.01187 D30 -3.14068 0.00334 0.00712 0.00000 0.00653 -3.13415 D31 -0.87990 0.01720 0.10254 0.00000 0.10239 -0.77751 D32 -3.07786 0.00174 -0.03626 0.00000 -0.03630 -3.11416 D33 1.12809 0.00679 -0.00230 0.00000 -0.00157 1.12653 D34 2.44201 0.00994 0.06201 0.00000 0.06208 2.50408 D35 0.24405 -0.00553 -0.07679 0.00000 -0.07661 0.16744 D36 -1.83319 -0.00047 -0.04283 0.00000 -0.04188 -1.87507 D37 -3.13604 -0.00250 -0.00510 0.00000 -0.00536 -3.14140 D38 0.01186 -0.00136 0.01091 0.00000 0.01065 0.02252 D39 -0.20053 0.00591 0.03801 0.00000 0.03827 -0.16225 D40 2.94738 0.00706 0.05403 0.00000 0.05429 3.00166 D41 0.92267 -0.01197 -0.06801 0.00000 -0.07072 0.85195 D42 -2.58878 -0.00093 -0.01651 0.00000 -0.01844 -2.60722 D43 3.08500 0.00025 0.03878 0.00000 0.03994 3.12494 D44 -0.42645 0.01129 0.09028 0.00000 0.09222 -0.33423 D45 -1.06244 -0.00713 0.02066 0.00000 0.01672 -1.04572 D46 1.70930 0.00391 0.07215 0.00000 0.06900 1.77829 D47 -0.96885 0.00552 0.01678 0.00000 0.01606 -0.95279 D48 1.10311 -0.00683 -0.03249 0.00000 -0.03244 1.07067 D49 -3.02420 -0.00041 0.01810 0.00000 0.01834 -3.00586 D50 -0.13218 -0.00203 -0.01543 0.00000 -0.01566 -0.14784 D51 1.84138 -0.00472 -0.00725 0.00000 -0.00710 1.83428 Item Value Threshold Converged? Maximum Force 0.145374 0.000450 NO RMS Force 0.018645 0.000300 NO Maximum Displacement 0.215988 0.001800 NO RMS Displacement 0.053294 0.001200 NO Predicted change in Energy=-4.654125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225369 -1.261193 1.515450 2 6 0 -0.500158 0.112896 1.119189 3 6 0 0.755145 0.779001 0.663943 4 6 0 1.419488 0.001503 -0.440556 5 6 0 0.699505 -1.302044 -0.688267 6 6 0 0.355096 -2.009617 0.606794 7 1 0 1.829566 2.597307 0.493225 8 1 0 -0.740693 -1.699672 2.332186 9 1 0 -0.779259 0.622670 2.007098 10 6 0 1.060599 2.024908 0.989702 11 6 0 2.391709 0.436381 -1.231164 12 1 0 1.205709 -1.886089 -1.481894 13 1 0 0.284415 -3.072070 0.743172 14 1 0 2.838054 -0.160904 -2.012831 15 1 0 0.577201 2.565379 1.790596 16 1 0 2.830834 1.420339 -1.143381 17 16 0 -1.536015 0.108954 -0.455570 18 8 0 -1.870648 1.519350 -0.609840 19 8 0 -0.690980 -0.816013 -1.191754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456245 0.000000 3 C 2.418442 1.492223 0.000000 4 C 2.850599 2.475935 1.505248 0.000000 5 C 2.390278 2.590008 2.482401 1.509626 0.000000 6 C 1.312529 2.345009 2.817746 2.504890 1.515408 7 H 4.489512 3.462910 2.118906 2.788962 4.228226 8 H 1.060603 2.194224 3.341315 3.904929 3.369779 9 H 2.024216 1.061202 2.045214 3.348335 3.627156 10 C 3.567714 2.471542 1.323520 2.503719 3.743605 11 C 4.156289 3.740547 2.527283 1.326421 2.486044 12 H 3.379726 3.697506 3.451134 2.166354 1.107788 13 H 2.033610 3.301659 3.880543 3.483741 2.313939 14 H 4.800413 4.585649 3.519524 2.123854 2.762257 15 H 3.919500 2.761552 2.119471 3.501564 4.595289 16 H 4.858021 4.233691 2.825990 2.121074 3.487271 17 S 2.734961 1.884908 2.636605 2.957494 2.653792 18 O 3.867197 2.616466 3.010885 3.627329 3.817342 19 O 2.782792 2.497947 2.842351 2.384682 1.556655 6 7 8 9 10 6 C 0.000000 7 H 4.838461 0.000000 8 H 2.067316 5.334044 0.000000 9 H 3.190070 3.605131 2.345302 0.000000 10 C 4.113604 1.079556 4.349645 2.527141 0.000000 11 C 3.675430 2.821191 5.203088 4.536086 3.037683 12 H 2.258632 4.938738 4.286074 4.733607 4.628795 13 H 1.073500 5.881480 2.336512 4.047224 5.161630 14 H 4.055275 3.860711 5.835615 5.464318 4.117320 15 H 4.730888 1.803499 4.496757 2.379281 1.080377 16 H 4.577880 2.250838 5.879612 4.857424 2.837125 17 S 3.032039 4.291765 3.416906 2.627035 3.535830 18 O 4.346003 4.008781 4.504932 2.973806 3.377326 19 O 2.398696 4.565420 3.633383 3.508597 3.987181 11 12 13 14 15 11 C 0.000000 12 H 2.619796 0.000000 13 H 4.543999 2.684446 0.000000 14 H 1.080267 2.433662 4.753053 0.000000 15 H 4.117779 5.560556 5.741399 5.197127 0.000000 16 H 1.081068 3.699741 5.497733 1.804528 3.872751 17 S 4.016936 3.542681 3.856146 4.650846 3.942711 18 O 4.441458 4.671345 5.249388 5.192640 3.584444 19 O 3.327614 2.196969 3.128119 3.682040 4.683643 16 17 18 19 16 H 0.000000 17 S 4.611094 0.000000 18 O 4.732695 1.457736 0.000000 19 O 4.172144 1.453140 2.680329 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 0.338802 1.213474 1.577531 2 6 0 0.548581 -0.155664 1.127971 3 6 0 -0.750520 -0.772066 0.729079 4 6 0 -1.453999 0.056141 -0.312537 5 6 0 -0.710582 1.345344 -0.566024 6 6 0 -0.270504 2.004490 0.725610 7 1 0 -1.887399 -2.553211 0.571632 8 1 0 0.913589 1.612921 2.374364 9 1 0 0.863166 -0.699033 1.983505 10 6 0 -1.074031 -2.017785 1.037672 11 6 0 -2.483084 -0.327452 -1.056334 12 1 0 -1.244079 1.966627 -1.312070 13 1 0 -0.160016 3.060036 0.886910 14 1 0 -2.955757 0.305002 -1.793599 15 1 0 -0.561556 -2.595093 1.793514 16 1 0 -2.945869 -1.300645 -0.970117 17 16 0 1.491077 -0.135025 -0.504253 18 8 0 1.773501 -1.549250 -0.716855 19 8 0 0.633088 0.834865 -1.163633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3578909 1.1703319 0.9872978 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 355.3216968841 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998708 0.006103 -0.018331 -0.046999 Ang= 5.83 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) = 0.206652625993E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033393660 0.005890485 0.011518906 2 6 0.025624178 0.008379031 0.029577958 3 6 0.005611377 -0.005104145 -0.038197998 4 6 -0.014145542 0.007364798 0.012406640 5 6 0.000549896 -0.007480201 0.005773713 6 6 0.013426149 -0.024920760 -0.050958984 7 1 0.003077107 0.000187955 0.002355603 8 1 -0.001169166 0.000140921 0.021343973 9 1 -0.029309308 0.020971568 0.014880428 10 6 0.010086955 0.013605116 0.007893697 11 6 0.009355988 0.002305845 -0.001581276 12 1 -0.013678411 -0.002441349 0.001057484 13 1 0.016226668 -0.009897567 -0.010512676 14 1 -0.000473045 0.000624056 -0.001892108 15 1 -0.001960389 0.002265994 -0.001482388 16 1 0.001860657 0.000321689 0.000814290 17 16 -0.072266396 0.067492888 0.042728830 18 8 0.005253997 -0.008226085 -0.002271052 19 8 0.075322945 -0.071480237 -0.043455036 ------------------------------------------------------------------- Cartesian Forces: Max 0.075322945 RMS 0.025059348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094692694 RMS 0.014069212 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.00829 0.01069 0.01579 0.02099 Eigenvalues --- 0.02239 0.02424 0.02861 0.02866 0.02882 Eigenvalues --- 0.02885 0.04379 0.05376 0.05776 0.06362 Eigenvalues --- 0.07979 0.08617 0.09980 0.12007 0.13128 Eigenvalues --- 0.14310 0.14523 0.14876 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.18513 0.19626 0.20697 Eigenvalues --- 0.23075 0.23871 0.24135 0.24632 0.26411 Eigenvalues --- 0.26657 0.27137 0.27978 0.28958 0.31839 Eigenvalues --- 0.34747 0.35806 0.35919 0.35989 0.36041 Eigenvalues --- 0.42305 0.43423 0.57116 0.57766 0.70335 Eigenvalues --- 1.19982 RFO step: Lambda=-4.36637106D-02 EMin= 7.70965230D-03 Quartic linear search produced a step of -0.04190. Iteration 1 RMS(Cart)= 0.05299801 RMS(Int)= 0.00220352 Iteration 2 RMS(Cart)= 0.00210235 RMS(Int)= 0.00121909 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00121908 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75191 0.02770 0.00391 0.05914 0.06380 2.81571 R2 2.48032 0.06699 0.00771 0.09688 0.10450 2.58482 R3 2.00425 0.01695 0.00155 0.02996 0.03151 2.03576 R4 2.81989 0.02397 0.00332 0.04602 0.04990 2.86979 R5 2.00538 0.03023 0.01312 0.04014 0.05326 2.05864 R6 3.56196 0.01102 -0.00297 0.06448 0.06187 3.62384 R7 2.84451 0.00145 -0.00097 -0.00985 -0.01077 2.83374 R8 2.50109 0.01986 0.00093 0.02390 0.02483 2.52592 R9 2.85278 0.01472 0.00172 0.01573 0.01693 2.86970 R10 2.50657 0.01053 0.00070 0.01120 0.01191 2.51848 R11 2.86371 -0.01636 -0.00910 0.02707 0.01713 2.88083 R12 2.09342 -0.00572 0.00323 -0.03795 -0.03471 2.05870 R13 2.94165 -0.02137 0.00175 -0.07293 -0.07147 2.87018 R14 2.02862 0.00739 0.00431 -0.00684 -0.00254 2.02609 R15 2.04006 0.00121 0.00000 0.00276 0.00276 2.04282 R16 2.04162 0.00091 -0.00002 0.00221 0.00219 2.04380 R17 2.04141 0.00083 0.00002 0.00180 0.00181 2.04322 R18 2.04292 0.00111 0.00003 0.00242 0.00244 2.04536 R19 2.75472 -0.00892 0.00299 -0.03078 -0.02779 2.72694 R20 2.74604 0.09469 -0.00583 0.09451 0.08861 2.83465 A1 2.01874 -0.00335 -0.00491 0.02965 0.02437 2.04312 A2 2.10361 -0.00247 0.00208 -0.02190 -0.02283 2.08079 A3 2.10860 0.00835 0.00133 0.02942 0.02812 2.13672 A4 1.92355 -0.00427 -0.00157 0.02406 0.01848 1.94203 A5 1.84962 0.01170 -0.00365 0.10357 0.09385 1.94347 A6 1.90611 -0.00638 0.00186 -0.07883 -0.07630 1.82981 A7 1.83597 0.01023 -0.00278 0.08399 0.07699 1.91296 A8 1.78069 -0.00096 0.00218 -0.03945 -0.03712 1.74356 A9 2.15976 -0.01048 0.00321 -0.08342 -0.07792 2.08183 A10 1.94396 0.00366 -0.00199 0.02576 0.02369 1.96765 A11 2.14036 0.00245 0.00192 0.00138 0.00246 2.14282 A12 2.17120 -0.00513 -0.00051 -0.01172 -0.01329 2.15791 A13 1.93470 0.01415 -0.00021 0.03241 0.03160 1.96630 A14 2.20372 -0.00994 -0.00103 -0.01708 -0.01795 2.18577 A15 2.13515 -0.00395 0.00099 -0.01190 -0.01071 2.12444 A16 1.95125 0.00156 0.00011 0.02062 0.02047 1.97172 A17 1.93357 0.00769 -0.00110 0.04023 0.03932 1.97289 A18 1.78184 -0.00033 0.00177 -0.00288 -0.00095 1.78089 A19 2.06000 -0.00678 -0.00370 -0.00751 -0.01251 2.04748 A20 1.79178 0.00333 0.00292 -0.03177 -0.02935 1.76243 A21 1.91885 -0.00546 0.00087 -0.02694 -0.02647 1.89238 A22 2.01075 -0.00001 0.00078 -0.01684 -0.01627 1.99448 A23 2.03452 0.01729 -0.00243 0.10054 0.09835 2.13287 A24 2.19647 -0.01560 0.00117 -0.06959 -0.06933 2.12715 A25 2.15355 0.00064 0.00015 0.00202 0.00216 2.15570 A26 2.15331 0.00067 -0.00004 0.00324 0.00319 2.15650 A27 1.97619 -0.00132 -0.00010 -0.00539 -0.00550 1.97069 A28 2.15659 0.00056 -0.00003 0.00270 0.00267 2.15927 A29 2.15045 0.00018 0.00010 0.00020 0.00030 2.15075 A30 1.97595 -0.00073 -0.00006 -0.00294 -0.00300 1.97295 A31 1.78498 0.00305 -0.00162 0.01156 0.00996 1.79494 A32 1.67600 -0.00544 0.00177 0.00101 0.00324 1.67924 A33 2.34024 -0.00533 0.00018 -0.03139 -0.03164 2.30860 A34 2.15835 -0.00237 -0.00172 0.02526 0.02292 2.18128 D1 -0.96974 0.01310 -0.00409 0.10337 0.09993 -0.86981 D2 -2.94757 -0.00294 0.00129 -0.06009 -0.06202 -3.00959 D3 0.97298 0.00637 -0.00137 0.02722 0.02640 0.99938 D4 2.51067 0.00351 -0.00028 -0.01924 -0.01785 2.49282 D5 0.53284 -0.01253 0.00510 -0.18270 -0.17979 0.35305 D6 -1.82980 -0.00322 0.00245 -0.09539 -0.09137 -1.92117 D7 0.04446 -0.00228 0.00092 -0.03685 -0.03634 0.00811 D8 -2.81022 -0.00512 0.00221 -0.07153 -0.07240 -2.88262 D9 2.84619 0.00506 -0.00269 0.07540 0.07484 2.92103 D10 -0.00849 0.00222 -0.00140 0.04072 0.03878 0.03029 D11 0.96588 -0.01096 0.00367 -0.09253 -0.08947 0.87641 D12 -2.41639 -0.00751 0.00130 -0.02808 -0.02684 -2.44323 D13 2.95243 0.00600 -0.00228 0.08257 0.08123 3.03366 D14 -0.42984 0.00946 -0.00466 0.14702 0.14385 -0.28598 D15 -1.05712 -0.00140 0.00112 0.00786 0.00844 -1.04868 D16 1.84379 0.00205 -0.00126 0.07231 0.07106 1.91485 D17 3.01300 0.00516 -0.00041 0.02704 0.02649 3.03949 D18 -0.86791 -0.00186 -0.00010 -0.00238 -0.00289 -0.87080 D19 -1.23453 -0.00280 -0.00021 0.00223 0.00302 -1.23151 D20 1.16775 -0.00982 0.00010 -0.02719 -0.02637 1.14138 D21 0.81941 0.00389 0.00007 0.03130 0.03005 0.84946 D22 -3.06150 -0.00314 0.00037 0.00188 0.00067 -3.06083 D23 -0.09407 0.00030 -0.00027 0.02790 0.02770 -0.06637 D24 2.90077 0.00224 -0.00178 0.05352 0.05167 2.95244 D25 -2.98992 -0.00450 0.00166 -0.04020 -0.03820 -3.02812 D26 0.00492 -0.00257 0.00015 -0.01458 -0.01424 -0.00932 D27 -2.88110 -0.00568 0.00339 -0.08772 -0.08399 -2.96509 D28 0.27980 -0.00528 0.00257 -0.07858 -0.07567 0.20413 D29 -0.01187 -0.00037 0.00054 -0.00932 -0.00912 -0.02099 D30 -3.13415 0.00003 -0.00027 -0.00018 -0.00080 -3.13495 D31 -0.77751 -0.00280 -0.00429 0.00516 0.00144 -0.77607 D32 -3.11416 -0.00173 0.00152 -0.04005 -0.03912 3.12991 D33 1.12653 0.00140 0.00007 -0.02487 -0.02510 1.10142 D34 2.50408 -0.00397 -0.00260 -0.01856 -0.02068 2.48341 D35 0.16744 -0.00291 0.00321 -0.06377 -0.06124 0.10619 D36 -1.87507 0.00023 0.00175 -0.04860 -0.04722 -1.92229 D37 -3.14140 -0.00022 0.00022 0.00685 0.00740 -3.13400 D38 0.02252 -0.00030 -0.00045 0.00910 0.00898 0.03150 D39 -0.16225 0.00323 -0.00160 0.03851 0.03658 -0.12567 D40 3.00166 0.00314 -0.00227 0.04077 0.03816 3.03983 D41 0.85195 -0.00612 0.00296 -0.02149 -0.01807 0.83388 D42 -2.60722 0.00358 0.00077 0.05020 0.04957 -2.55765 D43 3.12494 0.00039 -0.00167 0.05267 0.05133 -3.10691 D44 -0.33423 0.01009 -0.00386 0.12436 0.11896 -0.21526 D45 -1.04572 -0.00799 -0.00070 -0.01006 -0.00952 -1.05524 D46 1.77829 0.00171 -0.00289 0.06163 0.05811 1.83641 D47 -0.95279 0.00597 -0.00067 0.03328 0.03277 -0.92001 D48 1.07067 0.00871 0.00136 0.04353 0.04448 1.11515 D49 -3.00586 -0.00033 -0.00077 0.00022 -0.00026 -3.00613 D50 -0.14784 0.00250 0.00066 -0.01222 -0.01201 -0.15985 D51 1.83428 -0.00182 0.00030 -0.01073 -0.01058 1.82370 Item Value Threshold Converged? Maximum Force 0.094693 0.000450 NO RMS Force 0.014069 0.000300 NO Maximum Displacement 0.209018 0.001800 NO RMS Displacement 0.052266 0.001200 NO Predicted change in Energy=-2.795424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269357 -1.286150 1.524950 2 6 0 -0.513167 0.142866 1.180578 3 6 0 0.746787 0.804512 0.650509 4 6 0 1.401961 0.012496 -0.441325 5 6 0 0.706308 -1.312076 -0.701461 6 6 0 0.348156 -2.057576 0.579150 7 1 0 1.900591 2.591393 0.487363 8 1 0 -0.755341 -1.709369 2.388220 9 1 0 -0.884882 0.700065 2.039718 10 6 0 1.099465 2.052636 0.973711 11 6 0 2.392595 0.448327 -1.219044 12 1 0 1.170445 -1.887467 -1.501670 13 1 0 0.357980 -3.128358 0.632564 14 1 0 2.843035 -0.142286 -2.004749 15 1 0 0.629985 2.620552 1.765404 16 1 0 2.843602 1.426491 -1.112792 17 16 0 -1.558451 0.089422 -0.426254 18 8 0 -1.888237 1.477804 -0.640684 19 8 0 -0.667276 -0.862199 -1.168086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490007 0.000000 3 C 2.483559 1.518629 0.000000 4 C 2.888949 2.513023 1.499548 0.000000 5 C 2.430947 2.673210 2.511853 1.518582 0.000000 6 C 1.367829 2.438347 2.890597 2.537139 1.524471 7 H 4.562960 3.507429 2.133266 2.786002 4.251668 8 H 1.077279 2.224370 3.405235 3.952859 3.440987 9 H 2.142173 1.089386 2.145497 3.443542 3.754285 10 C 3.650347 2.508107 1.336658 2.501201 3.779161 11 C 4.198083 3.780866 2.516104 1.332723 2.492082 12 H 3.405149 3.761816 3.472479 2.188102 1.089418 13 H 2.140942 3.429304 3.952083 3.479669 2.280316 14 H 4.842952 4.635916 3.512987 2.131888 2.762710 15 H 4.016087 2.790654 2.134159 3.502508 4.642932 16 H 4.899655 4.263232 2.809399 2.128046 3.498138 17 S 2.713146 1.917651 2.642895 2.961450 2.677512 18 O 3.866547 2.643837 3.010623 3.607253 3.810353 19 O 2.755089 2.559322 2.843376 2.361147 1.518835 6 7 8 9 10 6 C 0.000000 7 H 4.902183 0.000000 8 H 2.147483 5.400350 0.000000 9 H 3.355327 3.707531 2.437951 0.000000 10 C 4.196902 1.081016 4.426491 2.627443 0.000000 11 C 3.700376 2.783276 5.251429 4.628688 3.009014 12 H 2.243861 4.954751 4.344147 4.843668 4.653704 13 H 1.072158 5.925899 2.517010 4.263989 5.244891 14 H 4.070540 3.817306 5.890860 5.564588 4.090103 15 H 4.834409 1.802409 4.588600 2.461371 1.081535 16 H 4.607456 2.192433 5.919721 4.936356 2.790621 17 S 3.042300 4.365721 3.435390 2.628231 3.588681 18 O 4.357564 4.107041 4.540461 2.965831 3.444280 19 O 2.347949 4.611046 3.656879 3.574636 4.025535 11 12 13 14 15 11 C 0.000000 12 H 2.651313 0.000000 13 H 4.512293 2.599013 0.000000 14 H 1.081227 2.469069 4.695482 0.000000 15 H 4.090512 5.593578 5.865772 5.171549 0.000000 16 H 1.082360 3.732693 5.474600 1.804619 3.822289 17 S 4.045750 3.537158 3.892032 4.681711 3.999905 18 O 4.440703 4.628378 5.280472 5.183657 3.665594 19 O 3.329096 2.130650 3.070662 3.679750 4.734745 16 17 18 19 16 H 0.000000 17 S 4.651576 0.000000 18 O 4.755609 1.443033 0.000000 19 O 4.191351 1.500030 2.691563 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 0.500874 1.157853 1.598866 2 6 0 0.553133 -0.268344 1.170669 3 6 0 -0.807991 -0.753540 0.703593 4 6 0 -1.438547 0.166286 -0.298887 5 6 0 -0.612657 1.416354 -0.546531 6 6 0 -0.084935 2.044950 0.738143 7 1 0 -2.170107 -2.387284 0.541294 8 1 0 1.089723 1.475336 2.443254 9 1 0 0.914458 -0.910427 1.973126 10 6 0 -1.280884 -1.969892 0.992582 11 6 0 -2.523185 -0.111564 -1.021734 12 1 0 -1.059486 2.083649 -1.282664 13 1 0 0.033445 3.105430 0.842502 14 1 0 -2.953697 0.568489 -1.743703 15 1 0 -0.828463 -2.629904 1.720194 16 1 0 -3.076711 -1.037040 -0.928968 17 16 0 1.487100 -0.244455 -0.504002 18 8 0 1.638019 -1.647196 -0.807124 19 8 0 0.664780 0.840997 -1.133029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3364590 1.1608698 0.9696224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.4285934892 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999066 -0.012492 -0.005418 0.041004 Ang= -4.95 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) = -0.646749143118E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9998 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 0.000053274 -0.008613427 -0.027554443 2 6 0.030636022 -0.010195343 0.012070847 3 6 -0.006161486 -0.001867500 -0.014946752 4 6 -0.006753108 0.003262773 0.007961661 5 6 -0.009495752 0.002777072 0.022332403 6 6 -0.013267813 0.025919180 -0.001403404 7 1 0.000896642 -0.000768499 0.001411736 8 1 0.003608014 0.001438115 0.006447681 9 1 -0.012326475 0.005128942 -0.000794198 10 6 0.002992854 -0.003064092 0.004627067 11 6 0.004214570 -0.000595286 0.001834431 12 1 -0.005323269 -0.004905855 -0.004096839 13 1 0.009182974 -0.002191674 -0.001894862 14 1 -0.000843826 0.000579084 -0.000767442 15 1 -0.001454326 0.000384490 -0.001984435 16 1 0.000669708 -0.000168573 0.000312479 17 16 -0.047436854 0.036196589 0.037117052 18 8 0.003087088 0.003988985 -0.003918450 19 8 0.047721762 -0.047304980 -0.036754532 ------------------------------------------------------------------- Cartesian Forces: Max 0.047721762 RMS 0.016312736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058420607 RMS 0.007327916 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.71D-02 DEPred=-2.80D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 8.4853D-01 1.5373D+00 Trust test= 9.71D-01 RLast= 5.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.00797 0.01033 0.01540 0.02033 Eigenvalues --- 0.02278 0.02308 0.02852 0.02870 0.02882 Eigenvalues --- 0.02890 0.04586 0.05185 0.05313 0.06441 Eigenvalues --- 0.07982 0.08800 0.10865 0.11959 0.12772 Eigenvalues --- 0.14481 0.14740 0.15322 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.18459 0.19292 0.20897 Eigenvalues --- 0.22823 0.23952 0.24388 0.24739 0.26508 Eigenvalues --- 0.26708 0.27124 0.27970 0.29156 0.31351 Eigenvalues --- 0.34587 0.35805 0.35919 0.35989 0.36041 Eigenvalues --- 0.42461 0.53905 0.57155 0.63331 0.69018 Eigenvalues --- 0.94963 RFO step: Lambda=-1.87960094D-02 EMin= 7.51368087D-03 Quartic linear search produced a step of 0.39029. Iteration 1 RMS(Cart)= 0.05277822 RMS(Int)= 0.00427692 Iteration 2 RMS(Cart)= 0.00351324 RMS(Int)= 0.00188061 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00188052 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00188052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81571 -0.00518 0.02490 -0.03662 -0.01053 2.80517 R2 2.58482 -0.01505 0.04079 -0.08647 -0.04533 2.53949 R3 2.03576 0.00297 0.01230 0.00622 0.01852 2.05428 R4 2.86979 -0.00544 0.01948 -0.03461 -0.01404 2.85575 R5 2.05864 0.00620 0.02079 0.02122 0.04201 2.10065 R6 3.62384 0.00219 0.02415 0.02974 0.05347 3.67730 R7 2.83374 -0.00866 -0.00420 -0.03638 -0.04027 2.79347 R8 2.52592 -0.00160 0.00969 -0.00651 0.00318 2.52910 R9 2.86970 0.00028 0.00661 -0.00676 -0.00099 2.86871 R10 2.51848 0.00214 0.00465 0.00261 0.00725 2.52573 R11 2.88083 -0.01863 0.00668 -0.02384 -0.01802 2.86281 R12 2.05870 0.00333 -0.01355 0.01007 -0.00348 2.05522 R13 2.87018 -0.01269 -0.02789 -0.04865 -0.07651 2.79368 R14 2.02609 0.00218 -0.00099 0.00103 0.00004 2.02612 R15 2.04282 -0.00035 0.00108 -0.00131 -0.00023 2.04259 R16 2.04380 -0.00062 0.00085 -0.00215 -0.00130 2.04251 R17 2.04322 -0.00011 0.00071 -0.00049 0.00022 2.04344 R18 2.04536 0.00016 0.00095 0.00039 0.00135 2.04671 R19 2.72694 0.00371 -0.01084 -0.00008 -0.01092 2.71601 R20 2.83465 0.05842 0.03458 0.06402 0.09796 2.93261 A1 2.04312 0.00267 0.00951 0.00801 0.01640 2.05951 A2 2.08079 -0.00218 -0.00891 -0.00169 -0.01707 2.06372 A3 2.13672 0.00068 0.01097 0.01684 0.02142 2.15814 A4 1.94203 -0.00582 0.00721 0.00717 0.01128 1.95331 A5 1.94347 0.00612 0.03663 0.03660 0.06496 2.00842 A6 1.82981 0.00054 -0.02978 -0.01129 -0.03950 1.79031 A7 1.91296 0.00195 0.03005 0.03244 0.05734 1.97029 A8 1.74356 0.00582 -0.01449 0.00851 -0.00583 1.73773 A9 2.08183 -0.00936 -0.03041 -0.07602 -0.10406 1.97777 A10 1.96765 0.00222 0.00925 0.00142 0.01017 1.97782 A11 2.14282 -0.00164 0.00096 0.00115 -0.00093 2.14189 A12 2.15791 0.00015 -0.00519 0.01170 0.00345 2.16136 A13 1.96630 0.00157 0.01233 -0.00675 0.00490 1.97119 A14 2.18577 -0.00126 -0.00701 0.00367 -0.00372 2.18205 A15 2.12444 0.00001 -0.00418 0.00781 0.00333 2.12777 A16 1.97172 -0.00652 0.00799 -0.02233 -0.01477 1.95695 A17 1.97289 0.00396 0.01535 0.02988 0.04593 2.01882 A18 1.78089 0.00753 -0.00037 0.04212 0.04217 1.82307 A19 2.04748 0.00068 -0.00488 -0.02140 -0.02723 2.02025 A20 1.76243 0.00263 -0.01145 0.01285 0.00123 1.76366 A21 1.89238 -0.00764 -0.01033 -0.03537 -0.04749 1.84490 A22 1.99448 0.00687 -0.00635 0.00880 0.00258 1.99706 A23 2.13287 0.00258 0.03839 0.03922 0.07628 2.20915 A24 2.12715 -0.00831 -0.02706 -0.03104 -0.06124 2.06590 A25 2.15570 0.00023 0.00084 0.00140 0.00221 2.15791 A26 2.15650 -0.00031 0.00125 -0.00219 -0.00097 2.15553 A27 1.97069 0.00009 -0.00215 0.00113 -0.00104 1.96966 A28 2.15927 -0.00002 0.00104 -0.00016 0.00086 2.16012 A29 2.15075 0.00023 0.00012 0.00157 0.00166 2.15241 A30 1.97295 -0.00020 -0.00117 -0.00114 -0.00234 1.97061 A31 1.79494 0.00380 0.00389 0.00508 0.00830 1.80323 A32 1.67924 -0.00781 0.00126 -0.01189 -0.01159 1.66764 A33 2.30860 -0.00145 -0.01235 -0.04950 -0.06214 2.24646 A34 2.18128 -0.01000 0.00895 -0.03161 -0.02206 2.15921 D1 -0.86981 0.00243 0.03900 0.01690 0.05628 -0.81354 D2 -3.00959 -0.00029 -0.02421 -0.05608 -0.08381 -3.09340 D3 0.99938 0.00705 0.01030 0.02396 0.03467 1.03405 D4 2.49282 -0.00332 -0.00697 -0.09701 -0.10241 2.39041 D5 0.35305 -0.00604 -0.07017 -0.16998 -0.24250 0.11055 D6 -1.92117 0.00130 -0.03566 -0.08994 -0.12402 -2.04519 D7 0.00811 -0.00172 -0.01418 -0.02458 -0.03932 -0.03121 D8 -2.88262 -0.00543 -0.02826 -0.09237 -0.12703 -3.00966 D9 2.92103 0.00384 0.02921 0.09068 0.12336 3.04439 D10 0.03029 0.00014 0.01514 0.02289 0.03565 0.06595 D11 0.87641 -0.00477 -0.03492 -0.02810 -0.06282 0.81359 D12 -2.44323 -0.00034 -0.01048 0.05813 0.04786 -2.39538 D13 3.03366 0.00040 0.03170 0.04628 0.07918 3.11284 D14 -0.28598 0.00484 0.05615 0.13251 0.18986 -0.09613 D15 -1.04868 -0.00625 0.00329 -0.02188 -0.01932 -1.06800 D16 1.91485 -0.00182 0.02773 0.06435 0.09136 2.00622 D17 3.03949 0.00579 0.01034 0.05522 0.06653 3.10601 D18 -0.87080 0.00225 -0.00113 -0.00239 -0.00308 -0.87389 D19 -1.23151 0.00186 0.00118 0.06259 0.06456 -1.16695 D20 1.14138 -0.00169 -0.01029 0.00498 -0.00505 1.13633 D21 0.84946 0.00380 0.01173 0.07059 0.08047 0.92993 D22 -3.06083 0.00026 0.00026 0.01298 0.01086 -3.04997 D23 -0.06637 0.00118 0.01081 0.03526 0.04614 -0.02023 D24 2.95244 0.00407 0.02017 0.07896 0.09890 3.05134 D25 -3.02812 -0.00309 -0.01491 -0.05057 -0.06546 -3.09358 D26 -0.00932 -0.00021 -0.00556 -0.00687 -0.01270 -0.02201 D27 -2.96509 -0.00409 -0.03278 -0.08108 -0.11352 -3.07862 D28 0.20413 -0.00460 -0.02953 -0.09734 -0.12653 0.07760 D29 -0.02099 0.00101 -0.00356 0.01336 0.00946 -0.01152 D30 -3.13495 0.00050 -0.00031 -0.00290 -0.00355 -3.13849 D31 -0.77607 0.00066 0.00056 -0.02627 -0.02592 -0.80199 D32 3.12991 0.00233 -0.01527 -0.00182 -0.01723 3.11267 D33 1.10142 0.00518 -0.00980 0.00200 -0.00850 1.09292 D34 2.48341 -0.00200 -0.00807 -0.06794 -0.07625 2.40716 D35 0.10619 -0.00033 -0.02390 -0.04348 -0.06756 0.03863 D36 -1.92229 0.00252 -0.01843 -0.03967 -0.05883 -1.98112 D37 -3.13400 -0.00053 0.00289 0.00290 0.00606 -3.12794 D38 0.03150 -0.00100 0.00351 -0.01156 -0.00778 0.02372 D39 -0.12567 0.00269 0.01428 0.04934 0.06335 -0.06233 D40 3.03983 0.00222 0.01489 0.03489 0.04951 3.08933 D41 0.83388 0.00009 -0.00705 0.02649 0.02027 0.85415 D42 -2.55765 0.00552 0.01935 0.10525 0.12142 -2.43623 D43 -3.10691 -0.00034 0.02003 0.02468 0.04573 -3.06118 D44 -0.21526 0.00509 0.04643 0.10345 0.14688 -0.06838 D45 -1.05524 -0.00758 -0.00372 -0.02038 -0.02318 -1.07842 D46 1.83641 -0.00216 0.02268 0.05839 0.07798 1.91438 D47 -0.92001 0.00145 0.01279 0.00416 0.01646 -0.90355 D48 1.11515 -0.00222 0.01736 -0.00184 0.01508 1.13023 D49 -3.00613 -0.00354 -0.00010 -0.03577 -0.03530 -3.04143 D50 -0.15985 0.00143 -0.00469 0.00161 -0.00372 -0.16357 D51 1.82370 -0.00195 -0.00413 -0.02900 -0.03265 1.79105 Item Value Threshold Converged? Maximum Force 0.058421 0.000450 NO RMS Force 0.007328 0.000300 NO Maximum Displacement 0.225213 0.001800 NO RMS Displacement 0.053859 0.001200 NO Predicted change in Energy=-1.242330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270596 -1.278773 1.497095 2 6 0 -0.509903 0.154082 1.191805 3 6 0 0.717128 0.820162 0.613479 4 6 0 1.362496 0.030110 -0.456336 5 6 0 0.664167 -1.291976 -0.718866 6 6 0 0.338251 -2.029620 0.563586 7 1 0 1.962044 2.554298 0.541512 8 1 0 -0.649274 -1.674909 2.435936 9 1 0 -0.972541 0.740305 2.015215 10 6 0 1.120460 2.041026 0.984928 11 6 0 2.399821 0.439716 -1.192934 12 1 0 1.086180 -1.897175 -1.517902 13 1 0 0.477157 -3.092450 0.589333 14 1 0 2.848850 -0.150940 -1.979574 15 1 0 0.646185 2.612876 1.769965 16 1 0 2.884903 1.398406 -1.056354 17 16 0 -1.615058 0.067730 -0.407533 18 8 0 -1.897751 1.448396 -0.689557 19 8 0 -0.688321 -0.910179 -1.177698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484434 0.000000 3 C 2.482318 1.511200 0.000000 4 C 2.862876 2.497522 1.478238 0.000000 5 C 2.405086 2.668368 2.497814 1.518057 0.000000 6 C 1.343839 2.425403 2.875290 2.516309 1.514934 7 H 4.537649 3.506343 2.135937 2.779691 4.250513 8 H 1.087080 2.216415 3.378429 3.914020 3.438683 9 H 2.199512 1.111618 2.196866 3.473520 3.779441 10 C 3.635714 2.502286 1.338342 2.485881 3.770944 11 C 4.161801 3.772938 2.497864 1.336561 2.497197 12 H 3.363550 3.754684 3.473170 2.217589 1.087575 13 H 2.161618 3.446336 3.920038 3.409932 2.233397 14 H 4.805224 4.629461 3.494454 2.135949 2.768427 15 H 4.007478 2.777855 2.134553 3.484279 4.630602 16 H 4.862568 4.257613 2.796777 2.133067 3.504814 17 S 2.692258 1.945946 2.654752 2.978192 2.672189 18 O 3.855714 2.672245 2.988339 3.563024 3.751523 19 O 2.732192 2.603657 2.859664 2.368619 1.478350 6 7 8 9 10 6 C 0.000000 7 H 4.863075 0.000000 8 H 2.146327 5.319212 0.000000 9 H 3.390853 3.751554 2.472806 0.000000 10 C 4.166478 1.080894 4.364121 2.670958 0.000000 11 C 3.665113 2.769731 5.190117 4.664268 2.990659 12 H 2.215747 4.982363 4.323660 4.865958 4.666343 13 H 1.072178 5.838916 2.586158 4.338753 5.188729 14 H 4.037352 3.802711 5.835759 5.599615 4.071894 15 H 4.806552 1.801115 4.528447 2.487357 1.080848 16 H 4.567385 2.177368 5.842240 4.974687 2.773636 17 S 3.026114 4.458628 3.472009 2.595167 3.649096 18 O 4.320494 4.199591 4.591561 2.945029 3.502100 19 O 2.310643 4.688573 3.693872 3.605491 4.081451 11 12 13 14 15 11 C 0.000000 12 H 2.700429 0.000000 13 H 4.398785 2.498005 0.000000 14 H 1.081343 2.523784 4.569102 0.000000 15 H 4.071441 5.598592 5.828654 5.152616 0.000000 16 H 1.083072 3.782762 5.354747 1.803914 3.804587 17 S 4.107856 3.520008 3.918908 4.737679 4.041347 18 O 4.442966 4.558821 5.281575 5.172257 3.725167 19 O 3.370322 2.058824 3.040237 3.705540 4.783465 16 17 18 19 16 H 0.000000 17 S 4.737227 0.000000 18 O 4.796959 1.437252 0.000000 19 O 4.255845 1.551870 2.695159 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 0.473672 1.085578 1.623068 2 6 0 0.490217 -0.334861 1.192228 3 6 0 -0.841804 -0.767713 0.624701 4 6 0 -1.405749 0.195461 -0.344551 5 6 0 -0.533093 1.422944 -0.534951 6 6 0 -0.054668 1.993114 0.784534 7 1 0 -2.327525 -2.295096 0.476510 8 1 0 0.941480 1.341255 2.570448 9 1 0 0.893752 -1.049804 1.941701 10 6 0 -1.403940 -1.946620 0.916835 11 6 0 -2.518959 0.002338 -1.058599 12 1 0 -0.892775 2.148732 -1.260679 13 1 0 -0.036435 3.058640 0.902370 14 1 0 -2.906992 0.716540 -1.771796 15 1 0 -0.988274 -2.645717 1.628676 16 1 0 -3.132746 -0.886114 -0.975151 17 16 0 1.534344 -0.267863 -0.448508 18 8 0 1.602259 -1.645001 -0.854180 19 8 0 0.730984 0.894492 -1.090260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3510565 1.1497706 0.9657991 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.5556054986 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.016588 0.014617 0.014412 Ang= -3.02 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) = -0.202966247978E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9994 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 -0.003207124 0.002403084 0.006600863 2 6 0.005625362 -0.001020254 -0.001074425 3 6 -0.005445958 0.003897099 0.004143622 4 6 0.005298359 -0.001055573 -0.004548183 5 6 -0.006723388 0.003180521 0.014066745 6 6 0.002397381 0.005811730 -0.008849642 7 1 -0.000271260 -0.000353053 0.000203572 8 1 0.001268102 0.000929478 0.000193630 9 1 0.000129664 -0.003968808 -0.006798313 10 6 0.000510154 -0.002242339 0.002915901 11 6 0.000556268 -0.002004415 0.001803574 12 1 0.001379469 -0.003436686 -0.005779888 13 1 0.003622316 -0.002670826 0.002576668 14 1 -0.000678295 0.000196577 -0.000023256 15 1 -0.000746495 0.000066807 -0.001036146 16 1 -0.000142803 -0.000416981 0.000122946 17 16 -0.027447198 0.016077687 0.033894798 18 8 0.001758184 0.009782712 -0.005684542 19 8 0.022117262 -0.025176761 -0.032727922 ------------------------------------------------------------------- Cartesian Forces: Max 0.033894798 RMS 0.009574107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039303913 RMS 0.004719908 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.38D-02 DEPred=-1.24D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-01 DXNew= 1.4270D+00 1.8620D+00 Trust test= 1.11D+00 RLast= 6.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.00797 0.01028 0.01505 0.01957 Eigenvalues --- 0.02055 0.02305 0.02805 0.02873 0.02880 Eigenvalues --- 0.02887 0.03967 0.05046 0.05435 0.06711 Eigenvalues --- 0.08289 0.09081 0.11346 0.11809 0.12156 Eigenvalues --- 0.14601 0.15049 0.15901 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.18173 0.20255 0.21130 Eigenvalues --- 0.23146 0.24269 0.24891 0.25281 0.26634 Eigenvalues --- 0.26649 0.27186 0.27960 0.29579 0.32050 Eigenvalues --- 0.34592 0.35808 0.35920 0.35989 0.36043 Eigenvalues --- 0.42954 0.54169 0.57186 0.63916 0.67165 Eigenvalues --- 0.78416 RFO step: Lambda=-7.09322594D-03 EMin= 7.39750676D-03 Quartic linear search produced a step of 0.45600. Iteration 1 RMS(Cart)= 0.05611007 RMS(Int)= 0.00248423 Iteration 2 RMS(Cart)= 0.00275335 RMS(Int)= 0.00117289 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00117288 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80517 -0.00214 -0.00480 -0.00504 -0.00935 2.79582 R2 2.53949 0.00560 -0.02067 0.03051 0.01019 2.54967 R3 2.05428 -0.00061 0.00845 0.00062 0.00906 2.06335 R4 2.85575 -0.00406 -0.00640 -0.01540 -0.02105 2.83470 R5 2.10065 -0.00718 0.01916 -0.05585 -0.03669 2.06396 R6 3.67730 -0.00206 0.02438 0.00296 0.02677 3.70408 R7 2.79347 0.00532 -0.01836 0.02167 0.00364 2.79710 R8 2.52910 -0.00188 0.00145 -0.00092 0.00053 2.52963 R9 2.86871 0.00062 -0.00045 0.00624 0.00529 2.87400 R10 2.52573 -0.00194 0.00331 -0.00377 -0.00047 2.52527 R11 2.86281 -0.00311 -0.00822 0.00603 -0.00233 2.86048 R12 2.05522 0.00669 -0.00159 0.02450 0.02291 2.07813 R13 2.79368 0.00243 -0.03489 0.01558 -0.01915 2.77453 R14 2.02612 0.00318 0.00002 0.01118 0.01119 2.03732 R15 2.04259 -0.00046 -0.00011 -0.00119 -0.00130 2.04130 R16 2.04251 -0.00039 -0.00059 -0.00090 -0.00149 2.04102 R17 2.04344 -0.00037 0.00010 -0.00111 -0.00101 2.04244 R18 2.04671 -0.00042 0.00061 -0.00128 -0.00067 2.04604 R19 2.71601 0.01017 -0.00498 0.01197 0.00699 2.72300 R20 2.93261 0.03930 0.04467 0.05117 0.09526 3.02787 A1 2.05951 -0.00086 0.00748 -0.01729 -0.01050 2.04901 A2 2.06372 0.00007 -0.00778 0.00210 -0.00937 2.05435 A3 2.15814 0.00090 0.00977 0.01550 0.02158 2.17972 A4 1.95331 -0.00303 0.00514 -0.00609 -0.00214 1.95118 A5 2.00842 0.00060 0.02962 -0.00198 0.02411 2.03254 A6 1.79031 0.00462 -0.01801 0.03063 0.01359 1.80390 A7 1.97029 0.00008 0.02615 0.00420 0.02821 1.99850 A8 1.73773 0.00330 -0.00266 0.01760 0.01506 1.75279 A9 1.97777 -0.00505 -0.04745 -0.04134 -0.08802 1.88976 A10 1.97782 0.00180 0.00464 -0.00617 -0.00199 1.97582 A11 2.14189 -0.00308 -0.00042 -0.00709 -0.00987 2.13202 A12 2.16136 0.00137 0.00157 0.01475 0.01395 2.17532 A13 1.97119 0.00019 0.00223 -0.00700 -0.00541 1.96578 A14 2.18205 0.00132 -0.00170 0.01211 0.00978 2.19182 A15 2.12777 -0.00144 0.00152 -0.00316 -0.00228 2.12548 A16 1.95695 -0.00518 -0.00674 -0.02576 -0.03345 1.92349 A17 2.01882 0.00046 0.02094 -0.00697 0.01421 2.03304 A18 1.82307 0.00396 0.01923 0.02377 0.04367 1.86674 A19 2.02025 0.00191 -0.01242 -0.00039 -0.01308 2.00717 A20 1.76366 0.00373 0.00056 0.03899 0.04024 1.80390 A21 1.84490 -0.00391 -0.02165 -0.01813 -0.04091 1.80399 A22 1.99706 0.00312 0.00118 -0.00183 -0.00090 1.99616 A23 2.20915 -0.00238 0.03478 0.00415 0.03683 2.24599 A24 2.06590 -0.00046 -0.02793 0.00346 -0.02719 2.03871 A25 2.15791 0.00005 0.00101 0.00057 0.00140 2.15932 A26 2.15553 -0.00031 -0.00044 -0.00166 -0.00228 2.15326 A27 1.96966 0.00027 -0.00047 0.00142 0.00077 1.97043 A28 2.16012 -0.00034 0.00039 -0.00236 -0.00201 2.15812 A29 2.15241 0.00008 0.00076 0.00047 0.00118 2.15359 A30 1.97061 0.00027 -0.00107 0.00196 0.00085 1.97146 A31 1.80323 0.00105 0.00378 -0.00038 0.00166 1.80489 A32 1.66764 -0.00073 -0.00529 0.00585 -0.00073 1.66691 A33 2.24646 -0.00360 -0.02833 -0.06603 -0.09452 2.15194 A34 2.15921 -0.00981 -0.01006 -0.03387 -0.04272 2.11649 D1 -0.81354 -0.00145 0.02566 -0.03243 -0.00706 -0.82060 D2 -3.09340 0.00079 -0.03822 -0.03080 -0.07052 3.11927 D3 1.03405 0.00346 0.01581 0.00014 0.01589 1.04994 D4 2.39041 -0.00327 -0.04670 -0.03836 -0.08458 2.30582 D5 0.11055 -0.00103 -0.11058 -0.03674 -0.14804 -0.03749 D6 -2.04519 0.00164 -0.05655 -0.00580 -0.06163 -2.10682 D7 -0.03121 -0.00097 -0.01793 -0.00808 -0.02624 -0.05746 D8 -3.00966 -0.00300 -0.05793 -0.05063 -0.11293 -3.12259 D9 3.04439 0.00093 0.05625 -0.00240 0.05612 3.10051 D10 0.06595 -0.00110 0.01626 -0.04495 -0.03057 0.03538 D11 0.81359 0.00161 -0.02865 0.03247 0.00426 0.81785 D12 -2.39538 0.00306 0.02182 0.05674 0.07840 -2.31697 D13 3.11284 -0.00027 0.03610 0.02788 0.06470 -3.10565 D14 -0.09613 0.00119 0.08657 0.05215 0.13884 0.04272 D15 -1.06800 -0.00421 -0.00881 -0.00837 -0.01759 -1.08559 D16 2.00622 -0.00276 0.04166 0.01590 0.05656 2.06278 D17 3.10601 0.00410 0.03034 0.06330 0.09432 -3.08285 D18 -0.87389 0.00026 -0.00141 -0.00600 -0.00713 -0.88102 D19 -1.16695 0.00329 0.02944 0.07146 0.10126 -1.06569 D20 1.13633 -0.00054 -0.00230 0.00216 -0.00019 1.13615 D21 0.92993 0.00310 0.03670 0.06849 0.10447 1.03441 D22 -3.04997 -0.00073 0.00495 -0.00081 0.00302 -3.04694 D23 -0.02023 0.00049 0.02104 0.01012 0.03136 0.01114 D24 3.05134 0.00159 0.04510 0.04119 0.08662 3.13796 D25 -3.09358 -0.00078 -0.02985 -0.01348 -0.04385 -3.13743 D26 -0.02201 0.00031 -0.00579 0.01760 0.01141 -0.01060 D27 -3.07862 -0.00090 -0.05177 -0.01382 -0.06562 3.13895 D28 0.07760 -0.00181 -0.05770 -0.04463 -0.10236 -0.02477 D29 -0.01152 0.00070 0.00432 0.01209 0.01644 0.00492 D30 -3.13849 -0.00021 -0.00162 -0.01872 -0.02030 3.12439 D31 -0.80199 -0.00120 -0.01182 -0.03912 -0.05117 -0.85316 D32 3.11267 0.00108 -0.00786 -0.00255 -0.01023 3.10245 D33 1.09292 0.00303 -0.00388 0.00762 0.00326 1.09618 D34 2.40716 -0.00238 -0.03477 -0.06980 -0.10459 2.30256 D35 0.03863 -0.00010 -0.03081 -0.03324 -0.06365 -0.02502 D36 -1.98112 0.00185 -0.02683 -0.02306 -0.05016 -2.03128 D37 -3.12794 -0.00019 0.00276 -0.00334 -0.00066 -3.12860 D38 0.02372 -0.00049 -0.00355 -0.01187 -0.01550 0.00822 D39 -0.06233 0.00107 0.02889 0.03031 0.05928 -0.00304 D40 3.08933 0.00077 0.02258 0.02178 0.04444 3.13378 D41 0.85415 0.00182 0.00924 0.03895 0.04864 0.90279 D42 -2.43623 0.00344 0.05537 0.07788 0.13057 -2.30566 D43 -3.06118 -0.00115 0.02085 -0.00074 0.02140 -3.03978 D44 -0.06838 0.00047 0.06698 0.03818 0.10333 0.03495 D45 -1.07842 -0.00271 -0.01057 0.00139 -0.00855 -1.08697 D46 1.91438 -0.00109 0.03556 0.04032 0.07339 1.98777 D47 -0.90355 -0.00025 0.00751 -0.01063 -0.00404 -0.90759 D48 1.13023 -0.00308 0.00688 -0.01541 -0.00746 1.12278 D49 -3.04143 -0.00085 -0.01610 -0.00568 -0.02125 -3.06268 D50 -0.16357 0.00105 -0.00170 0.01131 0.00902 -0.15455 D51 1.79105 0.00026 -0.01489 -0.01221 -0.02562 1.76543 Item Value Threshold Converged? Maximum Force 0.039304 0.000450 NO RMS Force 0.004720 0.000300 NO Maximum Displacement 0.268915 0.001800 NO RMS Displacement 0.056612 0.001200 NO Predicted change in Energy=-5.376804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249394 -1.259329 1.501906 2 6 0 -0.514582 0.161705 1.186931 3 6 0 0.687773 0.834421 0.593655 4 6 0 1.328936 0.042312 -0.479822 5 6 0 0.609852 -1.270849 -0.747272 6 6 0 0.357019 -2.002868 0.553310 7 1 0 1.981889 2.534159 0.612101 8 1 0 -0.544833 -1.624508 2.487580 9 1 0 -1.025352 0.743711 1.957182 10 6 0 1.118643 2.028240 1.019164 11 6 0 2.409403 0.407598 -1.176164 12 1 0 1.011220 -1.893014 -1.560387 13 1 0 0.619461 -3.048147 0.581937 14 1 0 2.845538 -0.191407 -1.963012 15 1 0 0.625569 2.596069 1.794390 16 1 0 2.937015 1.338799 -1.012550 17 16 0 -1.680297 0.066920 -0.386019 18 8 0 -1.873230 1.449588 -0.742873 19 8 0 -0.740431 -0.932314 -1.213958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479483 0.000000 3 C 2.467183 1.500060 0.000000 4 C 2.848270 2.488147 1.480162 0.000000 5 C 2.407746 2.656634 2.497263 1.520857 0.000000 6 C 1.349230 2.417961 2.856788 2.488925 1.513701 7 H 4.490093 3.491609 2.136396 2.797847 4.267139 8 H 1.091876 2.209788 3.339552 3.885200 3.452918 9 H 2.195804 1.092202 2.191399 3.460292 3.747855 10 C 3.593421 2.485864 1.338622 2.497016 3.776659 11 C 4.125519 3.767541 2.505683 1.336314 2.497903 12 H 3.371697 3.754690 3.490476 2.239208 1.099700 13 H 2.191146 3.457632 3.883187 3.343893 2.219386 14 H 4.767045 4.619224 3.499261 2.134142 2.764328 15 H 3.964241 2.755917 2.132847 3.491194 4.627456 16 H 4.819333 4.258731 2.809517 2.133213 3.506612 17 S 2.714900 1.960114 2.675177 3.010795 2.676735 18 O 3.874804 2.688626 2.953552 3.507633 3.683272 19 O 2.779204 2.648047 2.903203 2.402318 1.468218 6 7 8 9 10 6 C 0.000000 7 H 4.819572 0.000000 8 H 2.167463 5.215004 0.000000 9 H 3.380163 3.749459 2.474001 0.000000 10 C 4.128792 1.080208 4.273871 2.669570 0.000000 11 C 3.607452 2.811213 5.126401 4.661370 3.018610 12 H 2.215347 5.026109 4.345047 4.844919 4.694875 13 H 1.078102 5.746239 2.648359 4.356018 5.119575 14 H 3.975676 3.847832 5.775480 5.588037 4.099070 15 H 4.771019 1.800346 4.434369 2.486618 1.080059 16 H 4.502781 2.231735 5.758070 4.987363 2.812413 17 S 3.052379 4.527154 3.522468 2.525390 3.695318 18 O 4.309704 4.227788 4.653013 2.916755 3.520073 19 O 2.339598 4.770949 3.770780 3.598107 4.148237 11 12 13 14 15 11 C 0.000000 12 H 2.719441 0.000000 13 H 4.270478 2.465230 0.000000 14 H 1.080811 2.534225 4.426415 0.000000 15 H 4.098250 5.617395 5.772976 5.178451 0.000000 16 H 1.082719 3.801767 5.211405 1.803685 3.847392 17 S 4.179238 3.530544 3.991173 4.799669 4.058054 18 O 4.428818 4.490141 5.310202 5.142799 3.741139 19 O 3.423192 2.027619 3.090517 3.737539 4.833798 16 17 18 19 16 H 0.000000 17 S 4.830092 0.000000 18 O 4.819072 1.440951 0.000000 19 O 4.326908 1.602279 2.679293 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 0.353024 1.029426 1.679832 2 6 0 0.448350 -0.365430 1.195931 3 6 0 -0.829609 -0.821664 0.556516 4 6 0 -1.384650 0.159609 -0.402606 5 6 0 -0.520500 1.404367 -0.532320 6 6 0 -0.171953 1.944080 0.838270 7 1 0 -2.312149 -2.352683 0.407384 8 1 0 0.698273 1.239578 2.694146 9 1 0 0.895395 -1.088774 1.881372 10 6 0 -1.392138 -2.000273 0.850369 11 6 0 -2.506828 0.004872 -1.111483 12 1 0 -0.854633 2.159887 -1.258189 13 1 0 -0.310929 3.001763 0.994141 14 1 0 -2.877931 0.738418 -1.813156 15 1 0 -0.960975 -2.708198 1.542805 16 1 0 -3.137439 -0.872729 -1.044951 17 16 0 1.602116 -0.219452 -0.381904 18 8 0 1.629737 -1.563268 -0.901262 19 8 0 0.776808 0.971274 -1.066256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3535572 1.1319063 0.9625416 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0455781639 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.016525 0.016795 -0.012249 Ang= -3.04 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) = -0.266484965546E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9992 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 0.004337131 -0.005761256 0.004704893 2 6 -0.008616188 -0.003419078 -0.015288924 3 6 0.002947168 0.004225446 0.005417154 4 6 0.004475842 -0.001349164 -0.004849585 5 6 -0.006253083 0.001319629 0.006725362 6 6 -0.000301612 0.006086241 -0.001891084 7 1 -0.000327311 -0.000138576 -0.000341710 8 1 0.000770044 -0.000376932 -0.003868721 9 1 -0.000183041 0.000711436 0.003658304 10 6 -0.000532445 -0.001173908 -0.001339799 11 6 -0.001546763 -0.000709864 0.001587495 12 1 0.002049647 0.000152932 -0.001995246 13 1 -0.001006884 0.000299538 0.004529496 14 1 -0.000189099 -0.000086191 0.000068348 15 1 0.000118849 -0.000265385 0.000292331 16 1 -0.000344911 -0.000244933 0.000075341 17 16 -0.009591778 0.005250264 0.027998098 18 8 0.000998989 0.008126715 -0.005741199 19 8 0.013195446 -0.012646914 -0.019740552 ------------------------------------------------------------------- Cartesian Forces: Max 0.027998098 RMS 0.006513206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021187395 RMS 0.002943424 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.35D-03 DEPred=-5.38D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 2.4000D+00 1.5040D+00 Trust test= 1.18D+00 RLast= 5.01D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.00802 0.01078 0.01497 0.01855 Eigenvalues --- 0.02011 0.02297 0.02811 0.02873 0.02881 Eigenvalues --- 0.02887 0.03666 0.05128 0.05481 0.06819 Eigenvalues --- 0.08428 0.08912 0.11330 0.11445 0.12146 Eigenvalues --- 0.14675 0.15736 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16022 0.17887 0.20756 0.20921 Eigenvalues --- 0.23186 0.24475 0.25010 0.25366 0.26618 Eigenvalues --- 0.26934 0.27452 0.28051 0.30541 0.32809 Eigenvalues --- 0.34640 0.35807 0.35923 0.35995 0.36046 Eigenvalues --- 0.42664 0.53352 0.57219 0.59212 0.65626 Eigenvalues --- 0.70683 RFO step: Lambda=-3.18551154D-03 EMin= 7.42303710D-03 Quartic linear search produced a step of 0.40810. Iteration 1 RMS(Cart)= 0.03377429 RMS(Int)= 0.00122354 Iteration 2 RMS(Cart)= 0.00137556 RMS(Int)= 0.00035792 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00035792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79582 0.00199 -0.00382 0.01128 0.00736 2.80318 R2 2.54967 -0.00464 0.00416 -0.01963 -0.01532 2.53435 R3 2.06335 -0.00357 0.00370 -0.00905 -0.00535 2.05799 R4 2.83470 0.00248 -0.00859 0.01778 0.00923 2.84393 R5 2.06396 0.00304 -0.01497 0.03488 0.01990 2.08387 R6 3.70408 -0.00809 0.01093 -0.03175 -0.02117 3.68291 R7 2.79710 0.00255 0.00148 0.00537 0.00698 2.80409 R8 2.52963 -0.00209 0.00022 -0.00194 -0.00172 2.52790 R9 2.87400 -0.00061 0.00216 -0.00087 0.00136 2.87536 R10 2.52527 -0.00287 -0.00019 -0.00488 -0.00507 2.52020 R11 2.86048 0.00043 -0.00095 -0.00167 -0.00238 2.85810 R12 2.07813 0.00214 0.00935 0.00539 0.01474 2.09288 R13 2.77453 -0.00023 -0.00781 -0.00981 -0.01745 2.75708 R14 2.03732 -0.00042 0.00457 -0.00285 0.00172 2.03904 R15 2.04130 -0.00020 -0.00053 -0.00041 -0.00093 2.04036 R16 2.04102 0.00002 -0.00061 0.00025 -0.00036 2.04066 R17 2.04244 -0.00008 -0.00041 -0.00003 -0.00044 2.04200 R18 2.04604 -0.00037 -0.00027 -0.00098 -0.00125 2.04479 R19 2.72300 0.00909 0.00285 0.01316 0.01601 2.73901 R20 3.02787 0.02119 0.03888 0.03582 0.07451 3.10238 A1 2.04901 -0.00048 -0.00429 -0.00705 -0.01150 2.03751 A2 2.05435 0.00179 -0.00382 0.01221 0.00783 2.06218 A3 2.17972 -0.00132 0.00881 -0.00495 0.00328 2.18300 A4 1.95118 -0.00237 -0.00087 -0.01032 -0.01166 1.93951 A5 2.03254 0.00013 0.00984 -0.00733 0.00232 2.03485 A6 1.80390 0.00266 0.00555 0.01252 0.01811 1.82201 A7 1.99850 -0.00020 0.01151 0.00285 0.01427 2.01278 A8 1.75279 0.00193 0.00615 0.00757 0.01395 1.76675 A9 1.88976 -0.00145 -0.03592 -0.00097 -0.03681 1.85294 A10 1.97582 -0.00020 -0.00081 -0.00692 -0.00796 1.96786 A11 2.13202 0.00077 -0.00403 0.00825 0.00378 2.13580 A12 2.17532 -0.00058 0.00569 -0.00121 0.00404 2.17936 A13 1.96578 0.00011 -0.00221 -0.00323 -0.00563 1.96015 A14 2.19182 0.00005 0.00399 0.00113 0.00464 2.19646 A15 2.12548 -0.00014 -0.00093 0.00228 0.00089 2.12637 A16 1.92349 -0.00234 -0.01365 -0.00631 -0.02081 1.90268 A17 2.03304 -0.00155 0.00580 -0.01476 -0.00909 2.02394 A18 1.86674 0.00246 0.01782 0.00927 0.02737 1.89411 A19 2.00717 0.00221 -0.00534 0.00588 0.00029 2.00746 A20 1.80390 0.00142 0.01642 0.02015 0.03716 1.84106 A21 1.80399 -0.00158 -0.01669 -0.00887 -0.02574 1.77825 A22 1.99616 0.00304 -0.00037 0.00705 0.00641 2.00256 A23 2.24599 -0.00612 0.01503 -0.02699 -0.01310 2.23289 A24 2.03871 0.00312 -0.01110 0.02111 0.00885 2.04757 A25 2.15932 -0.00028 0.00057 -0.00194 -0.00144 2.15787 A26 2.15326 0.00000 -0.00093 0.00047 -0.00054 2.15272 A27 1.97043 0.00028 0.00031 0.00157 0.00181 1.97224 A28 2.15812 -0.00013 -0.00082 -0.00057 -0.00140 2.15672 A29 2.15359 -0.00016 0.00048 -0.00125 -0.00078 2.15281 A30 1.97146 0.00029 0.00035 0.00181 0.00214 1.97360 A31 1.80489 0.00141 0.00068 0.00722 0.00685 1.81174 A32 1.66691 0.00069 -0.00030 0.01006 0.00903 1.67594 A33 2.15194 -0.00307 -0.03857 -0.06013 -0.09874 2.05320 A34 2.11649 -0.00629 -0.01744 -0.02551 -0.04232 2.07418 D1 -0.82060 -0.00121 -0.00288 -0.01521 -0.01821 -0.83881 D2 3.11927 0.00152 -0.02878 -0.00073 -0.02977 3.08950 D3 1.04994 0.00141 0.00648 -0.00427 0.00213 1.05207 D4 2.30582 -0.00141 -0.03452 -0.00073 -0.03511 2.27072 D5 -0.03749 0.00133 -0.06042 0.01375 -0.04666 -0.08416 D6 -2.10682 0.00121 -0.02515 0.01021 -0.01476 -2.12158 D7 -0.05746 0.00012 -0.01071 -0.00075 -0.01149 -0.06894 D8 -3.12259 -0.00081 -0.04609 -0.02102 -0.06749 3.09311 D9 3.10051 0.00030 0.02290 -0.01654 0.00669 3.10719 D10 0.03538 -0.00062 -0.01248 -0.03681 -0.04932 -0.01394 D11 0.81785 0.00107 0.00174 0.01879 0.02043 0.83828 D12 -2.31697 0.00126 0.03200 0.00018 0.03198 -2.28499 D13 -3.10565 -0.00142 0.02640 -0.00014 0.02628 -3.07937 D14 0.04272 -0.00123 0.05666 -0.01875 0.03782 0.08054 D15 -1.08559 -0.00207 -0.00718 0.00444 -0.00277 -1.08836 D16 2.06278 -0.00188 0.02308 -0.01418 0.00877 2.07155 D17 -3.08285 0.00329 0.03849 0.05977 0.09832 -2.98453 D18 -0.88102 0.00067 -0.00291 0.00129 -0.00183 -0.88285 D19 -1.06569 0.00226 0.04133 0.05530 0.09678 -0.96891 D20 1.13615 -0.00035 -0.00008 -0.00318 -0.00337 1.13277 D21 1.03441 0.00239 0.04264 0.06184 0.10449 1.13890 D22 -3.04694 -0.00023 0.00123 0.00336 0.00434 -3.04261 D23 0.01114 -0.00031 0.01280 -0.00811 0.00495 0.01609 D24 3.13796 0.00049 0.03535 0.00544 0.04123 -3.10400 D25 -3.13743 -0.00049 -0.01789 0.01108 -0.00693 3.13883 D26 -0.01060 0.00030 0.00466 0.02464 0.02934 0.01874 D27 3.13895 0.00020 -0.02678 0.01220 -0.01473 3.12422 D28 -0.02477 0.00022 -0.04177 0.01858 -0.02334 -0.04811 D29 0.00492 0.00041 0.00671 -0.00857 -0.00171 0.00321 D30 3.12439 0.00043 -0.00828 -0.00219 -0.01032 3.11407 D31 -0.85316 0.00027 -0.02088 -0.00572 -0.02639 -0.87955 D32 3.10245 0.00092 -0.00417 0.00648 0.00241 3.10485 D33 1.09618 0.00208 0.00133 0.01958 0.02114 1.11733 D34 2.30256 -0.00050 -0.04269 -0.01868 -0.06104 2.24153 D35 -0.02502 0.00016 -0.02598 -0.00647 -0.03224 -0.05726 D36 -2.03128 0.00132 -0.02047 0.00663 -0.01350 -2.04478 D37 -3.12860 -0.00041 -0.00027 -0.00227 -0.00270 -3.13130 D38 0.00822 -0.00047 -0.00633 -0.00341 -0.00990 -0.00168 D39 -0.00304 0.00045 0.02419 0.01240 0.03675 0.03371 D40 3.13378 0.00040 0.01814 0.01126 0.02955 -3.11986 D41 0.90279 0.00125 0.01985 0.01613 0.03594 0.93873 D42 -2.30566 0.00162 0.05329 0.03169 0.08464 -2.22103 D43 -3.03978 -0.00125 0.00873 -0.00618 0.00285 -3.03694 D44 0.03495 -0.00087 0.04217 0.00937 0.05154 0.08649 D45 -1.08697 -0.00130 -0.00349 -0.00207 -0.00537 -1.09234 D46 1.98777 -0.00092 0.02995 0.01348 0.04333 2.03110 D47 -0.90759 -0.00152 -0.00165 -0.01934 -0.02151 -0.92910 D48 1.12278 -0.00249 -0.00304 -0.01336 -0.01498 1.10780 D49 -3.06268 -0.00010 -0.00867 -0.00218 -0.01046 -3.07314 D50 -0.15455 0.00050 0.00368 0.00903 0.01235 -0.14220 D51 1.76543 0.00172 -0.01045 0.00486 -0.00464 1.76079 Item Value Threshold Converged? Maximum Force 0.021187 0.000450 NO RMS Force 0.002943 0.000300 NO Maximum Displacement 0.149854 0.001800 NO RMS Displacement 0.033966 0.001200 NO Predicted change in Energy=-2.243856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233269 -1.259004 1.505638 2 6 0 -0.527499 0.158965 1.184388 3 6 0 0.675440 0.841644 0.591312 4 6 0 1.307611 0.050480 -0.493240 5 6 0 0.571856 -1.254286 -0.760520 6 6 0 0.367751 -1.982210 0.549419 7 1 0 1.986060 2.525689 0.631811 8 1 0 -0.489509 -1.624701 2.498927 9 1 0 -1.067060 0.737401 1.952704 10 6 0 1.116882 2.025184 1.031569 11 6 0 2.407541 0.388602 -1.167334 12 1 0 0.971967 -1.876498 -1.584732 13 1 0 0.698760 -3.007809 0.602795 14 1 0 2.831873 -0.212585 -1.958640 15 1 0 0.622875 2.591943 1.806723 16 1 0 2.960806 1.300279 -0.984055 17 16 0 -1.713036 0.069895 -0.359900 18 8 0 -1.816664 1.448165 -0.796314 19 8 0 -0.768185 -0.940071 -1.244449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483378 0.000000 3 C 2.464643 1.504942 0.000000 4 C 2.843339 2.488742 1.483858 0.000000 5 C 2.404936 2.643582 2.496217 1.521574 0.000000 6 C 1.341121 2.406094 2.840876 2.470284 1.512439 7 H 4.473577 3.496384 2.134332 2.802265 4.269282 8 H 1.089044 2.216060 3.328507 3.871555 3.447854 9 H 2.209233 1.102734 2.213721 3.477581 3.743587 10 C 3.582393 2.492011 1.337709 2.502175 3.776713 11 C 4.102836 3.767995 2.509633 1.333632 2.496861 12 H 3.374059 3.749604 3.494480 2.239923 1.107503 13 H 2.177641 3.445348 3.849541 3.305317 2.224763 14 H 4.742500 4.615415 3.501980 2.130722 2.761940 15 H 3.956441 2.762253 2.131556 3.495387 4.624588 16 H 4.790680 4.262982 2.813366 2.129777 3.504690 17 S 2.726888 1.948911 2.684253 3.023651 2.671083 18 O 3.890358 2.692055 2.916154 3.436055 3.606876 19 O 2.819722 2.676762 2.937444 2.419595 1.458983 6 7 8 9 10 6 C 0.000000 7 H 4.790288 0.000000 8 H 2.159465 5.180762 0.000000 9 H 3.379967 3.776807 2.492278 0.000000 10 C 4.105225 1.079713 4.249152 2.697495 0.000000 11 C 3.567735 2.825192 5.088001 4.682857 3.029748 12 H 2.220552 5.031968 4.344604 4.848046 4.699911 13 H 1.079013 5.681336 2.630644 4.355108 5.068500 14 H 3.936220 3.863157 5.735465 5.603817 4.109764 15 H 4.750660 1.800855 4.415499 2.513268 1.079871 16 H 4.455358 2.250063 5.708883 5.016482 2.826355 17 S 3.060665 4.549475 3.541408 2.492185 3.710495 18 O 4.283706 4.202536 4.697069 2.936697 3.504255 19 O 2.365242 4.808088 3.815658 3.622847 4.186463 11 12 13 14 15 11 C 0.000000 12 H 2.713996 0.000000 13 H 4.193912 2.477857 0.000000 14 H 1.080578 2.523424 4.350218 0.000000 15 H 4.109106 5.620569 5.728213 5.188739 0.000000 16 H 1.082058 3.795815 5.118063 1.804217 3.862999 17 S 4.211018 3.535237 4.026885 4.826175 4.063429 18 O 4.370839 4.410380 5.304768 5.071291 3.746382 19 O 3.443335 2.005198 3.136842 3.741621 4.870300 16 17 18 19 16 H 0.000000 17 S 4.873214 0.000000 18 O 4.783445 1.449421 0.000000 19 O 4.358021 1.641707 2.646470 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 0.317278 1.014125 1.700493 2 6 0 0.437498 -0.376571 1.198576 3 6 0 -0.837618 -0.827050 0.538274 4 6 0 -1.364728 0.166580 -0.429553 5 6 0 -0.474382 1.395679 -0.538124 6 6 0 -0.187656 1.920740 0.850966 7 1 0 -2.343990 -2.330847 0.380755 8 1 0 0.612690 1.216580 2.728968 9 1 0 0.899755 -1.109294 1.880821 10 6 0 -1.421676 -1.994568 0.830238 11 6 0 -2.495291 0.053088 -1.127779 12 1 0 -0.792694 2.161678 -1.271940 13 1 0 -0.391288 2.963745 1.037895 14 1 0 -2.840325 0.797143 -1.831330 15 1 0 -1.003232 -2.711135 1.521294 16 1 0 -3.156268 -0.800519 -1.054893 17 16 0 1.630508 -0.236288 -0.336124 18 8 0 1.566800 -1.550102 -0.944940 19 8 0 0.819035 0.985243 -1.074077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3529801 1.1275760 0.9669775 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 352.9624538922 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.005160 0.006234 0.005015 Ang= -1.09 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) = -0.295289843691E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9991 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 0.000415058 0.001443999 0.008279727 2 6 -0.012958750 0.000360979 -0.014353795 3 6 0.001736674 0.001790185 0.005309742 4 6 0.001009215 -0.000904624 -0.000413658 5 6 -0.003769745 -0.001268296 -0.000771720 6 6 0.003145302 -0.000722670 -0.005440799 7 1 -0.000186487 0.000168656 -0.000546428 8 1 0.000066149 -0.000109088 -0.002468324 9 1 0.004606239 -0.001491380 0.001488225 10 6 -0.001432548 -0.001305570 -0.001742351 11 6 -0.000258770 0.000611391 -0.000003637 12 1 0.002194764 0.000811390 0.000571588 13 1 -0.002057873 -0.000425695 0.002627589 14 1 0.000195071 -0.000164263 -0.000023978 15 1 0.000397202 -0.000351875 0.000636690 16 1 -0.000136604 0.000180298 -0.000168617 17 16 -0.000648859 0.004010104 0.020098106 18 8 -0.000169449 0.003383407 -0.003768634 19 8 0.007853410 -0.006016946 -0.009309726 ------------------------------------------------------------------- Cartesian Forces: Max 0.020098106 RMS 0.004637258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011806418 RMS 0.001888194 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.88D-03 DEPred=-2.24D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 2.5295D+00 9.3480D-01 Trust test= 1.28D+00 RLast= 3.12D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00746 0.00801 0.01107 0.01517 0.01838 Eigenvalues --- 0.02056 0.02305 0.02852 0.02874 0.02883 Eigenvalues --- 0.02891 0.03790 0.04824 0.05299 0.06695 Eigenvalues --- 0.08186 0.08788 0.11145 0.11423 0.12115 Eigenvalues --- 0.14480 0.15133 0.15993 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.17838 0.20408 0.21243 Eigenvalues --- 0.22524 0.24606 0.25011 0.25510 0.26934 Eigenvalues --- 0.27030 0.27382 0.27971 0.30920 0.32982 Eigenvalues --- 0.34613 0.35810 0.35922 0.35995 0.36045 Eigenvalues --- 0.40800 0.51126 0.55631 0.57420 0.66048 Eigenvalues --- 0.69629 RFO step: Lambda=-2.01409838D-03 EMin= 7.45654121D-03 Quartic linear search produced a step of 0.43955. Iteration 1 RMS(Cart)= 0.01894652 RMS(Int)= 0.00071246 Iteration 2 RMS(Cart)= 0.00076430 RMS(Int)= 0.00022128 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00022127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80318 0.00043 0.00323 0.00054 0.00364 2.80682 R2 2.53435 0.00356 -0.00673 0.01372 0.00700 2.54135 R3 2.05799 -0.00223 -0.00235 -0.00616 -0.00851 2.04949 R4 2.84393 -0.00025 0.00406 -0.00459 -0.00061 2.84331 R5 2.08387 -0.00200 0.00875 -0.01269 -0.00394 2.07993 R6 3.68291 -0.00948 -0.00931 -0.05147 -0.06097 3.62194 R7 2.80409 0.00153 0.00307 0.00102 0.00416 2.80824 R8 2.52790 -0.00226 -0.00076 -0.00454 -0.00530 2.52261 R9 2.87536 0.00057 0.00060 0.00430 0.00503 2.88039 R10 2.52020 0.00009 -0.00223 0.00108 -0.00114 2.51905 R11 2.85810 0.00075 -0.00105 -0.00067 -0.00158 2.85651 R12 2.09288 -0.00009 0.00648 0.00031 0.00679 2.09967 R13 2.75708 -0.00134 -0.00767 -0.00873 -0.01627 2.74081 R14 2.03904 -0.00010 0.00076 0.00095 0.00171 2.04075 R15 2.04036 0.00013 -0.00041 0.00050 0.00009 2.04045 R16 2.04066 0.00009 -0.00016 0.00025 0.00009 2.04075 R17 2.04200 0.00019 -0.00019 0.00074 0.00055 2.04254 R18 2.04479 0.00005 -0.00055 0.00032 -0.00022 2.04457 R19 2.73901 0.00436 0.00704 0.00844 0.01548 2.75449 R20 3.10238 0.01181 0.03275 0.02523 0.05795 3.16032 A1 2.03751 -0.00038 -0.00505 -0.00559 -0.01067 2.02685 A2 2.06218 0.00095 0.00344 0.00603 0.00946 2.07164 A3 2.18300 -0.00056 0.00144 -0.00027 0.00115 2.18415 A4 1.93951 -0.00083 -0.00513 -0.00805 -0.01368 1.92583 A5 2.03485 -0.00081 0.00102 -0.01719 -0.01660 2.01825 A6 1.82201 0.00144 0.00796 0.01039 0.01822 1.84023 A7 2.01278 -0.00077 0.00627 -0.01818 -0.01240 2.00038 A8 1.76675 0.00099 0.00613 0.01281 0.01918 1.78593 A9 1.85294 0.00069 -0.01618 0.03231 0.01634 1.86929 A10 1.96786 0.00057 -0.00350 -0.00125 -0.00489 1.96297 A11 2.13580 0.00020 0.00166 0.00264 0.00433 2.14013 A12 2.17936 -0.00077 0.00178 -0.00111 0.00069 2.18006 A13 1.96015 0.00042 -0.00248 0.00114 -0.00131 1.95884 A14 2.19646 -0.00078 0.00204 -0.00370 -0.00181 2.19465 A15 2.12637 0.00036 0.00039 0.00282 0.00307 2.12944 A16 1.90268 -0.00085 -0.00915 -0.00466 -0.01430 1.88839 A17 2.02394 -0.00060 -0.00400 -0.00809 -0.01218 2.01177 A18 1.89411 0.00010 0.01203 0.00087 0.01291 1.90702 A19 2.00746 0.00089 0.00013 0.00140 0.00115 2.00862 A20 1.84106 -0.00003 0.01633 0.00219 0.01895 1.86001 A21 1.77825 0.00064 -0.01131 0.01054 -0.00081 1.77744 A22 2.00256 0.00047 0.00282 0.00108 0.00380 2.00636 A23 2.23289 -0.00345 -0.00576 -0.01923 -0.02543 2.20746 A24 2.04757 0.00299 0.00389 0.01830 0.02173 2.06929 A25 2.15787 -0.00025 -0.00064 -0.00181 -0.00246 2.15542 A26 2.15272 0.00010 -0.00024 0.00085 0.00061 2.15333 A27 1.97224 0.00015 0.00079 0.00116 0.00195 1.97418 A28 2.15672 0.00006 -0.00062 0.00049 -0.00014 2.15658 A29 2.15281 -0.00004 -0.00034 -0.00017 -0.00053 2.15228 A30 1.97360 -0.00001 0.00094 -0.00037 0.00055 1.97416 A31 1.81174 0.00196 0.00301 0.01629 0.01926 1.83100 A32 1.67594 0.00127 0.00397 0.00804 0.01167 1.68761 A33 2.05320 -0.00229 -0.04340 -0.03781 -0.08116 1.97204 A34 2.07418 -0.00292 -0.01860 -0.01057 -0.02903 2.04515 D1 -0.83881 -0.00083 -0.00800 -0.02628 -0.03409 -0.87290 D2 3.08950 0.00210 -0.01309 0.02829 0.01493 3.10443 D3 1.05207 0.00069 0.00094 -0.00972 -0.00878 1.04330 D4 2.27072 -0.00077 -0.01543 -0.02084 -0.03593 2.23479 D5 -0.08416 0.00216 -0.02051 0.03374 0.01309 -0.07106 D6 -2.12158 0.00074 -0.00649 -0.00428 -0.01062 -2.13220 D7 -0.06894 0.00062 -0.00505 0.01967 0.01459 -0.05435 D8 3.09311 0.00021 -0.02966 0.01010 -0.01885 3.07426 D9 3.10719 0.00052 0.00294 0.01368 0.01642 3.12361 D10 -0.01394 0.00012 -0.02168 0.00411 -0.01703 -0.03097 D11 0.83828 0.00106 0.00898 0.01741 0.02610 0.86438 D12 -2.28499 0.00079 0.01405 0.00125 0.01507 -2.26992 D13 -3.07937 -0.00184 0.01155 -0.03601 -0.02440 -3.10377 D14 0.08054 -0.00211 0.01662 -0.05218 -0.03542 0.04512 D15 -1.08836 -0.00075 -0.00122 0.00231 0.00121 -1.08715 D16 2.07155 -0.00102 0.00386 -0.01386 -0.00981 2.06174 D17 -2.98453 0.00107 0.04322 0.02563 0.06879 -2.91574 D18 -0.88285 -0.00040 -0.00080 -0.00746 -0.00852 -0.89137 D19 -0.96891 0.00104 0.04254 0.02529 0.06788 -0.90102 D20 1.13277 -0.00043 -0.00148 -0.00780 -0.00942 1.12335 D21 1.13890 0.00091 0.04593 0.02387 0.06987 1.20877 D22 -3.04261 -0.00056 0.00191 -0.00922 -0.00743 -3.05004 D23 0.01609 -0.00059 0.00218 -0.00397 -0.00163 0.01445 D24 -3.10400 -0.00047 0.01812 -0.01750 0.00082 -3.10318 D25 3.13883 -0.00030 -0.00305 0.01271 0.00973 -3.13463 D26 0.01874 -0.00018 0.01290 -0.00082 0.01219 0.03093 D27 3.12422 0.00063 -0.00647 0.02034 0.01383 3.13804 D28 -0.04811 0.00086 -0.01026 0.02891 0.01861 -0.02950 D29 0.00321 0.00031 -0.00075 0.00217 0.00146 0.00467 D30 3.11407 0.00054 -0.00454 0.01074 0.00624 3.12031 D31 -0.87955 0.00050 -0.01160 -0.00165 -0.01308 -0.89263 D32 3.10485 0.00059 0.00106 0.00807 0.00911 3.11397 D33 1.11733 0.00007 0.00929 -0.00105 0.00855 1.12588 D34 2.24153 0.00037 -0.02683 0.01117 -0.01550 2.22603 D35 -0.05726 0.00045 -0.01417 0.02089 0.00670 -0.05056 D36 -2.04478 -0.00006 -0.00594 0.01176 0.00613 -2.03865 D37 -3.13130 -0.00021 -0.00119 0.00674 0.00550 -3.12581 D38 -0.00168 -0.00030 -0.00435 0.00099 -0.00341 -0.00509 D39 0.03371 -0.00008 0.01615 -0.00797 0.00824 0.04194 D40 -3.11986 -0.00017 0.01299 -0.01371 -0.00067 -3.12053 D41 0.93873 -0.00066 0.01580 -0.00868 0.00693 0.94566 D42 -2.22103 -0.00038 0.03720 -0.00063 0.03698 -2.18405 D43 -3.03694 -0.00152 0.00125 -0.02329 -0.02227 -3.05921 D44 0.08649 -0.00124 0.02266 -0.01524 0.00778 0.09428 D45 -1.09234 -0.00035 -0.00236 -0.00859 -0.01097 -1.10331 D46 2.03110 -0.00006 0.01904 -0.00054 0.01908 2.05017 D47 -0.92910 0.00015 -0.00945 -0.00664 -0.01613 -0.94523 D48 1.10780 -0.00081 -0.00658 -0.01050 -0.01644 1.09136 D49 -3.07314 0.00045 -0.00460 -0.00336 -0.00766 -3.08080 D50 -0.14220 0.00020 0.00543 0.01162 0.01697 -0.12523 D51 1.76079 0.00257 -0.00204 0.02431 0.02232 1.78311 Item Value Threshold Converged? Maximum Force 0.011806 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.092426 0.001800 NO RMS Displacement 0.019031 0.001200 NO Predicted change in Energy=-1.358090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227277 -1.253913 1.509872 2 6 0 -0.541229 0.158532 1.174375 3 6 0 0.668762 0.839922 0.595150 4 6 0 1.298347 0.049730 -0.494617 5 6 0 0.550322 -1.249170 -0.771406 6 6 0 0.363899 -1.975434 0.541122 7 1 0 1.978799 2.519535 0.633890 8 1 0 -0.455206 -1.615428 2.506659 9 1 0 -1.057705 0.731075 1.959789 10 6 0 1.110726 2.019565 1.036830 11 6 0 2.403811 0.384080 -1.160288 12 1 0 0.962956 -1.867305 -1.597348 13 1 0 0.715746 -2.993172 0.622576 14 1 0 2.824046 -0.211655 -1.958270 15 1 0 0.622293 2.582160 1.818587 16 1 0 2.961792 1.290921 -0.968224 17 16 0 -1.723643 0.074458 -0.331738 18 8 0 -1.774387 1.437685 -0.845223 19 8 0 -0.777853 -0.940499 -1.265637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485303 0.000000 3 C 2.454332 1.504617 0.000000 4 C 2.836369 2.486244 1.486059 0.000000 5 C 2.410168 2.638024 2.499161 1.524236 0.000000 6 C 1.344826 2.402931 2.832329 2.459113 1.511602 7 H 4.457917 3.495283 2.130446 2.799372 4.268319 8 H 1.084541 2.220206 3.308461 3.854265 3.448324 9 H 2.198230 1.100649 2.203356 3.469773 3.737185 10 C 3.567868 2.492252 1.334905 2.502156 3.777354 11 C 4.090892 3.764941 2.509929 1.333026 2.500832 12 H 3.383448 3.748204 3.496094 2.236856 1.111098 13 H 2.168319 3.437690 3.833480 3.293448 2.238770 14 H 4.735492 4.612546 3.503001 2.130343 2.766750 15 H 3.941134 2.764556 2.129402 3.495878 4.625185 16 H 4.773605 4.259600 2.811676 2.128828 3.507990 17 S 2.719412 1.916649 2.677435 3.026477 2.667623 18 O 3.896757 2.689923 2.898443 3.389843 3.553718 19 O 2.846894 2.686543 2.953831 2.426031 1.450376 6 7 8 9 10 6 C 0.000000 7 H 4.777159 0.000000 8 H 2.159600 5.150685 0.000000 9 H 3.370277 3.765230 2.483575 0.000000 10 C 4.094324 1.079760 4.222051 2.685917 0.000000 11 C 3.552935 2.821325 5.061473 4.673048 3.028895 12 H 2.223424 5.025408 4.349425 4.846429 4.697711 13 H 1.079918 5.655561 2.611336 4.336276 5.045310 14 H 3.925583 3.859162 5.714863 5.595348 4.109067 15 H 4.740290 1.802093 4.387960 2.503767 1.079918 16 H 4.438045 2.245559 5.674288 5.004303 2.824466 17 S 3.053158 4.540806 3.538523 2.475019 3.700009 18 O 4.259530 4.176671 4.721954 2.980105 3.493506 19 O 2.374671 4.814475 3.845757 3.643604 4.198817 11 12 13 14 15 11 C 0.000000 12 H 2.708472 0.000000 13 H 4.175405 2.501350 0.000000 14 H 1.080867 2.516962 4.340799 0.000000 15 H 4.108413 5.619823 5.702939 5.188234 0.000000 16 H 1.081939 3.790189 5.092035 1.804688 3.860941 17 S 4.221165 3.548242 4.033818 4.838279 4.051652 18 O 4.320496 4.356799 5.290339 5.010467 3.761620 19 O 3.447984 1.999854 3.163803 3.739603 4.886919 16 17 18 19 16 H 0.000000 17 S 4.882438 0.000000 18 O 4.740049 1.457611 0.000000 19 O 4.364933 1.672371 2.612582 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 0.315884 0.998595 1.710554 2 6 0 0.440839 -0.386695 1.189514 3 6 0 -0.844829 -0.818388 0.537922 4 6 0 -1.354667 0.185035 -0.432427 5 6 0 -0.437624 1.397440 -0.543788 6 6 0 -0.166011 1.913537 0.850777 7 1 0 -2.367859 -2.298462 0.368926 8 1 0 0.582333 1.192335 2.743849 9 1 0 0.870041 -1.121238 1.887841 10 6 0 -1.443908 -1.976170 0.825352 11 6 0 -2.489695 0.091640 -1.125211 12 1 0 -0.757511 2.168228 -1.277339 13 1 0 -0.379299 2.949539 1.068564 14 1 0 -2.820325 0.837767 -1.833908 15 1 0 -1.041139 -2.696717 1.521638 16 1 0 -3.165347 -0.749886 -1.048276 17 16 0 1.635547 -0.264118 -0.304204 18 8 0 1.507624 -1.542538 -0.992614 19 8 0 0.841179 0.981833 -1.087408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3539047 1.1289286 0.9741816 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.1636284129 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.002614 0.000890 0.007042 Ang= -0.87 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) = -0.313004404981E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9991 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 0.002031878 -0.001959208 0.000900021 2 6 -0.009907737 0.000525899 -0.009038743 3 6 0.002534729 -0.000205425 0.000863459 4 6 -0.000327401 -0.000130299 0.000356301 5 6 -0.000983185 -0.002385665 -0.002819021 6 6 0.001214706 0.000202652 0.001421029 7 1 0.000041062 0.000414136 -0.000344254 8 1 -0.000503131 -0.000323610 -0.000843126 9 1 0.002460967 -0.000010023 0.002510842 10 6 -0.000330879 0.000929217 -0.000187478 11 6 -0.000401880 0.000663549 -0.000638467 12 1 0.001506192 0.000888001 0.001604618 13 1 -0.002074794 -0.000265933 0.000354591 14 1 0.000274325 -0.000180605 0.000197416 15 1 0.000366897 -0.000001893 0.000409659 16 1 0.000042066 0.000128617 -0.000113385 17 16 0.001390380 0.005235837 0.008886265 18 8 -0.001228998 -0.001263432 -0.000577747 19 8 0.003894805 -0.002261814 -0.002941980 ------------------------------------------------------------------- Cartesian Forces: Max 0.009907737 RMS 0.002587306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005719901 RMS 0.001059415 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.77D-03 DEPred=-1.36D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5295D+00 6.4717D-01 Trust test= 1.30D+00 RLast= 2.16D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00746 0.00808 0.01116 0.01521 0.02040 Eigenvalues --- 0.02292 0.02327 0.02864 0.02876 0.02890 Eigenvalues --- 0.02906 0.03217 0.04543 0.05464 0.06611 Eigenvalues --- 0.07809 0.08987 0.10968 0.11348 0.12054 Eigenvalues --- 0.13254 0.15372 0.15988 0.16000 0.16001 Eigenvalues --- 0.16002 0.16015 0.18357 0.19840 0.21216 Eigenvalues --- 0.21764 0.24483 0.25019 0.25446 0.26820 Eigenvalues --- 0.26973 0.27367 0.27952 0.31025 0.33297 Eigenvalues --- 0.34768 0.35811 0.35920 0.35996 0.36055 Eigenvalues --- 0.39528 0.50213 0.56215 0.57423 0.65813 Eigenvalues --- 0.70644 RFO step: Lambda=-7.90136159D-04 EMin= 7.46414536D-03 Quartic linear search produced a step of 0.46466. Iteration 1 RMS(Cart)= 0.01065126 RMS(Int)= 0.00027984 Iteration 2 RMS(Cart)= 0.00023292 RMS(Int)= 0.00015729 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80682 0.00222 0.00169 0.00917 0.01083 2.81765 R2 2.54135 -0.00092 0.00325 -0.00830 -0.00507 2.53628 R3 2.04949 -0.00056 -0.00395 -0.00108 -0.00503 2.04445 R4 2.84331 0.00213 -0.00029 0.01193 0.01171 2.85502 R5 2.07993 0.00063 -0.00183 0.00838 0.00655 2.08647 R6 3.62194 -0.00572 -0.02833 -0.02468 -0.05310 3.56884 R7 2.80824 0.00048 0.00193 0.00054 0.00250 2.81075 R8 2.52261 0.00117 -0.00246 0.00374 0.00128 2.52388 R9 2.88039 0.00073 0.00234 0.00133 0.00363 2.88402 R10 2.51905 0.00036 -0.00053 0.00011 -0.00042 2.51863 R11 2.85651 0.00115 -0.00073 0.00293 0.00220 2.85871 R12 2.09967 -0.00113 0.00316 -0.00400 -0.00085 2.09882 R13 2.74081 -0.00090 -0.00756 0.00124 -0.00623 2.73458 R14 2.04075 -0.00040 0.00079 -0.00172 -0.00092 2.03983 R15 2.04045 0.00035 0.00004 0.00111 0.00115 2.04160 R16 2.04075 0.00013 0.00004 0.00039 0.00043 2.04118 R17 2.04254 0.00006 0.00025 0.00001 0.00026 2.04281 R18 2.04457 0.00011 -0.00010 0.00021 0.00010 2.04467 R19 2.75449 -0.00094 0.00719 -0.00194 0.00525 2.75973 R20 3.16032 0.00548 0.02693 0.00851 0.03545 3.19577 A1 2.02685 0.00059 -0.00496 0.00258 -0.00238 2.02446 A2 2.07164 0.00006 0.00439 0.00080 0.00505 2.07669 A3 2.18415 -0.00064 0.00053 -0.00254 -0.00215 2.18200 A4 1.92583 -0.00048 -0.00636 -0.00155 -0.00826 1.91757 A5 2.01825 -0.00046 -0.00771 -0.01045 -0.01884 1.99941 A6 1.84023 0.00027 0.00847 -0.00305 0.00536 1.84558 A7 2.00038 -0.00042 -0.00576 -0.00895 -0.01562 1.98476 A8 1.78593 0.00077 0.00891 0.00716 0.01618 1.80211 A9 1.86929 0.00062 0.00759 0.02106 0.02895 1.89824 A10 1.96297 -0.00034 -0.00227 -0.00163 -0.00385 1.95912 A11 2.14013 0.00044 0.00201 0.00141 0.00335 2.14348 A12 2.18006 -0.00010 0.00032 0.00027 0.00052 2.18058 A13 1.95884 0.00045 -0.00061 0.00064 0.00000 1.95884 A14 2.19465 -0.00047 -0.00084 -0.00045 -0.00129 2.19336 A15 2.12944 0.00002 0.00143 -0.00003 0.00141 2.13085 A16 1.88839 0.00053 -0.00664 0.00532 -0.00152 1.88687 A17 2.01177 -0.00055 -0.00566 -0.00553 -0.01118 2.00058 A18 1.90702 -0.00055 0.00600 -0.00704 -0.00113 1.90590 A19 2.00862 0.00011 0.00054 -0.00156 -0.00127 2.00735 A20 1.86001 -0.00081 0.00881 -0.00382 0.00524 1.86525 A21 1.77744 0.00117 -0.00038 0.01225 0.01185 1.78929 A22 2.00636 -0.00005 0.00177 -0.00026 0.00154 2.00790 A23 2.20746 -0.00099 -0.01182 -0.00356 -0.01552 2.19193 A24 2.06929 0.00104 0.01010 0.00412 0.01406 2.08335 A25 2.15542 -0.00003 -0.00114 0.00005 -0.00109 2.15432 A26 2.15333 0.00024 0.00028 0.00177 0.00205 2.15539 A27 1.97418 -0.00021 0.00090 -0.00185 -0.00094 1.97324 A28 2.15658 0.00003 -0.00006 0.00003 -0.00004 2.15654 A29 2.15228 0.00006 -0.00025 0.00057 0.00032 2.15260 A30 1.97416 -0.00009 0.00026 -0.00044 -0.00019 1.97397 A31 1.83100 0.00194 0.00895 0.01319 0.02231 1.85331 A32 1.68761 -0.00006 0.00542 -0.00121 0.00401 1.69162 A33 1.97204 -0.00023 -0.03771 0.00089 -0.03675 1.93529 A34 2.04515 -0.00038 -0.01349 0.00349 -0.01002 2.03513 D1 -0.87290 -0.00009 -0.01584 0.00233 -0.01337 -0.88627 D2 3.10443 0.00142 0.00694 0.02658 0.03320 3.13763 D3 1.04330 0.00072 -0.00408 0.00838 0.00430 1.04760 D4 2.23479 0.00005 -0.01669 0.02818 0.01175 2.24654 D5 -0.07106 0.00156 0.00608 0.05244 0.05832 -0.01275 D6 -2.13220 0.00086 -0.00493 0.03424 0.02942 -2.10278 D7 -0.05435 0.00055 0.00678 -0.00003 0.00679 -0.04756 D8 3.07426 0.00071 -0.00876 0.02789 0.01928 3.09354 D9 3.12361 0.00038 0.00763 -0.02785 -0.02020 3.10341 D10 -0.03097 0.00055 -0.00791 0.00008 -0.00770 -0.03867 D11 0.86438 -0.00004 0.01213 0.00063 0.01257 0.87695 D12 -2.26992 -0.00014 0.00700 -0.00547 0.00134 -2.26858 D13 -3.10377 -0.00156 -0.01134 -0.02417 -0.03527 -3.13904 D14 0.04512 -0.00165 -0.01646 -0.03028 -0.04649 -0.00138 D15 -1.08715 -0.00054 0.00056 0.00120 0.00185 -1.08530 D16 2.06174 -0.00063 -0.00456 -0.00490 -0.00938 2.05236 D17 -2.91574 -0.00019 0.03196 -0.01176 0.02016 -2.89559 D18 -0.89137 0.00005 -0.00396 -0.00780 -0.01189 -0.90325 D19 -0.90102 -0.00030 0.03154 -0.01168 0.01981 -0.88121 D20 1.12335 -0.00007 -0.00438 -0.00772 -0.01223 1.11112 D21 1.20877 -0.00013 0.03247 -0.00909 0.02351 1.23228 D22 -3.05004 0.00011 -0.00345 -0.00513 -0.00854 -3.05858 D23 0.01445 -0.00079 -0.00076 -0.00704 -0.00771 0.00675 D24 -3.10318 -0.00057 0.00038 -0.01458 -0.01412 -3.11730 D25 -3.13463 -0.00069 0.00452 -0.00076 0.00382 -3.13081 D26 0.03093 -0.00047 0.00566 -0.00831 -0.00260 0.02833 D27 3.13804 0.00039 0.00643 0.01178 0.01822 -3.12692 D28 -0.02950 0.00047 0.00865 0.01051 0.01918 -0.01032 D29 0.00467 0.00029 0.00068 0.00491 0.00557 0.01024 D30 3.12031 0.00036 0.00290 0.00364 0.00652 3.12683 D31 -0.89263 0.00076 -0.00608 0.00596 -0.00011 -0.89274 D32 3.11397 0.00058 0.00424 0.00795 0.01214 3.12610 D33 1.12588 -0.00020 0.00397 0.00059 0.00467 1.13054 D34 2.22603 0.00054 -0.00720 0.01317 0.00599 2.23202 D35 -0.05056 0.00036 0.00311 0.01517 0.01824 -0.03232 D36 -2.03865 -0.00041 0.00285 0.00780 0.01077 -2.02788 D37 -3.12581 -0.00043 0.00255 -0.00668 -0.00411 -3.12992 D38 -0.00509 -0.00021 -0.00159 0.00364 0.00206 -0.00303 D39 0.04194 -0.00020 0.00383 -0.01492 -0.01110 0.03085 D40 -3.12053 0.00002 -0.00031 -0.00461 -0.00493 -3.12545 D41 0.94566 -0.00071 0.00322 -0.00146 0.00171 0.94737 D42 -2.18405 -0.00084 0.01718 -0.02697 -0.00972 -2.19377 D43 -3.05921 -0.00089 -0.01035 -0.00565 -0.01605 -3.07526 D44 0.09428 -0.00103 0.00362 -0.03115 -0.02748 0.06679 D45 -1.10331 0.00009 -0.00510 0.00607 0.00105 -1.10226 D46 2.05017 -0.00005 0.00887 -0.01944 -0.01038 2.03979 D47 -0.94523 -0.00006 -0.00750 -0.01000 -0.01739 -0.96262 D48 1.09136 -0.00015 -0.00764 -0.00939 -0.01691 1.07445 D49 -3.08080 0.00019 -0.00356 -0.00698 -0.01037 -3.09117 D50 -0.12523 0.00011 0.00789 0.01055 0.01851 -0.10672 D51 1.78311 0.00219 0.01037 0.02498 0.03521 1.81832 Item Value Threshold Converged? Maximum Force 0.005720 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.042994 0.001800 NO RMS Displacement 0.010692 0.001200 NO Predicted change in Energy=-6.205777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227762 -1.255633 1.508271 2 6 0 -0.550190 0.159385 1.166283 3 6 0 0.671734 0.841170 0.596525 4 6 0 1.300687 0.049997 -0.494701 5 6 0 0.549322 -1.248877 -0.773145 6 6 0 0.362236 -1.974832 0.540799 7 1 0 1.977681 2.524762 0.628408 8 1 0 -0.469970 -1.624520 2.496056 9 1 0 -1.038246 0.727737 1.977359 10 6 0 1.113112 2.022168 1.037212 11 6 0 2.403067 0.387571 -1.163405 12 1 0 0.976907 -1.864249 -1.592921 13 1 0 0.699245 -2.996059 0.634017 14 1 0 2.825576 -0.209494 -1.959379 15 1 0 0.629901 2.583496 1.823429 16 1 0 2.959484 1.295737 -0.972759 17 16 0 -1.726222 0.074837 -0.308987 18 8 0 -1.779827 1.424278 -0.864744 19 8 0 -0.772537 -0.936391 -1.272217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491037 0.000000 3 C 2.457021 1.510812 0.000000 4 C 2.837732 2.489293 1.487383 0.000000 5 C 2.410138 2.636951 2.501854 1.526157 0.000000 6 C 1.342143 2.403879 2.833506 2.460261 1.512766 7 H 4.464249 3.503492 2.130962 2.800742 4.271406 8 H 1.081879 2.226443 3.315317 3.857960 3.444959 9 H 2.193327 1.104113 2.200817 3.470016 3.740674 10 C 3.572649 2.500640 1.335581 2.504276 3.780871 11 C 4.093805 3.768454 2.510104 1.332803 2.503325 12 H 3.382164 3.747042 3.493722 2.230529 1.110650 13 H 2.157023 3.435291 3.837511 3.303664 2.248384 14 H 4.737285 4.615369 3.503652 2.130236 2.769259 15 H 3.946368 2.775027 2.131371 3.498899 4.629878 16 H 4.777398 4.264342 2.811243 2.128853 3.510525 17 S 2.705173 1.888550 2.675334 3.032703 2.673156 18 O 3.901542 2.690173 2.912983 3.393397 3.546700 19 O 2.851282 2.682619 2.955983 2.423995 1.447077 6 7 8 9 10 6 C 0.000000 7 H 4.781598 0.000000 8 H 2.153675 5.166783 0.000000 9 H 3.365848 3.760955 2.474893 0.000000 10 C 4.097103 1.080370 4.234703 2.681001 0.000000 11 C 3.556719 2.821194 5.068975 4.671482 3.029622 12 H 2.223243 5.019887 4.344037 4.850374 4.694719 13 H 1.079430 5.666913 2.591404 4.323205 5.051382 14 H 3.928785 3.858980 5.719600 5.595125 4.110037 15 H 4.742904 1.802231 4.401084 2.500050 1.080148 16 H 4.442204 2.244588 5.685221 5.000766 2.824318 17 S 3.047120 4.538694 3.512015 2.475271 3.696778 18 O 4.256517 4.190398 4.722910 3.018719 3.513404 19 O 2.377624 4.812032 3.842519 3.660556 4.200263 11 12 13 14 15 11 C 0.000000 12 H 2.699835 0.000000 13 H 4.193172 2.513432 0.000000 14 H 1.081006 2.508003 4.360267 0.000000 15 H 4.109426 5.619101 5.705344 5.189549 0.000000 16 H 1.081994 3.781630 5.109788 1.804736 3.860563 17 S 4.228341 3.565873 4.025239 4.850104 4.048689 18 O 4.319788 4.352498 5.285023 5.007711 3.791681 19 O 3.442263 2.006072 3.168927 3.734566 4.892797 16 17 18 19 16 H 0.000000 17 S 4.887437 0.000000 18 O 4.742284 1.460387 0.000000 19 O 4.358905 1.691128 2.598736 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 0.330926 1.000308 1.705335 2 6 0 0.454286 -0.388816 1.177786 3 6 0 -0.849228 -0.814993 0.543926 4 6 0 -1.359523 0.191092 -0.425456 5 6 0 -0.434220 1.398838 -0.545107 6 6 0 -0.151088 1.914195 0.848703 7 1 0 -2.376639 -2.291646 0.378062 8 1 0 0.619762 1.200067 2.728630 9 1 0 0.856685 -1.120107 1.900526 10 6 0 -1.451546 -1.971016 0.834790 11 6 0 -2.496566 0.099253 -1.114705 12 1 0 -0.770178 2.169075 -1.271338 13 1 0 -0.343054 2.951195 1.078810 14 1 0 -2.830098 0.847708 -1.819791 15 1 0 -1.052909 -2.691497 1.533872 16 1 0 -3.174288 -0.740379 -1.034559 17 16 0 1.634093 -0.275695 -0.292547 18 8 0 1.500856 -1.535396 -1.019275 19 8 0 0.832517 0.974587 -1.101363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544457 1.1264624 0.9740864 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0592639698 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000183 -0.002407 0.001994 Ang= 0.36 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) = -0.320509893526E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9991 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 -0.001142973 0.000908773 -0.000041732 2 6 -0.002306401 0.001285040 -0.002602683 3 6 0.000998806 -0.000441064 -0.000055809 4 6 -0.001432909 0.000469062 0.001337983 5 6 0.000074507 -0.001409844 -0.002126456 6 6 0.001255304 -0.001199958 0.000139440 7 1 0.000010874 0.000081320 -0.000060156 8 1 -0.000134485 0.000233152 0.000751749 9 1 0.001506495 -0.000178354 0.000679810 10 6 -0.000923060 -0.000567832 -0.000285022 11 6 -0.000020150 0.000341256 -0.000306395 12 1 0.000480888 0.000466492 0.001162757 13 1 -0.000866716 -0.000541516 -0.000961125 14 1 0.000112983 -0.000036560 0.000070699 15 1 0.000250321 -0.000107505 0.000067237 16 1 -0.000025782 0.000125835 -0.000173260 17 16 0.000749915 0.004267059 0.001252557 18 8 -0.001135925 -0.002671817 0.001246891 19 8 0.002548308 -0.001023540 -0.000096486 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267059 RMS 0.001164929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002901654 RMS 0.000620410 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.51D-04 DEPred=-6.21D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 2.5295D+00 4.8769D-01 Trust test= 1.21D+00 RLast= 1.63D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00748 0.00813 0.01096 0.01518 0.02039 Eigenvalues --- 0.02177 0.02347 0.02815 0.02877 0.02884 Eigenvalues --- 0.02889 0.03269 0.04394 0.05506 0.06460 Eigenvalues --- 0.07728 0.09128 0.10916 0.11226 0.11919 Eigenvalues --- 0.12839 0.15774 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16088 0.18149 0.19702 0.21200 Eigenvalues --- 0.21375 0.24435 0.25041 0.25439 0.26624 Eigenvalues --- 0.27063 0.27380 0.28006 0.31304 0.33647 Eigenvalues --- 0.34815 0.35808 0.35920 0.36006 0.36055 Eigenvalues --- 0.39532 0.49828 0.56297 0.57579 0.65704 Eigenvalues --- 0.71652 RFO step: Lambda=-2.60874407D-04 EMin= 7.48193393D-03 Quartic linear search produced a step of 0.31040. Iteration 1 RMS(Cart)= 0.01032159 RMS(Int)= 0.00009783 Iteration 2 RMS(Cart)= 0.00009171 RMS(Int)= 0.00006045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81765 0.00026 0.00336 -0.00124 0.00213 2.81978 R2 2.53628 0.00173 -0.00157 0.00411 0.00253 2.53882 R3 2.04445 0.00064 -0.00156 0.00150 -0.00006 2.04440 R4 2.85502 -0.00059 0.00363 -0.00424 -0.00057 2.85445 R5 2.08647 -0.00026 0.00203 -0.00129 0.00074 2.08721 R6 3.56884 -0.00176 -0.01648 -0.00544 -0.02194 3.54690 R7 2.81075 -0.00070 0.00078 -0.00420 -0.00343 2.80732 R8 2.52388 -0.00084 0.00040 -0.00251 -0.00211 2.52177 R9 2.88402 0.00026 0.00113 -0.00125 -0.00017 2.88385 R10 2.51863 0.00037 -0.00013 0.00011 -0.00002 2.51861 R11 2.85871 0.00010 0.00068 0.00155 0.00223 2.86094 R12 2.09882 -0.00093 -0.00026 -0.00302 -0.00329 2.09554 R13 2.73458 -0.00133 -0.00194 -0.00343 -0.00534 2.72924 R14 2.03983 0.00016 -0.00029 0.00029 0.00000 2.03983 R15 2.04160 0.00007 0.00036 -0.00004 0.00032 2.04193 R16 2.04118 -0.00012 0.00013 -0.00045 -0.00032 2.04087 R17 2.04281 0.00001 0.00008 -0.00002 0.00006 2.04287 R18 2.04467 0.00006 0.00003 0.00005 0.00008 2.04475 R19 2.75973 -0.00290 0.00163 -0.00400 -0.00237 2.75736 R20 3.19577 0.00218 0.01100 0.00119 0.01221 3.20798 A1 2.02446 0.00040 -0.00074 0.00098 0.00024 2.02470 A2 2.07669 -0.00065 0.00157 -0.00334 -0.00183 2.07486 A3 2.18200 0.00025 -0.00067 0.00227 0.00155 2.18355 A4 1.91757 0.00016 -0.00256 0.00192 -0.00072 1.91685 A5 1.99941 -0.00039 -0.00585 -0.00444 -0.01050 1.98892 A6 1.84558 -0.00018 0.00166 -0.00499 -0.00336 1.84222 A7 1.98476 -0.00017 -0.00485 -0.00605 -0.01129 1.97347 A8 1.80211 0.00017 0.00502 0.00330 0.00835 1.81045 A9 1.89824 0.00048 0.00899 0.01147 0.02059 1.91883 A10 1.95912 0.00023 -0.00120 0.00182 0.00066 1.95978 A11 2.14348 -0.00042 0.00104 -0.00234 -0.00136 2.14212 A12 2.18058 0.00019 0.00016 0.00049 0.00059 2.18117 A13 1.95884 0.00046 0.00000 0.00143 0.00138 1.96022 A14 2.19336 -0.00039 -0.00040 -0.00103 -0.00144 2.19192 A15 2.13085 -0.00007 0.00044 -0.00023 0.00019 2.13104 A16 1.88687 0.00052 -0.00047 0.00474 0.00425 1.89112 A17 2.00058 0.00015 -0.00347 -0.00055 -0.00400 1.99658 A18 1.90590 -0.00076 -0.00035 -0.00577 -0.00616 1.89973 A19 2.00735 -0.00025 -0.00039 -0.00062 -0.00105 2.00630 A20 1.86525 -0.00044 0.00163 -0.00424 -0.00256 1.86268 A21 1.78929 0.00066 0.00368 0.00547 0.00916 1.79845 A22 2.00790 -0.00073 0.00048 -0.00165 -0.00118 2.00672 A23 2.19193 0.00100 -0.00482 0.00466 -0.00020 2.19173 A24 2.08335 -0.00027 0.00436 -0.00301 0.00131 2.08466 A25 2.15432 -0.00003 -0.00034 -0.00030 -0.00064 2.15368 A26 2.15539 0.00011 0.00064 0.00049 0.00113 2.15651 A27 1.97324 -0.00007 -0.00029 -0.00010 -0.00040 1.97284 A28 2.15654 0.00002 -0.00001 0.00001 0.00000 2.15654 A29 2.15260 0.00007 0.00010 0.00030 0.00040 2.15300 A30 1.97397 -0.00009 -0.00006 -0.00036 -0.00042 1.97354 A31 1.85331 0.00089 0.00692 0.00433 0.01127 1.86458 A32 1.69162 -0.00045 0.00125 -0.00119 -0.00004 1.69159 A33 1.93529 0.00041 -0.01141 0.00955 -0.00182 1.93347 A34 2.03513 0.00051 -0.00311 0.00353 0.00038 2.03551 D1 -0.88627 0.00032 -0.00415 0.00167 -0.00246 -0.88873 D2 3.13763 0.00074 0.01030 0.01209 0.02231 -3.12325 D3 1.04760 0.00050 0.00134 0.00384 0.00516 1.05276 D4 2.24654 0.00004 0.00365 -0.00986 -0.00615 2.24039 D5 -0.01275 0.00046 0.01810 0.00057 0.01862 0.00587 D6 -2.10278 0.00022 0.00913 -0.00769 0.00147 -2.10131 D7 -0.04756 0.00021 0.00211 0.00257 0.00471 -0.04285 D8 3.09354 0.00019 0.00599 0.01256 0.01853 3.11208 D9 3.10341 0.00051 -0.00627 0.01491 0.00868 3.11209 D10 -0.03867 0.00049 -0.00239 0.02490 0.02250 -0.01617 D11 0.87695 -0.00019 0.00390 0.00097 0.00482 0.88177 D12 -2.26858 -0.00023 0.00042 -0.00704 -0.00668 -2.27526 D13 -3.13904 -0.00073 -0.01095 -0.00854 -0.01935 3.12480 D14 -0.00138 -0.00077 -0.01443 -0.01655 -0.03084 -0.03222 D15 -1.08530 -0.00014 0.00057 0.00426 0.00486 -1.08044 D16 2.05236 -0.00017 -0.00291 -0.00375 -0.00664 2.04572 D17 -2.89559 -0.00087 0.00626 -0.01951 -0.01327 -2.90885 D18 -0.90325 -0.00036 -0.00369 -0.00856 -0.01224 -0.91549 D19 -0.88121 -0.00069 0.00615 -0.01795 -0.01186 -0.89307 D20 1.11112 -0.00018 -0.00380 -0.00700 -0.01083 1.10029 D21 1.23228 -0.00056 0.00730 -0.01769 -0.01029 1.22199 D22 -3.05858 -0.00005 -0.00265 -0.00673 -0.00926 -3.06784 D23 0.00675 -0.00042 -0.00239 -0.00552 -0.00787 -0.00113 D24 -3.11730 -0.00038 -0.00438 -0.01662 -0.02098 -3.13828 D25 -3.13081 -0.00038 0.00118 0.00270 0.00393 -3.12688 D26 0.02833 -0.00035 -0.00081 -0.00840 -0.00917 0.01916 D27 -3.12692 0.00008 0.00566 0.00538 0.01104 -3.11588 D28 -0.01032 0.00022 0.00595 0.01029 0.01625 0.00593 D29 0.01024 0.00004 0.00173 -0.00366 -0.00194 0.00829 D30 3.12683 0.00018 0.00202 0.00125 0.00327 3.13010 D31 -0.89274 0.00043 -0.00004 0.00779 0.00773 -0.88501 D32 3.12610 0.00020 0.00377 0.00497 0.00872 3.13482 D33 1.13054 -0.00021 0.00145 0.00227 0.00371 1.13426 D34 2.23202 0.00039 0.00186 0.01842 0.02029 2.25231 D35 -0.03232 0.00017 0.00566 0.01560 0.02128 -0.01104 D36 -2.02788 -0.00025 0.00334 0.01291 0.01628 -2.01160 D37 -3.12992 -0.00013 -0.00128 0.00402 0.00274 -3.12718 D38 -0.00303 -0.00018 0.00064 -0.00010 0.00054 -0.00249 D39 0.03085 -0.00009 -0.00344 -0.00813 -0.01158 0.01927 D40 -3.12545 -0.00015 -0.00153 -0.01225 -0.01378 -3.13924 D41 0.94737 -0.00095 0.00053 -0.00788 -0.00734 0.94002 D42 -2.19377 -0.00093 -0.00302 -0.01721 -0.02025 -2.21402 D43 -3.07526 -0.00050 -0.00498 -0.00500 -0.00996 -3.08522 D44 0.06679 -0.00048 -0.00853 -0.01433 -0.02287 0.04392 D45 -1.10226 -0.00010 0.00032 -0.00133 -0.00095 -1.10321 D46 2.03979 -0.00008 -0.00322 -0.01066 -0.01386 2.02593 D47 -0.96262 0.00037 -0.00540 -0.00495 -0.01033 -0.97295 D48 1.07445 0.00035 -0.00525 -0.00464 -0.00987 1.06457 D49 -3.09117 0.00020 -0.00322 -0.00455 -0.00772 -3.09889 D50 -0.10672 0.00019 0.00575 0.00805 0.01386 -0.09286 D51 1.81832 0.00107 0.01093 0.01487 0.02579 1.84411 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.047702 0.001800 NO RMS Displacement 0.010323 0.001200 NO Predicted change in Energy=-1.787369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235572 -1.255267 1.506632 2 6 0 -0.551083 0.161611 1.161011 3 6 0 0.677239 0.837608 0.598963 4 6 0 1.306495 0.047449 -0.490348 5 6 0 0.557171 -1.252088 -0.770692 6 6 0 0.356243 -1.979188 0.541934 7 1 0 1.978060 2.523674 0.627310 8 1 0 -0.481038 -1.618997 2.495491 9 1 0 -1.019826 0.730226 1.983742 10 6 0 1.114474 2.019831 1.037103 11 6 0 2.401434 0.393708 -1.166769 12 1 0 0.994257 -1.866586 -1.583730 13 1 0 0.674002 -3.006731 0.633357 14 1 0 2.824664 -0.201434 -1.963843 15 1 0 0.632668 2.579993 1.824782 16 1 0 2.949535 1.308492 -0.983578 17 16 0 -1.720964 0.073673 -0.304098 18 8 0 -1.795402 1.417948 -0.866635 19 8 0 -0.758157 -0.932837 -1.274532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492161 0.000000 3 C 2.457074 1.510511 0.000000 4 C 2.839538 2.488095 1.485569 0.000000 5 C 2.411360 2.637849 2.501440 1.526066 0.000000 6 C 1.343484 2.406142 2.835601 2.464923 1.513947 7 H 4.466964 3.501534 2.129732 2.798544 4.269627 8 H 1.081848 2.226277 3.312602 3.858440 3.446803 9 H 2.187434 1.104504 2.192983 3.463969 3.742111 10 C 3.573422 2.498482 1.334463 2.502053 3.779439 11 C 4.101219 3.766933 2.507531 1.332791 2.503363 12 H 3.381794 3.746367 3.489601 2.226321 1.108911 13 H 2.158139 3.437680 3.844495 3.315235 2.250284 14 H 4.745504 4.614345 3.501289 2.130250 2.769298 15 H 3.945159 2.773163 2.130851 3.496806 4.628935 16 H 4.787370 4.262502 2.808825 2.129104 3.510740 17 S 2.692808 1.876938 2.674041 3.033297 2.676800 18 O 3.900198 2.690364 2.932358 3.411983 3.559902 19 O 2.848145 2.678164 2.950394 2.416339 1.444252 6 7 8 9 10 6 C 0.000000 7 H 4.786789 0.000000 8 H 2.155727 5.167106 0.000000 9 H 3.363525 3.747491 2.463946 0.000000 10 C 4.100276 1.080541 4.232449 2.667292 0.000000 11 C 3.568349 2.816863 5.076591 4.663045 3.026152 12 H 2.222204 5.013077 4.344864 4.850446 4.689078 13 H 1.079432 5.682076 2.593736 4.319426 5.061952 14 H 3.941121 3.854481 5.729120 5.588517 4.106634 15 H 4.744286 1.801997 4.395647 2.485487 1.079981 16 H 4.456590 2.239506 5.695871 4.989510 2.820745 17 S 3.040526 4.533520 3.498607 2.481303 3.691349 18 O 4.260772 4.206367 4.717466 3.033006 3.529003 19 O 2.374086 4.801183 3.841963 3.667506 4.191497 11 12 13 14 15 11 C 0.000000 12 H 2.694982 0.000000 13 H 4.217519 2.513558 0.000000 14 H 1.081038 2.503519 4.386399 0.000000 15 H 4.105820 5.614336 5.712503 5.186026 0.000000 16 H 1.082036 3.776825 5.139424 1.804546 3.856355 17 S 4.223837 3.574143 4.012926 4.846976 4.043928 18 O 4.330426 4.368591 5.284479 5.017099 3.806521 19 O 3.428462 2.009588 3.161037 3.721116 4.886729 16 17 18 19 16 H 0.000000 17 S 4.878528 0.000000 18 O 4.747640 1.459131 0.000000 19 O 4.342256 1.697588 2.601625 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 0.346376 1.000128 1.700401 2 6 0 0.460668 -0.389963 1.170184 3 6 0 -0.850890 -0.811477 0.550681 4 6 0 -1.365769 0.192253 -0.415933 5 6 0 -0.443090 1.401188 -0.542488 6 6 0 -0.140441 1.917519 0.848138 7 1 0 -2.374011 -2.291227 0.388818 8 1 0 0.641898 1.195414 2.722617 9 1 0 0.847016 -1.119492 1.903978 10 6 0 -1.447895 -1.968713 0.842539 11 6 0 -2.499481 0.090917 -1.109303 12 1 0 -0.791677 2.170147 -1.261427 13 1 0 -0.311686 2.958521 1.076532 14 1 0 -2.837016 0.836891 -1.815162 15 1 0 -1.047495 -2.687208 1.542399 16 1 0 -3.169434 -0.755410 -1.033841 17 16 0 1.628795 -0.275428 -0.294485 18 8 0 1.514107 -1.532879 -1.025736 19 8 0 0.813994 0.971391 -1.108947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3550477 1.1259896 0.9741054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0717180640 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000559 -0.002153 -0.000516 Ang= 0.26 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) = -0.322710783065E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9991 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 0.000253970 -0.000492590 -0.001338752 2 6 0.000313399 0.000771055 0.000667947 3 6 0.000047613 -0.000625519 -0.001061471 4 6 -0.000721727 0.000344439 0.000658304 5 6 0.000218375 -0.001101252 -0.000311028 6 6 0.000005681 -0.000085644 0.001298559 7 1 0.000100349 0.000100315 0.000058961 8 1 -0.000278928 0.000020441 0.000521591 9 1 0.000077732 0.000072746 0.000126124 10 6 0.000077846 0.000653067 0.000507121 11 6 0.000239742 0.000296575 -0.000485673 12 1 0.000212748 -0.000065642 0.000407651 13 1 -0.000330589 -0.000205899 -0.000818798 14 1 0.000116716 -0.000052922 0.000067980 15 1 0.000081473 0.000089693 -0.000011742 16 1 0.000061109 0.000025248 -0.000042298 17 16 -0.000746791 0.002518079 -0.000811844 18 8 -0.000539937 -0.001894541 0.001093390 19 8 0.000811219 -0.000367649 -0.000526024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518079 RMS 0.000664093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139399 RMS 0.000358622 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.20D-04 DEPred=-1.79D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.5295D+00 3.1289D-01 Trust test= 1.23D+00 RLast= 1.04D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00743 0.00830 0.01074 0.01443 0.01755 Eigenvalues --- 0.02028 0.02356 0.02853 0.02881 0.02886 Eigenvalues --- 0.02907 0.03347 0.04414 0.05498 0.06282 Eigenvalues --- 0.07753 0.08988 0.10880 0.11264 0.11682 Eigenvalues --- 0.12866 0.15477 0.15998 0.16001 0.16002 Eigenvalues --- 0.16010 0.16027 0.17694 0.20210 0.21177 Eigenvalues --- 0.21314 0.24145 0.25014 0.25577 0.26637 Eigenvalues --- 0.27118 0.27539 0.27985 0.31275 0.33953 Eigenvalues --- 0.34912 0.35807 0.35920 0.36007 0.36077 Eigenvalues --- 0.39272 0.49517 0.57250 0.58325 0.65421 Eigenvalues --- 0.69873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.06249395D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32737 -0.32737 Iteration 1 RMS(Cart)= 0.00857454 RMS(Int)= 0.00005806 Iteration 2 RMS(Cart)= 0.00006129 RMS(Int)= 0.00001940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81978 0.00065 0.00070 0.00147 0.00216 2.82194 R2 2.53882 -0.00023 0.00083 -0.00219 -0.00135 2.53747 R3 2.04440 0.00053 -0.00002 0.00151 0.00149 2.04588 R4 2.85445 0.00029 -0.00019 0.00148 0.00129 2.85574 R5 2.08721 0.00010 0.00024 -0.00041 -0.00016 2.08705 R6 3.54690 0.00048 -0.00718 0.00499 -0.00220 3.54470 R7 2.80732 -0.00005 -0.00112 -0.00039 -0.00153 2.80579 R8 2.52177 0.00101 -0.00069 0.00233 0.00163 2.52340 R9 2.88385 0.00062 -0.00006 0.00155 0.00148 2.88533 R10 2.51861 0.00065 -0.00001 0.00131 0.00130 2.51991 R11 2.86094 0.00000 0.00073 0.00133 0.00208 2.86302 R12 2.09554 -0.00018 -0.00108 -0.00088 -0.00196 2.09358 R13 2.72924 0.00003 -0.00175 0.00151 -0.00024 2.72900 R14 2.03983 0.00003 0.00000 -0.00052 -0.00052 2.03931 R15 2.04193 0.00010 0.00011 0.00032 0.00043 2.04236 R16 2.04087 0.00000 -0.00010 0.00008 -0.00002 2.04084 R17 2.04287 0.00002 0.00002 0.00010 0.00012 2.04298 R18 2.04475 0.00005 0.00003 0.00015 0.00017 2.04493 R19 2.75736 -0.00214 -0.00078 -0.00359 -0.00437 2.75299 R20 3.20798 0.00109 0.00400 0.00040 0.00440 3.21238 A1 2.02470 0.00040 0.00008 0.00207 0.00213 2.02682 A2 2.07486 -0.00045 -0.00060 -0.00240 -0.00303 2.07183 A3 2.18355 0.00005 0.00051 0.00051 0.00098 2.18453 A4 1.91685 0.00011 -0.00023 0.00262 0.00240 1.91925 A5 1.98892 0.00004 -0.00344 0.00112 -0.00233 1.98658 A6 1.84222 -0.00032 -0.00110 -0.00497 -0.00610 1.83613 A7 1.97347 0.00002 -0.00370 0.00088 -0.00291 1.97056 A8 1.81045 0.00020 0.00273 0.00053 0.00328 1.81373 A9 1.91883 -0.00006 0.00674 -0.00070 0.00606 1.92489 A10 1.95978 -0.00013 0.00022 0.00035 0.00057 1.96036 A11 2.14212 -0.00017 -0.00045 -0.00104 -0.00149 2.14062 A12 2.18117 0.00030 0.00019 0.00078 0.00096 2.18213 A13 1.96022 0.00019 0.00045 0.00032 0.00075 1.96096 A14 2.19192 -0.00008 -0.00047 0.00006 -0.00043 2.19149 A15 2.13104 -0.00011 0.00006 -0.00036 -0.00031 2.13072 A16 1.89112 0.00032 0.00139 0.00336 0.00476 1.89587 A17 1.99658 0.00008 -0.00131 0.00140 0.00009 1.99667 A18 1.89973 -0.00029 -0.00202 -0.00290 -0.00492 1.89481 A19 2.00630 -0.00021 -0.00035 -0.00239 -0.00274 2.00356 A20 1.86268 -0.00014 -0.00084 -0.00189 -0.00272 1.85996 A21 1.79845 0.00019 0.00300 0.00183 0.00484 1.80328 A22 2.00672 -0.00023 -0.00039 -0.00063 -0.00103 2.00569 A23 2.19173 0.00080 -0.00007 0.00518 0.00507 2.19680 A24 2.08466 -0.00056 0.00043 -0.00465 -0.00426 2.08040 A25 2.15368 0.00005 -0.00021 0.00045 0.00023 2.15392 A26 2.15651 0.00010 0.00037 0.00061 0.00097 2.15749 A27 1.97284 -0.00015 -0.00013 -0.00104 -0.00117 1.97167 A28 2.15654 0.00001 0.00000 0.00014 0.00013 2.15667 A29 2.15300 0.00006 0.00013 0.00038 0.00051 2.15350 A30 1.97354 -0.00007 -0.00014 -0.00045 -0.00059 1.97295 A31 1.86458 0.00022 0.00369 0.00017 0.00384 1.86842 A32 1.69159 -0.00042 -0.00001 -0.00131 -0.00137 1.69022 A33 1.93347 0.00049 -0.00059 0.00741 0.00683 1.94031 A34 2.03551 0.00026 0.00013 0.00218 0.00226 2.03778 D1 -0.88873 0.00020 -0.00081 0.00245 0.00165 -0.88708 D2 -3.12325 0.00005 0.00730 -0.00186 0.00545 -3.11780 D3 1.05276 0.00032 0.00169 0.00175 0.00344 1.05620 D4 2.24039 0.00015 -0.00201 0.01679 0.01478 2.25517 D5 0.00587 -0.00001 0.00610 0.01248 0.01858 0.02446 D6 -2.10131 0.00026 0.00048 0.01610 0.01657 -2.08473 D7 -0.04285 0.00004 0.00154 0.00256 0.00411 -0.03874 D8 3.11208 0.00009 0.00607 0.01079 0.01691 3.12899 D9 3.11209 0.00010 0.00284 -0.01277 -0.00995 3.10214 D10 -0.01617 0.00015 0.00737 -0.00454 0.00285 -0.01331 D11 0.88177 -0.00040 0.00158 -0.00584 -0.00427 0.87750 D12 -2.27526 -0.00025 -0.00219 0.00061 -0.00159 -2.27684 D13 3.12480 -0.00024 -0.00633 -0.00145 -0.00775 3.11705 D14 -0.03222 -0.00008 -0.01010 0.00499 -0.00507 -0.03729 D15 -1.08044 -0.00018 0.00159 -0.00151 0.00009 -1.08035 D16 2.04572 -0.00002 -0.00217 0.00493 0.00277 2.04849 D17 -2.90885 -0.00049 -0.00434 -0.01342 -0.01777 -2.92662 D18 -0.91549 -0.00006 -0.00401 -0.00589 -0.00988 -0.92537 D19 -0.89307 -0.00042 -0.00388 -0.01228 -0.01618 -0.90925 D20 1.10029 0.00001 -0.00355 -0.00475 -0.00829 1.09200 D21 1.22199 -0.00031 -0.00337 -0.01130 -0.01463 1.20736 D22 -3.06784 0.00012 -0.00303 -0.00377 -0.00674 -3.07458 D23 -0.00113 -0.00013 -0.00258 0.00269 0.00012 -0.00100 D24 -3.13828 -0.00004 -0.00687 -0.00101 -0.00787 3.13704 D25 -3.12688 -0.00028 0.00129 -0.00391 -0.00260 -3.12948 D26 0.01916 -0.00019 -0.00300 -0.00760 -0.01060 0.00856 D27 -3.11588 -0.00013 0.00361 -0.00546 -0.00184 -3.11772 D28 0.00593 -0.00009 0.00532 -0.00448 0.00084 0.00677 D29 0.00829 0.00004 -0.00064 0.00181 0.00118 0.00947 D30 3.13010 0.00008 0.00107 0.00279 0.00386 3.13396 D31 -0.88501 0.00021 0.00253 0.00139 0.00393 -0.88109 D32 3.13482 0.00015 0.00285 0.00061 0.00347 3.13829 D33 1.13426 0.00006 0.00122 -0.00058 0.00063 1.13488 D34 2.25231 0.00013 0.00664 0.00494 0.01160 2.26391 D35 -0.01104 0.00007 0.00697 0.00416 0.01114 0.00010 D36 -2.01160 -0.00002 0.00533 0.00297 0.00830 -2.00330 D37 -3.12718 -0.00016 0.00090 -0.00236 -0.00147 -3.12864 D38 -0.00249 -0.00005 0.00018 0.00244 0.00262 0.00013 D39 0.01927 -0.00007 -0.00379 -0.00640 -0.01019 0.00908 D40 -3.13924 0.00004 -0.00451 -0.00159 -0.00611 3.13784 D41 0.94002 -0.00040 -0.00240 -0.00479 -0.00720 0.93283 D42 -2.21402 -0.00043 -0.00663 -0.01240 -0.01901 -2.23303 D43 -3.08522 -0.00018 -0.00326 -0.00187 -0.00514 -3.09036 D44 0.04392 -0.00021 -0.00749 -0.00948 -0.01695 0.02697 D45 -1.10321 -0.00015 -0.00031 -0.00211 -0.00241 -1.10561 D46 2.02593 -0.00019 -0.00454 -0.00972 -0.01422 2.01171 D47 -0.97295 -0.00007 -0.00338 -0.00656 -0.00996 -0.98291 D48 1.06457 0.00008 -0.00323 -0.00510 -0.00833 1.05625 D49 -3.09889 -0.00013 -0.00253 -0.00779 -0.01031 -3.10920 D50 -0.09286 0.00026 0.00454 0.00809 0.01266 -0.08020 D51 1.84411 0.00044 0.00844 0.00972 0.01818 1.86230 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.043053 0.001800 NO RMS Displacement 0.008577 0.001200 NO Predicted change in Energy=-5.724984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237212 -1.255227 1.505806 2 6 0 -0.548313 0.163847 1.160249 3 6 0 0.680809 0.839219 0.597365 4 6 0 1.311753 0.047491 -0.488722 5 6 0 0.564142 -1.254170 -0.768055 6 6 0 0.353469 -1.982270 0.543756 7 1 0 1.982208 2.526191 0.628426 8 1 0 -0.497662 -1.619533 2.491475 9 1 0 -1.011334 0.732803 1.985864 10 6 0 1.117549 2.022254 1.036437 11 6 0 2.402998 0.397782 -1.170369 12 1 0 1.004876 -1.870765 -1.576107 13 1 0 0.655735 -3.014867 0.627181 14 1 0 2.829041 -0.199322 -1.964555 15 1 0 0.636262 2.582292 1.824504 16 1 0 2.947024 1.316137 -0.992424 17 16 0 -1.720130 0.068650 -0.301366 18 8 0 -1.818185 1.411170 -0.858456 19 8 0 -0.748830 -0.930600 -1.274910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493307 0.000000 3 C 2.460636 1.511194 0.000000 4 C 2.841568 2.488472 1.484759 0.000000 5 C 2.410936 2.639448 2.502052 1.526850 0.000000 6 C 1.342772 2.408132 2.840921 2.470678 1.515045 7 H 4.471548 3.502434 2.130840 2.800265 4.272259 8 H 1.082634 2.226022 3.319926 3.864522 3.447529 9 H 2.186775 1.104418 2.191484 3.462652 3.743562 10 C 3.577369 2.498821 1.335327 2.502701 3.781191 11 C 4.106709 3.767857 2.507128 1.333478 2.504435 12 H 3.379328 3.746958 3.488986 2.226273 1.107874 13 H 2.160016 3.440656 3.854283 3.324701 2.248361 14 H 4.749763 4.615497 3.500986 2.131000 2.770213 15 H 3.948554 2.773685 2.132172 3.497502 4.630875 16 H 4.795042 4.263702 2.809024 2.130091 3.512114 17 S 2.686552 1.875776 2.676938 3.037740 2.680587 18 O 3.898574 2.691386 2.948137 3.434070 3.575988 19 O 2.845965 2.677317 2.946446 2.412625 1.444124 6 7 8 9 10 6 C 0.000000 7 H 4.794391 0.000000 8 H 2.156296 5.177619 0.000000 9 H 3.363628 3.744352 2.460283 0.000000 10 C 4.106431 1.080768 4.241304 2.663877 0.000000 11 C 3.578190 2.818307 5.088467 4.661728 3.026761 12 H 2.220492 5.014816 4.343497 4.850908 4.689743 13 H 1.079157 5.697618 2.598628 4.320899 5.074776 14 H 3.949554 3.856047 5.739351 5.587768 4.107378 15 H 4.749265 1.801477 4.402950 2.482181 1.079968 16 H 4.468318 2.241040 5.711530 4.987893 2.821677 17 S 3.036498 4.539970 3.484875 2.484936 3.695769 18 O 4.265878 4.230493 4.706483 3.033371 3.547193 19 O 2.372471 4.799028 3.837105 3.669941 4.188681 11 12 13 14 15 11 C 0.000000 12 H 2.695493 0.000000 13 H 4.234417 2.507059 0.000000 14 H 1.081100 2.504435 4.400869 0.000000 15 H 4.106422 5.615137 5.723823 5.186774 0.000000 16 H 1.082129 3.777429 5.160496 1.804321 3.857183 17 S 4.226545 3.579379 4.001875 4.851078 4.048494 18 O 4.352314 4.388143 5.283673 5.041215 3.820224 19 O 3.421922 2.012490 3.151971 3.716388 4.885209 16 17 18 19 16 H 0.000000 17 S 4.880175 0.000000 18 O 4.768039 1.456820 0.000000 19 O 4.334393 1.699916 2.607843 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 0.353279 0.995340 1.699588 2 6 0 0.461520 -0.395049 1.165672 3 6 0 -0.852652 -0.814634 0.548738 4 6 0 -1.372363 0.192541 -0.410432 5 6 0 -0.451799 1.404192 -0.535877 6 6 0 -0.134969 1.917133 0.854041 7 1 0 -2.376605 -2.295568 0.391000 8 1 0 0.666980 1.187261 2.717848 9 1 0 0.844738 -1.126099 1.899462 10 6 0 -1.448032 -1.973685 0.840669 11 6 0 -2.505232 0.088738 -1.106129 12 1 0 -0.806211 2.176626 -1.246597 13 1 0 -0.289723 2.961440 1.077764 14 1 0 -2.847748 0.838188 -1.805976 15 1 0 -1.045670 -2.693549 1.537971 16 1 0 -3.171215 -0.761310 -1.036203 17 16 0 1.627790 -0.270428 -0.298165 18 8 0 1.534696 -1.528462 -1.026868 19 8 0 0.800592 0.972512 -1.110912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3555189 1.1230928 0.9711627 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 352.9222473286 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001109 -0.001063 -0.000918 Ang= -0.21 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) = -0.323364092326E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9991 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 -0.000698152 -0.000120002 -0.000618591 2 6 0.001517254 0.000286676 0.000859208 3 6 -0.000142929 -0.000069169 -0.000162323 4 6 -0.000205503 0.000201741 -0.000209897 5 6 -0.000000641 -0.000183231 0.000852585 6 6 0.000141879 0.000302504 0.000068727 7 1 -0.000030549 -0.000023506 0.000025830 8 1 0.000216396 0.000121593 0.000309828 9 1 -0.000253181 0.000119183 -0.000062589 10 6 -0.000006952 -0.000234034 0.000129972 11 6 -0.000150802 -0.000116809 0.000132513 12 1 0.000125545 -0.000086032 -0.000075985 13 1 -0.000002356 -0.000138847 -0.000272635 14 1 -0.000024353 0.000001123 0.000037170 15 1 -0.000034935 0.000012467 -0.000107434 16 1 -0.000048573 -0.000027140 -0.000015960 17 16 -0.000630780 0.000574042 -0.000403393 18 8 -0.000141462 -0.000476702 0.000328539 19 8 0.000370094 -0.000143858 -0.000815565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517254 RMS 0.000366082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629208 RMS 0.000154304 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -6.53D-05 DEPred=-5.72D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 2.5295D+00 2.1661D-01 Trust test= 1.14D+00 RLast= 7.22D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00723 0.00873 0.01109 0.01318 0.01594 Eigenvalues --- 0.02025 0.02392 0.02872 0.02880 0.02896 Eigenvalues --- 0.02910 0.03157 0.04760 0.05445 0.06152 Eigenvalues --- 0.07705 0.08649 0.10758 0.11235 0.11885 Eigenvalues --- 0.12916 0.14740 0.15999 0.16001 0.16002 Eigenvalues --- 0.16007 0.16033 0.17962 0.19971 0.21157 Eigenvalues --- 0.21669 0.24284 0.25015 0.25590 0.26746 Eigenvalues --- 0.27214 0.27569 0.28001 0.31212 0.34227 Eigenvalues --- 0.34887 0.35816 0.35925 0.36007 0.36140 Eigenvalues --- 0.39863 0.49711 0.57615 0.59028 0.65804 Eigenvalues --- 0.68500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.58810845D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12653 -0.08445 -0.04209 Iteration 1 RMS(Cart)= 0.00324704 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82194 -0.00007 0.00036 -0.00065 -0.00028 2.82166 R2 2.53747 0.00005 -0.00006 -0.00022 -0.00028 2.53719 R3 2.04588 0.00019 0.00019 0.00062 0.00081 2.04669 R4 2.85574 -0.00041 0.00014 -0.00125 -0.00111 2.85463 R5 2.08705 0.00012 0.00001 0.00047 0.00048 2.08752 R6 3.54470 0.00063 -0.00120 0.00394 0.00273 3.54744 R7 2.80579 -0.00015 -0.00034 -0.00074 -0.00108 2.80471 R8 2.52340 -0.00022 0.00012 -0.00021 -0.00009 2.52331 R9 2.88533 -0.00015 0.00018 -0.00099 -0.00081 2.88452 R10 2.51991 -0.00030 0.00016 -0.00048 -0.00031 2.51959 R11 2.86302 -0.00034 0.00036 -0.00015 0.00021 2.86323 R12 2.09358 0.00015 -0.00039 0.00052 0.00013 2.09371 R13 2.72900 0.00013 -0.00026 0.00062 0.00037 2.72937 R14 2.03931 0.00011 -0.00007 0.00031 0.00024 2.03955 R15 2.04236 -0.00005 0.00007 -0.00011 -0.00004 2.04232 R16 2.04084 -0.00006 -0.00002 -0.00014 -0.00016 2.04068 R17 2.04298 -0.00004 0.00002 -0.00011 -0.00009 2.04290 R18 2.04493 -0.00005 0.00003 -0.00013 -0.00011 2.04482 R19 2.75299 -0.00056 -0.00065 -0.00104 -0.00170 2.75129 R20 3.21238 0.00052 0.00107 0.00032 0.00139 3.21376 A1 2.02682 0.00005 0.00028 -0.00023 0.00004 2.02686 A2 2.07183 -0.00013 -0.00046 -0.00055 -0.00103 2.07080 A3 2.18453 0.00008 0.00019 0.00078 0.00095 2.18548 A4 1.91925 0.00008 0.00027 0.00154 0.00182 1.92107 A5 1.98658 0.00006 -0.00074 0.00124 0.00050 1.98708 A6 1.83613 -0.00014 -0.00091 -0.00297 -0.00389 1.83223 A7 1.97056 0.00007 -0.00084 0.00084 -0.00002 1.97055 A8 1.81373 0.00000 0.00077 0.00044 0.00120 1.81493 A9 1.92489 -0.00009 0.00163 -0.00148 0.00016 1.92505 A10 1.96036 0.00000 0.00010 0.00034 0.00044 1.96079 A11 2.14062 -0.00011 -0.00025 -0.00062 -0.00087 2.13975 A12 2.18213 0.00011 0.00015 0.00028 0.00043 2.18256 A13 1.96096 0.00013 0.00015 0.00015 0.00029 1.96126 A14 2.19149 0.00001 -0.00011 0.00027 0.00016 2.19165 A15 2.13072 -0.00014 -0.00003 -0.00042 -0.00045 2.13027 A16 1.89587 0.00001 0.00078 0.00135 0.00213 1.89800 A17 1.99667 0.00000 -0.00016 -0.00062 -0.00078 1.99590 A18 1.89481 -0.00005 -0.00088 -0.00159 -0.00248 1.89233 A19 2.00356 -0.00001 -0.00039 -0.00074 -0.00113 2.00242 A20 1.85996 0.00016 -0.00045 0.00129 0.00084 1.86080 A21 1.80328 -0.00011 0.00100 0.00029 0.00129 1.80458 A22 2.00569 0.00000 -0.00018 0.00029 0.00011 2.00580 A23 2.19680 0.00026 0.00063 0.00169 0.00231 2.19911 A24 2.08040 -0.00026 -0.00048 -0.00202 -0.00252 2.07788 A25 2.15392 0.00001 0.00000 0.00008 0.00008 2.15400 A26 2.15749 -0.00001 0.00017 -0.00005 0.00012 2.15761 A27 1.97167 0.00000 -0.00016 -0.00006 -0.00023 1.97144 A28 2.15667 -0.00002 0.00002 -0.00012 -0.00011 2.15656 A29 2.15350 0.00000 0.00008 -0.00001 0.00007 2.15358 A30 1.97295 0.00002 -0.00009 0.00013 0.00004 1.97299 A31 1.86842 -0.00004 0.00096 -0.00060 0.00036 1.86878 A32 1.69022 -0.00009 -0.00017 0.00062 0.00042 1.69064 A33 1.94031 0.00012 0.00079 0.00261 0.00340 1.94371 A34 2.03778 -0.00016 0.00030 -0.00132 -0.00103 2.03674 D1 -0.88708 0.00018 0.00011 0.00274 0.00285 -0.88424 D2 -3.11780 -0.00002 0.00163 -0.00069 0.00094 -3.11686 D3 1.05620 0.00015 0.00065 0.00243 0.00308 1.05928 D4 2.25517 -0.00004 0.00161 -0.00867 -0.00705 2.24812 D5 0.02446 -0.00025 0.00313 -0.01210 -0.00896 0.01549 D6 -2.08473 -0.00008 0.00216 -0.00898 -0.00682 -2.09155 D7 -0.03874 -0.00012 0.00072 -0.00203 -0.00131 -0.04005 D8 3.12899 -0.00014 0.00292 -0.00005 0.00289 3.13188 D9 3.10214 0.00012 -0.00089 0.01021 0.00932 3.11146 D10 -0.01331 0.00010 0.00131 0.01220 0.01352 0.00021 D11 0.87750 -0.00017 -0.00034 -0.00010 -0.00043 0.87707 D12 -2.27684 -0.00011 -0.00048 -0.00039 -0.00087 -2.27771 D13 3.11705 0.00003 -0.00179 0.00351 0.00173 3.11878 D14 -0.03729 0.00010 -0.00194 0.00322 0.00129 -0.03600 D15 -1.08035 -0.00004 0.00022 0.00245 0.00267 -1.07769 D16 2.04849 0.00002 0.00007 0.00215 0.00223 2.05072 D17 -2.92662 -0.00017 -0.00281 -0.00685 -0.00965 -2.93627 D18 -0.92537 -0.00009 -0.00176 -0.00395 -0.00571 -0.93108 D19 -0.90925 -0.00014 -0.00255 -0.00616 -0.00871 -0.91796 D20 1.09200 -0.00006 -0.00150 -0.00326 -0.00477 1.08723 D21 1.20736 -0.00011 -0.00228 -0.00566 -0.00794 1.19942 D22 -3.07458 -0.00002 -0.00124 -0.00277 -0.00400 -3.07858 D23 -0.00100 0.00001 -0.00032 -0.00202 -0.00233 -0.00334 D24 3.13704 0.00009 -0.00188 -0.00111 -0.00299 3.13405 D25 -3.12948 -0.00006 -0.00016 -0.00171 -0.00187 -3.13135 D26 0.00856 0.00002 -0.00173 -0.00080 -0.00252 0.00604 D27 -3.11772 -0.00005 0.00023 0.00034 0.00057 -3.11715 D28 0.00677 -0.00012 0.00079 -0.00253 -0.00174 0.00503 D29 0.00947 0.00003 0.00007 0.00001 0.00007 0.00954 D30 3.13396 -0.00005 0.00063 -0.00286 -0.00223 3.13172 D31 -0.88109 0.00007 0.00082 0.00283 0.00365 -0.87744 D32 3.13829 0.00007 0.00081 0.00318 0.00399 -3.14091 D33 1.13488 0.00024 0.00024 0.00422 0.00445 1.13934 D34 2.26391 -0.00001 0.00232 0.00195 0.00428 2.26819 D35 0.00010 -0.00001 0.00230 0.00230 0.00461 0.00472 D36 -2.00330 0.00016 0.00174 0.00334 0.00508 -1.99822 D37 -3.12864 -0.00005 -0.00007 -0.00130 -0.00137 -3.13002 D38 0.00013 -0.00007 0.00035 -0.00138 -0.00103 -0.00090 D39 0.00908 0.00004 -0.00178 -0.00031 -0.00208 0.00699 D40 3.13784 0.00002 -0.00135 -0.00038 -0.00174 3.13611 D41 0.93283 -0.00011 -0.00122 -0.00058 -0.00180 0.93103 D42 -2.23303 -0.00008 -0.00326 -0.00237 -0.00561 -2.23864 D43 -3.09036 -0.00011 -0.00107 -0.00086 -0.00193 -3.09229 D44 0.02697 -0.00008 -0.00311 -0.00264 -0.00574 0.02123 D45 -1.10561 -0.00015 -0.00034 -0.00008 -0.00042 -1.10603 D46 2.01171 -0.00012 -0.00238 -0.00186 -0.00423 2.00749 D47 -0.98291 -0.00011 -0.00170 -0.00483 -0.00652 -0.98943 D48 1.05625 -0.00004 -0.00147 -0.00338 -0.00485 1.05140 D49 -3.10920 -0.00003 -0.00163 -0.00349 -0.00512 -3.11431 D50 -0.08020 0.00018 0.00219 0.00466 0.00685 -0.07335 D51 1.86230 0.00013 0.00339 0.00501 0.00840 1.87069 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.016951 0.001800 NO RMS Displacement 0.003247 0.001200 NO Predicted change in Energy=-1.364018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240398 -1.255197 1.505068 2 6 0 -0.547046 0.164794 1.159944 3 6 0 0.682444 0.838737 0.597734 4 6 0 1.312773 0.047574 -0.488341 5 6 0 0.566477 -1.254506 -0.766900 6 6 0 0.351504 -1.982672 0.544303 7 1 0 1.984190 2.525392 0.630480 8 1 0 -0.496834 -1.616368 2.493408 9 1 0 -1.010569 0.734885 1.984831 10 6 0 1.119365 2.021265 1.037850 11 6 0 2.402532 0.398712 -1.171603 12 1 0 1.010130 -1.872057 -1.572718 13 1 0 0.649690 -3.016841 0.624537 14 1 0 2.828810 -0.199010 -1.965135 15 1 0 0.637003 2.581773 1.824809 16 1 0 2.945190 1.318190 -0.995646 17 16 0 -1.719449 0.066294 -0.302840 18 8 0 -1.827155 1.408943 -0.855473 19 8 0 -0.744457 -0.928822 -1.278210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493157 0.000000 3 C 2.461596 1.510605 0.000000 4 C 2.843102 2.487873 1.484187 0.000000 5 C 2.410992 2.639521 2.501467 1.526422 0.000000 6 C 1.342624 2.407908 2.841254 2.472304 1.515154 7 H 4.472868 3.501415 2.130826 2.800383 4.272026 8 H 1.083061 2.225575 3.318406 3.864480 3.448359 9 H 2.187181 1.104670 2.191145 3.462209 3.743898 10 C 3.578052 2.497662 1.335280 2.502423 3.780672 11 C 4.109144 3.767073 2.506567 1.333312 2.503600 12 H 3.378920 3.747132 3.488071 2.225410 1.107944 13 H 2.161245 3.441169 3.855810 3.326983 2.246963 14 H 4.751618 4.614637 3.500300 2.130749 2.769114 15 H 3.948975 2.772328 2.132124 3.497069 4.630223 16 H 4.798319 4.262934 2.808693 2.129932 3.511320 17 S 2.683740 1.877223 2.678954 3.037949 2.680545 18 O 3.897126 2.692302 2.955509 3.441985 3.582078 19 O 2.847320 2.679470 2.946095 2.410278 1.444318 6 7 8 9 10 6 C 0.000000 7 H 4.795386 0.000000 8 H 2.157051 5.174954 0.000000 9 H 3.363849 3.742828 2.459871 0.000000 10 C 4.106667 1.080748 4.238292 2.662361 0.000000 11 C 3.580788 2.818738 5.089124 4.661046 3.026694 12 H 2.219865 5.014023 4.343926 4.851342 4.688811 13 H 1.079286 5.700638 2.601639 4.322304 5.076804 14 H 3.951679 3.856549 5.739984 5.587058 4.107279 15 H 4.749249 1.801253 4.399659 2.480140 1.079883 16 H 4.471503 2.241684 5.712501 4.987136 2.821889 17 S 3.033935 4.542597 3.484988 2.486557 3.698408 18 O 4.267199 4.240385 4.705025 3.031253 3.555501 19 O 2.373454 4.797937 3.841762 3.672353 4.188195 11 12 13 14 15 11 C 0.000000 12 H 2.693709 0.000000 13 H 4.238464 2.503672 0.000000 14 H 1.081054 2.502134 4.403991 0.000000 15 H 4.106255 5.614179 5.725844 5.186564 0.000000 16 H 1.082071 3.775599 5.165927 1.804258 3.857375 17 S 4.225634 3.580558 3.997321 4.849770 4.050603 18 O 4.360133 4.396543 5.283252 5.049245 3.825116 19 O 3.417199 2.013703 3.150225 3.711163 4.884817 16 17 18 19 16 H 0.000000 17 S 4.879148 0.000000 18 O 4.775266 1.455922 0.000000 19 O 4.329250 1.700651 2.610764 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 0.355405 0.991062 1.701103 2 6 0 0.459895 -0.398480 1.164658 3 6 0 -0.854103 -0.816015 0.547406 4 6 0 -1.373556 0.192315 -0.409804 5 6 0 -0.454786 1.405159 -0.531607 6 6 0 -0.134243 1.914841 0.858777 7 1 0 -2.377600 -2.297207 0.387893 8 1 0 0.664393 1.178076 2.722168 9 1 0 0.843640 -1.131995 1.896089 10 6 0 -1.449092 -1.975589 0.837837 11 6 0 -2.504876 0.088633 -1.107719 12 1 0 -0.812161 2.179976 -1.238348 13 1 0 -0.285305 2.960006 1.081642 14 1 0 -2.847742 0.839961 -1.805304 15 1 0 -1.045544 -2.697207 1.532505 16 1 0 -3.169277 -0.762906 -1.041903 17 16 0 1.627461 -0.266858 -0.299389 18 8 0 1.544691 -1.525426 -1.026621 19 8 0 0.795603 0.974109 -1.111932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3557897 1.1218128 0.9706329 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 352.8827395515 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000949 0.000085 -0.000495 Ang= -0.12 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) = -0.323516653723E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9991 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 0.000144939 0.000063921 0.000047456 2 6 0.000817592 0.000088582 0.000614921 3 6 -0.000314549 0.000084013 -0.000022472 4 6 0.000008851 0.000039986 -0.000078801 5 6 -0.000250289 -0.000226184 0.000662722 6 6 -0.000093464 0.000185810 -0.000322996 7 1 0.000013256 -0.000042143 0.000048438 8 1 -0.000048938 -0.000019102 -0.000032084 9 1 -0.000224105 0.000020355 -0.000193108 10 6 0.000028849 -0.000007872 -0.000006278 11 6 0.000106361 -0.000027167 0.000019570 12 1 -0.000000126 -0.000072673 -0.000125916 13 1 0.000045017 -0.000028308 -0.000015640 14 1 -0.000014116 0.000007617 -0.000020673 15 1 -0.000012762 -0.000006649 -0.000011129 16 1 -0.000016370 0.000000363 -0.000008224 17 16 -0.000483744 -0.000011662 0.000063476 18 8 -0.000003772 0.000056343 -0.000012535 19 8 0.000297368 -0.000105228 -0.000606728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817592 RMS 0.000219283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360099 RMS 0.000083906 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -1.53D-05 DEPred=-1.36D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 2.5295D+00 1.0950D-01 Trust test= 1.12D+00 RLast= 3.65D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00713 0.00966 0.01030 0.01124 0.01708 Eigenvalues --- 0.02149 0.02407 0.02806 0.02872 0.02905 Eigenvalues --- 0.02942 0.03212 0.04666 0.05499 0.06242 Eigenvalues --- 0.07752 0.08460 0.10586 0.11144 0.11909 Eigenvalues --- 0.12783 0.14877 0.16000 0.16001 0.16005 Eigenvalues --- 0.16016 0.16044 0.18201 0.19563 0.21180 Eigenvalues --- 0.21532 0.24355 0.25026 0.25578 0.26680 Eigenvalues --- 0.27029 0.27769 0.28057 0.31383 0.34232 Eigenvalues --- 0.35065 0.35816 0.35927 0.36009 0.36158 Eigenvalues --- 0.39770 0.48625 0.57792 0.59516 0.65859 Eigenvalues --- 0.69430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.14895066D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18731 -0.05804 -0.22237 0.09311 Iteration 1 RMS(Cart)= 0.00194019 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82166 -0.00003 0.00003 -0.00033 -0.00030 2.82136 R2 2.53719 0.00004 -0.00046 0.00043 -0.00004 2.53715 R3 2.04669 -0.00001 0.00035 -0.00001 0.00034 2.04702 R4 2.85463 -0.00019 0.00001 -0.00112 -0.00111 2.85352 R5 2.08752 -0.00004 0.00000 -0.00022 -0.00022 2.08731 R6 3.54744 0.00036 0.00227 0.00031 0.00259 3.55002 R7 2.80471 0.00010 -0.00008 -0.00011 -0.00019 2.80452 R8 2.52331 -0.00003 0.00039 -0.00051 -0.00012 2.52320 R9 2.88452 0.00009 0.00006 0.00001 0.00007 2.88459 R10 2.51959 0.00006 0.00011 -0.00004 0.00007 2.51967 R11 2.86323 -0.00031 0.00010 -0.00041 -0.00032 2.86291 R12 2.09371 0.00013 0.00008 0.00028 0.00036 2.09407 R13 2.72937 0.00004 0.00053 -0.00141 -0.00087 2.72849 R14 2.03955 0.00004 -0.00002 0.00018 0.00016 2.03971 R15 2.04232 -0.00003 0.00002 -0.00010 -0.00008 2.04223 R16 2.04068 -0.00001 0.00000 -0.00007 -0.00008 2.04060 R17 2.04290 0.00001 -0.00001 0.00000 0.00000 2.04289 R18 2.04482 -0.00001 -0.00001 -0.00004 -0.00005 2.04477 R19 2.75129 0.00006 -0.00066 0.00005 -0.00061 2.75068 R20 3.21376 0.00036 -0.00031 0.00253 0.00222 3.21598 A1 2.02686 0.00000 0.00026 -0.00031 -0.00006 2.02681 A2 2.07080 0.00001 -0.00041 -0.00001 -0.00043 2.07038 A3 2.18548 0.00000 0.00016 0.00035 0.00051 2.18599 A4 1.92107 0.00001 0.00072 0.00016 0.00088 1.92194 A5 1.98708 0.00008 0.00077 0.00086 0.00162 1.98870 A6 1.83223 -0.00006 -0.00120 -0.00078 -0.00198 1.83025 A7 1.97055 0.00005 0.00067 0.00071 0.00140 1.97195 A8 1.81493 0.00001 -0.00013 0.00045 0.00033 1.81526 A9 1.92505 -0.00011 -0.00110 -0.00159 -0.00270 1.92235 A10 1.96079 -0.00001 0.00009 0.00014 0.00023 1.96103 A11 2.13975 0.00000 -0.00023 -0.00013 -0.00036 2.13940 A12 2.18256 0.00001 0.00015 0.00001 0.00016 2.18271 A13 1.96126 0.00002 0.00002 0.00007 0.00010 1.96136 A14 2.19165 0.00001 0.00011 -0.00002 0.00009 2.19174 A15 2.13027 -0.00003 -0.00014 -0.00005 -0.00019 2.13008 A16 1.89800 -0.00006 0.00062 0.00018 0.00080 1.89880 A17 1.99590 0.00002 0.00024 -0.00012 0.00012 1.99602 A18 1.89233 0.00002 -0.00053 -0.00025 -0.00077 1.89155 A19 2.00242 0.00002 -0.00047 -0.00015 -0.00062 2.00181 A20 1.86080 0.00014 0.00004 0.00120 0.00125 1.86204 A21 1.80458 -0.00013 0.00002 -0.00083 -0.00081 1.80377 A22 2.00580 0.00008 0.00000 0.00034 0.00034 2.00614 A23 2.19911 -0.00001 0.00111 0.00018 0.00129 2.20040 A24 2.07788 -0.00007 -0.00114 -0.00047 -0.00161 2.07628 A25 2.15400 0.00001 0.00010 -0.00005 0.00006 2.15406 A26 2.15761 -0.00002 0.00004 -0.00008 -0.00004 2.15757 A27 1.97144 0.00001 -0.00016 0.00015 0.00000 1.97144 A28 2.15656 0.00000 0.00000 -0.00003 -0.00003 2.15653 A29 2.15358 -0.00001 0.00004 -0.00004 0.00000 2.15358 A30 1.97299 0.00000 -0.00003 0.00005 0.00001 1.97301 A31 1.86878 -0.00007 -0.00049 0.00016 -0.00032 1.86846 A32 1.69064 0.00000 -0.00009 0.00077 0.00067 1.69131 A33 1.94371 0.00001 0.00169 -0.00163 0.00006 1.94377 A34 2.03674 -0.00014 0.00006 -0.00158 -0.00153 2.03521 D1 -0.88424 0.00000 0.00098 -0.00182 -0.00084 -0.88508 D2 -3.11686 -0.00015 -0.00120 -0.00361 -0.00481 -3.12167 D3 1.05928 -0.00001 0.00054 -0.00162 -0.00108 1.05820 D4 2.24812 0.00004 0.00116 0.00157 0.00274 2.25086 D5 0.01549 -0.00011 -0.00101 -0.00022 -0.00123 0.01426 D6 -2.09155 0.00002 0.00073 0.00178 0.00250 -2.08905 D7 -0.04005 -0.00002 -0.00015 0.00292 0.00276 -0.03729 D8 3.13188 -0.00005 0.00100 0.00090 0.00190 3.13378 D9 3.11146 -0.00006 -0.00035 -0.00072 -0.00108 3.11038 D10 0.00021 -0.00009 0.00081 -0.00274 -0.00194 -0.00173 D11 0.87707 -0.00009 -0.00108 -0.00068 -0.00176 0.87531 D12 -2.27771 -0.00003 0.00025 0.00088 0.00113 -2.27658 D13 3.11878 0.00007 0.00112 0.00118 0.00229 3.12107 D14 -0.03600 0.00013 0.00246 0.00274 0.00518 -0.03082 D15 -1.07769 -0.00003 0.00006 -0.00008 -0.00002 -1.07771 D16 2.05072 0.00003 0.00139 0.00147 0.00287 2.05358 D17 -2.93627 0.00000 -0.00287 -0.00132 -0.00419 -2.94046 D18 -0.93108 -0.00001 -0.00121 -0.00274 -0.00395 -0.93503 D19 -0.91796 0.00000 -0.00262 -0.00127 -0.00388 -0.92184 D20 1.08723 -0.00002 -0.00096 -0.00268 -0.00364 1.08359 D21 1.19942 0.00000 -0.00242 -0.00099 -0.00343 1.19599 D22 -3.07858 -0.00001 -0.00076 -0.00240 -0.00319 -3.08176 D23 -0.00334 0.00006 0.00031 0.00150 0.00181 -0.00153 D24 3.13405 0.00007 0.00038 0.00099 0.00137 3.13542 D25 -3.13135 0.00000 -0.00105 -0.00010 -0.00116 -3.13252 D26 0.00604 0.00001 -0.00099 -0.00061 -0.00160 0.00443 D27 -3.11715 -0.00008 -0.00116 -0.00237 -0.00353 -3.12067 D28 0.00503 -0.00004 -0.00173 -0.00077 -0.00250 0.00254 D29 0.00954 -0.00002 0.00035 -0.00061 -0.00026 0.00928 D30 3.13172 0.00002 -0.00022 0.00100 0.00077 3.13249 D31 -0.87744 -0.00002 0.00047 -0.00031 0.00016 -0.87728 D32 -3.14091 -0.00001 0.00038 -0.00018 0.00020 -3.14071 D33 1.13934 0.00013 0.00057 0.00107 0.00164 1.14098 D34 2.26819 -0.00004 0.00041 0.00017 0.00058 2.26877 D35 0.00472 -0.00003 0.00032 0.00031 0.00062 0.00534 D36 -1.99822 0.00011 0.00051 0.00156 0.00206 -1.99616 D37 -3.13002 0.00001 -0.00070 0.00135 0.00065 -3.12937 D38 -0.00090 -0.00002 0.00010 -0.00089 -0.00079 -0.00169 D39 0.00699 0.00003 -0.00063 0.00080 0.00017 0.00716 D40 3.13611 0.00000 0.00017 -0.00144 -0.00127 3.13484 D41 0.93103 -0.00003 -0.00058 -0.00231 -0.00289 0.92814 D42 -2.23864 -0.00001 -0.00162 -0.00042 -0.00204 -2.24068 D43 -3.09229 -0.00004 -0.00010 -0.00242 -0.00252 -3.09481 D44 0.02123 -0.00001 -0.00114 -0.00054 -0.00168 0.01955 D45 -1.10603 -0.00010 -0.00030 -0.00275 -0.00305 -1.10908 D46 2.00749 -0.00008 -0.00134 -0.00086 -0.00220 2.00528 D47 -0.98943 -0.00010 -0.00155 -0.00392 -0.00546 -0.99489 D48 1.05140 -0.00008 -0.00106 -0.00319 -0.00426 1.04714 D49 -3.11431 -0.00006 -0.00157 -0.00321 -0.00479 -3.11910 D50 -0.07335 0.00013 0.00163 0.00449 0.00610 -0.06725 D51 1.87069 0.00005 0.00152 0.00457 0.00608 1.87678 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.011408 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-4.711706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239299 -1.254360 1.505657 2 6 0 -0.545523 0.165575 1.160615 3 6 0 0.682581 0.839626 0.597084 4 6 0 1.313317 0.047840 -0.488162 5 6 0 0.566967 -1.254270 -0.766632 6 6 0 0.350309 -1.982539 0.544042 7 1 0 1.985999 2.524873 0.631849 8 1 0 -0.497460 -1.615569 2.493729 9 1 0 -1.011549 0.736366 1.983450 10 6 0 1.120071 2.021632 1.037852 11 6 0 2.403305 0.398523 -1.171369 12 1 0 1.011122 -1.872537 -1.571884 13 1 0 0.646925 -3.017405 0.622190 14 1 0 2.829486 -0.199507 -1.964718 15 1 0 0.637634 2.582160 1.824694 16 1 0 2.945462 1.318457 -0.996401 17 16 0 -1.719839 0.063637 -0.302156 18 8 0 -1.833192 1.406211 -0.852982 19 8 0 -0.742117 -0.927629 -1.280758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492998 0.000000 3 C 2.461737 1.510017 0.000000 4 C 2.842826 2.487491 1.484087 0.000000 5 C 2.411091 2.639673 2.501497 1.526458 0.000000 6 C 1.342604 2.407710 2.842153 2.472907 1.514985 7 H 4.471923 3.500639 2.130765 2.800467 4.272156 8 H 1.083238 2.225304 3.319298 3.864908 3.448694 9 H 2.188070 1.104555 2.191517 3.462360 3.743968 10 C 3.577548 2.496842 1.335219 2.502382 3.780690 11 C 4.108753 3.766696 2.506569 1.333350 2.503533 12 H 3.378899 3.747479 3.488294 2.225674 1.108134 13 H 2.161998 3.441395 3.857278 3.327565 2.245855 14 H 4.751175 4.614290 3.500261 2.130766 2.768922 15 H 3.948378 2.771415 2.132011 3.496946 4.630136 16 H 4.798165 4.262491 2.808755 2.129946 3.511261 17 S 2.682778 1.878591 2.680002 3.038895 2.679943 18 O 3.896448 2.692924 2.958517 3.446562 3.584185 19 O 2.850208 2.682171 2.946056 2.409265 1.443856 6 7 8 9 10 6 C 0.000000 7 H 4.795826 0.000000 8 H 2.157466 5.174690 0.000000 9 H 3.364372 3.743109 2.460949 0.000000 10 C 4.107282 1.080704 4.238539 2.662680 0.000000 11 C 3.581464 2.819060 5.089592 4.661357 3.026851 12 H 2.219441 5.014383 4.344083 4.851595 4.689045 13 H 1.079369 5.701759 2.603348 4.323698 5.078242 14 H 3.952138 3.856925 5.740344 5.587256 4.107430 15 H 4.749642 1.801179 4.399656 2.480315 1.079842 16 H 4.472623 2.242144 5.713425 4.987612 2.822179 17 S 3.031236 4.545688 3.482946 2.485605 3.700601 18 O 4.266495 4.247628 4.702744 3.028058 3.560303 19 O 2.374052 4.797963 3.844459 3.673762 4.188297 11 12 13 14 15 11 C 0.000000 12 H 2.693752 0.000000 13 H 4.239138 2.501464 0.000000 14 H 1.081052 2.501959 4.404114 0.000000 15 H 4.106368 5.614318 5.727236 5.186668 0.000000 16 H 1.082047 3.775618 5.167476 1.804245 3.857667 17 S 4.227055 3.580381 3.993595 4.850744 4.052669 18 O 4.366316 4.399675 5.281619 5.055181 3.828549 19 O 3.415308 2.012823 3.149256 3.708681 4.885301 16 17 18 19 16 H 0.000000 17 S 4.880736 0.000000 18 O 4.781611 1.455598 0.000000 19 O 4.327124 1.701825 2.611560 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 0.354079 0.985548 1.703940 2 6 0 0.458060 -0.402509 1.164005 3 6 0 -0.854611 -0.818468 0.544310 4 6 0 -1.374296 0.192924 -0.409381 5 6 0 -0.455379 1.406022 -0.527951 6 6 0 -0.133129 1.912028 0.863198 7 1 0 -2.379665 -2.297796 0.383187 8 1 0 0.664784 1.169738 2.725185 9 1 0 0.844117 -1.138690 1.891356 10 6 0 -1.450175 -1.978244 0.832469 11 6 0 -2.505781 0.091598 -1.107448 12 1 0 -0.813086 2.183384 -1.232021 13 1 0 -0.282475 2.957377 1.086752 14 1 0 -2.848447 0.845015 -1.802873 15 1 0 -1.046615 -2.701698 1.525153 16 1 0 -3.169816 -0.760440 -1.044892 17 16 0 1.628021 -0.264080 -0.299257 18 8 0 1.550777 -1.521707 -1.028073 19 8 0 0.793006 0.976081 -1.112252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3562971 1.1207861 0.9701416 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 352.8542024789 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001259 0.000169 -0.000224 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) = -0.323570487556E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9991 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 -0.000087797 -0.000058036 0.000114633 2 6 0.000227337 -0.000056402 0.000159160 3 6 -0.000110840 -0.000003789 0.000132325 4 6 0.000116119 0.000009813 -0.000153876 5 6 -0.000089108 -0.000215135 0.000423239 6 6 0.000056192 0.000178378 -0.000263784 7 1 -0.000007585 0.000003221 -0.000006372 8 1 0.000076600 -0.000015915 -0.000088467 9 1 -0.000070857 -0.000004457 -0.000067510 10 6 0.000116153 0.000095453 0.000006705 11 6 0.000010350 0.000017876 -0.000020121 12 1 0.000067430 -0.000033680 -0.000086752 13 1 -0.000001285 0.000005948 0.000125905 14 1 0.000007631 -0.000010347 0.000006914 15 1 -0.000026700 0.000013167 0.000004580 16 1 0.000009655 -0.000010508 0.000018173 17 16 -0.000152680 -0.000285140 0.000123361 18 8 -0.000005231 0.000243232 -0.000137507 19 8 -0.000135383 0.000126320 -0.000290605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423239 RMS 0.000125931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276789 RMS 0.000059227 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -5.38D-06 DEPred=-4.71D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 2.5295D+00 6.3457D-02 Trust test= 1.14D+00 RLast= 2.12D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00727 0.00822 0.01084 0.01177 0.01689 Eigenvalues --- 0.02020 0.02419 0.02802 0.02876 0.02909 Eigenvalues --- 0.03003 0.03263 0.04038 0.05467 0.06213 Eigenvalues --- 0.07644 0.08572 0.10660 0.11199 0.11823 Eigenvalues --- 0.12884 0.15636 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16176 0.17819 0.19181 0.21298 Eigenvalues --- 0.21581 0.24902 0.25114 0.25619 0.26517 Eigenvalues --- 0.27229 0.27799 0.28217 0.31631 0.34531 Eigenvalues --- 0.35165 0.35816 0.35928 0.36016 0.36201 Eigenvalues --- 0.39638 0.46906 0.57873 0.60440 0.65916 Eigenvalues --- 0.70488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.91785641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11148 0.00031 -0.16200 0.02254 0.02766 Iteration 1 RMS(Cart)= 0.00111435 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82136 -0.00001 -0.00023 0.00007 -0.00016 2.82119 R2 2.53715 -0.00003 -0.00004 -0.00006 -0.00010 2.53706 R3 2.04702 -0.00009 0.00005 -0.00025 -0.00020 2.04683 R4 2.85352 0.00003 -0.00030 0.00024 -0.00006 2.85346 R5 2.08731 -0.00002 0.00002 -0.00011 -0.00009 2.08721 R6 3.55002 0.00017 0.00131 -0.00029 0.00102 3.55104 R7 2.80452 0.00012 0.00003 0.00035 0.00038 2.80490 R8 2.52320 0.00013 -0.00005 0.00023 0.00019 2.52338 R9 2.88459 0.00008 -0.00015 0.00052 0.00037 2.88496 R10 2.51967 0.00002 -0.00009 0.00015 0.00006 2.51973 R11 2.86291 -0.00016 -0.00018 -0.00038 -0.00056 2.86234 R12 2.09407 0.00011 0.00024 0.00033 0.00057 2.09464 R13 2.72849 0.00024 0.00010 0.00056 0.00067 2.72916 R14 2.03971 0.00000 0.00007 0.00006 0.00013 2.03985 R15 2.04223 0.00000 -0.00004 0.00002 -0.00002 2.04221 R16 2.04060 0.00002 -0.00002 0.00006 0.00004 2.04065 R17 2.04289 0.00000 -0.00002 0.00003 0.00001 2.04290 R18 2.04477 0.00000 -0.00003 0.00002 -0.00001 2.04476 R19 2.75068 0.00028 0.00003 0.00033 0.00035 2.75103 R20 3.21598 0.00005 -0.00016 0.00095 0.00080 3.21678 A1 2.02681 -0.00002 -0.00012 -0.00023 -0.00035 2.02646 A2 2.07038 0.00008 0.00004 0.00043 0.00046 2.07084 A3 2.18599 -0.00005 0.00007 -0.00020 -0.00013 2.18586 A4 1.92194 -0.00001 0.00020 0.00007 0.00027 1.92221 A5 1.98870 0.00003 0.00064 -0.00014 0.00050 1.98920 A6 1.83025 0.00000 -0.00026 -0.00020 -0.00045 1.82980 A7 1.97195 0.00000 0.00061 -0.00009 0.00053 1.97248 A8 1.81526 0.00003 -0.00022 0.00061 0.00039 1.81565 A9 1.92235 -0.00005 -0.00116 -0.00020 -0.00135 1.92100 A10 1.96103 -0.00003 0.00003 -0.00016 -0.00013 1.96090 A11 2.13940 0.00007 -0.00002 0.00028 0.00026 2.13965 A12 2.18271 -0.00005 0.00000 -0.00013 -0.00012 2.18259 A13 1.96136 -0.00002 -0.00003 -0.00013 -0.00016 1.96119 A14 2.19174 0.00001 0.00009 -0.00002 0.00007 2.19181 A15 2.13008 0.00001 -0.00006 0.00015 0.00009 2.13017 A16 1.89880 -0.00003 -0.00003 -0.00008 -0.00011 1.89869 A17 1.99602 -0.00004 0.00003 -0.00052 -0.00048 1.99554 A18 1.89155 0.00002 0.00005 -0.00025 -0.00020 1.89135 A19 2.00181 0.00003 -0.00003 -0.00010 -0.00013 2.00168 A20 1.86204 0.00006 0.00044 0.00073 0.00117 1.86321 A21 1.80377 -0.00002 -0.00044 0.00032 -0.00012 1.80365 A22 2.00614 0.00008 0.00013 0.00027 0.00041 2.00655 A23 2.20040 -0.00016 0.00015 -0.00088 -0.00073 2.19968 A24 2.07628 0.00008 -0.00028 0.00062 0.00034 2.07662 A25 2.15406 0.00001 0.00002 0.00002 0.00004 2.15409 A26 2.15757 -0.00001 -0.00007 -0.00002 -0.00009 2.15748 A27 1.97144 0.00001 0.00004 0.00000 0.00004 1.97148 A28 2.15653 0.00000 -0.00002 0.00001 -0.00001 2.15652 A29 2.15358 0.00000 -0.00003 0.00001 -0.00002 2.15356 A30 1.97301 0.00000 0.00005 -0.00001 0.00003 1.97304 A31 1.86846 -0.00001 -0.00050 0.00038 -0.00011 1.86835 A32 1.69131 0.00003 0.00019 0.00023 0.00043 1.69174 A33 1.94377 -0.00003 0.00009 -0.00085 -0.00076 1.94301 A34 2.03521 -0.00008 -0.00041 -0.00060 -0.00100 2.03421 D1 -0.88508 -0.00002 0.00021 -0.00069 -0.00048 -0.88556 D2 -3.12167 -0.00004 -0.00132 -0.00051 -0.00183 -3.12351 D3 1.05820 0.00001 -0.00009 -0.00005 -0.00014 1.05806 D4 2.25086 -0.00003 -0.00106 -0.00097 -0.00203 2.24883 D5 0.01426 -0.00005 -0.00259 -0.00079 -0.00338 0.01088 D6 -2.08905 0.00000 -0.00136 -0.00034 -0.00169 -2.09075 D7 -0.03729 -0.00002 -0.00018 0.00075 0.00057 -0.03672 D8 3.13378 -0.00003 -0.00083 0.00029 -0.00054 3.13324 D9 3.11038 -0.00001 0.00118 0.00105 0.00223 3.11262 D10 -0.00173 -0.00002 0.00053 0.00059 0.00112 -0.00061 D11 0.87531 -0.00001 -0.00016 -0.00025 -0.00041 0.87490 D12 -2.27658 -0.00001 0.00029 -0.00038 -0.00009 -2.27667 D13 3.12107 0.00002 0.00137 -0.00045 0.00091 3.12199 D14 -0.03082 0.00003 0.00183 -0.00059 0.00124 -0.02958 D15 -1.07771 -0.00002 0.00016 -0.00035 -0.00020 -1.07791 D16 2.05358 -0.00002 0.00061 -0.00049 0.00012 2.05371 D17 -2.94046 0.00003 -0.00029 -0.00077 -0.00106 -2.94152 D18 -0.93503 0.00001 -0.00024 -0.00149 -0.00174 -0.93677 D19 -0.92184 0.00003 -0.00027 -0.00052 -0.00078 -0.92262 D20 1.08359 0.00001 -0.00022 -0.00124 -0.00146 1.08213 D21 1.19599 0.00002 -0.00025 -0.00037 -0.00063 1.19536 D22 -3.08176 0.00000 -0.00021 -0.00109 -0.00131 -3.08307 D23 -0.00153 0.00001 0.00015 0.00071 0.00086 -0.00067 D24 3.13542 0.00003 0.00079 0.00089 0.00169 3.13711 D25 -3.13252 0.00001 -0.00032 0.00084 0.00052 -3.13199 D26 0.00443 0.00003 0.00032 0.00103 0.00135 0.00579 D27 -3.12067 0.00001 -0.00054 0.00028 -0.00026 -3.12094 D28 0.00254 -0.00002 -0.00096 0.00010 -0.00086 0.00168 D29 0.00928 0.00001 -0.00003 0.00013 0.00010 0.00938 D30 3.13249 -0.00001 -0.00045 -0.00005 -0.00050 3.13200 D31 -0.87728 -0.00001 0.00002 -0.00046 -0.00045 -0.87772 D32 -3.14071 0.00001 0.00005 0.00016 0.00021 -3.14049 D33 1.14098 0.00005 0.00055 0.00022 0.00077 1.14175 D34 2.26877 -0.00003 -0.00060 -0.00064 -0.00124 2.26753 D35 0.00534 -0.00001 -0.00056 -0.00002 -0.00058 0.00476 D36 -1.99616 0.00003 -0.00007 0.00004 -0.00003 -1.99619 D37 -3.12937 -0.00002 -0.00008 -0.00072 -0.00081 -3.13018 D38 -0.00169 0.00001 -0.00035 0.00034 -0.00001 -0.00169 D39 0.00716 0.00000 0.00062 -0.00052 0.00010 0.00726 D40 3.13484 0.00003 0.00035 0.00055 0.00090 3.13574 D41 0.92814 0.00004 0.00004 -0.00027 -0.00023 0.92790 D42 -2.24068 0.00004 0.00066 0.00012 0.00078 -2.23991 D43 -3.09481 -0.00002 0.00004 -0.00113 -0.00109 -3.09590 D44 0.01955 -0.00002 0.00065 -0.00074 -0.00009 0.01947 D45 -1.10908 0.00001 -0.00024 -0.00033 -0.00057 -1.10965 D46 2.00528 0.00001 0.00038 0.00007 0.00044 2.00573 D47 -0.99489 -0.00007 -0.00055 -0.00216 -0.00270 -0.99760 D48 1.04714 -0.00007 -0.00033 -0.00199 -0.00232 1.04482 D49 -3.11910 -0.00002 -0.00038 -0.00161 -0.00198 -3.12109 D50 -0.06725 0.00005 0.00043 0.00239 0.00281 -0.06444 D51 1.87678 0.00005 -0.00001 0.00268 0.00267 1.87945 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004813 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-1.249277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238971 -1.254388 1.505642 2 6 0 -0.545247 0.165507 1.160856 3 6 0 0.682477 0.839924 0.597017 4 6 0 1.313277 0.047966 -0.488345 5 6 0 0.566295 -1.253969 -0.767015 6 6 0 0.349804 -1.982239 0.543341 7 1 0 1.985920 2.525285 0.631367 8 1 0 -0.494913 -1.615583 2.494181 9 1 0 -1.012267 0.736265 1.983084 10 6 0 1.120089 2.022072 1.037578 11 6 0 2.404070 0.397886 -1.170723 12 1 0 1.010923 -1.872303 -1.572373 13 1 0 0.646650 -3.017089 0.621813 14 1 0 2.830571 -0.200567 -1.963588 15 1 0 0.637434 2.582893 1.824108 16 1 0 2.947007 1.317206 -0.994993 17 16 0 -1.720750 0.062860 -0.301603 18 8 0 -1.835727 1.405738 -0.851844 19 8 0 -0.742443 -0.926377 -1.282403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492911 0.000000 3 C 2.461871 1.509987 0.000000 4 C 2.842813 2.487528 1.484290 0.000000 5 C 2.411104 2.639532 2.501693 1.526655 0.000000 6 C 1.342552 2.407334 2.842210 2.472729 1.514687 7 H 4.472183 3.500817 2.130865 2.800591 4.272419 8 H 1.083133 2.225437 3.318884 3.864247 3.448525 9 H 2.188295 1.104505 2.191822 3.462639 3.743786 10 C 3.577893 2.497073 1.335317 2.502570 3.780964 11 C 4.108358 3.766793 2.506827 1.333384 2.503801 12 H 3.379087 3.747650 3.488597 2.225752 1.108437 13 H 2.161618 3.440945 3.857259 3.327372 2.245861 14 H 4.750599 4.614360 3.500519 2.130797 2.769186 15 H 3.948953 2.771713 2.132070 3.497149 4.630387 16 H 4.797575 4.262621 2.808984 2.129961 3.511510 17 S 2.682711 1.879130 2.680829 3.039805 2.679780 18 O 3.896619 2.693413 2.959848 3.448464 3.584822 19 O 2.852064 2.683396 2.946598 2.409535 1.444208 6 7 8 9 10 6 C 0.000000 7 H 4.796081 0.000000 8 H 2.157258 5.174108 0.000000 9 H 3.364277 3.743909 2.461720 0.000000 10 C 4.107568 1.080691 4.238214 2.663498 0.000000 11 C 3.580924 2.819256 5.088190 4.661797 3.027074 12 H 2.219326 5.014566 4.343997 4.851722 4.689341 13 H 1.079440 5.701898 2.602527 4.323509 5.078400 14 H 3.951361 3.857136 5.738713 5.587601 4.107660 15 H 4.750108 1.801212 4.399819 2.481294 1.079864 16 H 4.471943 2.242363 5.711602 4.988215 2.822377 17 S 3.030437 4.546798 3.483712 2.484998 3.701660 18 O 4.266319 4.249504 4.703409 3.027062 3.561830 19 O 2.375118 4.797963 3.846929 3.674315 4.188639 11 12 13 14 15 11 C 0.000000 12 H 2.693685 0.000000 13 H 4.238368 2.501536 0.000000 14 H 1.081057 2.501774 4.403023 0.000000 15 H 4.106613 5.614655 5.727599 5.186920 0.000000 16 H 1.082040 3.775547 5.166412 1.804263 3.857904 17 S 4.228682 3.580748 3.992914 4.852434 4.053424 18 O 4.369591 4.400925 5.281597 5.058709 3.829222 19 O 3.415654 2.013244 3.150666 3.709077 4.885637 16 17 18 19 16 H 0.000000 17 S 4.882841 0.000000 18 O 4.785695 1.455785 0.000000 19 O 4.327622 1.702247 2.611401 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 0.352184 0.984190 1.705020 2 6 0 0.457400 -0.403247 1.163972 3 6 0 -0.854471 -0.819921 0.543135 4 6 0 -1.374685 0.192240 -0.409767 5 6 0 -0.456034 1.405907 -0.527100 6 6 0 -0.134704 1.910815 0.864335 7 1 0 -2.378428 -2.300266 0.379678 8 1 0 0.660278 1.167805 2.727048 9 1 0 0.844789 -1.139895 1.890065 10 6 0 -1.449396 -1.980522 0.829741 11 6 0 -2.506592 0.091526 -1.107302 12 1 0 -0.814584 2.183858 -1.230569 13 1 0 -0.285114 2.955799 1.089227 14 1 0 -2.849883 0.845782 -1.801516 15 1 0 -1.045314 -2.704649 1.521451 16 1 0 -3.170698 -0.760462 -1.044930 17 16 0 1.628930 -0.261986 -0.298454 18 8 0 1.554385 -1.519534 -1.028060 19 8 0 0.792348 0.976768 -1.112864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565310 1.1201438 0.9697172 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 352.8266629673 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000422 0.000215 -0.000419 Ang= -0.07 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) = -0.323584486541E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9991 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 0.000004581 0.000052418 0.000130557 2 6 0.000030498 -0.000008819 -0.000008854 3 6 -0.000037544 0.000002956 0.000081666 4 6 0.000055046 -0.000000989 -0.000059975 5 6 -0.000092817 -0.000089875 0.000070521 6 6 0.000053806 0.000038462 -0.000210918 7 1 -0.000007620 -0.000004311 -0.000006988 8 1 -0.000008427 -0.000024724 -0.000055533 9 1 -0.000000938 0.000004515 -0.000013748 10 6 0.000012242 -0.000014892 -0.000053657 11 6 -0.000034274 -0.000028997 0.000049637 12 1 -0.000020264 0.000040978 -0.000001147 13 1 -0.000003622 0.000007571 0.000071784 14 1 -0.000009762 0.000004525 -0.000004093 15 1 -0.000008518 -0.000005206 0.000010350 16 1 -0.000005710 0.000000212 0.000001738 17 16 0.000025250 -0.000147970 0.000033962 18 8 -0.000004092 0.000088059 -0.000063827 19 8 0.000052166 0.000086086 0.000028523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210918 RMS 0.000054955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105678 RMS 0.000025452 Search for a local minimum. Step number 14 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 6 7 8 9 10 11 12 13 14 DE= -1.40D-06 DEPred=-1.25D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-03 DXNew= 2.5295D+00 2.9452D-02 Trust test= 1.12D+00 RLast= 9.82D-03 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00722 0.00839 0.01088 0.01198 0.01698 Eigenvalues --- 0.01954 0.02414 0.02817 0.02883 0.02919 Eigenvalues --- 0.03014 0.03195 0.03948 0.05541 0.06199 Eigenvalues --- 0.07543 0.08524 0.10823 0.11152 0.11583 Eigenvalues --- 0.12932 0.14935 0.15962 0.16001 0.16002 Eigenvalues --- 0.16006 0.16042 0.17712 0.18962 0.21229 Eigenvalues --- 0.21674 0.24767 0.25039 0.26046 0.26682 Eigenvalues --- 0.27245 0.27870 0.28904 0.31438 0.34421 Eigenvalues --- 0.35186 0.35817 0.35932 0.36011 0.36234 Eigenvalues --- 0.41579 0.46387 0.58058 0.61903 0.66402 Eigenvalues --- 0.68960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.50285088D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07250 0.00383 -0.12692 0.02702 0.02357 Iteration 1 RMS(Cart)= 0.00067593 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82119 -0.00002 -0.00007 0.00000 -0.00007 2.82112 R2 2.53706 0.00005 0.00004 0.00009 0.00013 2.53718 R3 2.04683 -0.00004 -0.00006 -0.00007 -0.00014 2.04669 R4 2.85346 -0.00004 -0.00006 -0.00008 -0.00014 2.85332 R5 2.08721 -0.00001 -0.00004 0.00005 0.00000 2.08721 R6 3.55104 0.00001 0.00018 -0.00001 0.00017 3.55121 R7 2.80490 0.00001 0.00010 -0.00002 0.00009 2.80499 R8 2.52338 -0.00004 -0.00003 -0.00001 -0.00004 2.52334 R9 2.88496 -0.00003 0.00004 -0.00010 -0.00006 2.88490 R10 2.51973 -0.00007 0.00000 -0.00012 -0.00013 2.51960 R11 2.86234 -0.00009 -0.00012 -0.00022 -0.00034 2.86200 R12 2.09464 -0.00003 0.00011 -0.00010 0.00000 2.09465 R13 2.72916 -0.00006 -0.00003 -0.00018 -0.00021 2.72895 R14 2.03985 0.00000 0.00002 0.00001 0.00004 2.03988 R15 2.04221 -0.00001 -0.00002 0.00000 -0.00002 2.04219 R16 2.04065 0.00001 0.00001 0.00002 0.00003 2.04068 R17 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R18 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 R19 2.75103 0.00011 0.00017 0.00007 0.00023 2.75127 R20 3.21678 -0.00005 0.00005 0.00006 0.00012 3.21690 A1 2.02646 -0.00002 -0.00008 -0.00005 -0.00013 2.02633 A2 2.07084 0.00004 0.00012 0.00019 0.00032 2.07116 A3 2.18586 -0.00002 -0.00004 -0.00014 -0.00018 2.18568 A4 1.92221 0.00000 -0.00006 0.00009 0.00003 1.92224 A5 1.98920 0.00001 0.00019 0.00006 0.00025 1.98945 A6 1.82980 0.00000 0.00016 -0.00020 -0.00004 1.82977 A7 1.97248 0.00000 0.00021 -0.00007 0.00014 1.97262 A8 1.81565 -0.00001 -0.00009 0.00003 -0.00005 1.81559 A9 1.92100 0.00000 -0.00046 0.00007 -0.00039 1.92061 A10 1.96090 0.00000 -0.00003 0.00004 0.00001 1.96091 A11 2.13965 0.00004 0.00007 0.00009 0.00016 2.13981 A12 2.18259 -0.00004 -0.00004 -0.00014 -0.00018 2.18241 A13 1.96119 0.00000 -0.00004 0.00002 -0.00002 1.96117 A14 2.19181 -0.00001 0.00001 -0.00002 0.00000 2.19181 A15 2.13017 0.00000 0.00002 0.00000 0.00003 2.13020 A16 1.89869 -0.00001 -0.00017 -0.00005 -0.00022 1.89847 A17 1.99554 -0.00001 0.00001 -0.00018 -0.00017 1.99537 A18 1.89135 -0.00001 0.00017 -0.00023 -0.00006 1.89129 A19 2.00168 0.00002 0.00007 0.00020 0.00027 2.00195 A20 1.86321 0.00002 0.00020 0.00025 0.00045 1.86366 A21 1.80365 -0.00001 -0.00025 0.00002 -0.00023 1.80342 A22 2.00655 0.00002 0.00007 0.00007 0.00015 2.00670 A23 2.19968 -0.00008 -0.00019 -0.00039 -0.00058 2.19909 A24 2.07662 0.00006 0.00013 0.00032 0.00045 2.07707 A25 2.15409 0.00000 0.00000 0.00000 -0.00001 2.15409 A26 2.15748 -0.00001 -0.00004 -0.00004 -0.00008 2.15740 A27 1.97148 0.00001 0.00004 0.00004 0.00008 1.97156 A28 2.15652 0.00000 0.00000 -0.00001 -0.00001 2.15651 A29 2.15356 0.00000 -0.00002 -0.00002 -0.00003 2.15353 A30 1.97304 0.00001 0.00002 0.00003 0.00004 1.97308 A31 1.86835 0.00001 -0.00014 0.00014 0.00000 1.86835 A32 1.69174 0.00000 0.00009 -0.00003 0.00007 1.69180 A33 1.94301 -0.00002 -0.00038 -0.00007 -0.00046 1.94255 A34 2.03421 0.00002 -0.00019 0.00009 -0.00009 2.03412 D1 -0.88556 -0.00001 -0.00028 0.00014 -0.00014 -0.88570 D2 -3.12351 -0.00001 -0.00068 0.00011 -0.00057 -3.12407 D3 1.05806 -0.00002 -0.00033 0.00012 -0.00021 1.05785 D4 2.24883 0.00001 0.00007 0.00052 0.00059 2.24941 D5 0.01088 0.00001 -0.00032 0.00049 0.00016 0.01104 D6 -2.09075 0.00000 0.00002 0.00050 0.00052 -2.09022 D7 -0.03672 0.00000 0.00022 0.00002 0.00024 -0.03648 D8 3.13324 0.00000 -0.00044 0.00012 -0.00032 3.13291 D9 3.11262 -0.00002 -0.00016 -0.00039 -0.00055 3.11207 D10 -0.00061 -0.00002 -0.00082 -0.00029 -0.00111 -0.00172 D11 0.87490 0.00000 -0.00004 -0.00039 -0.00043 0.87447 D12 -2.27667 -0.00001 0.00016 -0.00103 -0.00087 -2.27754 D13 3.12199 0.00001 0.00034 -0.00029 0.00005 3.12204 D14 -0.02958 0.00000 0.00054 -0.00093 -0.00039 -0.02997 D15 -1.07791 0.00001 -0.00015 -0.00022 -0.00037 -1.07828 D16 2.05371 0.00000 0.00005 -0.00086 -0.00081 2.05289 D17 -2.94152 0.00002 0.00051 -0.00052 -0.00001 -2.94153 D18 -0.93677 0.00000 0.00009 -0.00057 -0.00048 -0.93725 D19 -0.92262 0.00001 0.00047 -0.00048 -0.00001 -0.92263 D20 1.08213 -0.00001 0.00005 -0.00053 -0.00048 1.08165 D21 1.19536 0.00001 0.00044 -0.00051 -0.00007 1.19529 D22 -3.08307 -0.00001 0.00002 -0.00056 -0.00054 -3.08361 D23 -0.00067 0.00001 0.00032 0.00044 0.00076 0.00009 D24 3.13711 0.00000 0.00056 0.00047 0.00103 3.13814 D25 -3.13199 0.00002 0.00011 0.00110 0.00120 -3.13079 D26 0.00579 0.00001 0.00035 0.00113 0.00148 0.00727 D27 -3.12094 0.00001 -0.00027 0.00069 0.00042 -3.12052 D28 0.00168 0.00001 -0.00018 0.00035 0.00017 0.00185 D29 0.00938 0.00000 -0.00004 -0.00003 -0.00007 0.00931 D30 3.13200 0.00000 0.00005 -0.00037 -0.00032 3.13167 D31 -0.87772 -0.00001 -0.00030 -0.00028 -0.00058 -0.87830 D32 -3.14049 -0.00002 -0.00025 -0.00036 -0.00062 -3.14111 D33 1.14175 0.00000 -0.00006 -0.00014 -0.00019 1.14155 D34 2.26753 -0.00001 -0.00054 -0.00031 -0.00084 2.26668 D35 0.00476 -0.00002 -0.00049 -0.00039 -0.00088 0.00388 D36 -1.99619 0.00001 -0.00030 -0.00016 -0.00046 -1.99664 D37 -3.13018 0.00001 0.00010 0.00006 0.00015 -3.13002 D38 -0.00169 0.00000 -0.00007 -0.00004 -0.00011 -0.00180 D39 0.00726 0.00001 0.00037 0.00008 0.00045 0.00771 D40 3.13574 -0.00001 0.00020 -0.00001 0.00019 3.13593 D41 0.92790 0.00001 0.00002 0.00001 0.00004 0.92794 D42 -2.23991 0.00000 0.00063 -0.00009 0.00054 -2.23937 D43 -3.09590 0.00000 -0.00005 -0.00012 -0.00017 -3.09607 D44 0.01947 0.00000 0.00056 -0.00022 0.00033 0.01980 D45 -1.10965 0.00002 -0.00020 0.00017 -0.00002 -1.10967 D46 2.00573 0.00001 0.00041 0.00007 0.00048 2.00620 D47 -0.99760 -0.00001 -0.00005 -0.00074 -0.00079 -0.99838 D48 1.04482 -0.00002 -0.00005 -0.00079 -0.00084 1.04398 D49 -3.12109 0.00001 -0.00001 -0.00043 -0.00044 -3.12153 D50 -0.06444 0.00002 0.00003 0.00090 0.00093 -0.06351 D51 1.87945 0.00003 -0.00020 0.00102 0.00083 1.88028 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002386 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-2.407861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238568 -1.254544 1.505690 2 6 0 -0.544983 0.165359 1.161220 3 6 0 0.682462 0.839895 0.597115 4 6 0 1.313322 0.047849 -0.488211 5 6 0 0.565982 -1.253768 -0.767233 6 6 0 0.349795 -1.982183 0.542883 7 1 0 1.985219 2.525771 0.630104 8 1 0 -0.494550 -1.616330 2.493924 9 1 0 -1.012159 0.736092 1.983378 10 6 0 1.119756 2.022423 1.036903 11 6 0 2.404535 0.397347 -1.170000 12 1 0 1.010395 -1.871737 -1.572993 13 1 0 0.646762 -3.016995 0.621656 14 1 0 2.830969 -0.201073 -1.962919 15 1 0 0.636980 2.583497 1.823199 16 1 0 2.947801 1.316384 -0.993847 17 16 0 -1.720906 0.062821 -0.301027 18 8 0 -1.836129 1.405879 -0.851105 19 8 0 -0.742484 -0.925603 -1.282639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492875 0.000000 3 C 2.461805 1.509913 0.000000 4 C 2.842575 2.487514 1.484336 0.000000 5 C 2.411117 2.639526 2.501687 1.526623 0.000000 6 C 1.342619 2.407261 2.842135 2.472361 1.514507 7 H 4.472433 3.500793 2.130830 2.800387 4.272200 8 H 1.083061 2.225546 3.319079 3.864067 3.448380 9 H 2.188438 1.104506 2.191858 3.462700 3.743786 10 C 3.578173 2.497098 1.335294 2.502475 3.780873 11 C 4.107804 3.766704 2.506806 1.333316 2.503733 12 H 3.379220 3.747650 3.488532 2.225607 1.108439 13 H 2.161379 3.440751 3.857134 3.327067 2.245999 14 H 4.750064 4.614279 3.500495 2.130723 2.769114 15 H 3.949425 2.771759 2.132017 3.497079 4.630333 16 H 4.796906 4.262478 2.808908 2.129876 3.511424 17 S 2.682724 1.879221 2.680799 3.040033 2.679666 18 O 3.896735 2.693585 2.959896 3.448910 3.584814 19 O 2.852528 2.683589 2.946342 2.409370 1.444098 6 7 8 9 10 6 C 0.000000 7 H 4.796234 0.000000 8 H 2.157157 5.174946 0.000000 9 H 3.364366 3.744138 2.462207 0.000000 10 C 4.107768 1.080680 4.239034 2.663742 0.000000 11 C 3.580235 2.818934 5.087624 4.661795 3.026871 12 H 2.219352 5.014179 4.343950 4.851729 4.689136 13 H 1.079459 5.702086 2.601892 4.323421 5.078571 14 H 3.950647 3.856778 5.738072 5.587591 4.107446 15 H 4.750486 1.801265 4.400997 2.481577 1.079879 16 H 4.471210 2.241963 5.710967 4.988175 2.822089 17 S 3.030187 4.546261 3.483568 2.484778 3.701277 18 O 4.266197 4.248628 4.703488 3.026853 3.561174 19 O 2.375283 4.796971 3.847207 3.674347 4.187967 11 12 13 14 15 11 C 0.000000 12 H 2.693468 0.000000 13 H 4.237632 2.502065 0.000000 14 H 1.081052 2.501529 4.402295 0.000000 15 H 4.106427 5.614505 5.727942 5.186724 0.000000 16 H 1.082034 3.775323 5.165541 1.804280 3.857618 17 S 4.229218 3.580562 3.992802 4.852947 4.052872 18 O 4.370590 4.400749 5.281628 5.059667 3.828179 19 O 3.415642 2.012973 3.151233 3.709082 4.884970 16 17 18 19 16 H 0.000000 17 S 4.883467 0.000000 18 O 4.786896 1.455908 0.000000 19 O 4.327599 1.702309 2.611147 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 0.351316 0.984644 1.704956 2 6 0 0.457566 -0.402771 1.164154 3 6 0 -0.853837 -0.820455 0.543188 4 6 0 -1.374926 0.191467 -0.409562 5 6 0 -0.456827 1.405465 -0.527374 6 6 0 -0.135951 1.910765 0.863828 7 1 0 -2.376182 -2.302265 0.378443 8 1 0 0.659535 1.169054 2.726727 9 1 0 0.845719 -1.139161 1.890101 10 6 0 -1.447658 -1.981789 0.829006 11 6 0 -2.507210 0.090380 -1.106302 12 1 0 -0.815850 2.182858 -1.231220 13 1 0 -0.287182 2.955574 1.089071 14 1 0 -2.851054 0.844387 -1.800505 15 1 0 -1.042898 -2.705891 1.520369 16 1 0 -3.170998 -0.761810 -1.043409 17 16 0 1.629209 -0.260836 -0.298235 18 8 0 1.555664 -1.518643 -1.027743 19 8 0 0.791428 0.976692 -1.113404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567228 1.1201664 0.9696360 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 352.8296217480 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000024 -0.000340 Ang= 0.04 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) = -0.323587406456E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9991 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 -0.000021162 0.000018586 0.000026290 2 6 -0.000024658 -0.000004135 -0.000013606 3 6 -0.000015381 -0.000002969 0.000024486 4 6 0.000015643 0.000013117 0.000017027 5 6 -0.000026479 -0.000068377 -0.000008349 6 6 0.000023618 0.000001820 -0.000057621 7 1 0.000000802 -0.000001500 -0.000000283 8 1 0.000001582 -0.000007835 -0.000011161 9 1 0.000022244 -0.000004575 0.000004460 10 6 -0.000007318 0.000015209 -0.000029753 11 6 0.000019226 0.000004333 -0.000006270 12 1 -0.000008179 0.000010376 0.000003604 13 1 -0.000003017 0.000002938 0.000026224 14 1 0.000001748 0.000001465 -0.000002904 15 1 0.000002776 -0.000004695 0.000011455 16 1 0.000004454 0.000002304 -0.000000218 17 16 0.000048699 -0.000043453 -0.000020247 18 8 -0.000008100 -0.000005149 -0.000013543 19 8 -0.000026495 0.000072540 0.000050410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072540 RMS 0.000022958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064313 RMS 0.000010953 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= -2.92D-07 DEPred=-2.41D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.41D-03 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00559 0.00860 0.01099 0.01206 0.01728 Eigenvalues --- 0.02013 0.02388 0.02819 0.02861 0.02951 Eigenvalues --- 0.03052 0.03260 0.04405 0.05499 0.06310 Eigenvalues --- 0.07533 0.08557 0.10423 0.11252 0.11475 Eigenvalues --- 0.12677 0.13869 0.15938 0.16001 0.16002 Eigenvalues --- 0.16020 0.16039 0.17735 0.18960 0.21102 Eigenvalues --- 0.21657 0.24720 0.25051 0.26059 0.26684 Eigenvalues --- 0.27325 0.27965 0.29807 0.31257 0.34304 Eigenvalues --- 0.35263 0.35828 0.35939 0.36000 0.36263 Eigenvalues --- 0.40505 0.47706 0.59020 0.62772 0.67400 Eigenvalues --- 0.69994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.28580860D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26369 -0.21856 -0.07863 0.02419 0.00930 Iteration 1 RMS(Cart)= 0.00067307 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82112 -0.00001 -0.00001 -0.00003 -0.00004 2.82109 R2 2.53718 0.00002 0.00003 0.00003 0.00006 2.53725 R3 2.04669 -0.00001 -0.00006 -0.00001 -0.00007 2.04662 R4 2.85332 0.00000 0.00001 -0.00004 -0.00003 2.85329 R5 2.08721 -0.00001 0.00000 -0.00001 -0.00001 2.08720 R6 3.55121 0.00000 -0.00002 0.00001 -0.00001 3.55121 R7 2.80499 0.00001 0.00006 0.00002 0.00008 2.80507 R8 2.52334 0.00000 0.00000 -0.00001 -0.00001 2.52333 R9 2.88490 0.00003 0.00001 0.00012 0.00013 2.88503 R10 2.51960 0.00003 -0.00003 0.00005 0.00002 2.51963 R11 2.86200 -0.00002 -0.00011 -0.00008 -0.00019 2.86181 R12 2.09465 -0.00001 0.00001 -0.00002 -0.00001 2.09464 R13 2.72895 -0.00001 0.00000 0.00004 0.00004 2.72899 R14 2.03988 0.00000 0.00001 0.00001 0.00002 2.03990 R15 2.04219 0.00000 0.00000 0.00000 -0.00001 2.04218 R16 2.04068 0.00000 0.00001 0.00001 0.00002 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.04475 0.00000 0.00000 0.00001 0.00001 2.04476 R19 2.75127 0.00000 0.00011 -0.00003 0.00008 2.75135 R20 3.21690 -0.00006 -0.00002 -0.00011 -0.00013 3.21677 A1 2.02633 0.00000 -0.00005 0.00003 -0.00001 2.02632 A2 2.07116 0.00001 0.00013 0.00004 0.00016 2.07132 A3 2.18568 -0.00001 -0.00008 -0.00007 -0.00015 2.18553 A4 1.92224 0.00001 -0.00003 0.00015 0.00013 1.92237 A5 1.98945 0.00000 0.00003 -0.00004 -0.00001 1.98944 A6 1.82977 -0.00001 0.00007 -0.00013 -0.00006 1.82970 A7 1.97262 -0.00001 0.00001 -0.00009 -0.00008 1.97254 A8 1.81559 0.00000 -0.00002 -0.00006 -0.00007 1.81552 A9 1.92061 0.00001 -0.00007 0.00017 0.00009 1.92070 A10 1.96091 0.00000 -0.00001 0.00005 0.00004 1.96095 A11 2.13981 0.00001 0.00007 0.00000 0.00007 2.13989 A12 2.18241 -0.00001 -0.00006 -0.00005 -0.00011 2.18230 A13 1.96117 -0.00001 -0.00002 -0.00005 -0.00006 1.96111 A14 2.19181 0.00000 0.00000 0.00001 0.00001 2.19182 A15 2.13020 0.00001 0.00002 0.00003 0.00006 2.13025 A16 1.89847 0.00000 -0.00011 -0.00007 -0.00018 1.89830 A17 1.99537 0.00000 -0.00006 0.00001 -0.00006 1.99531 A18 1.89129 -0.00001 0.00002 -0.00006 -0.00003 1.89126 A19 2.00195 0.00000 0.00010 0.00007 0.00017 2.00212 A20 1.86366 0.00000 0.00012 0.00003 0.00016 1.86382 A21 1.80342 0.00001 -0.00005 0.00001 -0.00004 1.80338 A22 2.00670 0.00000 0.00005 0.00001 0.00005 2.00675 A23 2.19909 -0.00003 -0.00025 -0.00014 -0.00039 2.19870 A24 2.07707 0.00003 0.00021 0.00013 0.00035 2.07742 A25 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A26 2.15740 0.00000 -0.00002 -0.00001 -0.00004 2.15736 A27 1.97156 0.00000 0.00003 0.00002 0.00004 1.97160 A28 2.15651 0.00000 0.00000 0.00001 0.00001 2.15652 A29 2.15353 0.00000 -0.00001 0.00001 0.00000 2.15353 A30 1.97308 0.00000 0.00001 -0.00002 -0.00001 1.97307 A31 1.86835 0.00002 0.00000 0.00007 0.00007 1.86841 A32 1.69180 0.00001 0.00001 -0.00004 -0.00003 1.69178 A33 1.94255 -0.00001 -0.00019 0.00007 -0.00012 1.94243 A34 2.03412 0.00002 -0.00001 0.00013 0.00012 2.03424 D1 -0.88570 0.00000 -0.00006 0.00008 0.00003 -0.88567 D2 -3.12407 0.00000 -0.00008 0.00011 0.00003 -3.12404 D3 1.05785 -0.00001 -0.00005 0.00002 -0.00003 1.05781 D4 2.24941 0.00000 0.00004 0.00010 0.00014 2.24955 D5 0.01104 0.00001 0.00001 0.00013 0.00014 0.01118 D6 -2.09022 0.00000 0.00004 0.00003 0.00008 -2.09015 D7 -0.03648 0.00000 0.00001 0.00015 0.00016 -0.03633 D8 3.13291 0.00000 -0.00020 0.00012 -0.00008 3.13284 D9 3.11207 0.00000 -0.00009 0.00013 0.00004 3.11210 D10 -0.00172 0.00000 -0.00030 0.00011 -0.00020 -0.00192 D11 0.87447 0.00000 -0.00007 -0.00060 -0.00067 0.87380 D12 -2.27754 -0.00001 -0.00026 -0.00063 -0.00089 -2.27843 D13 3.12204 -0.00001 -0.00004 -0.00060 -0.00064 3.12140 D14 -0.02997 -0.00001 -0.00023 -0.00063 -0.00086 -0.03083 D15 -1.07828 0.00000 -0.00013 -0.00048 -0.00061 -1.07890 D16 2.05289 0.00000 -0.00033 -0.00051 -0.00083 2.05206 D17 -2.94153 0.00000 0.00018 -0.00041 -0.00023 -2.94176 D18 -0.93725 0.00000 -0.00002 -0.00034 -0.00035 -0.93760 D19 -0.92263 0.00000 0.00017 -0.00032 -0.00015 -0.92278 D20 1.08165 0.00000 -0.00003 -0.00024 -0.00027 1.08138 D21 1.19529 0.00000 0.00014 -0.00038 -0.00023 1.19506 D22 -3.08361 0.00000 -0.00006 -0.00030 -0.00035 -3.08397 D23 0.00009 0.00000 0.00020 0.00073 0.00093 0.00102 D24 3.13814 0.00000 0.00033 0.00064 0.00097 3.13911 D25 -3.13079 0.00001 0.00040 0.00076 0.00115 -3.12964 D26 0.00727 0.00000 0.00053 0.00066 0.00119 0.00846 D27 -3.12052 0.00000 0.00021 -0.00011 0.00011 -3.12041 D28 0.00185 0.00001 0.00011 0.00038 0.00049 0.00234 D29 0.00931 0.00000 -0.00001 -0.00013 -0.00014 0.00917 D30 3.13167 0.00001 -0.00011 0.00036 0.00024 3.13192 D31 -0.87830 0.00000 -0.00021 -0.00047 -0.00068 -0.87898 D32 -3.14111 -0.00001 -0.00020 -0.00051 -0.00071 3.14137 D33 1.14155 -0.00001 -0.00011 -0.00049 -0.00061 1.14095 D34 2.26668 0.00000 -0.00034 -0.00038 -0.00072 2.26597 D35 0.00388 0.00000 -0.00032 -0.00042 -0.00074 0.00313 D36 -1.99664 -0.00001 -0.00024 -0.00040 -0.00064 -1.99729 D37 -3.13002 0.00000 -0.00001 0.00010 0.00009 -3.12993 D38 -0.00180 0.00000 0.00001 0.00003 0.00004 -0.00176 D39 0.00771 0.00000 0.00014 0.00000 0.00013 0.00784 D40 3.13593 0.00000 0.00015 -0.00007 0.00008 3.13601 D41 0.92794 0.00000 0.00011 -0.00003 0.00008 0.92802 D42 -2.23937 0.00000 0.00030 -0.00002 0.00028 -2.23909 D43 -3.09607 0.00000 0.00001 -0.00003 -0.00002 -3.09609 D44 0.01980 0.00000 0.00019 -0.00001 0.00018 0.01998 D45 -1.10967 0.00001 0.00007 0.00005 0.00012 -1.10955 D46 2.00620 0.00001 0.00026 0.00007 0.00032 2.00653 D47 -0.99838 0.00000 -0.00009 -0.00037 -0.00045 -0.99884 D48 1.04398 -0.00001 -0.00014 -0.00045 -0.00059 1.04339 D49 -3.12153 0.00000 0.00000 -0.00035 -0.00035 -3.12188 D50 -0.06351 0.00001 0.00010 0.00054 0.00064 -0.06287 D51 1.88028 0.00002 0.00006 0.00061 0.00067 1.88095 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-7.491758D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238340 -1.254725 1.505588 2 6 0 -0.544799 0.165225 1.161442 3 6 0 0.682383 0.839949 0.597031 4 6 0 1.313492 0.047740 -0.488089 5 6 0 0.565750 -1.253646 -0.767477 6 6 0 0.349724 -1.982235 0.542454 7 1 0 1.984480 2.526341 0.628995 8 1 0 -0.494064 -1.616836 2.493727 9 1 0 -1.011677 0.735838 1.983842 10 6 0 1.119252 2.022879 1.036140 11 6 0 2.405164 0.396893 -1.169345 12 1 0 1.009912 -1.871377 -1.573551 13 1 0 0.646597 -3.017072 0.621378 14 1 0 2.831712 -0.201578 -1.962167 15 1 0 0.636491 2.584006 1.822423 16 1 0 2.948707 1.315706 -0.992847 17 16 0 -1.721102 0.062854 -0.300505 18 8 0 -1.836797 1.406041 -0.850279 19 8 0 -0.742686 -0.924919 -1.282660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492854 0.000000 3 C 2.461883 1.509896 0.000000 4 C 2.842420 2.487569 1.484379 0.000000 5 C 2.411097 2.639553 2.501725 1.526690 0.000000 6 C 1.342653 2.407260 2.842246 2.472179 1.514407 7 H 4.472786 3.500803 2.130821 2.800280 4.272146 8 H 1.083023 2.225601 3.319229 3.863846 3.448270 9 H 2.188406 1.104498 2.191785 3.462706 3.743805 10 C 3.578565 2.497127 1.335288 2.502434 3.780875 11 C 4.107460 3.766765 2.506862 1.333328 2.503841 12 H 3.379274 3.747674 3.488551 2.225623 1.108435 13 H 2.161205 3.440655 3.857265 3.326972 2.246136 14 H 4.749702 4.614358 3.500556 2.130741 2.769245 15 H 3.949882 2.771794 2.132000 3.497061 4.630351 16 H 4.796516 4.262529 2.808965 2.129893 3.511531 17 S 2.682643 1.879218 2.680707 3.040425 2.679725 18 O 3.896775 2.693679 2.959972 3.449708 3.585112 19 O 2.852624 2.683506 2.945983 2.409414 1.444119 6 7 8 9 10 6 C 0.000000 7 H 4.796580 0.000000 8 H 2.157072 5.175551 0.000000 9 H 3.364362 3.744124 2.462312 0.000000 10 C 4.108142 1.080676 4.239679 2.663732 0.000000 11 C 3.579852 2.818786 5.087114 4.661788 3.026807 12 H 2.219374 5.014072 4.343903 4.851746 4.689101 13 H 1.079468 5.702581 2.601435 4.323253 5.079029 14 H 3.950207 3.856613 5.737485 5.587609 4.107380 15 H 4.750906 1.801297 4.401804 2.481579 1.079890 16 H 4.470825 2.241817 5.710401 4.988142 2.822018 17 S 3.030064 4.545776 3.483492 2.484841 3.700802 18 O 4.266262 4.247997 4.703520 3.026919 3.560519 19 O 2.375356 4.796150 3.847293 3.674303 4.187261 11 12 13 14 15 11 C 0.000000 12 H 2.693540 0.000000 13 H 4.237264 2.502465 0.000000 14 H 1.081054 2.501640 4.401868 0.000000 15 H 4.106378 5.614491 5.728410 5.186674 0.000000 16 H 1.082039 3.775399 5.165114 1.804278 3.857548 17 S 4.229957 3.580549 3.992720 4.853778 4.052317 18 O 4.372004 4.400948 5.281757 5.061196 3.827282 19 O 3.415989 2.012958 3.151598 3.709619 4.884282 16 17 18 19 16 H 0.000000 17 S 4.884270 0.000000 18 O 4.788479 1.455950 0.000000 19 O 4.327906 1.702240 2.611017 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 0.350601 0.985262 1.704687 2 6 0 0.457859 -0.402180 1.164212 3 6 0 -0.853104 -0.821072 0.543171 4 6 0 -1.375382 0.190589 -0.409273 5 6 0 -0.457879 1.405064 -0.527691 6 6 0 -0.137265 1.910863 0.863280 7 1 0 -2.373757 -2.304519 0.377651 8 1 0 0.658660 1.170303 2.726351 9 1 0 0.846443 -1.138127 1.890366 10 6 0 -1.445610 -1.983216 0.828393 11 6 0 -2.508123 0.088935 -1.105210 12 1 0 -0.817423 2.181936 -1.231839 13 1 0 -0.289165 2.955552 1.088677 14 1 0 -2.852788 0.842711 -1.799259 15 1 0 -1.040180 -2.707036 1.519677 16 1 0 -3.171482 -0.763556 -1.041790 17 16 0 1.629470 -0.259631 -0.298138 18 8 0 1.557210 -1.517744 -1.027328 19 8 0 0.790490 0.976664 -1.113803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569069 1.1201575 0.9694566 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 352.8280927356 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000052 -0.000382 Ang= 0.04 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) = -0.323588347138E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9991 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 -0.000009131 0.000007345 -0.000016850 2 6 -0.000022630 0.000005419 -0.000002786 3 6 0.000008405 -0.000025047 -0.000012505 4 6 -0.000003168 0.000016508 0.000008129 5 6 -0.000001841 -0.000007894 -0.000035220 6 6 0.000003307 -0.000014155 0.000018239 7 1 -0.000002160 0.000004064 -0.000004148 8 1 -0.000005849 -0.000000462 0.000010406 9 1 0.000013549 -0.000003097 0.000007109 10 6 0.000001428 0.000007709 0.000005936 11 6 -0.000004713 -0.000002761 0.000001105 12 1 -0.000010636 0.000004162 0.000006049 13 1 0.000003664 0.000001351 -0.000005443 14 1 0.000001407 0.000000328 0.000001906 15 1 -0.000000408 0.000002323 -0.000000816 16 1 0.000002512 -0.000001538 0.000000969 17 16 0.000037091 0.000008817 -0.000029379 18 8 -0.000005468 -0.000038234 0.000006930 19 8 -0.000005358 0.000035160 0.000040368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040368 RMS 0.000014241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042164 RMS 0.000007632 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -9.41D-08 DEPred=-7.49D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.76D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00374 0.00876 0.01095 0.01182 0.01740 Eigenvalues --- 0.01980 0.02385 0.02785 0.02857 0.02956 Eigenvalues --- 0.03187 0.03303 0.04076 0.05490 0.06290 Eigenvalues --- 0.07654 0.08619 0.10499 0.11160 0.11820 Eigenvalues --- 0.12641 0.15083 0.15963 0.16001 0.16002 Eigenvalues --- 0.16027 0.16037 0.17682 0.18856 0.20917 Eigenvalues --- 0.21688 0.24930 0.25240 0.25950 0.26559 Eigenvalues --- 0.27322 0.27897 0.30115 0.31452 0.34524 Eigenvalues --- 0.35338 0.35826 0.35950 0.35994 0.36242 Eigenvalues --- 0.39441 0.48118 0.59597 0.63153 0.67533 Eigenvalues --- 0.71962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.26220711D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36545 -0.32641 -0.08739 0.04303 0.00531 Iteration 1 RMS(Cart)= 0.00059631 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00000 -0.00001 -0.00002 -0.00003 2.82106 R2 2.53725 0.00000 0.00003 0.00000 0.00004 2.53728 R3 2.04662 0.00001 -0.00002 0.00003 0.00001 2.04662 R4 2.85329 0.00000 -0.00001 0.00001 0.00000 2.85329 R5 2.08720 0.00000 0.00000 -0.00003 -0.00003 2.08717 R6 3.55121 -0.00001 -0.00006 0.00005 -0.00001 3.55120 R7 2.80507 -0.00001 0.00002 -0.00003 -0.00001 2.80506 R8 2.52333 0.00001 -0.00001 0.00004 0.00002 2.52335 R9 2.88503 0.00000 0.00003 0.00001 0.00004 2.88506 R10 2.51963 0.00000 0.00000 -0.00001 -0.00001 2.51962 R11 2.86181 0.00001 -0.00005 0.00001 -0.00005 2.86177 R12 2.09464 -0.00001 -0.00003 -0.00002 -0.00005 2.09459 R13 2.72899 -0.00002 -0.00002 -0.00002 -0.00004 2.72894 R14 2.03990 0.00000 0.00000 0.00000 0.00000 2.03990 R15 2.04218 0.00000 0.00000 0.00000 0.00000 2.04218 R16 2.04070 0.00000 0.00001 0.00000 0.00001 2.04071 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R19 2.75135 -0.00004 0.00002 -0.00006 -0.00004 2.75131 R20 3.21677 -0.00004 -0.00009 -0.00004 -0.00013 3.21664 A1 2.02632 0.00000 0.00001 0.00003 0.00003 2.02635 A2 2.07132 0.00000 0.00005 -0.00003 0.00002 2.07134 A3 2.18553 0.00000 -0.00006 0.00001 -0.00005 2.18548 A4 1.92237 0.00001 0.00003 0.00008 0.00011 1.92248 A5 1.98944 0.00000 -0.00003 -0.00001 -0.00004 1.98940 A6 1.82970 -0.00001 0.00001 -0.00013 -0.00012 1.82958 A7 1.97254 0.00000 -0.00005 -0.00001 -0.00006 1.97248 A8 1.81552 0.00000 -0.00005 -0.00002 -0.00007 1.81545 A9 1.92070 0.00001 0.00010 0.00007 0.00017 1.92087 A10 1.96095 0.00000 0.00002 0.00004 0.00006 1.96101 A11 2.13989 0.00000 0.00002 -0.00002 0.00000 2.13989 A12 2.18230 0.00000 -0.00004 -0.00002 -0.00006 2.18224 A13 1.96111 0.00000 -0.00002 -0.00001 -0.00003 1.96108 A14 2.19182 0.00000 0.00000 0.00002 0.00002 2.19184 A15 2.13025 0.00000 0.00002 -0.00001 0.00001 2.13027 A16 1.89830 0.00000 -0.00007 -0.00002 -0.00009 1.89821 A17 1.99531 0.00000 -0.00001 0.00003 0.00002 1.99533 A18 1.89126 0.00000 0.00000 -0.00004 -0.00004 1.89123 A19 2.00212 0.00000 0.00008 0.00001 0.00009 2.00220 A20 1.86382 -0.00001 0.00001 0.00003 0.00004 1.86386 A21 1.80338 0.00000 -0.00001 -0.00002 -0.00003 1.80335 A22 2.00675 -0.00001 0.00000 -0.00001 0.00000 2.00675 A23 2.19870 0.00001 -0.00014 0.00004 -0.00009 2.19861 A24 2.07742 0.00000 0.00014 -0.00004 0.00010 2.07751 A25 2.15409 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15736 0.00000 -0.00001 0.00001 -0.00001 2.15736 A27 1.97160 0.00000 0.00002 -0.00001 0.00000 1.97161 A28 2.15652 0.00000 0.00000 0.00000 0.00001 2.15652 A29 2.15353 0.00000 0.00000 0.00001 0.00001 2.15354 A30 1.97307 0.00000 0.00000 -0.00001 -0.00001 1.97306 A31 1.86841 0.00001 0.00003 0.00007 0.00011 1.86852 A32 1.69178 0.00000 -0.00003 -0.00001 -0.00004 1.69174 A33 1.94243 -0.00001 -0.00002 0.00004 0.00001 1.94245 A34 2.03424 0.00001 0.00010 0.00005 0.00015 2.03439 D1 -0.88567 0.00000 0.00003 0.00013 0.00016 -0.88551 D2 -3.12404 0.00001 0.00010 0.00008 0.00018 -3.12386 D3 1.05781 0.00000 -0.00001 0.00008 0.00007 1.05788 D4 2.24955 0.00000 0.00016 0.00014 0.00030 2.24985 D5 0.01118 0.00000 0.00023 0.00009 0.00032 0.01150 D6 -2.09015 0.00000 0.00012 0.00009 0.00021 -2.08994 D7 -0.03633 0.00000 0.00002 -0.00001 0.00002 -0.03631 D8 3.13284 0.00000 -0.00002 0.00002 0.00000 3.13284 D9 3.11210 0.00000 -0.00011 -0.00002 -0.00013 3.11197 D10 -0.00192 0.00000 -0.00016 0.00001 -0.00015 -0.00207 D11 0.87380 0.00000 -0.00023 -0.00029 -0.00052 0.87328 D12 -2.27843 0.00000 -0.00036 -0.00050 -0.00086 -2.27929 D13 3.12140 0.00000 -0.00029 -0.00024 -0.00053 3.12087 D14 -0.03083 -0.00001 -0.00042 -0.00045 -0.00087 -0.03170 D15 -1.07890 0.00001 -0.00023 -0.00017 -0.00040 -1.07929 D16 2.05206 0.00000 -0.00036 -0.00038 -0.00074 2.05132 D17 -2.94176 0.00000 -0.00001 -0.00028 -0.00030 -2.94206 D18 -0.93760 0.00000 -0.00004 -0.00023 -0.00027 -0.93787 D19 -0.92278 0.00000 0.00000 -0.00025 -0.00024 -0.92303 D20 1.08138 0.00000 -0.00003 -0.00019 -0.00022 1.08116 D21 1.19506 0.00000 -0.00004 -0.00023 -0.00027 1.19479 D22 -3.08397 0.00000 -0.00007 -0.00017 -0.00024 -3.08421 D23 0.00102 0.00000 0.00032 0.00031 0.00062 0.00164 D24 3.13911 0.00000 0.00030 0.00049 0.00079 3.13990 D25 -3.12964 0.00000 0.00045 0.00053 0.00098 -3.12866 D26 0.00846 0.00000 0.00044 0.00071 0.00115 0.00960 D27 -3.12041 0.00001 0.00009 0.00034 0.00043 -3.11999 D28 0.00234 0.00000 0.00024 -0.00003 0.00021 0.00255 D29 0.00917 0.00000 -0.00006 0.00010 0.00004 0.00921 D30 3.13192 0.00000 0.00010 -0.00027 -0.00018 3.13174 D31 -0.87898 0.00000 -0.00025 -0.00018 -0.00043 -0.87942 D32 3.14137 0.00000 -0.00029 -0.00020 -0.00050 3.14087 D33 1.14095 -0.00001 -0.00028 -0.00017 -0.00045 1.14050 D34 2.26597 0.00000 -0.00024 -0.00036 -0.00059 2.26537 D35 0.00313 0.00000 -0.00028 -0.00038 -0.00066 0.00248 D36 -1.99729 -0.00001 -0.00026 -0.00035 -0.00061 -1.99790 D37 -3.12993 0.00000 0.00008 -0.00021 -0.00013 -3.13006 D38 -0.00176 0.00000 0.00001 0.00002 0.00003 -0.00173 D39 0.00784 0.00000 0.00006 -0.00001 0.00005 0.00790 D40 3.13601 0.00000 0.00000 0.00022 0.00022 3.13623 D41 0.92802 0.00000 0.00006 0.00001 0.00007 0.92809 D42 -2.23909 0.00000 0.00010 -0.00001 0.00009 -2.23900 D43 -3.09609 0.00001 0.00005 0.00005 0.00010 -3.09599 D44 0.01998 0.00000 0.00009 0.00002 0.00011 0.02010 D45 -1.10955 0.00001 0.00009 0.00005 0.00014 -1.10941 D46 2.00653 0.00000 0.00013 0.00002 0.00015 2.00668 D47 -0.99884 0.00000 -0.00004 -0.00024 -0.00028 -0.99912 D48 1.04339 0.00000 -0.00011 -0.00026 -0.00038 1.04301 D49 -3.12188 0.00000 -0.00002 -0.00025 -0.00027 -3.12215 D50 -0.06287 0.00000 0.00010 0.00032 0.00042 -0.06245 D51 1.88095 0.00002 0.00012 0.00041 0.00052 1.88147 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001975 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-2.962887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238199 -1.254911 1.505482 2 6 0 -0.544594 0.165119 1.161670 3 6 0 0.682411 0.839948 0.596999 4 6 0 1.313626 0.047682 -0.488007 5 6 0 0.565619 -1.253516 -0.767669 6 6 0 0.349685 -1.982314 0.542131 7 1 0 1.983755 2.526955 0.627949 8 1 0 -0.493926 -1.617258 2.493538 9 1 0 -1.011141 0.735607 1.984325 10 6 0 1.118885 2.023245 1.035550 11 6 0 2.405659 0.396528 -1.168830 12 1 0 1.009517 -1.871076 -1.573983 13 1 0 0.646445 -3.017193 0.620930 14 1 0 2.832337 -0.202041 -1.961506 15 1 0 0.635999 2.584523 1.821657 16 1 0 2.949500 1.315102 -0.992001 17 16 0 -1.721194 0.062908 -0.300042 18 8 0 -1.837390 1.406155 -0.849512 19 8 0 -0.742794 -0.924379 -1.282581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.461970 1.509897 0.000000 4 C 2.842342 2.487611 1.484371 0.000000 5 C 2.411088 2.639593 2.501711 1.526709 0.000000 6 C 1.342672 2.407287 2.842337 2.472094 1.514381 7 H 4.473215 3.500811 2.130833 2.800220 4.272099 8 H 1.083026 2.225602 3.319411 3.863790 3.448248 9 H 2.188353 1.104483 2.191729 3.462688 3.743829 10 C 3.578941 2.497139 1.335301 2.502399 3.780856 11 C 4.107211 3.766799 2.506863 1.333323 2.503862 12 H 3.379284 3.747685 3.488526 2.225636 1.108407 13 H 2.161173 3.440652 3.857384 3.326910 2.246174 14 H 4.749393 4.614402 3.500554 2.130738 2.769270 15 H 3.950372 2.771804 2.132013 3.497040 4.630347 16 H 4.796229 4.262564 2.808983 2.129894 3.511554 17 S 2.682506 1.879212 2.680632 3.040673 2.679770 18 O 3.896753 2.693761 2.960132 3.450368 3.585388 19 O 2.852571 2.683403 2.945654 2.409380 1.444095 6 7 8 9 10 6 C 0.000000 7 H 4.796984 0.000000 8 H 2.157066 5.176275 0.000000 9 H 3.364352 3.744074 2.462272 0.000000 10 C 4.108483 1.080677 4.240301 2.663681 0.000000 11 C 3.579568 2.818713 5.086833 4.661747 3.026763 12 H 2.219389 5.014012 4.343902 4.851743 4.689068 13 H 1.079468 5.703160 2.601331 4.323187 5.079481 14 H 3.949827 3.856526 5.737097 5.587584 4.107330 15 H 4.751332 1.801305 4.402626 2.481536 1.079896 16 H 4.470520 2.241760 5.710070 4.988087 2.821982 17 S 3.029971 4.545255 3.483279 2.484960 3.700375 18 O 4.266344 4.247380 4.703393 3.027037 3.560031 19 O 2.375354 4.795404 3.847218 3.674266 4.186653 11 12 13 14 15 11 C 0.000000 12 H 2.693582 0.000000 13 H 4.236929 2.502608 0.000000 14 H 1.081052 2.501704 4.401384 0.000000 15 H 4.106341 5.614467 5.728968 5.186633 0.000000 16 H 1.082040 3.775442 5.164725 1.804270 3.857511 17 S 4.230486 3.580503 3.992609 4.854411 4.051728 18 O 4.373189 4.401134 5.281823 5.062527 3.826401 19 O 3.416210 2.012895 3.151700 3.710024 4.883621 16 17 18 19 16 H 0.000000 17 S 4.884893 0.000000 18 O 4.789876 1.455930 0.000000 19 O 4.328134 1.702171 2.610953 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 0.350166 0.985791 1.704412 2 6 0 0.458128 -0.401705 1.164255 3 6 0 -0.852535 -0.821534 0.543212 4 6 0 -1.375750 0.189835 -0.409016 5 6 0 -0.458813 1.404712 -0.527942 6 6 0 -0.138301 1.910970 0.862858 7 1 0 -2.371618 -2.306519 0.376917 8 1 0 0.658350 1.171285 2.725959 9 1 0 0.847022 -1.137262 1.890616 10 6 0 -1.443901 -1.984390 0.827958 11 6 0 -2.508883 0.087739 -1.104240 12 1 0 -0.818761 2.181175 -1.232292 13 1 0 -0.290705 2.955607 1.088152 14 1 0 -2.854286 0.841378 -1.798069 15 1 0 -1.037766 -2.708082 1.518971 16 1 0 -3.171944 -0.764947 -1.040305 17 16 0 1.629621 -0.258657 -0.298132 18 8 0 1.558506 -1.516993 -1.027011 19 8 0 0.789633 0.976665 -1.114089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570634 1.1201701 0.9693131 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 352.8279099353 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000062 -0.000315 Ang= 0.04 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) = -0.323588720778E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9991 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 -0.000001454 -0.000011582 -0.000027429 2 6 -0.000003543 0.000005571 -0.000000368 3 6 0.000006345 -0.000003221 -0.000017983 4 6 -0.000003713 0.000003067 0.000012152 5 6 0.000007992 0.000020314 -0.000025439 6 6 -0.000009256 -0.000011635 0.000046766 7 1 0.000001834 -0.000000295 0.000001762 8 1 -0.000001375 0.000003038 0.000011916 9 1 0.000002061 0.000001189 0.000007163 10 6 -0.000011385 0.000002041 0.000000985 11 6 0.000004647 -0.000005378 0.000003852 12 1 -0.000002999 -0.000004967 -0.000000146 13 1 0.000005853 0.000001011 -0.000012680 14 1 -0.000001097 0.000001736 -0.000001053 15 1 0.000003447 -0.000000916 -0.000000097 16 1 -0.000000556 -0.000000127 -0.000001663 17 16 0.000017595 0.000012743 -0.000014261 18 8 -0.000001407 -0.000024969 0.000005904 19 8 -0.000012990 0.000012378 0.000010618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046766 RMS 0.000011430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025152 RMS 0.000005268 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.74D-08 DEPred=-2.96D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.15D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00872 0.01099 0.01219 0.01774 Eigenvalues --- 0.01971 0.02343 0.02810 0.02862 0.02961 Eigenvalues --- 0.03180 0.03491 0.03949 0.05541 0.06205 Eigenvalues --- 0.07627 0.08552 0.10715 0.11200 0.11812 Eigenvalues --- 0.12748 0.15711 0.16001 0.16001 0.16008 Eigenvalues --- 0.16024 0.16059 0.17786 0.18777 0.20917 Eigenvalues --- 0.21915 0.24941 0.25084 0.26186 0.26756 Eigenvalues --- 0.27355 0.27953 0.30220 0.31534 0.34631 Eigenvalues --- 0.35379 0.35832 0.35953 0.36015 0.36253 Eigenvalues --- 0.38945 0.47332 0.59958 0.63674 0.67494 Eigenvalues --- 0.69739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25148 -0.11355 -0.25077 0.10083 0.01202 Iteration 1 RMS(Cart)= 0.00031972 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00001 0.00000 0.00002 0.00002 2.82107 R2 2.53728 -0.00001 0.00000 -0.00002 -0.00001 2.53727 R3 2.04662 0.00001 0.00001 0.00002 0.00003 2.04665 R4 2.85329 0.00000 0.00001 -0.00001 0.00000 2.85329 R5 2.08717 0.00001 -0.00001 0.00001 0.00001 2.08718 R6 3.55120 0.00000 -0.00004 0.00002 -0.00002 3.55118 R7 2.80506 -0.00001 -0.00001 -0.00002 -0.00003 2.80503 R8 2.52335 0.00000 0.00001 0.00000 0.00000 2.52336 R9 2.88506 0.00000 0.00003 -0.00004 -0.00001 2.88505 R10 2.51962 0.00000 0.00001 -0.00002 -0.00001 2.51961 R11 2.86177 0.00002 0.00001 0.00003 0.00004 2.86180 R12 2.09459 0.00000 -0.00002 0.00001 -0.00001 2.09457 R13 2.72894 0.00000 0.00001 0.00000 0.00001 2.72896 R14 2.03990 0.00000 0.00000 0.00000 -0.00001 2.03989 R15 2.04218 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04071 0.00000 0.00000 0.00000 0.00000 2.04071 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R19 2.75131 -0.00003 -0.00003 -0.00002 -0.00005 2.75126 R20 3.21664 -0.00002 -0.00007 0.00000 -0.00008 3.21656 A1 2.02635 0.00000 0.00002 0.00001 0.00003 2.02638 A2 2.07134 -0.00001 -0.00001 -0.00002 -0.00004 2.07130 A3 2.18548 0.00001 -0.00001 0.00002 0.00001 2.18549 A4 1.92248 0.00000 0.00004 0.00004 0.00008 1.92256 A5 1.98940 0.00000 -0.00005 0.00001 -0.00004 1.98936 A6 1.82958 0.00000 -0.00003 -0.00003 -0.00006 1.82952 A7 1.97248 0.00000 -0.00005 0.00001 -0.00004 1.97244 A8 1.81545 0.00000 -0.00003 -0.00003 -0.00006 1.81540 A9 1.92087 0.00000 0.00012 -0.00001 0.00011 1.92098 A10 1.96101 0.00000 0.00002 0.00001 0.00003 1.96104 A11 2.13989 -0.00001 -0.00001 -0.00002 -0.00003 2.13985 A12 2.18224 0.00001 -0.00001 0.00001 0.00000 2.18224 A13 1.96108 0.00000 -0.00001 0.00000 -0.00002 1.96106 A14 2.19184 0.00000 0.00001 0.00002 0.00002 2.19186 A15 2.13027 0.00000 0.00001 -0.00001 -0.00001 2.13026 A16 1.89821 0.00000 -0.00002 -0.00005 -0.00007 1.89814 A17 1.99533 0.00000 0.00002 0.00001 0.00004 1.99537 A18 1.89123 0.00000 0.00000 0.00004 0.00003 1.89126 A19 2.00220 0.00000 0.00002 -0.00001 0.00000 2.00221 A20 1.86386 0.00000 -0.00003 0.00004 0.00001 1.86387 A21 1.80335 0.00000 0.00001 -0.00002 -0.00001 1.80334 A22 2.00675 -0.00001 -0.00002 -0.00001 -0.00003 2.00672 A23 2.19861 0.00002 0.00000 0.00007 0.00007 2.19867 A24 2.07751 -0.00001 0.00002 -0.00005 -0.00004 2.07748 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15736 0.00000 0.00000 0.00001 0.00001 2.15737 A27 1.97161 0.00000 0.00000 0.00000 -0.00001 1.97160 A28 2.15652 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15354 0.00000 0.00001 0.00000 0.00001 2.15354 A30 1.97306 0.00000 -0.00001 0.00000 -0.00001 1.97305 A31 1.86852 0.00001 0.00004 0.00003 0.00007 1.86859 A32 1.69174 0.00000 -0.00003 0.00000 -0.00003 1.69171 A33 1.94245 0.00000 0.00005 -0.00003 0.00002 1.94246 A34 2.03439 0.00000 0.00008 0.00000 0.00008 2.03447 D1 -0.88551 0.00000 0.00007 0.00006 0.00012 -0.88539 D2 -3.12386 0.00000 0.00014 0.00000 0.00013 -3.12373 D3 1.05788 0.00000 0.00004 0.00002 0.00006 1.05794 D4 2.24985 0.00000 0.00005 0.00002 0.00007 2.24992 D5 0.01150 0.00000 0.00012 -0.00004 0.00008 0.01158 D6 -2.08994 0.00000 0.00002 -0.00001 0.00001 -2.08993 D7 -0.03631 0.00000 -0.00001 0.00000 0.00000 -0.03631 D8 3.13284 0.00000 0.00003 -0.00003 0.00000 3.13284 D9 3.11197 0.00000 0.00001 0.00004 0.00005 3.11202 D10 -0.00207 0.00000 0.00005 0.00001 0.00005 -0.00201 D11 0.87328 0.00000 -0.00017 -0.00020 -0.00037 0.87291 D12 -2.27929 0.00000 -0.00024 -0.00017 -0.00041 -2.27970 D13 3.12087 0.00000 -0.00024 -0.00014 -0.00038 3.12050 D14 -0.03170 0.00000 -0.00031 -0.00011 -0.00042 -0.03212 D15 -1.07929 0.00000 -0.00014 -0.00016 -0.00030 -1.07959 D16 2.05132 0.00000 -0.00021 -0.00013 -0.00034 2.05098 D17 -2.94206 0.00000 -0.00009 -0.00007 -0.00016 -2.94222 D18 -0.93787 0.00000 -0.00004 -0.00009 -0.00013 -0.93800 D19 -0.92303 0.00000 -0.00007 -0.00005 -0.00012 -0.92315 D20 1.08116 0.00000 -0.00002 -0.00007 -0.00009 1.08107 D21 1.19479 0.00000 -0.00008 -0.00005 -0.00014 1.19465 D22 -3.08421 0.00000 -0.00003 -0.00008 -0.00011 -3.08432 D23 0.00164 0.00000 0.00019 0.00026 0.00045 0.00209 D24 3.13990 0.00000 0.00020 0.00030 0.00050 3.14040 D25 -3.12866 0.00000 0.00026 0.00023 0.00050 -3.12816 D26 0.00960 0.00000 0.00027 0.00028 0.00054 0.01015 D27 -3.11999 0.00000 0.00008 -0.00006 0.00002 -3.11997 D28 0.00255 0.00000 0.00011 0.00002 0.00013 0.00268 D29 0.00921 0.00000 0.00000 -0.00003 -0.00003 0.00918 D30 3.13174 0.00000 0.00003 0.00005 0.00008 3.13182 D31 -0.87942 0.00000 -0.00013 -0.00020 -0.00033 -0.87975 D32 3.14087 0.00000 -0.00016 -0.00015 -0.00031 3.14056 D33 1.14050 0.00000 -0.00018 -0.00016 -0.00034 1.14016 D34 2.26537 0.00000 -0.00014 -0.00024 -0.00038 2.26499 D35 0.00248 0.00000 -0.00016 -0.00019 -0.00036 0.00212 D36 -1.99790 0.00000 -0.00019 -0.00020 -0.00039 -1.99829 D37 -3.13006 0.00000 -0.00003 0.00007 0.00004 -3.13002 D38 -0.00173 0.00000 0.00003 -0.00007 -0.00005 -0.00178 D39 0.00790 0.00000 -0.00002 0.00012 0.00010 0.00799 D40 3.13623 0.00000 0.00003 -0.00003 0.00001 3.13623 D41 0.92809 0.00000 0.00003 0.00005 0.00008 0.92817 D42 -2.23900 0.00000 -0.00001 0.00009 0.00008 -2.23893 D43 -3.09599 0.00000 0.00005 0.00002 0.00007 -3.09592 D44 0.02010 0.00000 0.00002 0.00005 0.00007 0.02017 D45 -1.10941 0.00000 0.00006 0.00001 0.00007 -1.10934 D46 2.00668 0.00000 0.00002 0.00005 0.00007 2.00675 D47 -0.99912 0.00000 -0.00001 -0.00009 -0.00010 -0.99922 D48 1.04301 0.00000 -0.00005 -0.00011 -0.00016 1.04285 D49 -3.12215 0.00000 -0.00004 -0.00011 -0.00016 -3.12231 D50 -0.06245 0.00000 0.00006 0.00014 0.00019 -0.06225 D51 1.88147 0.00001 0.00010 0.00016 0.00026 1.88173 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-9.803727D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1011 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6789 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2188 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1501 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9842 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8274 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0148 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0177 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0579 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3574 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6065 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0329 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3616 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5829 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0552 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7593 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3243 -DE/DX = 0.0 ! ! A18 A(4,5,19) 108.3593 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7179 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.7914 -DE/DX = 0.0 ! ! A21 A(12,5,19) 103.3241 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9781 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9709 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0327 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4199 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.6074 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.9648 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5598 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.3886 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0478 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0583 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9294 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.294 -DE/DX = 0.0 ! ! A34 A(5,19,17) 116.5622 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7362 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9842 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 60.6122 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9069 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6589 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -119.7446 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0804 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4983 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3029 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.1184 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0352 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.5938 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.8129 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8161 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -61.8389 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.5321 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -168.5674 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -53.7359 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -52.8855 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 61.946 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) 68.4563 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) -176.7122 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.094 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9031 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2589 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.5502 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -178.762 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) 0.146 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.5275 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 179.4356 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.3869 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9588 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 65.3457 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7963 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1419 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -114.4711 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3394 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) -0.0992 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4524 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) 179.6925 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1757 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2855 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3873 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1514 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -63.5645 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 114.9742 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) -57.2451 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) 59.7602 -DE/DX = 0.0 ! ! D49 D(12,5,19,17) -178.886 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) -3.5779 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) 107.8004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238199 -1.254911 1.505482 2 6 0 -0.544594 0.165119 1.161670 3 6 0 0.682411 0.839948 0.596999 4 6 0 1.313626 0.047682 -0.488007 5 6 0 0.565619 -1.253516 -0.767669 6 6 0 0.349685 -1.982314 0.542131 7 1 0 1.983755 2.526955 0.627949 8 1 0 -0.493926 -1.617258 2.493538 9 1 0 -1.011141 0.735607 1.984325 10 6 0 1.118885 2.023245 1.035550 11 6 0 2.405659 0.396528 -1.168830 12 1 0 1.009517 -1.871076 -1.573983 13 1 0 0.646445 -3.017193 0.620930 14 1 0 2.832337 -0.202041 -1.961506 15 1 0 0.635999 2.584523 1.821657 16 1 0 2.949500 1.315102 -0.992001 17 16 0 -1.721194 0.062908 -0.300042 18 8 0 -1.837390 1.406155 -0.849512 19 8 0 -0.742794 -0.924379 -1.282581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.461970 1.509897 0.000000 4 C 2.842342 2.487611 1.484371 0.000000 5 C 2.411088 2.639593 2.501711 1.526709 0.000000 6 C 1.342672 2.407287 2.842337 2.472094 1.514381 7 H 4.473215 3.500811 2.130833 2.800220 4.272099 8 H 1.083026 2.225602 3.319411 3.863790 3.448248 9 H 2.188353 1.104483 2.191729 3.462688 3.743829 10 C 3.578941 2.497139 1.335301 2.502399 3.780856 11 C 4.107211 3.766799 2.506863 1.333323 2.503862 12 H 3.379284 3.747685 3.488526 2.225636 1.108407 13 H 2.161173 3.440652 3.857384 3.326910 2.246174 14 H 4.749393 4.614402 3.500554 2.130738 2.769270 15 H 3.950372 2.771804 2.132013 3.497040 4.630347 16 H 4.796229 4.262564 2.808983 2.129894 3.511554 17 S 2.682506 1.879212 2.680632 3.040673 2.679770 18 O 3.896753 2.693761 2.960132 3.450368 3.585388 19 O 2.852571 2.683403 2.945654 2.409380 1.444095 6 7 8 9 10 6 C 0.000000 7 H 4.796984 0.000000 8 H 2.157066 5.176275 0.000000 9 H 3.364352 3.744074 2.462272 0.000000 10 C 4.108483 1.080677 4.240301 2.663681 0.000000 11 C 3.579568 2.818713 5.086833 4.661747 3.026763 12 H 2.219389 5.014012 4.343902 4.851743 4.689068 13 H 1.079468 5.703160 2.601331 4.323187 5.079481 14 H 3.949827 3.856526 5.737097 5.587584 4.107330 15 H 4.751332 1.801305 4.402626 2.481536 1.079896 16 H 4.470520 2.241760 5.710070 4.988087 2.821982 17 S 3.029971 4.545255 3.483279 2.484960 3.700375 18 O 4.266344 4.247380 4.703393 3.027037 3.560031 19 O 2.375354 4.795404 3.847218 3.674266 4.186653 11 12 13 14 15 11 C 0.000000 12 H 2.693582 0.000000 13 H 4.236929 2.502608 0.000000 14 H 1.081052 2.501704 4.401384 0.000000 15 H 4.106341 5.614467 5.728968 5.186633 0.000000 16 H 1.082040 3.775442 5.164725 1.804270 3.857511 17 S 4.230486 3.580503 3.992609 4.854411 4.051728 18 O 4.373189 4.401134 5.281823 5.062527 3.826401 19 O 3.416210 2.012895 3.151700 3.710024 4.883621 16 17 18 19 16 H 0.000000 17 S 4.884893 0.000000 18 O 4.789876 1.455930 0.000000 19 O 4.328134 1.702171 2.610953 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 0.350166 0.985791 1.704412 2 6 0 0.458128 -0.401705 1.164255 3 6 0 -0.852535 -0.821534 0.543212 4 6 0 -1.375750 0.189835 -0.409016 5 6 0 -0.458813 1.404712 -0.527942 6 6 0 -0.138301 1.910970 0.862858 7 1 0 -2.371618 -2.306519 0.376917 8 1 0 0.658350 1.171285 2.725959 9 1 0 0.847022 -1.137262 1.890616 10 6 0 -1.443901 -1.984390 0.827958 11 6 0 -2.508883 0.087739 -1.104240 12 1 0 -0.818761 2.181175 -1.232292 13 1 0 -0.290705 2.955607 1.088152 14 1 0 -2.854286 0.841378 -1.798069 15 1 0 -1.037766 -2.708082 1.518971 16 1 0 -3.171944 -0.764947 -1.040305 17 16 0 1.629621 -0.258657 -0.298132 18 8 0 1.558506 -1.516993 -1.027011 19 8 0 0.789633 0.976665 -1.114089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570634 1.1201701 0.9693131 ********************************************************************** 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 -- -1.17309 -1.11265 -1.03892 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79888 -0.78177 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63743 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52784 -0.51911 -0.50480 -0.49429 Alpha occ. eigenvalues -- -0.47267 -0.46708 -0.45290 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00173 0.01788 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18332 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22816 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414613 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047177 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250178 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.837230 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821085 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360137 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851079 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835806 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843085 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822585 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652738 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572383 Mulliken charges: 1 1 C -0.095665 2 C -0.414613 3 C 0.087743 4 C -0.047177 5 C 0.156562 6 C -0.250178 7 H 0.162770 8 H 0.149666 9 H 0.178915 10 C -0.360137 11 C -0.311728 12 H 0.148921 13 H 0.164194 14 H 0.156915 15 H 0.160813 16 H 0.160703 17 S 1.177415 18 O -0.652738 19 O -0.572383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054001 2 C -0.235698 3 C 0.087743 4 C -0.047177 5 C 0.305483 6 C -0.085984 10 C -0.036554 11 C 0.005891 17 S 1.177415 18 O -0.652738 19 O -0.572383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7542 Y= 1.5143 Z= 3.5021 Tot= 3.8893 N-N= 3.528279099353D+02 E-N=-6.337279515300D+02 KE=-3.453666024585D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |exercise3_exo_product_pm6_alternate||0,1|C,-0.2381987419,-1.254910571 4,1.5054822855|C,-0.5445939384,0.1651187836,1.1616702839|C,0.682410574 9,0.8399483146,0.5969994509|C,1.3136255158,0.0476817905,-0.4880074233| C,0.5656193358,-1.2535164112,-0.7676694662|C,0.3496846383,-1.982313924 ,0.5421308381|H,1.9837553856,2.5269550006,0.6279494592|H,-0.4939256543 ,-1.6172581495,2.4935375631|H,-1.0111413808,0.7356069689,1.984324791|C ,1.1188846277,2.0232453114,1.0355498413|C,2.4056593183,0.3965277488,-1 .1688304234|H,1.0095172735,-1.8710755901,-1.5739826566|H,0.6464451245, -3.0171933824,0.620929577|H,2.8323373424,-0.2020406904,-1.9615062036|H ,0.6359985127,2.5845227114,1.8216569744|H,2.9494999594,1.3151019698,-0 .992000911|S,-1.7211940496,0.0629081308,-0.3000416354|O,-1.8373904306, 1.4061551688,-0.8495122044|O,-0.7427941832,-0.9243787902,-1.2825806504 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=3.530e-009|RMS F=1.143e-005|Dipole=0.4072504,-0.7307044,1.2812784|PG=C01 [X(C8H8O2S1) ]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:52:44 2017. 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.chk" ----------------------------------- exercise3_exo_product_pm6_alternate ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2381987419,-1.2549105714,1.5054822855 C,0,-0.5445939384,0.1651187836,1.1616702839 C,0,0.6824105749,0.8399483146,0.5969994509 C,0,1.3136255158,0.0476817905,-0.4880074233 C,0,0.5656193358,-1.2535164112,-0.7676694662 C,0,0.3496846383,-1.982313924,0.5421308381 H,0,1.9837553856,2.5269550006,0.6279494592 H,0,-0.4939256543,-1.6172581495,2.4935375631 H,0,-1.0111413808,0.7356069689,1.984324791 C,0,1.1188846277,2.0232453114,1.0355498413 C,0,2.4056593183,0.3965277488,-1.1688304234 H,0,1.0095172735,-1.8710755901,-1.5739826566 H,0,0.6464451245,-3.0171933824,0.620929577 H,0,2.8323373424,-0.2020406904,-1.9615062036 H,0,0.6359985127,2.5845227114,1.8216569744 H,0,2.9494999594,1.3151019698,-0.992000911 S,0,-1.7211940496,0.0629081308,-0.3000416354 O,0,-1.8373904306,1.4061551688,-0.8495122044 O,0,-0.7427941832,-0.9243787902,-1.2825806504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.4441 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1011 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6789 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2188 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1501 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9842 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.8274 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0148 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.0177 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.0579 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3574 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6065 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0329 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3616 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5829 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0552 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7593 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3243 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 108.3593 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.7179 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 106.7914 calculate D2E/DX2 analytically ! ! A21 A(12,5,19) 103.3241 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9781 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9709 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0327 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4199 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.6074 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.9648 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5598 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.3886 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 113.0478 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 107.0583 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.9294 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.294 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 116.5622 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.7362 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.9842 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 60.6122 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.9069 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.6589 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -119.7446 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0804 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 179.4983 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.3029 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.1184 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.0352 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -130.5938 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 178.8129 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -1.8161 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -61.8389 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 117.5321 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -168.5674 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -53.7359 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -52.8855 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) 61.946 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) 68.4563 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) -176.7122 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.094 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.9031 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.2589 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.5502 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -178.762 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) 0.146 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.5275 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) 179.4356 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -50.3869 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 179.9588 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 65.3457 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 129.7963 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 0.1419 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,19) -114.4711 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.3394 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) -0.0992 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.4524 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) 179.6925 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 53.1757 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -128.2855 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -177.3873 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 1.1514 calculate D2E/DX2 analytically ! ! D45 D(19,5,6,1) -63.5645 calculate D2E/DX2 analytically ! ! D46 D(19,5,6,13) 114.9742 calculate D2E/DX2 analytically ! ! D47 D(4,5,19,17) -57.2451 calculate D2E/DX2 analytically ! ! D48 D(6,5,19,17) 59.7602 calculate D2E/DX2 analytically ! ! D49 D(12,5,19,17) -178.886 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) -3.5779 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) 107.8004 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 -0.238199 -1.254911 1.505482 2 6 0 -0.544594 0.165119 1.161670 3 6 0 0.682411 0.839948 0.596999 4 6 0 1.313626 0.047682 -0.488007 5 6 0 0.565619 -1.253516 -0.767669 6 6 0 0.349685 -1.982314 0.542131 7 1 0 1.983755 2.526955 0.627949 8 1 0 -0.493926 -1.617258 2.493538 9 1 0 -1.011141 0.735607 1.984325 10 6 0 1.118885 2.023245 1.035550 11 6 0 2.405659 0.396528 -1.168830 12 1 0 1.009517 -1.871076 -1.573983 13 1 0 0.646445 -3.017193 0.620930 14 1 0 2.832337 -0.202041 -1.961506 15 1 0 0.635999 2.584523 1.821657 16 1 0 2.949500 1.315102 -0.992001 17 16 0 -1.721194 0.062908 -0.300042 18 8 0 -1.837390 1.406155 -0.849512 19 8 0 -0.742794 -0.924379 -1.282581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.461970 1.509897 0.000000 4 C 2.842342 2.487611 1.484371 0.000000 5 C 2.411088 2.639593 2.501711 1.526709 0.000000 6 C 1.342672 2.407287 2.842337 2.472094 1.514381 7 H 4.473215 3.500811 2.130833 2.800220 4.272099 8 H 1.083026 2.225602 3.319411 3.863790 3.448248 9 H 2.188353 1.104483 2.191729 3.462688 3.743829 10 C 3.578941 2.497139 1.335301 2.502399 3.780856 11 C 4.107211 3.766799 2.506863 1.333323 2.503862 12 H 3.379284 3.747685 3.488526 2.225636 1.108407 13 H 2.161173 3.440652 3.857384 3.326910 2.246174 14 H 4.749393 4.614402 3.500554 2.130738 2.769270 15 H 3.950372 2.771804 2.132013 3.497040 4.630347 16 H 4.796229 4.262564 2.808983 2.129894 3.511554 17 S 2.682506 1.879212 2.680632 3.040673 2.679770 18 O 3.896753 2.693761 2.960132 3.450368 3.585388 19 O 2.852571 2.683403 2.945654 2.409380 1.444095 6 7 8 9 10 6 C 0.000000 7 H 4.796984 0.000000 8 H 2.157066 5.176275 0.000000 9 H 3.364352 3.744074 2.462272 0.000000 10 C 4.108483 1.080677 4.240301 2.663681 0.000000 11 C 3.579568 2.818713 5.086833 4.661747 3.026763 12 H 2.219389 5.014012 4.343902 4.851743 4.689068 13 H 1.079468 5.703160 2.601331 4.323187 5.079481 14 H 3.949827 3.856526 5.737097 5.587584 4.107330 15 H 4.751332 1.801305 4.402626 2.481536 1.079896 16 H 4.470520 2.241760 5.710070 4.988087 2.821982 17 S 3.029971 4.545255 3.483279 2.484960 3.700375 18 O 4.266344 4.247380 4.703393 3.027037 3.560031 19 O 2.375354 4.795404 3.847218 3.674266 4.186653 11 12 13 14 15 11 C 0.000000 12 H 2.693582 0.000000 13 H 4.236929 2.502608 0.000000 14 H 1.081052 2.501704 4.401384 0.000000 15 H 4.106341 5.614467 5.728968 5.186633 0.000000 16 H 1.082040 3.775442 5.164725 1.804270 3.857511 17 S 4.230486 3.580503 3.992609 4.854411 4.051728 18 O 4.373189 4.401134 5.281823 5.062527 3.826401 19 O 3.416210 2.012895 3.151700 3.710024 4.883621 16 17 18 19 16 H 0.000000 17 S 4.884893 0.000000 18 O 4.789876 1.455930 0.000000 19 O 4.328134 1.702171 2.610953 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 0.350166 0.985791 1.704412 2 6 0 0.458128 -0.401705 1.164255 3 6 0 -0.852535 -0.821534 0.543212 4 6 0 -1.375750 0.189835 -0.409016 5 6 0 -0.458813 1.404712 -0.527942 6 6 0 -0.138301 1.910970 0.862858 7 1 0 -2.371618 -2.306519 0.376917 8 1 0 0.658350 1.171285 2.725959 9 1 0 0.847022 -1.137262 1.890616 10 6 0 -1.443901 -1.984390 0.827958 11 6 0 -2.508883 0.087739 -1.104240 12 1 0 -0.818761 2.181175 -1.232292 13 1 0 -0.290705 2.955607 1.088152 14 1 0 -2.854286 0.841378 -1.798069 15 1 0 -1.037766 -2.708082 1.518971 16 1 0 -3.171944 -0.764947 -1.040305 17 16 0 1.629621 -0.258657 -0.298132 18 8 0 1.558506 -1.516993 -1.027011 19 8 0 0.789633 0.976665 -1.114089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570634 1.1201701 0.9693131 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 352.8279099353 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: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 3\exercise3_exo_product_pm6_alternate.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) = -0.323588720785E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11265 -1.03892 -1.01204 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79888 -0.78177 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63743 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52784 -0.51911 -0.50480 -0.49429 Alpha occ. eigenvalues -- -0.47267 -0.46708 -0.45290 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00173 0.01788 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18332 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22816 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414613 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047177 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250178 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.837230 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850334 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821085 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360137 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851079 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835806 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843085 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822585 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652738 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572383 Mulliken charges: 1 1 C -0.095665 2 C -0.414613 3 C 0.087743 4 C -0.047177 5 C 0.156562 6 C -0.250178 7 H 0.162770 8 H 0.149666 9 H 0.178915 10 C -0.360137 11 C -0.311728 12 H 0.148921 13 H 0.164194 14 H 0.156915 15 H 0.160813 16 H 0.160703 17 S 1.177415 18 O -0.652738 19 O -0.572383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054001 2 C -0.235698 3 C 0.087743 4 C -0.047177 5 C 0.305483 6 C -0.085984 10 C -0.036554 11 C 0.005891 17 S 1.177415 18 O -0.652738 19 O -0.572383 APT charges: 1 1 C -0.051634 2 C -0.547073 3 C 0.177813 4 C -0.046912 5 C 0.368562 6 C -0.365487 7 H 0.175470 8 H 0.173203 9 H 0.170798 10 C -0.468838 11 C -0.393261 12 H 0.104680 13 H 0.202668 14 H 0.202094 15 H 0.205945 16 H 0.170095 17 S 1.409520 18 O -0.714673 19 O -0.772963 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121569 2 C -0.376276 3 C 0.177813 4 C -0.046912 5 C 0.473242 6 C -0.162819 10 C -0.087423 11 C -0.021072 17 S 1.409520 18 O -0.714673 19 O -0.772963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7542 Y= 1.5143 Z= 3.5021 Tot= 3.8893 N-N= 3.528279099353D+02 E-N=-6.337279515295D+02 KE=-3.453666024593D+01 Exact polarizability: 89.146 -7.455 110.085 9.815 -12.800 79.840 Approx polarizability: 63.242 -7.791 92.962 9.991 -9.850 63.891 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 --- -0.5618 -0.1590 -0.0328 0.5790 1.1594 1.5492 Low frequencies --- 55.6823 111.1535 177.5532 Diagonal vibrational polarizability: 31.2246272 11.5871973 24.3968441 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 -- 55.6823 111.1535 177.5532 Red. masses -- 4.0848 6.3264 5.3447 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3175 4.3184 4.9716 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.04 -0.02 0.13 0.02 0.16 0.00 0.04 2 6 0.04 -0.02 0.00 0.02 0.11 0.09 -0.01 0.01 0.02 3 6 -0.01 0.01 0.06 0.10 0.01 0.00 -0.03 0.05 0.03 4 6 0.06 -0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 0.08 5 6 -0.01 0.02 0.06 0.02 0.03 0.00 -0.08 0.08 0.13 6 6 -0.02 -0.03 0.08 -0.04 0.09 -0.01 0.16 0.04 0.08 7 1 -0.16 0.14 0.30 0.37 -0.24 -0.31 0.07 -0.03 -0.17 8 1 0.06 -0.06 0.03 -0.04 0.17 0.02 0.30 -0.02 0.00 9 1 0.07 -0.04 -0.04 0.03 0.16 0.14 0.00 -0.04 -0.04 10 6 -0.11 0.10 0.23 0.27 -0.12 -0.18 0.05 -0.03 -0.13 11 6 0.19 -0.16 -0.23 0.09 -0.06 -0.02 0.11 -0.06 -0.18 12 1 -0.04 0.03 0.10 0.03 -0.01 -0.04 -0.11 0.14 0.21 13 1 -0.04 -0.04 0.11 -0.07 0.09 -0.04 0.31 0.06 0.10 14 1 0.24 -0.21 -0.30 0.07 -0.08 -0.04 0.16 -0.08 -0.23 15 1 -0.16 0.15 0.30 0.33 -0.13 -0.22 0.11 -0.10 -0.24 16 1 0.26 -0.23 -0.33 0.12 -0.09 -0.02 0.21 -0.15 -0.36 17 16 -0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 -0.06 18 8 -0.12 0.05 -0.12 -0.41 -0.07 0.02 0.09 -0.12 0.21 19 8 0.02 0.09 0.05 0.08 0.07 0.09 -0.22 -0.07 -0.09 4 5 6 A A A Frequencies -- 226.4446 293.3249 302.7676 Red. masses -- 7.0801 6.4182 3.2792 Frc consts -- 0.2139 0.3254 0.1771 IR Inten -- 14.5768 5.3010 5.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 -0.02 -0.02 0.12 -0.01 0.13 0.06 -0.07 2 6 -0.11 -0.01 0.13 0.00 0.10 0.00 0.00 0.01 -0.01 3 6 -0.09 0.00 0.11 -0.03 0.10 0.04 0.00 0.05 0.00 4 6 -0.04 0.00 0.08 -0.10 0.08 0.04 -0.02 0.03 -0.01 5 6 0.02 -0.04 -0.02 -0.06 0.05 0.07 -0.05 0.03 0.01 6 6 0.22 0.06 -0.10 -0.20 0.10 0.07 -0.02 0.05 0.00 7 1 0.06 -0.11 -0.21 0.20 -0.16 0.16 -0.14 0.24 -0.26 8 1 0.21 0.15 -0.07 0.03 0.12 -0.03 0.32 0.10 -0.14 9 1 -0.17 0.03 0.20 -0.05 0.16 0.08 -0.05 0.02 0.03 10 6 -0.01 -0.09 -0.09 0.18 0.01 0.07 -0.13 0.08 -0.15 11 6 0.04 -0.09 -0.04 0.00 0.12 -0.12 -0.06 -0.22 0.09 12 1 -0.01 -0.07 -0.04 0.07 0.02 -0.03 -0.01 0.01 -0.03 13 1 0.46 0.13 -0.23 -0.40 0.06 0.11 -0.01 0.05 0.01 14 1 0.10 -0.15 -0.14 0.14 0.16 -0.15 -0.27 -0.37 0.03 15 1 -0.02 -0.13 -0.13 0.38 0.08 0.04 -0.28 -0.04 -0.20 16 1 0.05 -0.10 -0.03 -0.04 0.15 -0.26 0.10 -0.35 0.25 17 16 -0.04 -0.02 0.19 -0.02 -0.19 -0.03 0.01 -0.05 -0.01 18 8 -0.01 0.27 -0.31 0.24 -0.09 -0.22 0.07 -0.05 -0.01 19 8 -0.07 -0.15 -0.07 -0.04 -0.08 0.17 0.06 0.09 0.15 7 8 9 A A A Frequencies -- 345.4394 363.7248 392.4428 Red. masses -- 3.5131 6.8681 2.6570 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8963 35.0438 2.5036 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 -0.02 0.02 0.06 0.08 -0.05 2 6 -0.04 -0.04 -0.06 0.17 0.01 -0.05 0.06 0.02 0.06 3 6 -0.07 -0.05 -0.05 0.11 0.13 -0.11 0.05 -0.08 0.13 4 6 -0.09 -0.08 -0.07 -0.11 0.06 -0.06 0.05 -0.11 0.10 5 6 -0.09 -0.06 -0.01 -0.05 -0.03 0.03 -0.03 -0.08 0.00 6 6 0.02 -0.03 -0.05 -0.16 -0.11 0.10 -0.13 0.00 -0.02 7 1 0.06 -0.24 0.19 -0.06 0.32 0.00 -0.13 0.20 -0.27 8 1 0.60 0.06 -0.26 0.20 -0.02 -0.01 0.18 0.18 -0.10 9 1 -0.11 -0.06 -0.04 0.03 -0.06 -0.04 0.13 0.10 0.09 10 6 0.05 -0.08 0.09 0.02 0.19 -0.07 -0.14 -0.04 -0.08 11 6 -0.09 0.10 -0.10 -0.10 -0.02 -0.08 0.10 0.12 0.00 12 1 -0.09 -0.07 -0.02 0.11 0.05 0.03 -0.09 -0.14 -0.04 13 1 0.13 -0.01 -0.07 -0.51 -0.18 0.22 -0.30 -0.02 -0.03 14 1 0.02 0.21 -0.05 -0.17 -0.01 -0.03 0.35 0.25 0.01 15 1 0.19 0.03 0.14 0.01 0.11 -0.15 -0.37 -0.22 -0.13 16 1 -0.20 0.18 -0.20 0.00 -0.10 -0.14 -0.10 0.27 -0.14 17 16 0.01 0.03 0.05 0.19 0.01 0.10 0.02 0.02 -0.03 18 8 -0.04 0.02 0.07 -0.19 0.07 0.02 0.00 0.00 0.00 19 8 0.04 0.10 0.13 -0.16 -0.26 -0.04 -0.02 -0.01 0.00 10 11 12 A A A Frequencies -- 445.4282 470.6592 512.2091 Red. masses -- 3.3258 2.9835 3.6175 Frc consts -- 0.3888 0.3894 0.5592 IR Inten -- 12.2186 7.9536 10.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.02 0.12 -0.05 0.02 0.00 0.05 0.21 2 6 -0.02 0.00 -0.09 0.01 -0.05 0.05 -0.04 0.10 0.14 3 6 -0.15 0.05 0.14 -0.08 0.13 0.12 -0.02 0.09 0.05 4 6 -0.15 0.08 0.17 0.01 0.05 -0.01 -0.08 -0.11 -0.12 5 6 0.01 -0.04 0.00 0.07 -0.02 -0.10 -0.01 -0.16 0.05 6 6 0.03 0.03 -0.04 -0.11 -0.17 0.02 0.08 -0.08 0.03 7 1 -0.18 0.05 0.24 0.09 -0.04 -0.03 0.27 -0.13 -0.45 8 1 -0.24 -0.09 0.03 0.20 0.02 -0.02 -0.02 0.13 0.20 9 1 0.04 -0.02 -0.13 0.01 -0.11 -0.02 -0.01 0.04 0.04 10 6 -0.01 -0.07 -0.01 0.06 0.03 -0.02 0.01 0.05 -0.03 11 6 -0.01 -0.03 -0.05 0.00 -0.01 0.00 -0.14 0.00 -0.07 12 1 0.05 -0.09 -0.08 0.07 0.05 -0.03 0.02 -0.10 0.08 13 1 0.10 0.04 -0.07 -0.44 -0.24 0.13 0.24 -0.01 -0.19 14 1 0.23 -0.23 -0.39 0.19 -0.26 -0.36 -0.02 -0.01 -0.14 15 1 0.28 -0.29 -0.42 0.18 -0.01 -0.13 -0.24 0.22 0.28 16 1 -0.12 0.06 0.09 -0.18 0.16 0.40 -0.31 0.14 0.04 17 16 0.13 0.03 -0.05 -0.09 0.01 0.02 0.04 0.03 -0.10 18 8 -0.05 -0.01 0.02 0.03 0.01 0.01 0.01 -0.01 -0.02 19 8 0.07 0.00 0.05 0.08 0.06 -0.11 0.05 -0.03 0.04 13 14 15 A A A Frequencies -- 562.0155 614.5792 618.2781 Red. masses -- 2.7374 1.8410 1.2962 Frc consts -- 0.5094 0.4097 0.2919 IR Inten -- 9.0258 6.2979 5.1398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.04 0.09 0.10 0.02 0.00 0.02 2 6 0.14 -0.06 0.07 -0.04 0.10 -0.02 -0.02 0.00 0.04 3 6 0.15 0.05 0.00 0.00 -0.05 -0.06 -0.03 0.03 0.05 4 6 -0.05 -0.03 0.02 0.01 -0.07 -0.07 -0.05 0.03 0.04 5 6 -0.10 -0.04 -0.06 0.06 -0.06 0.05 0.02 -0.03 -0.03 6 6 0.07 -0.08 -0.11 0.00 0.03 0.07 -0.02 -0.06 -0.02 7 1 -0.21 0.48 0.25 -0.38 0.27 0.52 -0.02 0.02 0.04 8 1 -0.24 0.02 0.04 0.12 0.05 0.08 0.02 0.05 0.01 9 1 0.14 -0.04 0.08 -0.05 0.10 0.00 -0.01 -0.02 0.02 10 6 0.06 0.12 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 11 6 -0.03 0.02 -0.04 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 12 1 -0.13 -0.06 -0.07 0.01 -0.02 0.12 0.05 -0.04 -0.05 13 1 0.32 -0.02 -0.19 -0.08 0.04 -0.01 -0.11 -0.07 -0.03 14 1 0.12 0.08 -0.07 -0.03 -0.01 -0.01 -0.34 0.29 0.47 15 1 0.16 -0.16 -0.39 0.28 -0.29 -0.45 0.07 -0.05 -0.10 16 1 -0.14 0.11 -0.10 -0.09 0.03 0.05 0.34 -0.32 -0.54 17 16 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.00 0.01 -0.01 18 8 0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 -0.02 0.05 0.09 0.03 0.02 -0.07 0.06 0.01 -0.03 16 17 18 A A A Frequencies -- 630.4142 697.9827 751.3052 Red. masses -- 6.4466 3.5322 4.8000 Frc consts -- 1.5095 1.0139 1.5963 IR Inten -- 59.7603 47.3563 3.1230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.05 -0.04 -0.03 0.00 -0.01 -0.04 -0.06 2 6 0.07 0.04 -0.06 -0.15 -0.10 0.28 0.05 0.01 -0.15 3 6 0.00 0.02 0.07 -0.03 0.02 -0.01 -0.18 0.17 0.28 4 6 -0.09 -0.06 0.04 0.10 0.03 -0.09 0.21 -0.17 -0.27 5 6 -0.07 0.00 0.00 -0.09 0.11 -0.04 -0.04 0.02 0.01 6 6 0.04 0.00 0.02 -0.06 -0.05 -0.03 0.03 0.05 0.02 7 1 0.16 -0.04 -0.33 -0.14 0.01 0.32 0.03 0.02 -0.07 8 1 -0.25 -0.07 0.13 0.35 0.26 -0.16 -0.25 -0.22 0.05 9 1 0.04 0.06 0.01 -0.30 -0.07 0.34 0.16 -0.04 -0.23 10 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.02 11 6 -0.06 -0.01 -0.04 0.05 0.03 0.03 0.02 0.01 0.04 12 1 -0.47 0.05 0.25 -0.09 0.15 0.01 -0.08 0.05 0.06 13 1 0.07 0.02 -0.01 0.27 0.01 -0.04 0.13 0.05 0.06 14 1 0.05 0.10 0.01 -0.04 -0.03 0.02 -0.20 0.22 0.37 15 1 -0.24 0.05 0.17 0.28 -0.06 -0.20 0.21 -0.19 -0.34 16 1 -0.12 0.03 -0.22 0.07 0.02 0.18 0.02 0.01 0.02 17 16 0.12 -0.15 0.12 0.12 -0.01 -0.05 0.01 -0.01 0.02 18 8 0.00 -0.09 -0.03 -0.01 -0.03 -0.02 -0.01 0.00 0.01 19 8 -0.10 0.37 -0.26 -0.09 0.04 -0.03 -0.10 -0.03 0.07 19 20 21 A A A Frequencies -- 821.2893 837.5967 864.4302 Red. masses -- 2.3182 3.9200 1.8657 Frc consts -- 0.9213 1.6204 0.8214 IR Inten -- 14.0379 3.1092 15.1078 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.07 0.13 0.09 0.18 -0.05 0.00 0.06 2 6 0.07 -0.08 0.14 0.03 0.14 -0.06 0.09 0.04 -0.03 3 6 0.02 -0.06 0.05 -0.06 -0.08 -0.05 0.02 -0.07 0.07 4 6 -0.06 0.00 -0.09 0.05 0.08 0.00 -0.03 0.06 -0.05 5 6 0.05 0.10 0.00 -0.08 0.07 -0.16 -0.01 0.11 -0.05 6 6 0.09 0.10 0.00 0.09 -0.20 -0.12 -0.07 -0.03 0.03 7 1 -0.04 0.03 -0.01 -0.08 -0.24 0.14 -0.02 0.13 -0.12 8 1 -0.52 -0.03 0.12 -0.42 0.13 0.32 0.41 0.12 -0.10 9 1 0.06 0.03 0.23 0.04 0.08 -0.12 0.33 0.07 -0.11 10 6 -0.02 -0.08 0.04 -0.08 -0.10 0.00 0.00 -0.09 0.05 11 6 -0.12 0.00 -0.08 0.08 0.05 0.02 -0.05 0.03 -0.06 12 1 0.12 0.14 0.01 -0.05 0.12 -0.12 0.19 0.18 -0.05 13 1 -0.51 -0.06 0.33 -0.35 -0.25 -0.12 0.51 0.08 -0.08 14 1 -0.20 -0.07 -0.10 -0.09 -0.09 -0.03 -0.24 -0.10 -0.09 15 1 -0.13 -0.20 -0.02 0.02 -0.01 0.05 -0.27 -0.27 0.00 16 1 -0.12 0.00 -0.01 0.22 -0.07 0.18 0.06 -0.06 0.07 17 16 0.00 0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 0.02 0.12 0.03 -0.03 -0.02 22 23 24 A A A Frequencies -- 932.0505 948.8253 966.8447 Red. masses -- 1.7884 1.5848 1.5878 Frc consts -- 0.9154 0.8406 0.8745 IR Inten -- 7.2878 9.8282 3.1995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.03 -0.03 -0.01 -0.14 -0.02 0.05 2 6 -0.08 0.05 -0.03 -0.12 0.02 -0.05 0.06 -0.02 0.01 3 6 0.02 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.01 4 6 -0.01 -0.05 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 5 6 -0.02 0.15 -0.09 0.00 -0.05 0.01 0.02 -0.02 0.00 6 6 0.05 -0.02 0.00 0.06 -0.01 -0.03 0.12 0.04 -0.05 7 1 0.01 0.18 -0.08 0.05 0.52 -0.26 -0.01 -0.19 0.09 8 1 0.18 -0.05 -0.01 0.13 -0.10 -0.05 0.63 0.19 -0.23 9 1 -0.12 -0.01 -0.05 -0.26 -0.02 0.01 0.26 0.00 -0.09 10 6 0.03 0.00 0.02 0.11 0.00 0.08 -0.04 0.01 -0.03 11 6 -0.03 -0.12 0.05 0.02 0.06 -0.02 -0.01 0.01 -0.01 12 1 0.11 0.15 -0.11 -0.09 -0.07 0.03 -0.05 -0.03 0.01 13 1 -0.13 -0.10 0.26 -0.30 -0.08 0.03 -0.53 -0.09 0.12 14 1 0.47 0.26 0.15 -0.21 -0.13 -0.07 -0.06 -0.02 -0.01 15 1 -0.11 -0.10 -0.02 -0.37 -0.33 -0.06 0.14 0.13 0.02 16 1 -0.41 0.20 -0.38 0.21 -0.09 0.19 0.02 -0.01 0.03 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.02 -0.03 0.01 -0.03 0.01 0.02 -0.03 0.02 0.02 25 26 27 A A A Frequencies -- 1029.6098 1035.8318 1042.0029 Red. masses -- 1.3844 3.1544 1.4136 Frc consts -- 0.8647 1.9941 0.9043 IR Inten -- 14.9880 67.5614 132.1126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.00 -0.01 2 6 -0.01 -0.01 0.01 0.04 -0.06 -0.01 0.01 -0.01 -0.01 3 6 -0.03 0.03 0.04 -0.02 0.00 -0.02 0.00 -0.01 -0.01 4 6 0.01 0.00 -0.02 -0.03 0.06 0.01 0.02 -0.01 -0.04 5 6 0.03 -0.01 -0.01 0.29 -0.08 -0.07 0.06 -0.01 0.01 6 6 -0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 -0.02 -0.01 7 1 -0.34 0.30 0.49 0.03 0.05 -0.08 0.10 -0.07 -0.16 8 1 -0.01 0.00 0.00 0.09 0.04 -0.03 0.02 0.05 -0.03 9 1 0.05 -0.04 -0.06 -0.15 -0.06 0.09 -0.06 0.03 0.06 10 6 0.09 -0.07 -0.12 0.01 -0.02 0.03 -0.02 0.02 0.04 11 6 -0.03 0.02 0.04 0.02 -0.10 -0.04 -0.08 0.05 0.12 12 1 0.03 0.01 0.00 0.45 0.13 0.00 0.09 0.11 0.10 13 1 0.01 0.01 -0.04 0.09 0.11 -0.44 0.01 0.01 -0.12 14 1 0.10 -0.07 -0.13 0.00 0.26 0.33 0.37 -0.26 -0.45 15 1 -0.34 0.28 0.50 -0.08 -0.10 -0.02 0.08 -0.11 -0.15 16 1 0.08 -0.08 -0.15 -0.32 0.20 0.06 0.28 -0.27 -0.52 17 16 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 19 8 -0.02 0.01 0.01 -0.20 0.08 0.08 -0.04 0.01 0.02 28 29 30 A A A Frequencies -- 1060.9180 1073.9777 1091.8727 Red. masses -- 2.0691 2.3451 1.9604 Frc consts -- 1.3721 1.5937 1.3770 IR Inten -- 9.6039 139.0342 118.1764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.09 0.01 0.04 -0.01 -0.03 -0.04 -0.03 2 6 0.01 0.09 -0.03 -0.02 -0.05 0.02 0.06 0.06 -0.04 3 6 -0.01 0.00 0.01 -0.03 0.01 -0.03 0.00 0.00 0.03 4 6 0.00 0.02 0.00 0.01 0.03 -0.02 -0.01 -0.01 0.01 5 6 0.01 0.02 0.15 -0.01 0.01 0.12 0.03 -0.02 -0.02 6 6 0.01 -0.12 -0.10 -0.01 -0.03 -0.08 0.01 -0.04 0.01 7 1 -0.03 0.00 0.04 0.00 0.13 -0.05 -0.05 -0.06 0.09 8 1 -0.08 0.27 -0.13 -0.16 0.39 -0.03 0.11 -0.17 -0.04 9 1 -0.05 0.35 0.28 0.23 -0.34 -0.42 -0.45 0.44 0.64 10 6 0.00 -0.01 -0.01 0.03 -0.01 0.02 -0.01 -0.01 -0.03 11 6 0.01 -0.03 -0.01 0.01 -0.04 0.01 0.00 0.01 -0.01 12 1 0.02 0.44 0.60 0.10 0.27 0.33 0.11 0.02 -0.03 13 1 0.00 -0.13 -0.01 -0.14 0.02 -0.32 0.11 -0.06 0.20 14 1 0.01 0.08 0.10 0.10 0.09 0.08 -0.05 -0.01 0.01 15 1 -0.02 0.03 0.04 -0.10 -0.08 0.00 -0.01 0.08 0.08 16 1 -0.10 0.07 0.06 -0.11 0.07 -0.01 0.02 -0.01 0.03 17 16 0.00 -0.05 -0.02 0.00 0.09 0.06 -0.01 0.09 0.04 18 8 0.00 0.10 0.05 -0.01 -0.17 -0.10 0.00 -0.15 -0.09 19 8 0.03 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1118.4751 1145.9408 1195.4673 Red. masses -- 1.7400 1.1681 1.4574 Frc consts -- 1.2825 0.9037 1.2272 IR Inten -- 52.2875 3.5710 5.9971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 0.06 0.05 0.03 -0.01 -0.04 0.00 -0.04 3 6 0.04 -0.02 0.00 -0.05 0.01 -0.04 0.09 -0.02 0.07 4 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.03 -0.12 0.04 5 6 0.08 -0.03 -0.01 0.06 0.01 0.03 -0.03 0.01 0.01 6 6 0.00 -0.04 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.02 7 1 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 -0.10 0.06 8 1 -0.09 -0.08 -0.03 -0.12 0.62 -0.08 -0.04 0.10 0.00 9 1 0.73 0.29 -0.21 -0.22 -0.21 -0.10 -0.32 -0.31 -0.18 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.02 0.03 -0.03 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 12 1 0.16 -0.04 -0.08 -0.12 -0.30 -0.22 0.71 0.30 -0.06 13 1 0.17 -0.10 0.39 0.22 -0.09 0.51 0.01 -0.01 0.09 14 1 -0.04 -0.03 -0.03 -0.01 -0.01 -0.01 -0.15 -0.08 -0.05 15 1 0.12 0.07 -0.03 -0.06 -0.06 -0.01 0.15 0.14 0.01 16 1 0.03 -0.02 0.01 0.01 -0.01 0.01 0.11 -0.06 0.12 17 16 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.06 0.03 0.02 -0.02 0.01 0.00 -0.01 0.03 -0.01 34 35 36 A A A Frequencies -- 1198.6067 1225.4027 1258.0451 Red. masses -- 1.5041 2.2679 1.8272 Frc consts -- 1.2732 2.0065 1.7039 IR Inten -- 20.6145 13.8792 41.9066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 0.01 -0.02 -0.04 -0.07 2 6 0.02 0.00 0.00 -0.05 0.01 -0.03 0.08 0.19 0.13 3 6 -0.05 0.01 -0.03 0.06 -0.01 0.05 -0.01 0.00 -0.02 4 6 0.03 0.06 -0.05 -0.02 -0.09 0.02 0.01 0.04 -0.02 5 6 -0.10 -0.02 0.13 0.13 0.21 0.13 0.01 -0.02 0.05 6 6 0.03 -0.02 -0.01 -0.03 -0.08 -0.06 -0.01 -0.01 -0.06 7 1 0.00 0.05 -0.02 0.00 -0.02 0.02 -0.02 -0.21 0.13 8 1 -0.03 0.02 0.00 0.04 -0.13 0.01 0.14 -0.61 0.00 9 1 0.13 0.22 0.16 -0.06 0.02 0.01 -0.27 -0.47 -0.34 10 6 0.01 -0.02 0.02 -0.02 0.02 -0.02 -0.02 -0.02 0.00 11 6 0.01 -0.02 0.02 -0.03 0.02 -0.03 0.00 -0.01 0.01 12 1 0.61 -0.29 -0.58 -0.33 -0.45 -0.35 0.01 -0.05 -0.01 13 1 -0.11 -0.01 -0.16 -0.12 0.03 -0.54 0.01 -0.03 0.02 14 1 0.14 0.07 0.03 -0.23 -0.14 -0.08 0.06 0.03 0.01 15 1 -0.07 -0.07 -0.01 0.13 0.12 0.01 -0.17 -0.16 -0.04 16 1 -0.03 0.02 -0.01 -0.10 0.05 -0.05 -0.02 0.01 -0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 -0.01 0.04 -0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.4408 1312.6894 1330.4731 Red. masses -- 2.2531 2.4323 1.1568 Frc consts -- 2.2831 2.4694 1.2065 IR Inten -- 16.4171 0.2801 18.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 0.07 0.00 0.04 0.01 0.00 -0.01 -0.01 2 6 0.01 -0.13 -0.02 -0.09 -0.04 -0.08 0.03 0.03 0.02 3 6 -0.03 0.00 -0.02 0.18 -0.03 0.14 -0.04 -0.03 -0.01 4 6 0.00 -0.01 0.00 0.06 0.20 -0.08 0.04 0.02 0.01 5 6 0.03 0.01 0.09 -0.02 -0.08 0.03 -0.02 -0.02 -0.01 6 6 -0.05 -0.04 -0.18 0.00 -0.01 -0.02 0.00 0.01 0.01 7 1 0.00 0.16 -0.10 0.03 -0.42 0.26 -0.05 0.43 -0.28 8 1 0.18 -0.60 0.12 -0.04 0.10 0.00 0.01 -0.03 0.00 9 1 0.09 0.03 0.06 -0.16 -0.07 -0.04 -0.05 -0.07 -0.04 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.04 0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.04 0.00 0.03 12 1 0.04 -0.01 0.02 -0.14 -0.15 -0.02 0.06 0.04 0.02 13 1 0.22 -0.13 0.58 0.05 -0.05 0.20 -0.01 0.00 0.00 14 1 0.04 0.02 0.01 -0.24 -0.17 -0.06 -0.38 -0.29 -0.08 15 1 0.08 0.06 0.03 -0.14 -0.11 -0.03 0.39 0.27 0.10 16 1 0.02 -0.02 0.03 -0.37 0.26 -0.41 -0.28 0.23 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8106 1736.8768 1790.9095 Red. masses -- 1.4490 8.5761 9.7418 Frc consts -- 1.5578 15.2433 18.4094 IR Inten -- 40.2006 6.4348 6.4872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.21 0.44 -0.33 0.00 -0.02 0.00 2 6 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.04 -0.03 -0.01 3 6 0.07 -0.06 0.08 0.00 0.01 -0.01 0.29 0.54 -0.12 4 6 -0.01 0.09 -0.07 0.00 -0.01 0.00 -0.25 -0.07 -0.12 5 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.21 -0.37 0.40 0.00 0.01 0.00 7 1 -0.05 0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 -0.12 8 1 -0.02 0.04 -0.01 -0.06 -0.11 -0.29 0.00 0.01 -0.01 9 1 -0.14 -0.11 -0.06 -0.03 -0.16 -0.17 0.09 0.07 0.03 10 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 0.11 11 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.21 0.03 0.13 12 1 -0.13 -0.10 -0.03 -0.02 -0.16 -0.15 -0.02 -0.04 0.01 13 1 0.00 0.00 0.00 0.03 -0.30 -0.12 0.00 0.01 0.00 14 1 0.42 0.33 0.09 0.00 0.00 0.00 0.02 -0.12 0.08 15 1 0.44 0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 0.18 16 1 0.21 -0.20 0.27 0.00 0.00 0.00 0.08 0.11 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4501 2705.4979 2720.2579 Red. masses -- 9.9224 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6672 IR Inten -- 0.5034 55.5651 39.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.05 0.04 3 6 0.08 0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.01 0.02 -0.05 0.05 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 -0.10 -0.03 -0.05 0.00 0.00 0.00 0.16 0.06 0.07 8 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.02 0.10 9 1 0.03 0.06 -0.01 -0.02 0.03 -0.03 -0.34 0.63 -0.62 10 6 -0.09 -0.19 0.05 0.00 0.00 0.00 -0.02 0.01 -0.02 11 6 -0.42 -0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.04 0.03 -0.34 0.70 -0.62 0.02 -0.03 0.03 13 1 0.00 -0.02 0.00 0.01 -0.05 -0.01 0.00 0.02 0.00 14 1 -0.10 0.18 -0.18 0.03 -0.06 0.06 0.01 -0.01 0.01 15 1 0.01 -0.10 0.07 0.00 0.00 0.00 0.07 -0.15 0.14 16 1 -0.16 -0.22 0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7105 2729.3882 2757.9253 Red. masses -- 1.0944 1.0934 1.0722 Frc consts -- 4.7833 4.7989 4.8052 IR Inten -- 78.9456 76.0474 100.3706 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 -0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 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 0.00 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 -0.01 0.03 0.00 7 1 -0.11 -0.04 -0.05 0.60 0.25 0.27 0.02 0.01 0.01 8 1 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.25 0.14 0.83 9 1 -0.03 0.06 -0.06 0.10 -0.18 0.18 0.03 -0.06 0.06 10 6 0.01 0.00 0.01 -0.06 0.02 -0.05 0.00 0.00 0.00 11 6 -0.02 -0.08 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.03 0.07 -0.06 -0.01 0.02 -0.01 0.00 -0.01 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 -0.45 -0.09 14 1 -0.25 0.43 -0.43 -0.05 0.08 -0.08 0.00 0.00 0.00 15 1 -0.03 0.07 -0.06 0.20 -0.45 0.40 0.00 0.00 0.00 16 1 0.47 0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0057 2781.0396 2789.7253 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5596 169.3986 124.2245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 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 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.01 0.02 0.25 0.09 0.12 0.52 0.18 0.25 8 1 0.13 0.07 0.43 0.01 0.00 0.03 -0.02 -0.01 -0.05 9 1 0.02 -0.04 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.03 10 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 12 1 -0.02 0.04 -0.04 -0.01 0.02 -0.02 0.01 -0.01 0.01 13 1 -0.13 0.85 0.17 -0.01 0.06 0.01 0.01 -0.07 -0.01 14 1 0.02 -0.05 0.05 -0.21 0.46 -0.42 0.10 -0.22 0.20 15 1 -0.01 0.02 -0.02 -0.12 0.22 -0.21 -0.24 0.44 -0.42 16 1 0.05 0.06 0.00 -0.37 -0.48 0.04 0.19 0.24 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.887191611.131451861.87648 X 0.99513 0.07518 0.06383 Y -0.07185 0.99601 -0.05295 Z -0.06756 0.04811 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05376 0.04652 Rotational constants (GHZ): 1.35706 1.12017 0.96931 Zero-point vibrational energy 353112.4 (Joules/Mol) 84.39590 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.11 159.92 255.46 325.80 422.03 (Kelvin) 435.61 497.01 523.32 564.64 640.87 677.17 736.95 808.61 884.24 889.56 907.02 1004.24 1080.96 1181.65 1205.11 1243.72 1341.01 1365.15 1391.07 1481.38 1490.33 1499.21 1526.42 1545.21 1570.96 1609.23 1648.75 1720.01 1724.53 1763.08 1810.04 1886.87 1888.66 1914.25 1943.51 2498.98 2576.72 2594.76 3892.60 3913.84 3918.81 3926.98 3968.03 3989.73 4001.29 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.449 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143806D-45 -45.842223 -105.555618 Total V=0 0.104792D+17 16.020329 36.888170 Vib (Bot) 0.234946D-59 -59.629032 -137.300919 Vib (Bot) 1 0.371039D+01 0.569419 1.311136 Vib (Bot) 2 0.184215D+01 0.265325 0.610933 Vib (Bot) 3 0.113216D+01 0.053909 0.124131 Vib (Bot) 4 0.871130D+00 -0.059917 -0.137964 Vib (Bot) 5 0.650764D+00 -0.186577 -0.429609 Vib (Bot) 6 0.627146D+00 -0.202631 -0.466576 Vib (Bot) 7 0.535675D+00 -0.271099 -0.624228 Vib (Bot) 8 0.502673D+00 -0.298715 -0.687816 Vib (Bot) 9 0.456670D+00 -0.340398 -0.783795 Vib (Bot) 10 0.386419D+00 -0.412941 -0.950833 Vib (Bot) 11 0.358180D+00 -0.445899 -1.026720 Vib (Bot) 12 0.317378D+00 -0.498423 -1.147662 Vib (Bot) 13 0.276002D+00 -0.559088 -1.287348 Vib (Bot) 14 0.239313D+00 -0.621034 -1.429984 Vib (Bot) 15 0.236959D+00 -0.625327 -1.439869 Vib (V=0) 0.171206D+03 2.233520 5.142869 Vib (V=0) 1 0.424392D+01 0.627768 1.445488 Vib (V=0) 2 0.240880D+01 0.381801 0.879129 Vib (V=0) 3 0.173766D+01 0.239964 0.552538 Vib (V=0) 4 0.150442D+01 0.177370 0.408410 Vib (V=0) 5 0.132067D+01 0.120793 0.278136 Vib (V=0) 6 0.130207D+01 0.114633 0.263953 Vib (V=0) 7 0.123277D+01 0.090881 0.209261 Vib (V=0) 8 0.120900D+01 0.082426 0.189793 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113192D+01 0.053815 0.123913 Vib (V=0) 11 0.111506D+01 0.047296 0.108904 Vib (V=0) 12 0.109222D+01 0.038312 0.088216 Vib (V=0) 13 0.107112D+01 0.029838 0.068704 Vib (V=0) 14 0.105432D+01 0.022972 0.052896 Vib (V=0) 15 0.105331D+01 0.022555 0.051935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714981D+06 5.854295 13.480012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001454 -0.000011582 -0.000027429 2 6 -0.000003543 0.000005572 -0.000000368 3 6 0.000006343 -0.000003221 -0.000017984 4 6 -0.000003711 0.000003067 0.000012152 5 6 0.000007992 0.000020314 -0.000025439 6 6 -0.000009255 -0.000011635 0.000046766 7 1 0.000001834 -0.000000295 0.000001762 8 1 -0.000001375 0.000003038 0.000011916 9 1 0.000002061 0.000001190 0.000007163 10 6 -0.000011385 0.000002042 0.000000985 11 6 0.000004646 -0.000005378 0.000003851 12 1 -0.000002999 -0.000004967 -0.000000146 13 1 0.000005853 0.000001011 -0.000012680 14 1 -0.000001096 0.000001736 -0.000001052 15 1 0.000003446 -0.000000916 -0.000000097 16 1 -0.000000556 -0.000000127 -0.000001663 17 16 0.000017595 0.000012742 -0.000014261 18 8 -0.000001407 -0.000024968 0.000005904 19 8 -0.000012990 0.000012378 0.000010618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046766 RMS 0.000011430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025152 RMS 0.000005268 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05752 0.08012 0.08482 0.08547 Eigenvalues --- 0.08720 0.09494 0.09670 0.09931 0.10451 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15112 Eigenvalues --- 0.15567 0.16562 0.20016 0.25078 0.25910 Eigenvalues --- 0.26108 0.26826 0.26916 0.27072 0.27924 Eigenvalues --- 0.28085 0.28589 0.30255 0.32569 0.34549 Eigenvalues --- 0.36374 0.43390 0.48689 0.64541 0.77298 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 75.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047214 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00001 0.00000 0.00003 0.00003 2.82109 R2 2.53728 -0.00001 0.00000 -0.00004 -0.00004 2.53725 R3 2.04662 0.00001 0.00000 0.00004 0.00004 2.04666 R4 2.85329 0.00000 0.00000 0.00001 0.00001 2.85330 R5 2.08717 0.00001 0.00000 0.00002 0.00002 2.08719 R6 3.55120 0.00000 0.00000 -0.00004 -0.00004 3.55116 R7 2.80506 -0.00001 0.00000 -0.00004 -0.00004 2.80502 R8 2.52335 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88506 0.00000 0.00000 -0.00002 -0.00002 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86177 0.00002 0.00000 0.00012 0.00012 2.86189 R12 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R13 2.72894 0.00000 0.00000 -0.00003 -0.00003 2.72892 R14 2.03990 0.00000 0.00000 -0.00002 -0.00002 2.03988 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75131 -0.00003 0.00000 -0.00006 -0.00006 2.75125 R20 3.21664 -0.00002 0.00000 -0.00007 -0.00007 3.21656 A1 2.02635 0.00000 0.00000 0.00003 0.00003 2.02638 A2 2.07134 -0.00001 0.00000 -0.00009 -0.00009 2.07125 A3 2.18548 0.00001 0.00000 0.00005 0.00005 2.18553 A4 1.92248 0.00000 0.00000 0.00010 0.00010 1.92258 A5 1.98940 0.00000 0.00000 -0.00005 -0.00005 1.98935 A6 1.82958 0.00000 0.00000 -0.00008 -0.00008 1.82951 A7 1.97248 0.00000 0.00000 -0.00002 -0.00002 1.97246 A8 1.81545 0.00000 0.00000 -0.00005 -0.00005 1.81540 A9 1.92087 0.00000 0.00000 0.00011 0.00011 1.92098 A10 1.96101 0.00000 0.00000 0.00003 0.00003 1.96104 A11 2.13989 -0.00001 0.00000 -0.00006 -0.00006 2.13983 A12 2.18224 0.00001 0.00000 0.00003 0.00003 2.18226 A13 1.96108 0.00000 0.00000 -0.00002 -0.00002 1.96106 A14 2.19184 0.00000 0.00000 0.00003 0.00003 2.19187 A15 2.13027 0.00000 0.00000 -0.00001 -0.00001 2.13025 A16 1.89821 0.00000 0.00000 -0.00012 -0.00012 1.89809 A17 1.99533 0.00000 0.00000 0.00008 0.00008 1.99541 A18 1.89123 0.00000 0.00000 0.00010 0.00010 1.89132 A19 2.00220 0.00000 0.00000 -0.00005 -0.00005 2.00216 A20 1.86386 0.00000 0.00000 0.00003 0.00003 1.86389 A21 1.80335 0.00000 0.00000 -0.00003 -0.00003 1.80332 A22 2.00675 -0.00001 0.00000 -0.00005 -0.00005 2.00670 A23 2.19861 0.00002 0.00000 0.00019 0.00019 2.19880 A24 2.07751 -0.00001 0.00000 -0.00014 -0.00014 2.07737 A25 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A26 2.15736 0.00000 0.00000 0.00002 0.00002 2.15738 A27 1.97161 0.00000 0.00000 -0.00002 -0.00002 1.97159 A28 2.15652 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15354 0.00000 0.00000 0.00001 0.00001 2.15355 A30 1.97306 0.00000 0.00000 -0.00001 -0.00001 1.97305 A31 1.86852 0.00001 0.00000 0.00010 0.00010 1.86861 A32 1.69174 0.00000 0.00000 -0.00002 -0.00002 1.69172 A33 1.94245 0.00000 0.00000 -0.00002 -0.00002 1.94242 A34 2.03439 0.00000 0.00000 0.00006 0.00006 2.03446 D1 -0.88551 0.00000 0.00000 0.00012 0.00012 -0.88539 D2 -3.12386 0.00000 0.00000 0.00011 0.00011 -3.12375 D3 1.05788 0.00000 0.00000 0.00007 0.00007 1.05795 D4 2.24985 0.00000 0.00000 0.00002 0.00002 2.24987 D5 0.01150 0.00000 0.00000 0.00002 0.00002 0.01152 D6 -2.08994 0.00000 0.00000 -0.00003 -0.00003 -2.08997 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D8 3.13284 0.00000 0.00000 -0.00005 -0.00005 3.13279 D9 3.11197 0.00000 0.00000 0.00011 0.00011 3.11209 D10 -0.00207 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 0.87328 0.00000 0.00000 -0.00046 -0.00046 0.87282 D12 -2.27929 0.00000 0.00000 -0.00052 -0.00052 -2.27981 D13 3.12087 0.00000 0.00000 -0.00047 -0.00047 3.12040 D14 -0.03170 0.00000 0.00000 -0.00053 -0.00053 -0.03223 D15 -1.07929 0.00000 0.00000 -0.00039 -0.00039 -1.07968 D16 2.05132 0.00000 0.00000 -0.00044 -0.00044 2.05088 D17 -2.94206 0.00000 0.00000 -0.00019 -0.00019 -2.94225 D18 -0.93787 0.00000 0.00000 -0.00020 -0.00020 -0.93807 D19 -0.92303 0.00000 0.00000 -0.00014 -0.00014 -0.92316 D20 1.08116 0.00000 0.00000 -0.00014 -0.00014 1.08102 D21 1.19479 0.00000 0.00000 -0.00014 -0.00014 1.19465 D22 -3.08421 0.00000 0.00000 -0.00014 -0.00014 -3.08435 D23 0.00164 0.00000 0.00000 0.00063 0.00063 0.00227 D24 3.13990 0.00000 0.00000 0.00080 0.00080 3.14070 D25 -3.12866 0.00000 0.00000 0.00068 0.00068 -3.12797 D26 0.00960 0.00000 0.00000 0.00086 0.00086 0.01046 D27 -3.11999 0.00000 0.00000 0.00003 0.00003 -3.11996 D28 0.00255 0.00000 0.00000 0.00010 0.00010 0.00265 D29 0.00921 0.00000 0.00000 -0.00004 -0.00004 0.00917 D30 3.13174 0.00000 0.00000 0.00003 0.00003 3.13177 D31 -0.87942 0.00000 0.00000 -0.00048 -0.00048 -0.87990 D32 3.14087 0.00000 0.00000 -0.00038 -0.00038 3.14049 D33 1.14050 0.00000 0.00000 -0.00046 -0.00046 1.14004 D34 2.26537 0.00000 0.00000 -0.00065 -0.00065 2.26472 D35 0.00248 0.00000 0.00000 -0.00055 -0.00055 0.00193 D36 -1.99790 0.00000 0.00000 -0.00062 -0.00062 -1.99852 D37 -3.13006 0.00000 0.00000 0.00000 0.00000 -3.13007 D38 -0.00173 0.00000 0.00000 -0.00006 -0.00006 -0.00180 D39 0.00790 0.00000 0.00000 0.00018 0.00018 0.00808 D40 3.13623 0.00000 0.00000 0.00012 0.00012 3.13635 D41 0.92809 0.00000 0.00000 0.00013 0.00013 0.92822 D42 -2.23900 0.00000 0.00000 0.00019 0.00019 -2.23882 D43 -3.09599 0.00000 0.00000 0.00010 0.00010 -3.09590 D44 0.02010 0.00000 0.00000 0.00016 0.00016 0.02025 D45 -1.10941 0.00000 0.00000 0.00006 0.00006 -1.10935 D46 2.00668 0.00000 0.00000 0.00012 0.00012 2.00680 D47 -0.99912 0.00000 0.00000 -0.00014 -0.00014 -0.99926 D48 1.04301 0.00000 0.00000 -0.00022 -0.00022 1.04280 D49 -3.12215 0.00000 0.00000 -0.00027 -0.00027 -3.12242 D50 -0.06245 0.00000 0.00000 0.00027 0.00027 -0.06218 D51 1.88147 0.00001 0.00000 0.00036 0.00036 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001327 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.665871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0799 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1011 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6789 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2188 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1501 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9842 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8274 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0148 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0177 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0579 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3574 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6065 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0329 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3616 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5829 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0552 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7593 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3243 -DE/DX = 0.0 ! ! A18 A(4,5,19) 108.3593 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7179 -DE/DX = 0.0 ! ! A20 A(6,5,19) 106.7914 -DE/DX = 0.0 ! ! A21 A(12,5,19) 103.3241 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9781 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9709 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0327 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4199 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.6074 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.9648 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5598 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.3886 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0478 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0583 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9294 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.294 -DE/DX = 0.0 ! ! A34 A(5,19,17) 116.5622 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7362 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9842 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 60.6122 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9069 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6589 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -119.7446 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0804 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4983 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3029 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.1184 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0352 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.5938 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.8129 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8161 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -61.8389 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.5321 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -168.5674 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -53.7359 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -52.8855 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) 61.946 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) 68.4563 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) -176.7122 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.094 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9031 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2589 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.5502 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -178.762 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) 0.146 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.5275 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 179.4356 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.3869 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9588 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 65.3457 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7963 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1419 -DE/DX = 0.0 ! ! D36 D(11,4,5,19) -114.4711 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3394 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) -0.0992 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4524 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) 179.6925 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1757 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2855 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3873 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1514 -DE/DX = 0.0 ! ! D45 D(19,5,6,1) -63.5645 -DE/DX = 0.0 ! ! D46 D(19,5,6,13) 114.9742 -DE/DX = 0.0 ! ! D47 D(4,5,19,17) -57.2451 -DE/DX = 0.0 ! ! D48 D(6,5,19,17) 59.7602 -DE/DX = 0.0 ! ! D49 D(12,5,19,17) -178.886 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) -3.5779 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) 107.8004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise3_exo_product_pm6_alternate||0,1|C,-0.2381987419,-1.2549105714,1 .5054822855|C,-0.5445939384,0.1651187836,1.1616702839|C,0.6824105749,0 .8399483146,0.5969994509|C,1.3136255158,0.0476817905,-0.4880074233|C,0 .5656193358,-1.2535164112,-0.7676694662|C,0.3496846383,-1.982313924,0. 5421308381|H,1.9837553856,2.5269550006,0.6279494592|H,-0.4939256543,-1 .6172581495,2.4935375631|H,-1.0111413808,0.7356069689,1.984324791|C,1. 1188846277,2.0232453114,1.0355498413|C,2.4056593183,0.3965277488,-1.16 88304234|H,1.0095172735,-1.8710755901,-1.5739826566|H,0.6464451245,-3. 0171933824,0.620929577|H,2.8323373424,-0.2020406904,-1.9615062036|H,0. 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:52:47 2017.