Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12904. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.01143 1.5619 -0.09359 C 1.31404 2.76987 -0.09427 H 1.46167 0.60958 -0.09314 H 0.21444 2.77006 -0.09445 C 2.01165 3.97808 -0.09527 H 1.70325 4.51229 -0.96957 C 3.40659 1.5619 -0.09359 H 3.71561 1.02698 -0.96724 C 2.20899 3.63671 1.16193 C 3.20892 1.90462 1.16308 S 4.10412 2.76965 -0.09359 O 3.40647 3.97816 -0.09479 O 5.00397 2.76886 -1.50043 C 3.66429 1.11614 2.40507 C 1.75327 4.42658 2.40291 H 2.4801 4.84823 3.06535 H 0.70981 4.55375 2.60269 H 4.7077 0.98908 2.60521 H 2.93728 0.69537 3.06787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,7) 1.3952 estimate D2E/DX2 ! ! R4 R(2,4) 1.0996 estimate D2E/DX2 ! ! R5 R(2,5) 1.3951 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 1.3176 estimate D2E/DX2 ! ! R8 R(5,12) 1.3948 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.3175 estimate D2E/DX2 ! ! R11 R(7,11) 1.3947 estimate D2E/DX2 ! ! R12 R(9,10) 2.0 estimate D2E/DX2 ! ! R13 R(9,15) 1.54 estimate D2E/DX2 ! ! R14 R(10,14) 1.54 estimate D2E/DX2 ! ! R15 R(11,12) 1.3954 estimate D2E/DX2 ! ! R16 R(11,13) 1.67 estimate D2E/DX2 ! ! R17 R(14,18) 1.07 estimate D2E/DX2 ! ! R18 R(14,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0043 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9985 estimate D2E/DX2 ! ! A3 A(3,1,7) 119.9972 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.008 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.992 estimate D2E/DX2 ! ! A7 A(2,5,6) 106.7884 estimate D2E/DX2 ! ! A8 A(2,5,9) 81.3638 estimate D2E/DX2 ! ! A9 A(2,5,12) 120.0047 estimate D2E/DX2 ! ! A10 A(6,5,9) 162.2097 estimate D2E/DX2 ! ! A11 A(6,5,12) 106.7665 estimate D2E/DX2 ! ! A12 A(9,5,12) 81.3677 estimate D2E/DX2 ! ! A13 A(1,7,8) 106.7865 estimate D2E/DX2 ! ! A14 A(1,7,10) 81.3712 estimate D2E/DX2 ! ! A15 A(1,7,11) 120.0086 estimate D2E/DX2 ! ! A16 A(8,7,10) 162.2112 estimate D2E/DX2 ! ! A17 A(8,7,11) 106.7663 estimate D2E/DX2 ! ! A18 A(10,7,11) 81.3599 estimate D2E/DX2 ! ! A19 A(5,9,10) 107.4464 estimate D2E/DX2 ! ! A20 A(5,9,15) 126.2768 estimate D2E/DX2 ! ! A21 A(10,9,15) 126.2768 estimate D2E/DX2 ! ! A22 A(7,10,9) 107.4428 estimate D2E/DX2 ! ! A23 A(7,10,14) 126.2786 estimate D2E/DX2 ! ! A24 A(9,10,14) 126.2786 estimate D2E/DX2 ! ! A25 A(7,11,12) 119.9942 estimate D2E/DX2 ! ! A26 A(7,11,13) 105.6093 estimate D2E/DX2 ! ! A27 A(12,11,13) 105.6093 estimate D2E/DX2 ! ! A28 A(5,12,11) 119.994 estimate D2E/DX2 ! ! A29 A(10,14,18) 120.0 estimate D2E/DX2 ! ! A30 A(10,14,19) 120.0 estimate D2E/DX2 ! ! A31 A(18,14,19) 120.0 estimate D2E/DX2 ! ! A32 A(9,15,16) 120.0 estimate D2E/DX2 ! ! A33 A(9,15,17) 120.0 estimate D2E/DX2 ! ! A34 A(16,15,17) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0056 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9798 estimate D2E/DX2 ! ! D3 D(7,1,2,4) 179.9892 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 0.0149 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -121.4459 estimate D2E/DX2 ! ! D6 D(2,1,7,10) 74.7775 estimate D2E/DX2 ! ! D7 D(2,1,7,11) 0.0323 estimate D2E/DX2 ! ! D8 D(3,1,7,8) 58.5488 estimate D2E/DX2 ! ! D9 D(3,1,7,10) -105.2278 estimate D2E/DX2 ! ! D10 D(3,1,7,11) -179.9729 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 121.4398 estimate D2E/DX2 ! ! D12 D(1,2,5,9) -74.7886 estimate D2E/DX2 ! ! D13 D(1,2,5,12) -0.0376 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -58.5345 estimate D2E/DX2 ! ! D15 D(4,2,5,9) 105.2371 estimate D2E/DX2 ! ! D16 D(4,2,5,12) 179.9881 estimate D2E/DX2 ! ! D17 D(2,5,9,10) 61.1576 estimate D2E/DX2 ! ! D18 D(2,5,9,15) -118.8424 estimate D2E/DX2 ! ! D19 D(6,5,9,10) -179.9699 estimate D2E/DX2 ! ! D20 D(6,5,9,15) 0.0301 estimate D2E/DX2 ! ! D21 D(12,5,9,10) -61.1632 estimate D2E/DX2 ! ! D22 D(12,5,9,15) 118.8368 estimate D2E/DX2 ! ! D23 D(2,5,12,11) 0.0131 estimate D2E/DX2 ! ! D24 D(6,5,12,11) -121.475 estimate D2E/DX2 ! ! D25 D(9,5,12,11) 74.7619 estimate D2E/DX2 ! ! D26 D(1,7,10,9) -61.1589 estimate D2E/DX2 ! ! D27 D(1,7,10,14) 118.8411 estimate D2E/DX2 ! ! D28 D(8,7,10,9) 179.9474 estimate D2E/DX2 ! ! D29 D(8,7,10,14) -0.0526 estimate D2E/DX2 ! ! D30 D(11,7,10,9) 61.1662 estimate D2E/DX2 ! ! D31 D(11,7,10,14) -118.8338 estimate D2E/DX2 ! ! D32 D(1,7,11,12) -0.0568 estimate D2E/DX2 ! ! D33 D(1,7,11,13) -118.9935 estimate D2E/DX2 ! ! D34 D(8,7,11,12) 121.4314 estimate D2E/DX2 ! ! D35 D(8,7,11,13) 2.4948 estimate D2E/DX2 ! ! D36 D(10,7,11,12) -74.8083 estimate D2E/DX2 ! ! D37 D(10,7,11,13) 166.2551 estimate D2E/DX2 ! ! D38 D(5,9,10,7) 0.0035 estimate D2E/DX2 ! ! D39 D(5,9,10,14) -179.9965 estimate D2E/DX2 ! ! D40 D(15,9,10,7) -179.9965 estimate D2E/DX2 ! ! D41 D(15,9,10,14) 0.0035 estimate D2E/DX2 ! ! D42 D(5,9,15,16) -114.9532 estimate D2E/DX2 ! ! D43 D(5,9,15,17) 65.0468 estimate D2E/DX2 ! ! D44 D(10,9,15,16) 65.0468 estimate D2E/DX2 ! ! D45 D(10,9,15,17) -114.9532 estimate D2E/DX2 ! ! D46 D(7,10,14,18) 65.0377 estimate D2E/DX2 ! ! D47 D(7,10,14,19) -114.9623 estimate D2E/DX2 ! ! D48 D(9,10,14,18) -114.9623 estimate D2E/DX2 ! ! D49 D(9,10,14,19) 65.0377 estimate D2E/DX2 ! ! D50 D(7,11,12,5) 0.0341 estimate D2E/DX2 ! ! D51 D(13,11,12,5) 118.9707 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 2.011426 1.561897 -0.093592 2 6 0 1.314044 2.769873 -0.094274 3 1 0 1.461667 0.609580 -0.093142 4 1 0 0.214440 2.770056 -0.094454 5 6 0 2.011645 3.978079 -0.095270 6 1 0 1.703251 4.512294 -0.969574 7 6 0 3.406586 1.561897 -0.093592 8 1 0 3.715609 1.026978 -0.967243 9 6 0 2.208993 3.636710 1.161930 10 6 0 3.208923 1.904619 1.163077 11 16 0 4.104124 2.769648 -0.093592 12 8 0 3.406470 3.978157 -0.094791 13 8 0 5.003966 2.768861 -1.500427 14 6 0 3.664293 1.116143 2.405068 15 6 0 1.753274 4.426583 2.402906 16 1 0 2.480102 4.848228 3.065355 17 1 0 0.709812 4.553747 2.602694 18 1 0 4.707699 0.989081 2.605213 19 1 0 2.937280 0.695367 3.067865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394829 0.000000 3 H 1.099610 2.165331 0.000000 4 H 2.165365 1.099604 2.494641 0.000000 5 C 2.416183 1.395138 3.413102 2.165471 0.000000 6 H 3.093082 1.988382 4.007202 2.453117 1.070000 7 C 1.395160 2.416183 2.165553 3.413128 2.789946 8 H 1.988377 3.093101 2.453269 4.007276 3.517503 9 C 2.433149 1.769290 3.361133 2.511539 1.317585 10 C 1.769370 2.433138 2.511595 3.361144 2.704838 11 S 2.416205 2.790080 3.412986 3.889684 2.416356 12 O 2.790065 2.416236 3.889675 3.412999 1.394825 13 O 3.520119 3.948770 4.380733 4.991624 3.520037 14 C 3.028856 3.808570 3.368860 4.569959 4.144106 15 C 3.808618 3.028782 4.569989 3.368813 2.551234 16 H 4.582419 3.957587 5.383255 4.408674 3.311519 17 H 4.232649 3.289519 4.836245 3.271322 3.050438 18 H 3.857662 4.687787 4.238144 5.536195 4.847208 19 H 3.406302 4.115531 3.489521 4.660306 4.651712 6 7 8 9 10 6 H 0.000000 7 C 3.517604 0.000000 8 H 4.024552 1.070000 0.000000 9 C 2.359181 2.704702 3.689711 0.000000 10 C 3.689880 1.317477 2.359077 2.000000 0.000000 11 S 3.093275 1.394712 1.987740 2.433034 1.768863 12 O 1.987839 2.416260 3.092927 1.769149 2.433273 13 O 3.770422 2.446950 2.231211 3.956410 3.326161 14 C 5.173755 2.551159 3.373880 3.164893 1.540000 15 C 3.373940 4.143955 5.173584 1.540000 3.164868 16 H 4.122741 4.651589 5.691245 2.272510 3.579759 17 H 3.708064 4.847031 5.849561 2.272510 3.916112 18 H 5.849687 3.050338 3.707846 3.916189 2.272510 19 H 5.691456 3.311485 4.122846 3.579733 2.272510 11 12 13 14 15 11 S 0.000000 12 O 1.395427 0.000000 13 O 1.670000 2.447489 0.000000 14 C 3.028339 3.808792 4.447369 0.000000 15 C 3.808468 3.028635 5.343318 3.822435 0.000000 16 H 4.115445 3.406127 5.616050 3.970736 1.070000 17 H 4.687678 3.857421 6.201708 4.537085 1.070000 18 H 3.289114 4.232942 4.484604 1.070000 4.537177 19 H 3.957143 4.582493 5.425851 1.070000 3.970644 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 4.479613 5.356300 0.000000 19 H 4.177950 4.479408 1.853294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010123 0.439569 1.611876 2 6 0 -0.915916 -0.605931 1.432945 3 1 0 -0.072378 1.073740 2.508031 4 1 0 -1.692308 -0.796195 2.188024 5 6 0 -0.836583 -1.410748 0.296113 6 1 0 -0.695501 -2.414934 0.637590 7 6 0 0.975013 0.680653 0.653827 8 1 0 1.917884 0.601863 1.153515 9 6 0 -1.359430 -0.335980 -0.258447 10 6 0 -0.060758 1.163238 -0.001942 11 16 0 1.053840 -0.123209 -0.483193 12 8 0 0.147992 -1.169484 -0.661978 13 8 0 2.561361 -0.839263 -0.423633 14 6 0 -0.238831 2.615374 -0.482767 15 6 0 -2.720861 -0.249959 -0.973084 16 1 0 -2.762617 -0.036407 -2.020725 17 1 0 -3.625035 -0.403743 -0.421976 18 1 0 0.417416 3.017004 -1.226362 19 1 0 -1.018805 3.222695 -0.073253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6263177 1.1911202 0.9918722 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 363.0937192324 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) = 0.770091077088 A.U. after 33 cycles NFock= 32 Conv=0.56D-08 -V/T= 1.0221 ********************************************************************** 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 -- -1.42737 -1.22213 -1.15524 -0.97218 -0.95518 Alpha occ. eigenvalues -- -0.89562 -0.88280 -0.85941 -0.78938 -0.73871 Alpha occ. eigenvalues -- -0.69178 -0.67752 -0.62766 -0.59014 -0.58035 Alpha occ. eigenvalues -- -0.56589 -0.54895 -0.54516 -0.52917 -0.50441 Alpha occ. eigenvalues -- -0.47617 -0.46258 -0.45677 -0.40171 -0.37185 Alpha occ. eigenvalues -- -0.35050 -0.32508 -0.31046 -0.27527 Alpha virt. eigenvalues -- -0.07802 -0.03618 -0.01485 0.02554 0.03219 Alpha virt. eigenvalues -- 0.03831 0.07138 0.08899 0.11078 0.12012 Alpha virt. eigenvalues -- 0.12929 0.13853 0.14627 0.14963 0.15284 Alpha virt. eigenvalues -- 0.17471 0.17837 0.18179 0.19305 0.21518 Alpha virt. eigenvalues -- 0.21741 0.22049 0.22161 0.28026 0.29235 Alpha virt. eigenvalues -- 0.29789 0.31283 0.32029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.916005 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.477833 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.832802 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.792550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.967728 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.767343 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.854352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.659248 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.818449 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.102321 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.331995 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.536812 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.897945 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.290208 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.387422 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832581 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838062 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848082 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848260 Mulliken charges: 1 1 C 0.083995 2 C -0.477833 3 H 0.167198 4 H 0.207450 5 C 0.032272 6 H 0.232657 7 C -0.854352 8 H 0.340752 9 C 0.181551 10 C -0.102321 11 S 1.668005 12 O -0.536812 13 O -0.897945 14 C -0.290208 15 C -0.387422 16 H 0.167419 17 H 0.161938 18 H 0.151918 19 H 0.151740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251193 2 C -0.270383 5 C 0.264929 7 C -0.513600 9 C 0.181551 10 C -0.102321 11 S 1.668005 12 O -0.536812 13 O -0.897945 14 C 0.013450 15 C -0.058066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8866 Y= 2.1141 Z= 2.0543 Tot= 5.7069 N-N= 3.630937192324D+02 E-N=-6.514429133307D+02 KE=-3.482543338736D+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 -0.137778442 -0.033106976 0.011949548 2 6 -0.089613735 -0.095258400 -0.025071813 3 1 0.000741647 0.000437369 0.000755755 4 1 0.002481953 -0.000116770 -0.005882224 5 6 -0.043288828 0.090611567 -0.149783693 6 1 -0.012008875 0.044290509 0.000375090 7 6 -0.089427100 -0.286132558 -0.207407911 8 1 0.027204857 -0.068241917 -0.020651248 9 6 -0.104272457 0.071598761 0.353590837 10 6 0.014466004 -0.095239182 0.373757108 11 16 0.451887380 0.196610279 -0.141264940 12 8 0.024736425 0.180360721 -0.072642486 13 8 -0.043805180 0.000849798 0.081935701 14 6 -0.046172086 0.065029177 -0.093782539 15 6 0.044774835 -0.069266794 -0.103815479 16 1 -0.001658417 -0.010242553 0.001730962 17 1 0.004324141 -0.003548915 -0.001385361 18 1 -0.004115910 -0.000319496 -0.004791453 19 1 0.001523788 0.011685379 0.002384146 ------------------------------------------------------------------- Cartesian Forces: Max 0.451887380 RMS 0.121703060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.412986866 RMS 0.069787058 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 --- 0.00237 0.00237 0.00237 0.00237 0.01326 Eigenvalues --- 0.01792 0.02154 0.02155 0.02177 0.03301 Eigenvalues --- 0.03810 0.03833 0.04662 0.05768 0.07231 Eigenvalues --- 0.07616 0.08259 0.10049 0.15247 0.15521 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17648 0.18620 0.19941 0.20316 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37572 0.39757 0.41103 Eigenvalues --- 0.43004 0.46452 0.55147 0.60595 1.01903 Eigenvalues --- 1.19676 RFO step: Lambda=-4.54738872D-01 EMin= 2.36824118D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.03938151 RMS(Int)= 0.00063066 Iteration 2 RMS(Cart)= 0.00063590 RMS(Int)= 0.00018519 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00018519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 0.03383 0.00000 0.01060 0.01032 2.64617 R2 2.07796 -0.00075 0.00000 -0.00044 -0.00044 2.07752 R3 2.63647 0.14819 0.00000 0.07423 0.07412 2.71059 R4 2.07795 -0.00248 0.00000 -0.00146 -0.00146 2.07649 R5 2.63643 0.14882 0.00000 0.06981 0.06964 2.70607 R6 2.02201 0.02527 0.00000 0.01424 0.01424 2.03624 R7 2.48988 0.25474 0.00000 0.10612 0.10596 2.59584 R8 2.63584 0.15010 0.00000 0.07662 0.07687 2.71271 R9 2.02201 0.05883 0.00000 0.03315 0.03315 2.05516 R10 2.48967 0.28572 0.00000 0.12088 0.12087 2.61054 R11 2.63562 0.41299 0.00000 0.12219 0.12248 2.75811 R12 3.77945 0.07062 0.00000 0.04023 0.03994 3.81940 R13 2.91018 -0.14002 0.00000 -0.08818 -0.08818 2.82200 R14 2.91018 -0.13111 0.00000 -0.08257 -0.08257 2.82761 R15 2.63697 0.16331 0.00000 0.05462 0.05518 2.69215 R16 3.15584 -0.09263 0.00000 -0.05064 -0.05064 3.10520 R17 2.02201 -0.00487 0.00000 -0.00274 -0.00274 2.01926 R18 2.02201 -0.00415 0.00000 -0.00234 -0.00234 2.01967 R19 2.02201 -0.00409 0.00000 -0.00231 -0.00231 2.01970 R20 2.02201 -0.00490 0.00000 -0.00276 -0.00276 2.01925 A1 2.09447 -0.00230 0.00000 0.00143 0.00155 2.09602 A2 2.09437 0.00549 0.00000 -0.00220 -0.00243 2.09194 A3 2.09435 -0.00318 0.00000 0.00076 0.00088 2.09523 A4 2.09453 -0.00852 0.00000 0.00037 0.00051 2.09505 A5 2.09440 0.01682 0.00000 -0.00091 -0.00122 2.09318 A6 2.09426 -0.00829 0.00000 0.00055 0.00069 2.09494 A7 1.86381 0.02268 0.00000 0.01279 0.01268 1.87649 A8 1.42007 -0.01536 0.00000 -0.00526 -0.00551 1.41456 A9 2.09448 0.04693 0.00000 0.01534 0.01505 2.10953 A10 2.83109 -0.02322 0.00000 -0.02441 -0.02445 2.80664 A11 1.86343 -0.04975 0.00000 -0.02529 -0.02507 1.83835 A12 1.42013 0.05301 0.00000 0.03792 0.03801 1.45815 A13 1.86378 0.02140 0.00000 0.01411 0.01397 1.87774 A14 1.42020 -0.01730 0.00000 -0.00943 -0.00974 1.41045 A15 2.09455 0.02346 0.00000 0.02218 0.02209 2.11663 A16 2.83112 -0.01848 0.00000 -0.02245 -0.02258 2.80854 A17 1.86342 -0.02681 0.00000 -0.02159 -0.02153 1.84189 A18 1.42000 0.03356 0.00000 0.03227 0.03247 1.45247 A19 1.87529 0.00027 0.00000 -0.00824 -0.00835 1.86695 A20 2.20395 0.02806 0.00000 0.02277 0.02282 2.22677 A21 2.20395 -0.02834 0.00000 -0.01453 -0.01447 2.18947 A22 1.87523 -0.00001 0.00000 -0.00556 -0.00545 1.86978 A23 2.20398 0.02684 0.00000 0.02052 0.02046 2.22444 A24 2.20398 -0.02683 0.00000 -0.01497 -0.01503 2.18895 A25 2.09429 -0.10334 0.00000 -0.03982 -0.03947 2.05482 A26 1.84323 0.03002 0.00000 0.01343 0.01362 1.85685 A27 1.84323 0.04606 0.00000 0.02195 0.02188 1.86511 A28 2.09429 0.01067 0.00000 0.00543 0.00565 2.09994 A29 2.09440 -0.00267 0.00000 -0.00202 -0.00203 2.09236 A30 2.09440 -0.00045 0.00000 -0.00034 -0.00035 2.09404 A31 2.09440 0.00312 0.00000 0.00237 0.00236 2.09676 A32 2.09440 -0.00068 0.00000 -0.00052 -0.00053 2.09386 A33 2.09440 -0.00172 0.00000 -0.00131 -0.00132 2.09307 A34 2.09440 0.00240 0.00000 0.00182 0.00181 2.09620 D1 -0.00010 -0.00282 0.00000 -0.00175 -0.00177 -0.00187 D2 -3.14124 -0.01121 0.00000 -0.00828 -0.00836 3.13359 D3 3.14140 -0.00064 0.00000 -0.00066 -0.00063 3.14077 D4 0.00026 -0.00903 0.00000 -0.00719 -0.00721 -0.00695 D5 -2.11963 -0.01279 0.00000 -0.01161 -0.01191 -2.13154 D6 1.30511 0.00765 0.00000 0.01262 0.01273 1.31784 D7 0.00056 -0.01407 0.00000 -0.01299 -0.01305 -0.01249 D8 1.02187 -0.01061 0.00000 -0.01052 -0.01076 1.01111 D9 -1.83657 0.00983 0.00000 0.01371 0.01387 -1.82270 D10 -3.14112 -0.01189 0.00000 -0.01190 -0.01191 3.13015 D11 2.11952 0.01396 0.00000 0.01332 0.01349 2.13301 D12 -1.30531 -0.01025 0.00000 -0.01150 -0.01161 -1.31692 D13 -0.00066 0.02859 0.00000 0.02570 0.02582 0.02516 D14 -1.02162 0.00557 0.00000 0.00680 0.00691 -1.01471 D15 1.83673 -0.01864 0.00000 -0.01802 -0.01819 1.81854 D16 3.14138 0.02020 0.00000 0.01917 0.01924 -3.12256 D17 1.06740 -0.00613 0.00000 0.00551 0.00579 1.07319 D18 -2.07419 0.00412 0.00000 0.00617 0.00629 -2.06790 D19 -3.14107 -0.01331 0.00000 -0.00417 -0.00400 3.13812 D20 0.00052 -0.00307 0.00000 -0.00352 -0.00350 -0.00298 D21 -1.06750 -0.04494 0.00000 -0.00156 -0.00115 -1.06865 D22 2.07409 -0.03470 0.00000 -0.00091 -0.00065 2.07344 D23 0.00023 -0.02511 0.00000 -0.02403 -0.02405 -0.02382 D24 -2.12014 -0.04613 0.00000 -0.03041 -0.03002 -2.15016 D25 1.30484 -0.02435 0.00000 -0.01089 -0.01060 1.29424 D26 -1.06742 0.00827 0.00000 -0.00179 -0.00202 -1.06944 D27 2.07417 -0.00581 0.00000 -0.00847 -0.00859 2.06558 D28 3.14067 0.01952 0.00000 0.01461 0.01444 -3.12807 D29 -0.00092 0.00544 0.00000 0.00793 0.00787 0.00695 D30 1.06755 0.02838 0.00000 0.01517 0.01475 1.08230 D31 -2.07404 0.01431 0.00000 0.00849 0.00817 -2.06587 D32 -0.00099 0.01763 0.00000 0.01468 0.01461 0.01362 D33 -2.07683 -0.00161 0.00000 0.00020 0.00039 -2.07644 D34 2.11938 0.04008 0.00000 0.03087 0.03042 2.14979 D35 0.04354 0.02085 0.00000 0.01639 0.01619 0.05974 D36 -1.30565 0.02424 0.00000 0.01230 0.01183 -1.29382 D37 2.90170 0.00501 0.00000 -0.00218 -0.00239 2.89931 D38 0.00006 -0.00936 0.00000 -0.00426 -0.00421 -0.00415 D39 -3.14153 0.00472 0.00000 0.00242 0.00219 -3.13934 D40 -3.14153 -0.01960 0.00000 -0.00492 -0.00469 3.13696 D41 0.00006 -0.00552 0.00000 0.00176 0.00171 0.00177 D42 -2.00631 -0.01444 0.00000 -0.00893 -0.00883 -2.01515 D43 1.13528 -0.00409 0.00000 0.00162 0.00172 1.13700 D44 1.13528 -0.00232 0.00000 -0.00815 -0.00825 1.12703 D45 -2.00631 0.00803 0.00000 0.00240 0.00230 -2.00401 D46 1.13512 0.00584 0.00000 0.00142 0.00132 1.13644 D47 -2.00647 -0.00143 0.00000 -0.00599 -0.00609 -2.01256 D48 -2.00647 -0.01081 0.00000 -0.00649 -0.00639 -2.01286 D49 1.13512 -0.01808 0.00000 -0.01390 -0.01380 1.12132 D50 0.00060 0.00195 0.00000 0.00383 0.00383 0.00443 D51 2.07643 0.01308 0.00000 0.01400 0.01372 2.09015 Item Value Threshold Converged? Maximum Force 0.412987 0.000450 NO RMS Force 0.069787 0.000300 NO Maximum Displacement 0.134078 0.001800 NO RMS Displacement 0.039387 0.001200 NO Predicted change in Energy=-1.845717D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984647 1.545834 -0.098183 2 6 0 1.286265 2.759539 -0.099576 3 1 0 1.435210 0.593724 -0.082817 4 1 0 0.187507 2.761910 -0.087086 5 6 0 2.005546 3.997736 -0.109685 6 1 0 1.689525 4.549261 -0.979759 7 6 0 3.418926 1.547185 -0.115541 8 1 0 3.737458 0.989058 -0.992912 9 6 0 2.200840 3.647819 1.204222 10 6 0 3.214001 1.898962 1.204548 11 16 0 4.175075 2.795081 -0.150386 12 8 0 3.440388 4.015653 -0.149475 13 8 0 5.051671 2.767405 -1.539964 14 6 0 3.641057 1.144427 2.424070 15 6 0 1.760939 4.394111 2.420608 16 1 0 2.488446 4.799290 3.090573 17 1 0 0.718932 4.513775 2.624766 18 1 0 4.680940 1.017033 2.634325 19 1 0 2.906233 0.739995 3.086430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400292 0.000000 3 H 1.099377 2.170995 0.000000 4 H 2.169948 1.098832 2.501562 0.000000 5 C 2.452018 1.431991 3.451565 2.198417 0.000000 6 H 3.144017 2.034808 4.063921 2.499509 1.077534 7 C 1.434385 2.453222 2.201201 3.452308 2.828936 8 H 2.045211 3.152935 2.506972 4.070095 3.582144 9 C 2.482204 1.823561 3.401493 2.550650 1.373657 10 C 1.825682 2.481430 2.554418 3.401861 2.755435 11 S 2.522166 2.889475 3.515310 3.988208 2.480906 12 O 2.867371 2.494104 3.966708 3.486688 1.435505 13 O 3.602445 4.031508 4.463962 5.076512 3.583056 14 C 3.044106 3.810829 3.384305 4.566088 4.151648 15 C 3.808810 3.041129 4.562475 3.380576 2.572805 16 H 4.583334 3.972767 5.372755 4.420719 3.334267 17 H 4.221985 3.289566 4.817765 3.271938 3.065761 18 H 3.875078 4.694077 4.254035 5.535486 4.855092 19 H 3.411811 4.105300 3.497060 4.642285 4.651802 6 7 8 9 10 6 H 0.000000 7 C 3.570737 0.000000 8 H 4.107219 1.087542 0.000000 9 C 2.417398 2.763725 3.775924 0.000000 10 C 3.757567 1.381440 2.435315 2.021138 0.000000 11 S 3.153247 1.459528 2.040362 2.541600 1.887469 12 O 2.009883 2.468794 3.155932 1.871972 2.522897 13 O 3.846149 2.486720 2.277925 4.053754 3.415197 14 C 5.194942 2.580927 3.421870 3.135159 1.496307 15 C 3.404654 4.157639 5.210866 1.493338 3.133044 16 H 4.155526 4.660596 5.723002 2.228660 3.534887 17 H 3.733083 4.857973 5.884107 2.227975 3.883251 18 H 5.872546 3.071727 3.748038 3.888075 2.230241 19 H 5.703050 3.341710 4.170611 3.534929 2.231458 11 12 13 14 15 11 S 0.000000 12 O 1.424626 0.000000 13 O 1.643202 2.467349 0.000000 14 C 3.104458 3.861002 4.509707 0.000000 15 C 3.872333 3.093397 5.400113 3.754371 0.000000 16 H 4.167180 3.466727 5.669264 3.889828 1.068780 17 H 4.753977 3.918017 6.258387 4.464481 1.068540 18 H 3.342450 4.275539 4.541578 1.068547 4.469535 19 H 4.038604 4.635335 5.487879 1.068762 3.886848 16 17 18 19 16 H 0.000000 17 H 1.851938 0.000000 18 H 4.395527 5.284392 0.000000 19 H 4.080740 4.386210 1.852224 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 -0.093765 0.464508 1.643393 2 6 0 -0.933969 -0.639919 1.456001 3 1 0 -0.219375 1.109411 2.524842 4 1 0 -1.719253 -0.864608 2.191035 5 6 0 -0.773646 -1.471899 0.301574 6 1 0 -0.592021 -2.475896 0.648101 7 6 0 0.930725 0.753694 0.682013 8 1 0 1.883270 0.753659 1.206803 9 6 0 -1.385457 -0.395743 -0.293831 10 6 0 -0.168859 1.196115 -0.027604 11 16 0 1.130331 -0.092513 -0.490299 12 8 0 0.261011 -1.208626 -0.658035 13 8 0 2.656754 -0.690127 -0.376278 14 6 0 -0.439954 2.585428 -0.512630 15 6 0 -2.696982 -0.373648 -1.007605 16 1 0 -2.732285 -0.153813 -2.052936 17 1 0 -3.599742 -0.568224 -0.470073 18 1 0 0.195416 3.025127 -1.250710 19 1 0 -1.271979 3.133360 -0.125646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5922012 1.1441483 0.9614219 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 359.0026501438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999508 0.005182 0.009159 -0.029562 Ang= 3.60 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) = 0.589441773070 A.U. after 25 cycles NFock= 24 Conv=0.74D-08 -V/T= 1.0170 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 -0.093801570 -0.007342955 0.006346409 2 6 -0.050484007 -0.076855498 -0.027694362 3 1 0.003402112 0.002157561 0.000568941 4 1 0.004300530 0.001418698 -0.004888002 5 6 -0.012991802 0.030087074 -0.082038519 6 1 -0.009337114 0.037504765 0.008487062 7 6 -0.100828311 -0.183950501 -0.108285131 8 1 0.020805016 -0.055429836 -0.003983372 9 6 -0.077857161 0.066706525 0.254862391 10 6 0.015399727 -0.089252232 0.257523560 11 16 0.370205286 0.138763518 -0.130674143 12 8 -0.024143420 0.139620745 -0.054468084 13 8 -0.044281411 0.000141674 0.073145894 14 6 -0.043175559 0.063892019 -0.094633160 15 6 0.042064462 -0.066086747 -0.099431284 16 1 -0.001313246 -0.010664052 0.005186265 17 1 0.002484882 0.001984460 -0.001920068 18 1 -0.001506954 -0.005904062 -0.005127342 19 1 0.001058541 0.013208843 0.007022944 ------------------------------------------------------------------- Cartesian Forces: Max 0.370205286 RMS 0.090988022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.310763191 RMS 0.050285549 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= -1.81D-01 DEPred=-1.85D-01 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3583D-01 Trust test= 9.79D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07444513 RMS(Int)= 0.00598932 Iteration 2 RMS(Cart)= 0.00820183 RMS(Int)= 0.00105021 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00104994 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00104994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64617 0.00283 0.02065 0.00000 0.01919 2.66536 R2 2.07752 -0.00356 -0.00088 0.00000 -0.00088 2.07664 R3 2.71059 0.08801 0.14825 0.00000 0.14774 2.85834 R4 2.07649 -0.00435 -0.00292 0.00000 -0.00292 2.07357 R5 2.70607 0.09343 0.13928 0.00000 0.13835 2.84442 R6 2.03624 0.01508 0.02847 0.00000 0.02847 2.06472 R7 2.59584 0.15913 0.21192 0.00000 0.21106 2.80689 R8 2.71271 0.08422 0.15375 0.00000 0.15497 2.86768 R9 2.05516 0.03775 0.06630 0.00000 0.06630 2.12145 R10 2.61054 0.16856 0.24175 0.00000 0.24180 2.85235 R11 2.75811 0.31076 0.24497 0.00000 0.24638 3.00449 R12 3.81940 0.03706 0.07989 0.00000 0.07846 3.89785 R13 2.82200 -0.12843 -0.17636 0.00000 -0.17636 2.64564 R14 2.82761 -0.12394 -0.16514 0.00000 -0.16514 2.66248 R15 2.69215 0.13176 0.11036 0.00000 0.11323 2.80539 R16 3.10520 -0.08548 -0.10128 0.00000 -0.10128 3.00392 R17 2.01926 -0.00177 -0.00549 0.00000 -0.00549 2.01377 R18 2.01967 -0.00137 -0.00468 0.00000 -0.00468 2.01499 R19 2.01970 -0.00169 -0.00461 0.00000 -0.00461 2.01509 R20 2.01925 -0.00257 -0.00552 0.00000 -0.00552 2.01373 A1 2.09602 -0.00088 0.00309 0.00000 0.00374 2.09976 A2 2.09194 0.00563 -0.00485 0.00000 -0.00615 2.08579 A3 2.09523 -0.00474 0.00176 0.00000 0.00241 2.09763 A4 2.09505 -0.00501 0.00103 0.00000 0.00186 2.09691 A5 2.09318 0.01295 -0.00244 0.00000 -0.00422 2.08895 A6 2.09494 -0.00799 0.00138 0.00000 0.00221 2.09716 A7 1.87649 0.01721 0.02537 0.00000 0.02462 1.90112 A8 1.41456 -0.01014 -0.01101 0.00000 -0.01251 1.40205 A9 2.10953 0.03740 0.03011 0.00000 0.02839 2.13792 A10 2.80664 -0.02059 -0.04891 0.00000 -0.04907 2.75757 A11 1.83835 -0.03758 -0.05015 0.00000 -0.04872 1.78964 A12 1.45815 0.04007 0.07602 0.00000 0.07651 1.53466 A13 1.87774 0.01565 0.02794 0.00000 0.02689 1.90464 A14 1.41045 -0.01132 -0.01948 0.00000 -0.02136 1.38910 A15 2.11663 0.01993 0.04418 0.00000 0.04354 2.16018 A16 2.80854 -0.01921 -0.04515 0.00000 -0.04581 2.76273 A17 1.84189 -0.02057 -0.04307 0.00000 -0.04253 1.79936 A18 1.45247 0.02824 0.06494 0.00000 0.06599 1.51846 A19 1.86695 -0.00049 -0.01670 0.00000 -0.01742 1.84952 A20 2.22677 0.02488 0.04564 0.00000 0.04600 2.27277 A21 2.18947 -0.02440 -0.02895 0.00000 -0.02858 2.16089 A22 1.86978 0.00198 -0.01090 0.00000 -0.01035 1.85943 A23 2.22444 0.02217 0.04092 0.00000 0.04056 2.26499 A24 2.18895 -0.02422 -0.03005 0.00000 -0.03035 2.15860 A25 2.05482 -0.08841 -0.07895 0.00000 -0.07677 1.97805 A26 1.85685 0.02061 0.02724 0.00000 0.02827 1.88512 A27 1.86511 0.04154 0.04376 0.00000 0.04322 1.90834 A28 2.09994 0.01182 0.01129 0.00000 0.01250 2.11244 A29 2.09236 -0.00122 -0.00406 0.00000 -0.00411 2.08825 A30 2.09404 0.00065 -0.00070 0.00000 -0.00075 2.09329 A31 2.09676 0.00053 0.00472 0.00000 0.00467 2.10143 A32 2.09386 0.00019 -0.00107 0.00000 -0.00116 2.09270 A33 2.09307 -0.00016 -0.00264 0.00000 -0.00274 2.09033 A34 2.09620 -0.00010 0.00361 0.00000 0.00352 2.09972 D1 -0.00187 -0.00123 -0.00355 0.00000 -0.00368 -0.00555 D2 3.13359 -0.01102 -0.01671 0.00000 -0.01711 3.11647 D3 3.14077 0.00249 -0.00126 0.00000 -0.00116 3.13961 D4 -0.00695 -0.00730 -0.01443 0.00000 -0.01460 -0.02155 D5 -2.13154 -0.01453 -0.02381 0.00000 -0.02544 -2.15698 D6 1.31784 0.00634 0.02546 0.00000 0.02614 1.34399 D7 -0.01249 -0.01407 -0.02611 0.00000 -0.02638 -0.03887 D8 1.01111 -0.01082 -0.02153 0.00000 -0.02293 0.98818 D9 -1.82270 0.01005 0.02774 0.00000 0.02866 -1.79404 D10 3.13015 -0.01036 -0.02382 0.00000 -0.02387 3.10629 D11 2.13301 0.01704 0.02698 0.00000 0.02785 2.16086 D12 -1.31692 -0.00405 -0.02322 0.00000 -0.02392 -1.34084 D13 0.02516 0.02632 0.05164 0.00000 0.05224 0.07741 D14 -1.01471 0.00726 0.01381 0.00000 0.01441 -1.00031 D15 1.81854 -0.01383 -0.03638 0.00000 -0.03736 1.78118 D16 -3.12256 0.01654 0.03847 0.00000 0.03881 -3.08376 D17 1.07319 -0.00752 0.01158 0.00000 0.01311 1.08630 D18 -2.06790 0.00222 0.01257 0.00000 0.01315 -2.05475 D19 3.13812 -0.01054 -0.00800 0.00000 -0.00686 3.13126 D20 -0.00298 -0.00079 -0.00700 0.00000 -0.00682 -0.00979 D21 -1.06865 -0.03837 -0.00230 0.00000 0.00003 -1.06862 D22 2.07344 -0.02862 -0.00130 0.00000 0.00007 2.07352 D23 -0.02382 -0.02260 -0.04810 0.00000 -0.04823 -0.07205 D24 -2.15016 -0.03904 -0.06004 0.00000 -0.05790 -2.20806 D25 1.29424 -0.01896 -0.02120 0.00000 -0.01964 1.27460 D26 -1.06944 0.00627 -0.00403 0.00000 -0.00530 -1.07474 D27 2.06558 -0.00438 -0.01718 0.00000 -0.01778 2.04780 D28 -3.12807 0.01596 0.02889 0.00000 0.02776 -3.10031 D29 0.00695 0.00531 0.01574 0.00000 0.01528 0.02223 D30 1.08230 0.02220 0.02949 0.00000 0.02704 1.10934 D31 -2.06587 0.01155 0.01635 0.00000 0.01456 -2.05131 D32 0.01362 0.01671 0.02922 0.00000 0.02888 0.04250 D33 -2.07644 0.00335 0.00078 0.00000 0.00190 -2.07454 D34 2.14979 0.03397 0.06083 0.00000 0.05819 2.20799 D35 0.05974 0.02062 0.03239 0.00000 0.03121 0.09095 D36 -1.29382 0.01738 0.02367 0.00000 0.02100 -1.27282 D37 2.89931 0.00403 -0.00478 0.00000 -0.00599 2.89332 D38 -0.00415 -0.00482 -0.00842 0.00000 -0.00811 -0.01226 D39 -3.13934 0.00534 0.00439 0.00000 0.00308 -3.13625 D40 3.13696 -0.01428 -0.00938 0.00000 -0.00813 3.12883 D41 0.00177 -0.00412 0.00342 0.00000 0.00307 0.00484 D42 -2.01515 -0.01605 -0.01767 0.00000 -0.01710 -2.03225 D43 1.13700 -0.00807 0.00343 0.00000 0.00399 1.14099 D44 1.12703 -0.00461 -0.01650 0.00000 -0.01706 1.10997 D45 -2.00401 0.00337 0.00460 0.00000 0.00404 -1.99998 D46 1.13644 -0.00057 0.00264 0.00000 0.00206 1.13850 D47 -2.01256 -0.00689 -0.01218 0.00000 -0.01277 -2.02533 D48 -2.01286 -0.01293 -0.01277 0.00000 -0.01219 -2.02505 D49 1.12132 -0.01924 -0.02760 0.00000 -0.02701 1.09431 D50 0.00443 0.00126 0.00767 0.00000 0.00771 0.01214 D51 2.09015 0.00322 0.02744 0.00000 0.02593 2.11608 Item Value Threshold Converged? Maximum Force 0.310763 0.000450 NO RMS Force 0.050286 0.000300 NO Maximum Displacement 0.270965 0.001800 NO RMS Displacement 0.078766 0.001200 NO Predicted change in Energy=-1.824707D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931997 1.514947 -0.103120 2 6 0 1.231857 2.739349 -0.106415 3 1 0 1.384540 0.563206 -0.057477 4 1 0 0.135249 2.747145 -0.068609 5 6 0 1.996702 4.035401 -0.136454 6 1 0 1.666448 4.621920 -0.997096 7 6 0 3.443547 1.520957 -0.158221 8 1 0 3.781891 0.915124 -1.040704 9 6 0 2.182473 3.669144 1.290989 10 6 0 3.221919 1.887546 1.289112 11 16 0 4.318464 2.843558 -0.272497 12 8 0 3.508054 4.087350 -0.262764 13 8 0 5.149827 2.767509 -1.625233 14 6 0 3.593675 1.198659 2.460560 15 6 0 1.772964 4.330915 2.454776 16 1 0 2.501294 4.702168 3.139458 17 1 0 0.733753 4.435490 2.666083 18 1 0 4.626049 1.070789 2.691745 19 1 0 2.842904 0.826623 3.120026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410449 0.000000 3 H 1.098910 2.182041 0.000000 4 H 2.178946 1.097287 2.516037 0.000000 5 C 2.521504 1.505205 3.526629 2.264776 0.000000 6 H 3.243915 2.127500 4.175585 2.592573 1.092601 7 C 1.512566 2.525616 2.273092 3.529363 2.901079 8 H 2.158926 3.271600 2.614933 4.195148 3.706844 9 C 2.578147 1.928970 3.478780 2.624826 1.485344 10 C 1.934177 2.575541 2.634984 3.479921 2.854238 11 S 2.736626 3.092828 3.722116 4.189290 2.613345 12 O 3.021042 2.650023 4.119593 3.634509 1.517510 13 O 3.773615 4.202153 4.636183 5.250665 3.710284 14 C 3.071428 3.813302 3.409485 4.555789 4.164362 15 C 3.807597 3.063589 4.545098 3.399693 2.617606 16 H 4.582225 3.999977 5.347760 4.439817 3.380945 17 H 4.199267 3.288122 4.778691 3.269137 3.099892 18 H 3.907232 4.704714 4.280566 5.531456 4.868377 19 H 3.419388 4.082146 3.506101 4.602955 4.649406 6 7 8 9 10 6 H 0.000000 7 C 3.671207 0.000000 8 H 4.268177 1.122625 0.000000 9 C 2.531678 2.881879 3.947095 0.000000 10 C 3.888834 1.509397 2.585965 2.062654 0.000000 11 S 3.274264 1.589909 2.144041 2.772821 2.134242 12 O 2.053417 2.569331 3.277681 2.084757 2.707273 13 O 3.995913 2.572432 2.375764 4.257051 3.603411 14 C 5.233383 2.642806 3.517764 3.076148 1.408921 15 C 3.465754 4.185029 5.284108 1.400014 3.070553 16 H 4.220721 4.677887 5.784062 2.141406 3.444586 17 H 3.784647 4.879977 5.951840 2.139383 3.818250 18 H 5.914162 3.118215 3.829884 3.832053 2.146172 19 H 5.721802 3.404376 4.266287 3.444049 2.149758 11 12 13 14 15 11 S 0.000000 12 O 1.484546 0.000000 13 O 1.589605 2.508728 0.000000 14 C 3.271179 3.970939 4.645062 0.000000 15 C 4.016194 3.233402 5.522129 3.622989 0.000000 16 H 4.289285 3.600927 5.784453 3.732127 1.066341 17 H 4.900984 4.049209 6.379597 4.324172 1.065620 18 H 3.467570 4.367914 4.667922 1.065642 4.338740 19 H 4.213610 4.745317 5.621958 1.066285 3.723894 16 17 18 19 16 H 0.000000 17 H 1.849162 0.000000 18 H 4.231068 5.145079 0.000000 19 H 3.890619 4.204581 1.850040 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 -0.259590 0.494845 1.698089 2 6 0 -0.982015 -0.699525 1.495734 3 1 0 -0.496998 1.149264 2.548370 4 1 0 -1.782307 -0.983892 2.190504 5 6 0 -0.667050 -1.569220 0.308270 6 1 0 -0.422114 -2.574212 0.660082 7 6 0 0.842404 0.871575 0.732925 8 1 0 1.798669 1.013445 1.303643 9 6 0 -1.442961 -0.497294 -0.366404 10 6 0 -0.372633 1.242838 -0.082014 11 16 0 1.287539 -0.032629 -0.496742 12 8 0 0.474820 -1.266173 -0.644166 13 8 0 2.812830 -0.428897 -0.288644 14 6 0 -0.781500 2.500045 -0.569167 15 6 0 -2.652289 -0.562072 -1.068807 16 1 0 -2.677146 -0.322782 -2.107655 17 1 0 -3.549026 -0.822466 -0.555385 18 1 0 -0.187735 3.001346 -1.298368 19 1 0 -1.691365 2.934773 -0.222584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5362526 1.0502649 0.8990141 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3993790296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998632 0.008180 0.017465 -0.048604 Ang= 5.99 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) = 0.384410392606 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 1.0113 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 -0.032050009 0.032929877 -0.001815969 2 6 0.009783805 -0.051560906 -0.030270085 3 1 0.008096540 0.004878095 -0.000110691 4 1 0.007594681 0.004039143 -0.004053582 5 6 0.020616670 -0.049244116 0.002250082 6 1 -0.004044758 0.024398970 0.021202161 7 6 -0.099212925 -0.049287169 0.001601688 8 1 0.008285381 -0.032517233 0.022965048 9 6 -0.030499169 0.044493684 0.091452887 10 6 0.011466955 -0.056960988 0.084283963 11 16 0.223452178 0.052824816 -0.100638588 12 8 -0.080253312 0.075297885 -0.023126335 13 8 -0.041754833 -0.000285065 0.058352985 14 6 -0.030954043 0.048547627 -0.074046633 15 6 0.028486029 -0.046679567 -0.070730926 16 1 -0.000263290 -0.011161841 0.012399178 17 1 -0.002194630 0.011074754 -0.000275455 18 1 0.002939773 -0.014480590 -0.003553411 19 1 0.000504957 0.013692625 0.014113683 ------------------------------------------------------------------- Cartesian Forces: Max 0.223452178 RMS 0.050266235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149112702 RMS 0.025101814 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. Linear search step of 0.510 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.84997. Iteration 1 RMS(Cart)= 0.06626117 RMS(Int)= 0.00194472 Iteration 2 RMS(Cart)= 0.00225550 RMS(Int)= 0.00100569 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00100568 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66536 -0.04206 0.01631 0.00000 0.01499 2.68035 R2 2.07664 -0.00826 -0.00075 0.00000 -0.00075 2.07589 R3 2.85834 0.00135 0.12558 0.00000 0.12518 2.98351 R4 2.07357 -0.00770 -0.00248 0.00000 -0.00248 2.07109 R5 2.84442 0.01202 0.11760 0.00000 0.11670 2.96113 R6 2.06472 -0.00238 0.02420 0.00000 0.02420 2.08892 R7 2.80689 0.02807 0.17939 0.00000 0.17861 2.98551 R8 2.86768 -0.00836 0.13172 0.00000 0.13269 3.00037 R9 2.12145 0.00199 0.05635 0.00000 0.05635 2.17781 R10 2.85235 0.01878 0.20553 0.00000 0.20566 3.05801 R11 3.00449 0.14911 0.20942 0.00000 0.21061 3.21511 R12 3.89785 -0.00831 0.06668 0.00000 0.06549 3.96334 R13 2.64564 -0.07844 -0.14990 0.00000 -0.14990 2.49575 R14 2.66248 -0.08340 -0.14036 0.00000 -0.14036 2.52212 R15 2.80539 0.07821 0.09624 0.00000 0.09873 2.90412 R16 3.00392 -0.07148 -0.08609 0.00000 -0.08609 2.91783 R17 2.01377 0.00381 -0.00467 0.00000 -0.00467 2.00911 R18 2.01499 0.00360 -0.00398 0.00000 -0.00398 2.01101 R19 2.01509 0.00390 -0.00392 0.00000 -0.00392 2.01117 R20 2.01373 0.00317 -0.00469 0.00000 -0.00469 2.00904 A1 2.09976 0.00109 0.00318 0.00000 0.00379 2.10355 A2 2.08579 0.00728 -0.00523 0.00000 -0.00647 2.07932 A3 2.09763 -0.00838 0.00205 0.00000 0.00266 2.10030 A4 2.09691 -0.00057 0.00158 0.00000 0.00242 2.09933 A5 2.08895 0.00936 -0.00359 0.00000 -0.00540 2.08356 A6 2.09716 -0.00897 0.00188 0.00000 0.00272 2.09987 A7 1.90112 0.00837 0.02093 0.00000 0.02006 1.92117 A8 1.40205 0.00031 -0.01063 0.00000 -0.01229 1.38976 A9 2.13792 0.02056 0.02413 0.00000 0.02240 2.16032 A10 2.75757 -0.01773 -0.04171 0.00000 -0.04170 2.71587 A11 1.78964 -0.01834 -0.04141 0.00000 -0.03979 1.74985 A12 1.53466 0.02005 0.06503 0.00000 0.06551 1.60017 A13 1.90464 0.00669 0.02286 0.00000 0.02154 1.92618 A14 1.38910 -0.00143 -0.01815 0.00000 -0.02017 1.36893 A15 2.16018 0.01074 0.03701 0.00000 0.03639 2.19656 A16 2.76273 -0.01946 -0.03894 0.00000 -0.03946 2.72327 A17 1.79936 -0.00752 -0.03615 0.00000 -0.03537 1.76398 A18 1.51846 0.01606 0.05609 0.00000 0.05708 1.57553 A19 1.84952 -0.00221 -0.01481 0.00000 -0.01564 1.83389 A20 2.27277 0.01989 0.03910 0.00000 0.03952 2.31229 A21 2.16089 -0.01769 -0.02429 0.00000 -0.02388 2.13701 A22 1.85943 0.00263 -0.00879 0.00000 -0.00829 1.85115 A23 2.26499 0.01485 0.03447 0.00000 0.03414 2.29913 A24 2.15860 -0.01759 -0.02580 0.00000 -0.02605 2.13255 A25 1.97805 -0.05922 -0.06525 0.00000 -0.06300 1.91505 A26 1.88512 0.00705 0.02403 0.00000 0.02497 1.91008 A27 1.90834 0.03035 0.03674 0.00000 0.03615 1.94448 A28 2.11244 0.00965 0.01063 0.00000 0.01172 2.12416 A29 2.08825 0.00201 -0.00350 0.00000 -0.00355 2.08470 A30 2.09329 0.00288 -0.00064 0.00000 -0.00069 2.09260 A31 2.10143 -0.00497 0.00397 0.00000 0.00392 2.10535 A32 2.09270 0.00171 -0.00099 0.00000 -0.00109 2.09160 A33 2.09033 0.00380 -0.00233 0.00000 -0.00243 2.08790 A34 2.09972 -0.00565 0.00299 0.00000 0.00289 2.10260 D1 -0.00555 0.00012 -0.00313 0.00000 -0.00327 -0.00883 D2 3.11647 -0.01051 -0.01455 0.00000 -0.01492 3.10155 D3 3.13961 0.00511 -0.00099 0.00000 -0.00098 3.13863 D4 -0.02155 -0.00553 -0.01241 0.00000 -0.01262 -0.03417 D5 -2.15698 -0.01641 -0.02162 0.00000 -0.02314 -2.18012 D6 1.34399 0.00364 0.02222 0.00000 0.02294 1.36692 D7 -0.03887 -0.01194 -0.02242 0.00000 -0.02260 -0.06146 D8 0.98818 -0.01145 -0.01949 0.00000 -0.02085 0.96733 D9 -1.79404 0.00860 0.02436 0.00000 0.02523 -1.76881 D10 3.10629 -0.00698 -0.02029 0.00000 -0.02030 3.08598 D11 2.16086 0.01919 0.02367 0.00000 0.02444 2.18529 D12 -1.34084 0.00271 -0.02033 0.00000 -0.02105 -1.36189 D13 0.07741 0.02175 0.04441 0.00000 0.04489 0.12230 D14 -1.00031 0.00864 0.01225 0.00000 0.01278 -0.98752 D15 1.78118 -0.00783 -0.03175 0.00000 -0.03270 1.74848 D16 -3.08376 0.01120 0.03298 0.00000 0.03324 -3.05052 D17 1.08630 -0.01131 0.01114 0.00000 0.01250 1.09880 D18 -2.05475 -0.00251 0.01118 0.00000 0.01158 -2.04317 D19 3.13126 -0.00550 -0.00583 0.00000 -0.00460 3.12666 D20 -0.00979 0.00329 -0.00579 0.00000 -0.00551 -0.01530 D21 -1.06862 -0.02779 0.00002 0.00000 0.00215 -1.06646 D22 2.07352 -0.01899 0.00006 0.00000 0.00124 2.07475 D23 -0.07205 -0.01793 -0.04099 0.00000 -0.04116 -0.11321 D24 -2.20806 -0.02661 -0.04921 0.00000 -0.04724 -2.25530 D25 1.27460 -0.00803 -0.01669 0.00000 -0.01536 1.25924 D26 -1.07474 0.00584 -0.00450 0.00000 -0.00566 -1.08039 D27 2.04780 -0.00085 -0.01511 0.00000 -0.01561 2.03219 D28 -3.10031 0.01028 0.02360 0.00000 0.02233 -3.07798 D29 0.02223 0.00358 0.01298 0.00000 0.01238 0.03461 D30 1.10934 0.01303 0.02298 0.00000 0.02069 1.13003 D31 -2.05131 0.00633 0.01237 0.00000 0.01074 -2.04057 D32 0.04250 0.01349 0.02455 0.00000 0.02434 0.06684 D33 -2.07454 0.00821 0.00161 0.00000 0.00277 -2.07176 D34 2.20799 0.02353 0.04946 0.00000 0.04691 2.25490 D35 0.09095 0.01826 0.02653 0.00000 0.02534 0.11629 D36 -1.27282 0.00637 0.01785 0.00000 0.01530 -1.25752 D37 2.89332 0.00109 -0.00509 0.00000 -0.00626 2.88706 D38 -0.01226 0.00058 -0.00690 0.00000 -0.00660 -0.01887 D39 -3.13625 0.00634 0.00262 0.00000 0.00137 -3.13488 D40 3.12883 -0.00748 -0.00691 0.00000 -0.00578 3.12305 D41 0.00484 -0.00173 0.00261 0.00000 0.00220 0.00704 D42 -2.03225 -0.01881 -0.01454 0.00000 -0.01399 -2.04624 D43 1.14099 -0.01370 0.00340 0.00000 0.00394 1.14493 D44 1.10997 -0.00864 -0.01450 0.00000 -0.01504 1.09493 D45 -1.99998 -0.00353 0.00343 0.00000 0.00288 -1.99709 D46 1.13850 -0.00884 0.00175 0.00000 0.00119 1.13969 D47 -2.02533 -0.01277 -0.01085 0.00000 -0.01141 -2.03674 D48 -2.02505 -0.01628 -0.01036 0.00000 -0.00980 -2.03484 D49 1.09431 -0.02021 -0.02296 0.00000 -0.02240 1.07191 D50 0.01214 0.00083 0.00655 0.00000 0.00655 0.01869 D51 2.11608 -0.00790 0.02204 0.00000 0.02067 2.13675 Item Value Threshold Converged? Maximum Force 0.149113 0.000450 NO RMS Force 0.025102 0.000300 NO Maximum Displacement 0.231923 0.001800 NO RMS Displacement 0.066956 0.001200 NO Predicted change in Energy=-3.192544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888554 1.490108 -0.102834 2 6 0 1.186940 2.722793 -0.108094 3 1 0 1.344262 0.538619 -0.031090 4 1 0 0.092653 2.736125 -0.048790 5 6 0 1.992776 4.065781 -0.156897 6 1 0 1.651537 4.682299 -1.008594 7 6 0 3.464712 1.502330 -0.193455 8 1 0 3.820542 0.854968 -1.078010 9 6 0 2.164442 3.686267 1.367067 10 6 0 3.226268 1.877617 1.362492 11 16 0 4.441192 2.882334 -0.385043 12 8 0 3.565129 4.144772 -0.362686 13 8 0 5.235437 2.770710 -1.704438 14 6 0 3.552750 1.242041 2.489759 15 6 0 1.779512 4.279007 2.482735 16 1 0 2.507913 4.620419 3.179538 17 1 0 0.742528 4.370573 2.698468 18 1 0 4.578250 1.113962 2.739325 19 1 0 2.788209 0.897075 3.144705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418380 0.000000 3 H 1.098514 2.191186 0.000000 4 H 2.186490 1.095974 2.529006 0.000000 5 C 2.578347 1.566962 3.588491 2.321667 0.000000 6 H 3.326659 2.205995 4.268491 2.671879 1.105407 7 C 1.578808 2.585549 2.334825 3.593600 2.956216 8 H 2.255426 3.371256 2.707043 4.300604 3.807689 9 C 2.657035 2.014918 3.540512 2.683231 1.579863 10 C 2.021589 2.652509 2.697579 3.542357 2.935661 11 S 2.921283 3.269910 3.899905 4.363970 2.728981 12 O 3.150502 2.782557 4.248122 3.760440 1.587729 13 O 3.925137 4.352119 4.787856 5.402831 3.819285 14 C 3.090732 3.812943 3.424456 4.544094 4.172747 15 C 3.804605 3.079828 4.527611 3.410953 2.656803 16 H 4.577818 4.019264 5.321964 4.450410 3.421226 17 H 4.178247 3.284734 4.743041 3.262083 3.131953 18 H 3.931135 4.711382 4.297080 5.524996 4.877091 19 H 3.421634 4.059312 3.507013 4.565801 4.644781 6 7 8 9 10 6 H 0.000000 7 C 3.750235 0.000000 8 H 4.399757 1.152445 0.000000 9 C 2.626579 2.982535 4.091127 0.000000 10 C 3.996006 1.618229 2.712014 2.097310 0.000000 11 S 3.377997 1.701362 2.230610 2.983251 2.353587 12 O 2.089968 2.649759 3.376349 2.272487 2.868981 13 O 4.121008 2.650910 2.462602 4.438851 3.773650 14 C 5.261983 2.697246 3.598682 3.026893 1.334646 15 C 3.516873 4.208542 5.344974 1.320692 3.019060 16 H 4.275237 4.692017 5.833380 2.067767 3.367588 17 H 3.829592 4.899013 6.007947 2.064641 3.764124 18 H 5.945215 3.161012 3.900416 3.785012 2.075258 19 H 5.733222 3.459378 4.347275 3.365810 2.080779 11 12 13 14 15 11 S 0.000000 12 O 1.536794 0.000000 13 O 1.544049 2.545245 0.000000 14 C 3.427007 4.069698 4.770697 0.000000 15 C 4.154442 3.361973 5.634784 3.516759 0.000000 16 H 4.411886 3.727102 5.891861 3.602904 1.064267 17 H 5.040140 4.169979 6.490868 4.210537 1.063137 18 H 3.592715 4.453616 4.787874 1.063173 4.232763 19 H 4.374097 4.842822 5.745747 1.064179 3.590702 16 17 18 19 16 H 0.000000 17 H 1.846737 0.000000 18 H 4.095769 5.031893 0.000000 19 H 3.734042 4.055753 1.848139 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 -0.393412 0.506259 1.736682 2 6 0 -1.034035 -0.741156 1.523709 3 1 0 -0.708580 1.162015 2.559717 4 1 0 -1.845371 -1.065823 2.185134 5 6 0 -0.599606 -1.631011 0.309295 6 1 0 -0.317575 -2.640545 0.660330 7 6 0 0.774976 0.945343 0.769879 8 1 0 1.725025 1.190340 1.374456 9 6 0 -1.501476 -0.563917 -0.428208 10 6 0 -0.530167 1.270802 -0.129756 11 16 0 1.424791 0.012433 -0.495843 12 8 0 0.638680 -1.301434 -0.628206 13 8 0 2.921629 -0.251268 -0.223766 14 6 0 -1.013531 2.417755 -0.611564 15 6 0 -2.627355 -0.666695 -1.110894 16 1 0 -2.646969 -0.405265 -2.142366 17 1 0 -3.517847 -0.967067 -0.613841 18 1 0 -0.453025 2.957949 -1.335692 19 1 0 -1.967142 2.766794 -0.293326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4990505 0.9729774 0.8455040 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 345.5134880825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999421 0.004927 0.013267 -0.030947 Ang= 3.90 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) = 0.338805348600 A.U. after 21 cycles NFock= 20 Conv=0.80D-08 -V/T= 1.0100 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 0.001666894 0.058059249 -0.007413084 2 6 0.045612662 -0.038098025 -0.029723935 3 1 0.011434785 0.006745178 -0.000785602 4 1 0.010328927 0.005908911 -0.003846403 5 6 0.030497785 -0.086091436 0.036745179 6 1 0.000459476 0.013893991 0.028941550 7 6 -0.090606068 0.009418894 0.036420276 8 1 -0.001469732 -0.015351991 0.040448447 9 6 0.011143974 0.009445181 -0.037393902 10 6 0.002566400 -0.012812063 -0.037097715 11 16 0.120447559 0.009221354 -0.062449085 12 8 -0.099665366 0.035876907 -0.003414776 13 8 -0.035026327 -0.000774557 0.042920050 14 6 -0.013374560 0.020634734 -0.028897812 15 6 0.005656387 -0.015107537 -0.015999235 16 1 0.001173370 -0.010403661 0.018597746 17 1 -0.007339592 0.016812454 0.003481681 18 1 0.007069601 -0.019259906 0.000196329 19 1 -0.000576175 0.011882322 0.019270292 ------------------------------------------------------------------- Cartesian Forces: Max 0.120447559 RMS 0.035055229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067139656 RMS 0.018411998 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.00247 0.01494 Eigenvalues --- 0.01924 0.02154 0.02156 0.02196 0.03270 Eigenvalues --- 0.04028 0.04380 0.04857 0.05737 0.07018 Eigenvalues --- 0.07181 0.08627 0.09921 0.15295 0.15933 Eigenvalues --- 0.15994 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.17136 0.18548 0.19296 0.19965 Eigenvalues --- 0.24549 0.24991 0.28446 0.30604 0.33641 Eigenvalues --- 0.33726 0.35851 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37347 0.37768 0.40304 0.41402 Eigenvalues --- 0.44167 0.46800 0.49746 0.55759 0.85684 Eigenvalues --- 1.17470 RFO step: Lambda=-9.55123987D-02 EMin= 2.36109808D-03 Quartic linear search produced a step of -0.04471. Iteration 1 RMS(Cart)= 0.08569142 RMS(Int)= 0.00471648 Iteration 2 RMS(Cart)= 0.00502424 RMS(Int)= 0.00100539 Iteration 3 RMS(Cart)= 0.00001752 RMS(Int)= 0.00100525 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68035 -0.06714 -0.00067 -0.13183 -0.13196 2.54839 R2 2.07589 -0.01156 0.00003 -0.02600 -0.02597 2.04992 R3 2.98351 -0.04743 -0.00560 -0.07739 -0.08194 2.90157 R4 2.07109 -0.01045 0.00011 -0.02363 -0.02352 2.04757 R5 2.96113 -0.03474 -0.00522 -0.05877 -0.06453 2.89660 R6 2.08892 -0.01469 -0.00108 -0.02786 -0.02894 2.05998 R7 2.98551 -0.03813 -0.00799 -0.03485 -0.04345 2.94206 R8 3.00037 -0.05754 -0.00593 -0.08889 -0.09424 2.90613 R9 2.17781 -0.02288 -0.00252 -0.04143 -0.04395 2.13386 R10 3.05801 -0.05130 -0.00920 -0.05321 -0.06234 2.99567 R11 3.21511 0.05294 -0.00942 0.06353 0.05391 3.26902 R12 3.96334 -0.02974 -0.00293 -0.15453 -0.15846 3.80488 R13 2.49575 0.00138 0.00670 -0.02178 -0.01508 2.48067 R14 2.52212 -0.01596 0.00628 -0.06389 -0.05761 2.46450 R15 2.90412 0.04125 -0.00441 0.04490 0.04102 2.94514 R16 2.91783 -0.05464 0.00385 -0.11765 -0.11380 2.80403 R17 2.00911 0.00919 0.00021 0.01834 0.01855 2.02766 R18 2.01101 0.00842 0.00018 0.01685 0.01703 2.02804 R19 2.01117 0.00964 0.00018 0.01928 0.01945 2.03063 R20 2.00904 0.00931 0.00021 0.01846 0.01867 2.02771 A1 2.10355 0.00207 -0.00017 0.02143 0.02089 2.12445 A2 2.07932 0.00942 0.00029 0.00866 0.00917 2.08849 A3 2.10030 -0.01151 -0.00012 -0.03025 -0.03070 2.06960 A4 2.09933 0.00150 -0.00011 0.02118 0.02086 2.12020 A5 2.08356 0.00906 0.00024 0.00260 0.00087 2.08443 A6 2.09987 -0.01082 -0.00012 -0.02572 -0.02588 2.07399 A7 1.92117 0.00277 -0.00090 0.00168 0.00498 1.92615 A8 1.38976 0.00816 0.00055 0.05601 0.05637 1.44613 A9 2.16032 0.00978 -0.00100 0.01764 0.01393 2.17424 A10 2.71587 -0.01605 0.00186 -0.09549 -0.09462 2.62125 A11 1.74985 -0.00665 0.00178 -0.00559 -0.00675 1.74310 A12 1.60017 0.00741 -0.00293 0.03101 0.02771 1.62788 A13 1.92618 0.00090 -0.00096 -0.00212 -0.00574 1.92044 A14 1.36893 0.00615 0.00090 0.02461 0.02508 1.39402 A15 2.19656 0.00231 -0.00163 0.02396 0.02089 2.21745 A16 2.72327 -0.01890 0.00176 -0.10885 -0.10770 2.61557 A17 1.76398 0.00353 0.00158 0.02107 0.02477 1.78875 A18 1.57553 0.00452 -0.00255 0.03892 0.03603 1.61156 A19 1.83389 -0.00347 0.00070 -0.00370 -0.00400 1.82989 A20 2.31229 0.01612 -0.00177 0.04587 0.04450 2.35679 A21 2.13701 -0.01265 0.00107 -0.04216 -0.04067 2.09635 A22 1.85115 0.00164 0.00037 0.00758 0.00792 1.85907 A23 2.29913 0.01037 -0.00153 0.03097 0.02944 2.32857 A24 2.13255 -0.01214 0.00116 -0.03877 -0.03758 2.09497 A25 1.91505 -0.03803 0.00282 -0.07921 -0.07732 1.83773 A26 1.91008 -0.00113 -0.00112 -0.02353 -0.02322 1.88686 A27 1.94448 0.02040 -0.00162 0.05534 0.05138 1.99586 A28 2.12416 0.00551 -0.00052 0.01209 0.01194 2.13610 A29 2.08470 0.00520 0.00016 0.01891 0.01900 2.10371 A30 2.09260 0.00465 0.00003 0.01737 0.01733 2.10993 A31 2.10535 -0.00992 -0.00018 -0.03700 -0.03725 2.06810 A32 2.09160 0.00290 0.00005 0.01055 0.01044 2.10205 A33 2.08790 0.00776 0.00011 0.02849 0.02844 2.11634 A34 2.10260 -0.01080 -0.00013 -0.04057 -0.04085 2.06176 D1 -0.00883 0.00029 0.00015 0.00252 0.00299 -0.00583 D2 3.10155 -0.00970 0.00067 -0.06914 -0.06961 3.03194 D3 3.13863 0.00538 0.00004 0.03543 0.03653 -3.10803 D4 -0.03417 -0.00460 0.00056 -0.03622 -0.03608 -0.07025 D5 -2.18012 -0.01687 0.00103 -0.10796 -0.10739 -2.28751 D6 1.36692 0.00116 -0.00103 0.00340 0.00287 1.36979 D7 -0.06146 -0.00854 0.00101 -0.05736 -0.05645 -0.11791 D8 0.96733 -0.01183 0.00093 -0.07529 -0.07508 0.89224 D9 -1.76881 0.00620 -0.00113 0.03607 0.03517 -1.73364 D10 3.08598 -0.00350 0.00091 -0.02469 -0.02414 3.06184 D11 2.18529 0.01816 -0.00109 0.12881 0.12656 2.31186 D12 -1.36189 0.00513 0.00094 0.04928 0.05044 -1.31145 D13 0.12230 0.01746 -0.00201 0.12155 0.12052 0.24282 D14 -0.98752 0.00839 -0.00057 0.05799 0.05673 -0.93079 D15 1.74848 -0.00464 0.00146 -0.02154 -0.01939 1.72909 D16 -3.05052 0.00770 -0.00149 0.05074 0.05069 -2.99983 D17 1.09880 -0.01420 -0.00056 -0.03251 -0.03284 1.06596 D18 -2.04317 -0.00625 -0.00052 -0.01276 -0.01222 -2.05539 D19 3.12666 -0.00186 0.00021 0.02034 0.01827 -3.13825 D20 -0.01530 0.00609 0.00025 0.04010 0.03889 0.02359 D21 -1.06646 -0.02197 -0.00010 -0.03934 -0.03965 -1.10611 D22 2.07475 -0.01402 -0.00006 -0.01958 -0.01903 2.05572 D23 -0.11321 -0.01435 0.00184 -0.10898 -0.10627 -0.21947 D24 -2.25530 -0.01838 0.00211 -0.11757 -0.11596 -2.37126 D25 1.25924 -0.00051 0.00069 -0.02222 -0.02002 1.23922 D26 -1.08039 0.00834 0.00025 -0.00331 -0.00328 -1.08367 D27 2.03219 0.00281 0.00070 -0.01287 -0.01210 2.02009 D28 -3.07798 0.00649 -0.00100 0.03053 0.02790 -3.05008 D29 0.03461 0.00096 -0.00055 0.02096 0.01908 0.05368 D30 1.13003 0.00869 -0.00093 0.00801 0.00722 1.13725 D31 -2.04057 0.00316 -0.00048 -0.00155 -0.00160 -2.04217 D32 0.06684 0.00910 -0.00109 0.06372 0.06242 0.12926 D33 -2.07176 0.00907 -0.00012 0.06145 0.06070 -2.01106 D34 2.25490 0.01575 -0.00210 0.10030 0.09722 2.35212 D35 0.11629 0.01573 -0.00113 0.09803 0.09551 0.21180 D36 -1.25752 -0.00152 -0.00068 0.00833 0.00688 -1.25064 D37 2.88706 -0.00154 0.00028 0.00606 0.00517 2.89223 D38 -0.01887 0.00172 0.00030 0.02580 0.02632 0.00745 D39 -3.13488 0.00617 -0.00006 0.03291 0.03248 -3.10240 D40 3.12305 -0.00523 0.00026 0.00852 0.00946 3.13251 D41 0.00704 -0.00079 -0.00010 0.01562 0.01562 0.02265 D42 -2.04624 -0.01983 0.00063 -0.16557 -0.16513 -2.21137 D43 1.14493 -0.01639 -0.00018 -0.12911 -0.12948 1.01545 D44 1.09493 -0.01073 0.00067 -0.14296 -0.14208 0.95284 D45 -1.99709 -0.00729 -0.00013 -0.10649 -0.10643 -2.10353 D46 1.13969 -0.01178 -0.00005 -0.14373 -0.14405 0.99563 D47 -2.03674 -0.01405 0.00051 -0.16828 -0.16804 -2.20478 D48 -2.03484 -0.01780 0.00044 -0.15372 -0.15301 -2.18786 D49 1.07191 -0.02006 0.00100 -0.17826 -0.17699 0.89492 D50 0.01869 0.00170 -0.00029 0.01722 0.01634 0.03503 D51 2.13675 -0.01206 -0.00092 -0.02965 -0.03311 2.10364 Item Value Threshold Converged? Maximum Force 0.067140 0.000450 NO RMS Force 0.018412 0.000300 NO Maximum Displacement 0.448822 0.001800 NO RMS Displacement 0.085901 0.001200 NO Predicted change in Energy=-6.983279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913268 1.523044 -0.138544 2 6 0 1.225202 2.682436 -0.169462 3 1 0 1.412675 0.564941 -0.048123 4 1 0 0.143433 2.700114 -0.110347 5 6 0 1.988223 4.011732 -0.152420 6 1 0 1.604604 4.679166 -0.924218 7 6 0 3.447923 1.548876 -0.180520 8 1 0 3.825786 0.825281 -0.960712 9 6 0 2.184721 3.656453 1.350582 10 6 0 3.204370 1.920298 1.341227 11 16 0 4.460734 2.929134 -0.428746 12 8 0 3.498128 4.154628 -0.406929 13 8 0 5.186805 2.744076 -1.709495 14 6 0 3.492657 1.326561 2.466037 15 6 0 1.830868 4.206260 2.488876 16 1 0 2.565436 4.411842 3.245730 17 1 0 0.799695 4.390703 2.721325 18 1 0 4.506985 1.067674 2.701453 19 1 0 2.732092 1.134581 3.198446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348548 0.000000 3 H 1.084773 2.129239 0.000000 4 H 2.125701 1.083527 2.484715 0.000000 5 C 2.489856 1.532814 3.496070 2.263927 0.000000 6 H 3.267057 2.168070 4.210846 2.591149 1.090093 7 C 1.535446 2.495109 2.264486 3.499990 2.863071 8 H 2.195576 3.292133 2.593010 4.218748 3.766091 9 C 2.615840 2.044485 3.479926 2.686216 1.556872 10 C 2.003616 2.603870 2.641488 3.476278 2.843253 11 S 2.924190 3.255266 3.876203 4.335080 2.713242 12 O 3.083673 2.718442 4.166978 3.668453 1.537857 13 O 3.830776 4.250858 4.663994 5.291011 3.776553 14 C 3.052362 3.731702 3.350730 4.443163 4.041012 15 C 3.756298 3.123401 4.457630 3.445559 2.653121 16 H 4.497087 4.055934 5.193937 4.478768 3.469969 17 H 4.200282 3.384653 4.762567 3.362609 3.132831 18 H 3.873024 4.649700 4.169853 5.441660 4.812093 19 H 3.457872 4.001171 3.550431 4.483320 4.478799 6 7 8 9 10 6 H 0.000000 7 C 3.708049 0.000000 8 H 4.448304 1.129190 0.000000 9 C 2.560701 2.895140 4.006334 0.000000 10 C 3.911884 1.585240 2.623765 2.013456 0.000000 11 S 3.386086 1.729888 2.261050 2.979134 2.393534 12 O 2.031788 2.616051 3.390956 2.249902 2.852116 13 O 4.146492 2.605758 2.468769 4.382809 3.730356 14 C 5.128209 2.656254 3.479205 2.895399 1.304159 15 C 3.453121 4.099052 5.225933 1.312712 2.903313 16 H 4.287554 4.551323 5.669749 2.075365 3.200493 17 H 3.744472 4.848690 5.952046 2.082392 3.713493 18 H 5.883212 3.107883 3.732859 3.730891 2.067364 19 H 5.552627 3.478715 4.311661 3.173965 2.071149 11 12 13 14 15 11 S 0.000000 12 O 1.558500 0.000000 13 O 1.483827 2.556944 0.000000 14 C 3.447489 4.031367 4.723828 0.000000 15 C 4.130347 3.341871 5.570153 3.324865 0.000000 16 H 4.392305 3.778622 5.848698 3.314606 1.074561 17 H 5.046022 4.138024 6.449053 4.087319 1.073019 18 H 3.642159 4.495455 4.767488 1.072989 4.130075 19 H 4.400584 4.765104 5.718738 1.073190 3.278858 16 17 18 19 16 H 0.000000 17 H 1.842089 0.000000 18 H 3.905037 4.978646 0.000000 19 H 3.281836 3.816298 1.844376 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 -0.363007 0.407062 1.734286 2 6 0 -0.922484 -0.802375 1.527333 3 1 0 -0.676667 1.048379 2.551024 4 1 0 -1.704603 -1.182089 2.173969 5 6 0 -0.543926 -1.603199 0.276376 6 1 0 -0.310803 -2.634335 0.542297 7 6 0 0.711226 0.923050 0.766104 8 1 0 1.604916 1.299303 1.344742 9 6 0 -1.465153 -0.565465 -0.429527 10 6 0 -0.594302 1.216698 -0.083809 11 16 0 1.447464 0.051714 -0.534373 12 8 0 0.656142 -1.287392 -0.631978 13 8 0 2.889102 -0.110747 -0.222882 14 6 0 -1.155543 2.312060 -0.515111 15 6 0 -2.585211 -0.629979 -1.111085 16 1 0 -2.653147 -0.190950 -2.089512 17 1 0 -3.474733 -1.049443 -0.681934 18 1 0 -0.609491 2.996794 -1.135009 19 1 0 -2.186448 2.522911 -0.304126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595375 0.9847524 0.8697629 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8859933402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 -0.015389 -0.005450 -0.017340 Ang= -2.73 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) = 0.254636391256 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0075 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 0.007695450 0.003721493 -0.021838781 2 6 0.007372361 -0.002140783 -0.032994956 3 1 0.004741493 -0.003379699 -0.002014353 4 1 -0.000519361 0.006137051 -0.003608346 5 6 0.028494944 -0.059102680 0.031489539 6 1 -0.003549179 0.017602383 0.021379728 7 6 -0.061369809 0.006607334 0.039698006 8 1 0.001519658 -0.014622894 0.032746503 9 6 0.023684935 -0.014015252 -0.025369882 10 6 -0.001380607 0.032900938 -0.049221787 11 16 0.083586459 0.005549161 -0.032901817 12 8 -0.079084771 0.029267078 -0.005047622 13 8 -0.012651543 0.000747528 0.010488002 14 6 -0.000776359 0.000794957 0.010519709 15 6 0.001532977 -0.008386341 -0.000651300 16 1 -0.003114801 -0.012979257 0.013199216 17 1 -0.000718332 0.019219623 -0.000402612 18 1 0.000968987 -0.020317750 -0.000602662 19 1 0.003567496 0.012397110 0.015133414 ------------------------------------------------------------------- Cartesian Forces: Max 0.083586459 RMS 0.025363784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045487732 RMS 0.013028543 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= -8.42D-02 DEPred=-6.98D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 8.4853D-01 2.0217D+00 Trust test= 1.21D+00 RLast= 6.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00239 0.00252 0.00270 0.01557 Eigenvalues --- 0.01990 0.02117 0.02161 0.02198 0.02424 Eigenvalues --- 0.03484 0.04538 0.05019 0.05455 0.06846 Eigenvalues --- 0.07073 0.09012 0.09807 0.14084 0.15566 Eigenvalues --- 0.15919 0.15988 0.16000 0.16000 0.16002 Eigenvalues --- 0.16074 0.16933 0.18193 0.18882 0.19596 Eigenvalues --- 0.24194 0.24986 0.28212 0.31454 0.33726 Eigenvalues --- 0.33950 0.36874 0.37187 0.37230 0.37230 Eigenvalues --- 0.37235 0.37387 0.37993 0.41067 0.41528 Eigenvalues --- 0.43460 0.47724 0.55118 0.64250 0.77277 Eigenvalues --- 1.16674 RFO step: Lambda=-6.96467838D-02 EMin= 2.02795724D-03 Quartic linear search produced a step of 1.44843. Iteration 1 RMS(Cart)= 0.14617451 RMS(Int)= 0.03977209 Iteration 2 RMS(Cart)= 0.05119076 RMS(Int)= 0.00659613 Iteration 3 RMS(Cart)= 0.00299997 RMS(Int)= 0.00627899 Iteration 4 RMS(Cart)= 0.00000783 RMS(Int)= 0.00627899 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00627899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54839 -0.01050 -0.19114 0.04883 -0.13328 2.41510 R2 2.04992 0.00063 -0.03761 0.02129 -0.01632 2.03360 R3 2.90157 -0.02017 -0.11869 0.00711 -0.10327 2.79831 R4 2.04757 0.00042 -0.03407 0.01844 -0.01562 2.03195 R5 2.89660 -0.01016 -0.09347 0.02020 -0.07313 2.82347 R6 2.05998 -0.00311 -0.04192 0.01196 -0.02996 2.03002 R7 2.94206 -0.01500 -0.06293 0.01221 -0.05453 2.88753 R8 2.90613 -0.04180 -0.13651 -0.05844 -0.19299 2.71314 R9 2.13386 -0.01275 -0.06365 -0.01018 -0.07383 2.06003 R10 2.99567 -0.02616 -0.09030 -0.00444 -0.09623 2.89944 R11 3.26902 0.04549 0.07808 0.06904 0.14497 3.41399 R12 3.80488 -0.03214 -0.22952 -0.20832 -0.44647 3.35841 R13 2.48067 0.01025 -0.02184 0.02645 0.00460 2.48527 R14 2.46450 0.02568 -0.08345 0.13689 0.05344 2.51794 R15 2.94514 0.03717 0.05941 0.04826 0.10796 3.05310 R16 2.80403 -0.01534 -0.16484 0.00641 -0.15843 2.64560 R17 2.02766 0.00569 0.02687 0.00828 0.03515 2.06280 R18 2.02804 0.00558 0.02466 0.00907 0.03373 2.06177 R19 2.03063 0.00468 0.02818 0.00373 0.03191 2.06253 R20 2.02771 0.00391 0.02705 0.00105 0.02810 2.05581 A1 2.12445 0.00522 0.03026 0.02806 0.05757 2.18202 A2 2.08849 0.00044 0.01328 -0.02127 -0.01346 2.07502 A3 2.06960 -0.00600 -0.04446 -0.00908 -0.05386 2.01573 A4 2.12020 0.00471 0.03022 0.02887 0.05690 2.17710 A5 2.08443 0.00024 0.00126 -0.02305 -0.03721 2.04722 A6 2.07399 -0.00611 -0.03748 -0.01221 -0.04891 2.02508 A7 1.92615 -0.00377 0.00721 -0.03448 -0.00100 1.92516 A8 1.44613 0.01398 0.08165 0.09382 0.17743 1.62356 A9 2.17424 0.00996 0.02017 0.02257 0.02278 2.19702 A10 2.62125 -0.01203 -0.13705 -0.06258 -0.20756 2.41369 A11 1.74310 -0.00184 -0.00978 0.00807 -0.01937 1.72373 A12 1.62788 -0.00177 0.04014 -0.01867 0.01537 1.64325 A13 1.92044 -0.00843 -0.00831 -0.06069 -0.06574 1.85471 A14 1.39402 0.01464 0.03633 0.10858 0.14654 1.54056 A15 2.21745 0.00373 0.03026 0.01778 0.03532 2.25277 A16 2.61557 -0.01369 -0.15600 -0.05626 -0.21606 2.39951 A17 1.78875 0.00781 0.03588 0.02658 0.06476 1.85351 A18 1.61156 -0.00412 0.05218 -0.02740 0.01781 1.62937 A19 1.82989 0.00206 -0.00579 0.02759 0.01627 1.84616 A20 2.35679 0.00685 0.06446 0.00043 0.06758 2.42437 A21 2.09635 -0.00894 -0.05890 -0.02740 -0.08379 2.01255 A22 1.85907 0.00490 0.01148 0.02743 0.03710 1.89617 A23 2.32857 0.00488 0.04264 0.00437 0.04764 2.37621 A24 2.09497 -0.00988 -0.05443 -0.03230 -0.08600 2.00897 A25 1.83773 -0.02581 -0.11199 -0.04185 -0.15887 1.67886 A26 1.88686 0.00235 -0.03363 0.01575 -0.00803 1.87883 A27 1.99586 0.01383 0.07442 0.04382 0.10911 2.10498 A28 2.13610 0.00664 0.01729 0.01028 0.02794 2.16404 A29 2.10371 0.00532 0.02752 0.02203 0.04933 2.15303 A30 2.10993 0.00367 0.02510 0.01186 0.03673 2.14666 A31 2.06810 -0.00895 -0.05395 -0.03082 -0.08501 1.98309 A32 2.10205 0.00242 0.01513 0.00945 0.02419 2.12624 A33 2.11634 0.00580 0.04120 0.01739 0.05820 2.17455 A34 2.06176 -0.00815 -0.05917 -0.02099 -0.08055 1.98121 D1 -0.00583 0.00084 0.00433 0.00534 0.01158 0.00575 D2 3.03194 -0.01281 -0.10083 -0.06775 -0.17273 2.85921 D3 -3.10803 0.01093 0.05291 0.07463 0.13404 -2.97399 D4 -0.07025 -0.00272 -0.05226 0.00154 -0.05027 -0.12052 D5 -2.28751 -0.02064 -0.15555 -0.12086 -0.27174 -2.55925 D6 1.36979 -0.00941 0.00415 -0.08794 -0.07892 1.29087 D7 -0.11791 -0.01456 -0.08176 -0.13253 -0.21292 -0.33083 D8 0.89224 -0.01112 -0.10876 -0.05460 -0.16316 0.72908 D9 -1.73364 0.00011 0.05095 -0.02167 0.02965 -1.70399 D10 3.06184 -0.00504 -0.03497 -0.06627 -0.10435 2.95750 D11 2.31186 0.02192 0.18332 0.12160 0.29105 2.60290 D12 -1.31145 0.01424 0.07306 0.08692 0.15760 -1.15385 D13 0.24282 0.02037 0.17457 0.12589 0.30215 0.54497 D14 -0.93079 0.00928 0.08217 0.05294 0.12922 -0.80157 D15 1.72909 0.00159 -0.02809 0.01827 -0.00423 1.72486 D16 -2.99983 0.00773 0.07342 0.05723 0.14033 -2.85951 D17 1.06596 -0.00504 -0.04756 0.00977 -0.04192 1.02404 D18 -2.05539 -0.00275 -0.01770 -0.02860 -0.04479 -2.10018 D19 -3.13825 0.00374 0.02647 0.06380 0.07053 -3.06772 D20 0.02359 0.00603 0.05633 0.02543 0.06766 0.09124 D21 -1.10611 -0.01505 -0.05743 -0.01352 -0.07454 -1.18065 D22 2.05572 -0.01277 -0.02757 -0.05189 -0.07741 1.97831 D23 -0.21947 -0.01691 -0.15392 -0.11845 -0.26831 -0.48778 D24 -2.37126 -0.01656 -0.16795 -0.09327 -0.26348 -2.63474 D25 1.23922 -0.00135 -0.02900 -0.01776 -0.03816 1.20106 D26 -1.08367 0.00245 -0.00475 0.01081 0.00986 -1.07380 D27 2.02009 -0.00102 -0.01752 -0.00597 -0.02353 1.99656 D28 -3.05008 0.00078 0.04041 -0.02916 0.01387 -3.03621 D29 0.05368 -0.00269 0.02763 -0.04594 -0.01952 0.03416 D30 1.13725 0.00581 0.01045 0.02505 0.04120 1.17845 D31 -2.04217 0.00234 -0.00232 0.00827 0.00780 -2.03437 D32 0.12926 0.01525 0.09041 0.12892 0.21637 0.34563 D33 -2.01106 0.01222 0.08792 0.09238 0.17703 -1.83403 D34 2.35212 0.01439 0.14082 0.08180 0.22238 2.57450 D35 0.21180 0.01136 0.13833 0.04526 0.18305 0.39484 D36 -1.25064 0.00037 0.00997 0.01511 0.01687 -1.23376 D37 2.89223 -0.00266 0.00748 -0.02142 -0.02246 2.86976 D38 0.00745 -0.00025 0.03812 -0.01802 0.02019 0.02765 D39 -3.10240 0.00234 0.04704 -0.00467 0.04293 -3.05947 D40 3.13251 -0.00192 0.01370 0.01359 0.02410 -3.12658 D41 0.02265 0.00067 0.02262 0.02695 0.04684 0.06949 D42 -2.21137 -0.01617 -0.23918 -0.03349 -0.27561 -2.48699 D43 1.01545 -0.01671 -0.18755 -0.11440 -0.30490 0.71055 D44 0.95284 -0.01375 -0.20580 -0.07689 -0.27974 0.67310 D45 -2.10353 -0.01428 -0.15416 -0.15780 -0.30903 -2.41255 D46 0.99563 -0.01437 -0.20865 -0.08408 -0.29163 0.70400 D47 -2.20478 -0.01371 -0.24339 -0.02310 -0.26538 -2.47016 D48 -2.18786 -0.01792 -0.22163 -0.10154 -0.32427 -2.51213 D49 0.89492 -0.01726 -0.25636 -0.04056 -0.29802 0.59690 D50 0.03503 -0.00017 0.02367 -0.00550 0.01698 0.05201 D51 2.10364 -0.00670 -0.04796 0.01052 -0.04903 2.05461 Item Value Threshold Converged? Maximum Force 0.045488 0.000450 NO RMS Force 0.013029 0.000300 NO Maximum Displacement 0.878124 0.001800 NO RMS Displacement 0.187122 0.001200 NO Predicted change in Energy=-1.392830D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915504 1.528629 -0.310803 2 6 0 1.230493 2.605329 -0.380123 3 1 0 1.503052 0.539468 -0.213297 4 1 0 0.156844 2.651860 -0.344122 5 6 0 1.950905 3.892353 -0.141466 6 1 0 1.499259 4.683464 -0.710805 7 6 0 3.385165 1.624376 -0.156861 8 1 0 3.804502 0.773196 -0.693531 9 6 0 2.231622 3.557281 1.322689 10 6 0 3.158440 2.041030 1.302293 11 16 0 4.477152 3.022673 -0.497665 12 8 0 3.327209 4.156659 -0.453317 13 8 0 5.160886 2.747043 -1.687839 14 6 0 3.421306 1.522945 2.501409 15 6 0 1.977385 4.044830 2.517374 16 1 0 2.711059 4.002540 3.324337 17 1 0 1.025078 4.475889 2.818711 18 1 0 4.353802 1.008970 2.741919 19 1 0 2.733944 1.599265 3.345255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.278017 0.000000 3 H 1.076134 2.090431 0.000000 4 H 2.087018 1.075260 2.508304 0.000000 5 C 2.370046 1.494116 3.383427 2.190559 0.000000 6 H 3.207218 2.121375 4.173756 2.462510 1.074238 7 C 1.480800 2.377967 2.173146 3.393059 2.683480 8 H 2.070139 3.174974 2.362611 4.117873 3.670115 9 C 2.623672 2.192724 3.463707 2.811183 1.528014 10 C 2.099886 2.620293 2.700373 3.477553 2.640072 11 S 2.971384 3.275483 3.884900 4.338910 2.695394 12 O 2.986597 2.609253 4.058231 3.511063 1.435731 13 O 3.730049 4.144658 4.519670 5.182189 3.742591 14 C 3.189986 3.778153 3.466490 4.475288 3.842000 15 C 3.785985 3.320467 4.468682 3.666456 2.663341 16 H 4.468488 4.226973 5.095783 4.669684 3.549897 17 H 4.390109 3.711297 4.991687 3.752922 3.155997 18 H 3.941377 4.695803 4.132858 5.462343 4.733046 19 H 3.747212 4.141373 3.911721 4.621786 4.246014 6 7 8 9 10 6 H 0.000000 7 C 3.636141 0.000000 8 H 4.539234 1.090122 0.000000 9 C 2.437159 2.693669 3.780242 0.000000 10 C 3.713207 1.534319 2.451145 1.777196 0.000000 11 S 3.416358 1.806604 2.356050 2.939711 2.437719 12 O 1.919694 2.550236 3.425396 2.171120 2.754367 13 O 4.255800 2.599512 2.593164 4.277891 3.667306 14 C 4.899129 2.660450 3.304029 2.635005 1.332438 15 C 3.325297 3.871948 4.934760 1.315148 2.624220 16 H 4.267844 4.269523 5.269492 2.105875 2.852426 17 H 3.567271 4.749228 5.811280 2.130181 3.574814 18 H 5.794103 3.117677 3.487067 3.607180 2.136951 19 H 5.242934 3.562237 4.259140 2.859533 2.132850 11 12 13 14 15 11 S 0.000000 12 O 1.615630 0.000000 13 O 1.399992 2.621723 0.000000 14 C 3.515458 3.959257 4.698335 0.000000 15 C 4.047728 3.264895 5.431643 2.906039 0.000000 16 H 4.322838 3.830674 5.718377 2.707407 1.091446 17 H 5.002700 4.013463 6.356321 3.816080 1.087890 18 H 3.816428 4.601236 4.826494 1.091588 3.861893 19 H 4.453415 4.617508 5.704339 1.091039 2.690457 16 17 18 19 16 H 0.000000 17 H 1.822704 0.000000 18 H 3.463997 4.806852 0.000000 19 H 2.403475 3.387099 1.826582 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 -0.229226 -0.122419 1.834261 2 6 0 -0.664217 -1.247447 1.411862 3 1 0 -0.517056 0.342398 2.761172 4 1 0 -1.375905 -1.863477 1.931662 5 6 0 -0.454882 -1.564212 -0.033206 6 1 0 -0.341987 -2.623706 -0.170008 7 6 0 0.580345 0.719144 0.923692 8 1 0 1.302687 1.240969 1.551613 9 6 0 -1.388902 -0.447242 -0.496683 10 6 0 -0.709362 1.056161 0.163948 11 16 0 1.466823 0.245717 -0.577589 12 8 0 0.646176 -1.120830 -0.840923 13 8 0 2.832261 0.209290 -0.270622 14 6 0 -1.441260 2.148976 -0.049286 15 6 0 -2.495689 -0.305728 -1.192821 16 1 0 -2.649996 0.542257 -1.862423 17 1 0 -3.354048 -0.971165 -1.130224 18 1 0 -1.009133 3.131321 -0.248858 19 1 0 -2.532061 2.138844 -0.069745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6101902 0.9887570 0.9157426 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 352.9667403648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992413 -0.117180 -0.013026 -0.034878 Ang= -14.13 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) = 0.129833158025 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0038 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 0.027922934 -0.076635005 -0.023184968 2 6 -0.053491478 0.061450077 -0.022349546 3 1 -0.002856192 -0.010882630 -0.006525828 4 1 -0.009034134 0.003360220 -0.007021342 5 6 0.004720818 -0.011117058 0.025865474 6 1 -0.013362133 0.022470079 0.012173360 7 6 -0.002845805 0.002439506 0.039480690 8 1 0.013091903 -0.014726437 0.018256439 9 6 0.026232058 -0.052957115 0.001941972 10 6 -0.006209391 0.048309189 0.013902297 11 16 0.006496567 0.005757186 0.028181615 12 8 -0.010765145 0.021758115 -0.023604081 13 8 0.022777556 -0.007131615 -0.048317175 14 6 0.005575595 -0.001580284 -0.009065050 15 6 -0.006680873 0.006479662 0.009520090 16 1 -0.008602043 -0.010640348 0.002005503 17 1 0.009164956 0.013608834 -0.005718973 18 1 -0.011472070 -0.010471888 -0.005079673 19 1 0.009336875 0.010509513 -0.000460802 ------------------------------------------------------------------- Cartesian Forces: Max 0.076635005 RMS 0.023250211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080996857 RMS 0.013968685 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= -1.25D-01 DEPred=-1.39D-01 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.44D+00 DXNew= 1.4270D+00 4.3349D+00 Trust test= 8.96D-01 RLast= 1.44D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.00251 0.00266 0.01722 Eigenvalues --- 0.02093 0.02117 0.02174 0.02233 0.02727 Eigenvalues --- 0.03268 0.04642 0.05757 0.06623 0.07012 Eigenvalues --- 0.07511 0.09659 0.10146 0.14084 0.14870 Eigenvalues --- 0.15293 0.15727 0.15894 0.16000 0.16003 Eigenvalues --- 0.16008 0.16564 0.17179 0.18784 0.19309 Eigenvalues --- 0.24959 0.25068 0.29524 0.32187 0.33725 Eigenvalues --- 0.34315 0.36811 0.37223 0.37230 0.37231 Eigenvalues --- 0.37278 0.37420 0.38785 0.40553 0.42893 Eigenvalues --- 0.43897 0.48063 0.54103 0.71799 0.81802 Eigenvalues --- 1.14610 RFO step: Lambda=-6.46364926D-02 EMin= 2.37451707D-03 Quartic linear search produced a step of 0.42579. Iteration 1 RMS(Cart)= 0.10820731 RMS(Int)= 0.01712481 Iteration 2 RMS(Cart)= 0.02242869 RMS(Int)= 0.00433963 Iteration 3 RMS(Cart)= 0.00032355 RMS(Int)= 0.00433148 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00433148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41510 0.08100 -0.05675 0.12769 0.07860 2.49370 R2 2.03360 0.01051 -0.00695 0.01212 0.00517 2.03877 R3 2.79831 0.02070 -0.04397 0.03652 -0.00269 2.79561 R4 2.03195 0.00893 -0.00665 0.00970 0.00305 2.03500 R5 2.82347 0.01820 -0.03114 0.02426 -0.00476 2.81871 R6 2.03002 0.01571 -0.01276 0.02676 0.01400 2.04402 R7 2.88753 0.01568 -0.02322 0.01783 -0.00771 2.87981 R8 2.71314 0.01039 -0.08217 0.03304 -0.04860 2.66453 R9 2.06003 0.00755 -0.03144 0.01511 -0.01632 2.04371 R10 2.89944 0.00429 -0.04097 0.00233 -0.04151 2.85793 R11 3.41399 0.02330 0.06173 0.01719 0.07835 3.49234 R12 3.35841 -0.02316 -0.19010 -0.12368 -0.32139 3.03703 R13 2.48527 0.00996 0.00196 0.02603 0.02799 2.51326 R14 2.51794 -0.01187 0.02275 -0.10331 -0.08056 2.43738 R15 3.05310 0.02155 0.04597 0.01299 0.05903 3.11213 R16 2.64560 0.05360 -0.06746 0.09424 0.02679 2.67239 R17 2.06280 -0.00599 0.01496 -0.01432 0.00065 2.06345 R18 2.06177 -0.00550 0.01436 -0.01385 0.00051 2.06227 R19 2.06253 -0.00389 0.01359 -0.00671 0.00687 2.06941 R20 2.05581 -0.00421 0.01197 -0.00634 0.00562 2.06144 A1 2.18202 0.00362 0.02451 -0.00366 0.02270 2.20472 A2 2.07502 -0.00944 -0.00573 -0.00930 -0.02281 2.05221 A3 2.01573 0.00442 -0.02293 0.00977 -0.01197 2.00376 A4 2.17710 0.00343 0.02423 -0.00121 0.02239 2.19949 A5 2.04722 -0.01080 -0.01584 -0.01578 -0.04148 2.00574 A6 2.02508 0.00471 -0.02083 0.01131 -0.00862 2.01646 A7 1.92516 -0.00343 -0.00043 0.01322 0.02670 1.95186 A8 1.62356 0.00656 0.07555 0.01074 0.08959 1.71315 A9 2.19702 0.00457 0.00970 -0.01657 -0.02241 2.17461 A10 2.41369 -0.00422 -0.08838 -0.04290 -0.13767 2.27602 A11 1.72373 0.00220 -0.00825 0.00457 -0.01015 1.71358 A12 1.64325 -0.00509 0.00654 0.01983 0.02671 1.66996 A13 1.85471 -0.00458 -0.02799 0.01749 -0.00096 1.85374 A14 1.54056 0.01062 0.06240 0.02843 0.09369 1.63424 A15 2.25277 -0.00166 0.01504 -0.03488 -0.03018 2.22260 A16 2.39951 -0.00439 -0.09200 -0.03249 -0.12768 2.27183 A17 1.85351 0.00392 0.02757 -0.00289 0.02269 1.87620 A18 1.62937 -0.00457 0.00758 0.01021 0.01678 1.64615 A19 1.84616 0.01326 0.00693 0.04607 0.04982 1.89598 A20 2.42437 -0.01963 0.02877 -0.06590 -0.03574 2.38863 A21 2.01255 0.00645 -0.03568 0.02020 -0.01402 1.99853 A22 1.89617 0.01086 0.01580 0.03064 0.04340 1.93957 A23 2.37621 -0.01733 0.02028 -0.05806 -0.03636 2.33985 A24 2.00897 0.00650 -0.03662 0.02731 -0.00814 2.00083 A25 1.67886 0.00515 -0.06764 0.02991 -0.04194 1.63693 A26 1.87883 0.00107 -0.00342 -0.00469 -0.00266 1.87617 A27 2.10498 0.00565 0.04646 0.01277 0.05635 2.16133 A28 2.16404 0.00014 0.01189 -0.01309 -0.00508 2.15896 A29 2.15303 0.00061 0.02100 -0.00466 0.01628 2.16931 A30 2.14666 0.00013 0.01564 -0.00238 0.01319 2.15985 A31 1.98309 -0.00070 -0.03620 0.00702 -0.02924 1.95385 A32 2.12624 0.00222 0.01030 0.00813 0.01833 2.14456 A33 2.17455 -0.00046 0.02478 -0.00548 0.01919 2.19374 A34 1.98121 -0.00164 -0.03430 -0.00252 -0.03692 1.94428 D1 0.00575 0.00126 0.00493 0.00356 0.00942 0.01517 D2 2.85921 -0.00930 -0.07355 -0.01847 -0.09088 2.76833 D3 -2.97399 0.01173 0.05707 0.02735 0.08662 -2.88737 D4 -0.12052 0.00117 -0.02140 0.00533 -0.01368 -0.13421 D5 -2.55925 -0.01709 -0.11570 -0.06971 -0.17954 -2.73879 D6 1.29087 -0.01538 -0.03361 -0.05143 -0.08089 1.20998 D7 -0.33083 -0.01808 -0.09066 -0.08727 -0.17384 -0.50467 D8 0.72908 -0.00768 -0.06947 -0.04711 -0.11452 0.61456 D9 -1.70399 -0.00596 0.01262 -0.02882 -0.01587 -1.71986 D10 2.95750 -0.00867 -0.04443 -0.06466 -0.10883 2.84867 D11 2.60290 0.02056 0.12392 0.09035 0.20353 2.80643 D12 -1.15385 0.01796 0.06710 0.05336 0.11561 -1.03824 D13 0.54497 0.01712 0.12865 0.08349 0.20977 0.75474 D14 -0.80157 0.01099 0.05502 0.06863 0.12005 -0.68152 D15 1.72486 0.00839 -0.00180 0.03164 0.03213 1.75699 D16 -2.85951 0.00755 0.05975 0.06177 0.12629 -2.73322 D17 1.02404 0.00779 -0.01785 0.01303 -0.01037 1.01367 D18 -2.10018 0.00102 -0.01907 -0.01836 -0.03892 -2.13910 D19 -3.06772 0.00748 0.03003 0.01400 0.03191 -3.03582 D20 0.09124 0.00071 0.02881 -0.01740 0.00335 0.09460 D21 -1.18065 0.00293 -0.03174 0.02602 -0.00838 -1.18903 D22 1.97831 -0.00384 -0.03296 -0.00538 -0.03693 1.94138 D23 -0.48778 -0.01677 -0.11424 -0.08493 -0.19695 -0.68473 D24 -2.63474 -0.01710 -0.11219 -0.09697 -0.20988 -2.84462 D25 1.20106 -0.01164 -0.01625 -0.05958 -0.07074 1.13031 D26 -1.07380 -0.00270 0.00420 0.01569 0.02413 -1.04967 D27 1.99656 -0.00163 -0.01002 0.01580 0.00600 2.00256 D28 -3.03621 -0.00623 0.00591 -0.03082 -0.01738 -3.05359 D29 0.03416 -0.00515 -0.00831 -0.03071 -0.03551 -0.00135 D30 1.17845 -0.00387 0.01754 -0.01772 0.00426 1.18271 D31 -2.03437 -0.00279 0.00332 -0.01761 -0.01387 -2.04824 D32 0.34563 0.02038 0.09213 0.08103 0.17005 0.51568 D33 -1.83403 0.01136 0.07538 0.05469 0.12793 -1.70609 D34 2.57450 0.01619 0.09469 0.07118 0.16650 2.74101 D35 0.39484 0.00717 0.07794 0.04484 0.12439 0.51923 D36 -1.23376 0.01051 0.00719 0.03836 0.04062 -1.19314 D37 2.86976 0.00149 -0.00956 0.01202 -0.00149 2.86827 D38 0.02765 -0.00318 0.00860 -0.01747 -0.00961 0.01803 D39 -3.05947 -0.00285 0.01828 -0.01356 0.00651 -3.05296 D40 -3.12658 0.00142 0.01026 0.00429 0.01142 -3.11516 D41 0.06949 0.00175 0.01994 0.00819 0.02755 0.09704 D42 -2.48699 -0.00787 -0.11735 -0.08951 -0.20942 -2.69640 D43 0.71055 -0.01068 -0.12982 -0.09256 -0.22494 0.48560 D44 0.67310 -0.01509 -0.11911 -0.12300 -0.23955 0.43355 D45 -2.41255 -0.01790 -0.13158 -0.12605 -0.25508 -2.66763 D46 0.70400 -0.01368 -0.12417 -0.10914 -0.23172 0.47228 D47 -2.47016 -0.01176 -0.11300 -0.10999 -0.22139 -2.69155 D48 -2.51213 -0.01251 -0.13807 -0.10921 -0.24888 -2.76101 D49 0.59690 -0.01059 -0.12689 -0.11006 -0.23855 0.35834 D50 0.05201 -0.00367 0.00723 0.00045 0.00683 0.05884 D51 2.05461 0.00347 -0.02088 0.02069 -0.00566 2.04895 Item Value Threshold Converged? Maximum Force 0.080997 0.000450 NO RMS Force 0.013969 0.000300 NO Maximum Displacement 0.525562 0.001800 NO RMS Displacement 0.120739 0.001200 NO Predicted change in Energy=-7.042396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.932196 1.491832 -0.401869 2 6 0 1.211317 2.592977 -0.497711 3 1 0 1.553190 0.485571 -0.313819 4 1 0 0.135920 2.648670 -0.488826 5 6 0 1.923223 3.845773 -0.112292 6 1 0 1.434529 4.724852 -0.510236 7 6 0 3.373594 1.640496 -0.103841 8 1 0 3.850881 0.739297 -0.463902 9 6 0 2.261231 3.468911 1.325100 10 6 0 3.130379 2.117161 1.310671 11 16 0 4.468436 3.062898 -0.543659 12 8 0 3.244664 4.163547 -0.487719 13 8 0 5.161898 2.715862 -1.726259 14 6 0 3.394466 1.635199 2.477536 15 6 0 2.034013 3.965776 2.537654 16 1 0 2.687716 3.767201 3.393484 17 1 0 1.178845 4.579532 2.823972 18 1 0 4.221879 0.954865 2.689298 19 1 0 2.825230 1.877380 3.376576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319611 0.000000 3 H 1.078869 2.142861 0.000000 4 H 2.138327 1.076875 2.591964 0.000000 5 C 2.371703 1.491595 3.386517 2.183869 0.000000 6 H 3.272894 2.143565 4.245488 2.448954 1.081648 7 C 1.479375 2.395369 2.166059 3.412794 2.639487 8 H 2.061919 3.225611 2.316524 4.176992 3.672831 9 C 2.645662 2.278644 3.476736 2.912056 1.523932 10 C 2.181622 2.679448 2.790802 3.533762 2.543649 11 S 2.986783 3.291164 3.897961 4.352619 2.697607 12 O 2.977919 2.569297 4.052016 3.458199 1.410011 13 O 3.699086 4.139024 4.471237 5.176506 3.790858 14 C 3.232609 3.812554 3.536043 4.521564 3.709231 15 C 3.843379 3.431449 4.524811 3.807506 2.654974 16 H 4.489190 4.324345 5.079404 4.778610 3.589023 17 H 4.528519 3.870534 5.171691 3.973733 3.116753 18 H 3.884108 4.680162 4.044855 5.446513 4.635739 19 H 3.901642 4.257569 4.144181 4.771646 4.106140 6 7 8 9 10 6 H 0.000000 7 C 3.665840 0.000000 8 H 4.661068 1.081484 0.000000 9 C 2.372610 2.573387 3.630194 0.000000 10 C 3.604395 1.512351 2.359394 1.607127 0.000000 11 S 3.459451 1.848066 2.405589 2.920421 2.474541 12 O 1.895299 2.555342 3.477579 2.176228 2.726713 13 O 4.405455 2.643234 2.686843 4.276885 3.702494 14 C 4.723779 2.581466 3.108539 2.444346 1.289807 15 C 3.197688 3.765487 4.766604 1.329959 2.474850 16 H 4.210298 4.150251 5.039900 2.132858 2.693826 17 H 3.347154 4.693287 5.718156 2.156770 3.487383 18 H 5.676191 2.998550 3.182260 3.467796 2.107823 19 H 5.014923 3.531306 4.134788 2.656995 2.102041 11 12 13 14 15 11 S 0.000000 12 O 1.646869 0.000000 13 O 1.414167 2.702880 0.000000 14 C 3.509894 3.899707 4.686528 0.000000 15 C 4.029404 3.264608 5.433867 2.699265 0.000000 16 H 4.378139 3.940941 5.782618 2.425673 1.095083 17 H 4.945961 3.925296 6.327921 3.701093 1.090865 18 H 3.867377 4.619959 4.845812 1.091930 3.724961 19 H 4.412916 4.509463 5.674681 1.091309 2.385626 16 17 18 19 16 H 0.000000 17 H 1.805801 0.000000 18 H 3.280056 4.734597 0.000000 19 H 1.894893 3.212099 1.809424 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 -0.119962 -0.404825 1.839674 2 6 0 -0.534573 -1.516139 1.261357 3 1 0 -0.374664 -0.067566 2.832319 4 1 0 -1.200335 -2.244304 1.692862 5 6 0 -0.462548 -1.514004 -0.228496 6 1 0 -0.486346 -2.516553 -0.633826 7 6 0 0.516992 0.617741 0.981072 8 1 0 1.134381 1.218783 1.634667 9 6 0 -1.375888 -0.321887 -0.487405 10 6 0 -0.772085 0.961297 0.268713 11 16 0 1.467599 0.337720 -0.578826 12 8 0 0.626109 -1.020876 -0.976682 13 8 0 2.842026 0.343438 -0.245982 14 6 0 -1.511735 2.016412 0.211688 15 6 0 -2.496396 -0.086808 -1.164154 16 1 0 -2.765315 0.905023 -1.542519 17 1 0 -3.272835 -0.820753 -1.384281 18 1 0 -1.143125 3.034497 0.352899 19 1 0 -2.581271 1.996141 -0.004270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6284439 0.9858336 0.9225541 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 353.8257605840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997412 -0.070486 -0.008791 -0.011140 Ang= -8.25 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) = 0.625214133620E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0018 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 -0.002629787 -0.021833781 -0.020405800 2 6 -0.018257392 0.009520461 -0.005884668 3 1 -0.003677162 -0.005574438 -0.010385793 4 1 -0.004600020 -0.000220639 -0.010275473 5 6 -0.007308030 0.000285807 0.020107847 6 1 -0.014022268 0.016335287 0.011277972 7 6 0.006013644 0.002810699 0.022792709 8 1 0.014547827 -0.012442470 0.013189153 9 6 0.011461630 -0.032140514 0.021161949 10 6 -0.019300216 0.056275982 -0.036263775 11 16 -0.004418914 -0.000462449 0.018512815 12 8 0.015039153 0.017812896 -0.032649393 13 8 0.011498040 -0.004708754 -0.032229291 14 6 0.027680246 -0.040382212 0.051556857 15 6 -0.012484540 0.015383048 -0.001078056 16 1 -0.008239392 -0.003820655 -0.002035001 17 1 0.009763987 0.005969070 -0.006879290 18 1 -0.008800647 -0.006008662 -0.001988324 19 1 0.007733840 0.003201324 0.001475564 ------------------------------------------------------------------- Cartesian Forces: Max 0.056275982 RMS 0.018413131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067766346 RMS 0.012777664 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= -6.73D-02 DEPred=-7.04D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 2.4000D+00 3.1048D+00 Trust test= 9.56D-01 RLast= 1.03D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00247 0.00326 0.01715 Eigenvalues --- 0.01876 0.02117 0.02176 0.02256 0.02818 Eigenvalues --- 0.03213 0.04559 0.05962 0.07008 0.07485 Eigenvalues --- 0.08173 0.09781 0.11858 0.13047 0.14402 Eigenvalues --- 0.14578 0.15544 0.15695 0.15852 0.16003 Eigenvalues --- 0.16005 0.16063 0.16829 0.19387 0.19527 Eigenvalues --- 0.24949 0.25305 0.29249 0.33725 0.33858 Eigenvalues --- 0.36652 0.36970 0.37212 0.37230 0.37230 Eigenvalues --- 0.37387 0.38441 0.39327 0.40392 0.43207 Eigenvalues --- 0.47686 0.51823 0.53584 0.61694 0.73903 Eigenvalues --- 1.13843 RFO step: Lambda=-6.52222972D-02 EMin= 2.37084381D-03 Quartic linear search produced a step of 0.57803. Iteration 1 RMS(Cart)= 0.13883214 RMS(Int)= 0.01233116 Iteration 2 RMS(Cart)= 0.01339968 RMS(Int)= 0.00458599 Iteration 3 RMS(Cart)= 0.00016121 RMS(Int)= 0.00458446 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00458446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49370 0.02299 0.04543 0.02203 0.07374 2.56744 R2 2.03877 0.00564 0.00299 0.00382 0.00680 2.04557 R3 2.79561 0.02375 -0.00156 0.04373 0.04460 2.84022 R4 2.03500 0.00450 0.00176 0.00167 0.00343 2.03843 R5 2.81871 0.01910 -0.00275 0.03081 0.03097 2.84968 R6 2.04402 0.01546 0.00809 0.03267 0.04076 2.08478 R7 2.87981 0.01984 -0.00446 0.03060 0.02374 2.90356 R8 2.66453 0.02570 -0.02809 0.05600 0.02870 2.69324 R9 2.04371 0.01240 -0.00944 0.02655 0.01712 2.06082 R10 2.85793 0.01746 -0.02400 0.02264 -0.00584 2.85209 R11 3.49234 0.00969 0.04529 0.03029 0.07681 3.56915 R12 3.03703 0.00884 -0.18577 0.06445 -0.13092 2.90611 R13 2.51326 -0.00069 0.01618 -0.01607 0.00010 2.51336 R14 2.43738 0.06777 -0.04657 0.15695 0.11039 2.54777 R15 3.11213 0.00690 0.03412 0.02026 0.05748 3.16961 R16 2.67239 0.03375 0.01548 0.05134 0.06683 2.73921 R17 2.06345 -0.00331 0.00037 -0.00663 -0.00625 2.05720 R18 2.06227 -0.00211 0.00029 -0.00407 -0.00378 2.05850 R19 2.06941 -0.00582 0.00397 -0.01092 -0.00695 2.06246 R20 2.06144 -0.00610 0.00325 -0.01123 -0.00798 2.05346 A1 2.20472 -0.00379 0.01312 -0.02203 -0.00347 2.20125 A2 2.05221 -0.00212 -0.01318 0.00289 -0.02068 2.03153 A3 2.00376 0.00518 -0.00692 0.01850 0.01460 2.01837 A4 2.19949 -0.00431 0.01294 -0.02240 -0.00644 2.19305 A5 2.00574 -0.00105 -0.02398 0.00414 -0.02727 1.97847 A6 2.01646 0.00464 -0.00499 0.02011 0.01752 2.03398 A7 1.95186 0.00031 0.01543 0.01540 0.03854 1.99040 A8 1.71315 0.00528 0.05178 0.03290 0.09081 1.80396 A9 2.17461 -0.00606 -0.01295 -0.04836 -0.07968 2.09493 A10 2.27602 -0.00708 -0.07958 -0.06906 -0.15477 2.12126 A11 1.71358 0.00167 -0.00587 0.00301 0.00113 1.71471 A12 1.66996 0.00382 0.01544 0.04940 0.07337 1.74334 A13 1.85374 0.00258 -0.00056 0.03044 0.03954 1.89328 A14 1.63424 0.00926 0.05415 0.04824 0.10993 1.74418 A15 2.22260 -0.00999 -0.01744 -0.06556 -0.09613 2.12647 A16 2.27183 -0.00738 -0.07380 -0.06614 -0.14522 2.12661 A17 1.87620 -0.00033 0.01312 -0.00884 0.00486 1.88106 A18 1.64615 0.00355 0.00970 0.04271 0.05823 1.70438 A19 1.89598 0.00536 0.02880 0.01032 0.03529 1.93127 A20 2.38863 -0.03683 -0.02066 -0.12036 -0.13924 2.24939 A21 1.99853 0.03145 -0.00810 0.10997 0.10359 2.10212 A22 1.93957 -0.00084 0.02509 -0.01464 0.00481 1.94438 A23 2.33985 -0.03208 -0.02102 -0.10621 -0.12420 2.21565 A24 2.00083 0.03284 -0.00471 0.12086 0.11851 2.11934 A25 1.63693 0.01033 -0.02424 0.02899 -0.00071 1.63621 A26 1.87617 -0.00203 -0.00154 -0.01281 -0.01157 1.86460 A27 2.16133 -0.00108 0.03257 -0.00177 0.02944 2.19077 A28 2.15896 -0.00732 -0.00293 -0.02875 -0.04054 2.11843 A29 2.16931 -0.00153 0.00941 -0.00801 0.00134 2.17065 A30 2.15985 0.00437 0.00762 0.02419 0.03175 2.19160 A31 1.95385 -0.00280 -0.01690 -0.01595 -0.03291 1.92093 A32 2.14456 0.00396 0.01059 0.02106 0.03152 2.17609 A33 2.19374 -0.00466 0.01109 -0.01945 -0.00849 2.18525 A34 1.94428 0.00080 -0.02134 -0.00101 -0.02248 1.92180 D1 0.01517 0.00021 0.00545 -0.00086 0.00523 0.02041 D2 2.76833 -0.00086 -0.05253 0.00985 -0.03689 2.73144 D3 -2.88737 0.00327 0.05007 -0.00027 0.04852 -2.83884 D4 -0.13421 0.00220 -0.00791 0.01044 0.00640 -0.12781 D5 -2.73879 -0.00916 -0.10378 -0.06267 -0.15917 -2.89796 D6 1.20998 -0.00626 -0.04675 -0.02316 -0.06851 1.14147 D7 -0.50467 -0.01624 -0.10049 -0.10358 -0.19587 -0.70055 D8 0.61456 -0.00535 -0.06619 -0.05683 -0.11862 0.49594 D9 -1.71986 -0.00245 -0.00917 -0.01732 -0.02795 -1.74781 D10 2.84867 -0.01243 -0.06290 -0.09774 -0.15532 2.69335 D11 2.80643 0.01136 0.11765 0.07476 0.18419 2.99062 D12 -1.03824 0.00668 0.06682 0.02288 0.08439 -0.95385 D13 0.75474 0.01354 0.12125 0.09442 0.21030 0.96504 D14 -0.68152 0.00849 0.06939 0.07486 0.14174 -0.53979 D15 1.75699 0.00380 0.01857 0.02298 0.04194 1.79893 D16 -2.73322 0.01066 0.07300 0.09452 0.16785 -2.56536 D17 1.01367 -0.00032 -0.00599 -0.01628 -0.02622 0.98745 D18 -2.13910 -0.00300 -0.02250 -0.02317 -0.04610 -2.18520 D19 -3.03582 0.00048 0.01844 -0.01147 0.00155 -3.03426 D20 0.09460 -0.00220 0.00194 -0.01836 -0.01833 0.07627 D21 -1.18903 0.00380 -0.00484 0.01393 0.00704 -1.18199 D22 1.94138 0.00112 -0.02135 0.00704 -0.01284 1.92854 D23 -0.68473 -0.01275 -0.11384 -0.08935 -0.19739 -0.88212 D24 -2.84462 -0.01088 -0.12132 -0.08259 -0.20179 -3.04641 D25 1.13031 -0.00502 -0.04089 -0.02531 -0.06085 1.06946 D26 -1.04967 0.00468 0.01395 0.02891 0.04353 -1.00614 D27 2.00256 0.00559 0.00347 0.03639 0.03931 2.04188 D28 -3.05359 -0.00439 -0.01005 -0.02915 -0.03262 -3.08621 D29 -0.00135 -0.00349 -0.02053 -0.02166 -0.03684 -0.03820 D30 1.18271 -0.00360 0.00246 -0.02452 -0.01895 1.16375 D31 -2.04824 -0.00269 -0.00802 -0.01704 -0.02318 -2.07142 D32 0.51568 0.01532 0.09829 0.08895 0.18043 0.69611 D33 -1.70609 0.01254 0.07395 0.08209 0.15225 -1.55385 D34 2.74101 0.00922 0.09624 0.06246 0.15801 2.89902 D35 0.51923 0.00644 0.07190 0.05560 0.12983 0.64906 D36 -1.19314 0.00260 0.02348 0.00624 0.02597 -1.16717 D37 2.86827 -0.00018 -0.00086 -0.00062 -0.00222 2.86605 D38 0.01803 -0.00262 -0.00556 -0.00673 -0.01293 0.00510 D39 -3.05296 -0.00008 0.00377 -0.00145 0.00409 -3.04886 D40 -3.11516 -0.00016 0.00660 -0.00005 0.00671 -3.10845 D41 0.09704 0.00239 0.01592 0.00523 0.02374 0.12077 D42 -2.69640 -0.00472 -0.12105 -0.04873 -0.17131 -2.86771 D43 0.48560 -0.00821 -0.13002 -0.06926 -0.20081 0.28479 D44 0.43355 -0.00765 -0.13847 -0.05645 -0.19338 0.24017 D45 -2.66763 -0.01115 -0.14744 -0.07697 -0.22288 -2.89051 D46 0.47228 -0.00856 -0.13394 -0.08075 -0.21341 0.25887 D47 -2.69155 -0.00613 -0.12797 -0.06632 -0.19300 -2.88455 D48 -2.76101 -0.00905 -0.14386 -0.07869 -0.22384 -2.98485 D49 0.35834 -0.00662 -0.13789 -0.06425 -0.20343 0.15491 D50 0.05884 -0.00170 0.00395 0.00112 0.00461 0.06345 D51 2.04895 0.00323 -0.00327 0.00645 0.00046 2.04941 Item Value Threshold Converged? Maximum Force 0.067766 0.000450 NO RMS Force 0.012778 0.000300 NO Maximum Displacement 0.545724 0.001800 NO RMS Displacement 0.142240 0.001200 NO Predicted change in Energy=-6.054237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951594 1.477283 -0.487136 2 6 0 1.206402 2.608316 -0.593574 3 1 0 1.572793 0.463580 -0.461485 4 1 0 0.129927 2.649070 -0.649400 5 6 0 1.900030 3.834199 -0.054959 6 1 0 1.373395 4.779483 -0.269869 7 6 0 3.370905 1.653192 -0.025014 8 1 0 3.915284 0.728792 -0.221016 9 6 0 2.272352 3.429842 1.379855 10 6 0 3.127810 2.151886 1.378580 11 16 0 4.441782 3.090423 -0.620679 12 8 0 3.186304 4.200252 -0.547604 13 8 0 5.104256 2.646738 -1.831219 14 6 0 3.486965 1.545159 2.527750 15 6 0 1.980648 4.044370 2.522746 16 1 0 2.471276 3.846084 3.477278 17 1 0 1.216572 4.807009 2.646695 18 1 0 4.201295 0.726287 2.593157 19 1 0 3.114015 1.795835 3.520053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358630 0.000000 3 H 1.082470 2.179812 0.000000 4 H 2.172069 1.078692 2.625555 0.000000 5 C 2.396766 1.507983 3.410780 2.211596 0.000000 6 H 3.359471 2.201508 4.324754 2.495780 1.103219 7 C 1.502978 2.433227 2.199747 3.447545 2.630810 8 H 2.118287 3.318049 2.369689 4.266135 3.705722 9 C 2.720483 2.388634 3.560705 3.052453 1.536495 10 C 2.306398 2.790972 2.941817 3.653382 2.528370 11 S 2.970032 3.271214 3.893166 4.334480 2.708089 12 O 2.990439 2.540942 4.071063 3.428990 1.425200 13 O 3.621252 4.089805 4.371909 5.112793 3.851264 14 C 3.384008 4.009231 3.710713 4.752116 3.798480 15 C 3.956030 3.517550 4.679106 3.928682 2.587514 16 H 4.647351 4.438897 5.269009 4.893285 3.578151 17 H 4.631224 3.915826 5.352854 4.086777 2.951678 18 H 3.887590 4.760952 4.038424 5.548631 4.686945 19 H 4.184527 4.606630 4.472461 5.197801 4.290617 6 7 8 9 10 6 H 0.000000 7 C 3.718023 0.000000 8 H 4.782435 1.090541 0.000000 9 C 2.313275 2.517331 3.543682 0.000000 10 C 3.563653 1.509260 2.281232 1.537849 0.000000 11 S 3.520084 1.888711 2.452393 2.970482 2.569905 12 O 1.923352 2.606664 3.562177 2.268025 2.812368 13 O 4.572279 2.693329 2.772170 4.352462 3.801846 14 C 4.770189 2.557684 2.899245 2.518924 1.348222 15 C 2.950906 3.760535 4.718485 1.330014 2.491303 16 H 4.014684 4.228966 5.047776 2.147560 2.775946 17 H 2.920907 4.661088 5.669098 2.148522 3.508650 18 H 5.711596 2.898882 2.828670 3.535835 2.158680 19 H 5.127906 3.557224 3.971928 2.821139 2.170915 11 12 13 14 15 11 S 0.000000 12 O 1.677285 0.000000 13 O 1.449529 2.782016 0.000000 14 C 3.634848 4.074030 4.778046 0.000000 15 C 4.104670 3.302265 5.537807 2.918060 0.000000 16 H 4.609465 4.103215 6.045755 2.688398 1.091405 17 H 4.901467 3.801519 6.311305 3.975991 1.086644 18 H 3.996963 4.791975 4.906992 1.088621 3.993233 19 H 4.537024 4.725705 5.772453 1.089310 2.708330 16 17 18 19 16 H 0.000000 17 H 1.785366 0.000000 18 H 3.675292 5.056060 0.000000 19 H 2.149061 3.664726 1.784727 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 0.038718 -0.245503 1.887774 2 6 0 -0.367014 -1.454611 1.419463 3 1 0 -0.136424 0.145249 2.881946 4 1 0 -0.936643 -2.184387 1.973111 5 6 0 -0.488106 -1.503923 -0.082841 6 1 0 -0.669185 -2.514660 -0.486219 7 6 0 0.457298 0.764400 0.856352 8 1 0 0.984089 1.575322 1.360510 9 6 0 -1.427854 -0.330956 -0.401962 10 6 0 -0.862111 0.985051 0.157538 11 16 0 1.468083 0.276739 -0.662770 12 8 0 0.625923 -1.154254 -0.900073 13 8 0 2.864665 0.379916 -0.288540 14 6 0 -1.562887 2.135059 0.093533 15 6 0 -2.568244 -0.337221 -1.086366 16 1 0 -3.059400 0.553089 -1.482951 17 1 0 -3.151231 -1.222840 -1.324278 18 1 0 -1.160049 3.114939 0.343836 19 1 0 -2.603981 2.226405 -0.213674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5573623 0.9649419 0.8858716 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 349.9932704432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998637 0.048359 -0.016073 -0.011321 Ang= 5.98 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) = 0.689211502413E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008171779 0.021762911 -0.006656678 2 6 0.015406348 -0.019304409 0.015597466 3 1 -0.000202542 -0.000138117 -0.012317441 4 1 0.000497398 0.000098743 -0.011892025 5 6 -0.003116913 0.000842800 0.009029185 6 1 -0.007801269 0.002426340 0.008704547 7 6 -0.002185650 0.003211573 0.009348983 8 1 0.007778946 -0.005087714 0.007941669 9 6 0.009203228 -0.020010932 0.010731961 10 6 -0.002150440 0.009079353 0.025070308 11 16 -0.004284886 -0.011487846 0.002172967 12 8 0.009155101 0.003539587 -0.023271842 13 8 -0.008310756 0.003391160 -0.002679222 14 6 0.001895758 0.001052429 -0.014044369 15 6 -0.006112625 0.007728902 0.002014859 16 1 -0.004111875 -0.004465706 -0.004332782 17 1 0.005612771 0.002167750 -0.005017719 18 1 -0.006109081 0.000542957 -0.004213420 19 1 0.003008268 0.004650220 -0.006186448 ------------------------------------------------------------------- Cartesian Forces: Max 0.025070308 RMS 0.009327317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023966950 RMS 0.006089614 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 7 8 DE= -5.56D-02 DEPred=-6.05D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 9.93D-01 DXNew= 4.0363D+00 2.9800D+00 Trust test= 9.19D-01 RLast= 9.93D-01 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.00370 0.01506 Eigenvalues --- 0.01834 0.01981 0.02199 0.02301 0.03121 Eigenvalues --- 0.03512 0.04611 0.06199 0.07066 0.08245 Eigenvalues --- 0.08790 0.09811 0.11776 0.12331 0.13825 Eigenvalues --- 0.14031 0.14718 0.15388 0.15840 0.15992 Eigenvalues --- 0.15999 0.16034 0.16318 0.19385 0.20292 Eigenvalues --- 0.23363 0.25002 0.29066 0.33725 0.33933 Eigenvalues --- 0.36298 0.36765 0.37166 0.37229 0.37231 Eigenvalues --- 0.37357 0.37490 0.39242 0.40367 0.43415 Eigenvalues --- 0.47925 0.53548 0.60858 0.65222 0.73430 Eigenvalues --- 1.13886 RFO step: Lambda=-3.31426863D-02 EMin= 2.36871841D-03 Quartic linear search produced a step of 0.59307. Iteration 1 RMS(Cart)= 0.12868782 RMS(Int)= 0.01557568 Iteration 2 RMS(Cart)= 0.01696708 RMS(Int)= 0.00601412 Iteration 3 RMS(Cart)= 0.00032635 RMS(Int)= 0.00600723 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00600723 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00600723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56744 -0.02191 0.04373 -0.07884 -0.02884 2.53860 R2 2.04557 -0.00009 0.00404 -0.00227 0.00177 2.04734 R3 2.84022 -0.00005 0.02645 -0.01767 0.01026 2.85048 R4 2.03843 0.00012 0.00204 -0.00088 0.00116 2.03959 R5 2.84968 0.00026 0.01837 -0.01173 0.01025 2.85992 R6 2.08478 0.00411 0.02418 0.00397 0.02814 2.11292 R7 2.90356 0.00506 0.01408 0.00023 0.01056 2.91411 R8 2.69324 0.00925 0.01702 0.00608 0.02528 2.71852 R9 2.06082 0.00677 0.01015 0.01260 0.02275 2.08357 R10 2.85209 0.00448 -0.00346 -0.00099 -0.00986 2.84223 R11 3.56915 -0.00814 0.04555 -0.00928 0.03745 3.60659 R12 2.90611 -0.00667 -0.07764 -0.09687 -0.18660 2.71951 R13 2.51336 -0.00278 0.00006 -0.00298 -0.00291 2.51045 R14 2.54777 -0.02397 0.06547 -0.11826 -0.05280 2.49497 R15 3.16961 -0.00608 0.03409 -0.00457 0.03531 3.20492 R16 2.73921 -0.00260 0.03963 -0.02805 0.01158 2.75079 R17 2.05720 -0.00467 -0.00371 -0.01189 -0.01560 2.04160 R18 2.05850 -0.00560 -0.00224 -0.01559 -0.01783 2.04067 R19 2.06246 -0.00483 -0.00412 -0.01210 -0.01622 2.04623 R20 2.05346 -0.00300 -0.00473 -0.00608 -0.01081 2.04265 A1 2.20125 -0.00536 -0.00205 -0.01805 -0.01192 2.18934 A2 2.03153 0.00263 -0.01226 0.00502 -0.02051 2.01103 A3 2.01837 0.00288 0.00866 0.02403 0.03757 2.05594 A4 2.19305 -0.00589 -0.00382 -0.01404 -0.01386 2.17919 A5 1.97847 0.00504 -0.01617 0.02664 0.00052 1.97900 A6 2.03398 0.00223 0.01039 0.02585 0.04065 2.07463 A7 1.99040 0.00221 0.02286 -0.00576 0.02390 2.01430 A8 1.80396 0.00090 0.05386 0.01589 0.07734 1.88131 A9 2.09493 -0.00975 -0.04726 -0.06498 -0.13272 1.96221 A10 2.12126 -0.00337 -0.09179 -0.02058 -0.11927 2.00198 A11 1.71471 0.00179 0.00067 0.02589 0.03497 1.74968 A12 1.74334 0.00735 0.04352 0.04561 0.10259 1.84593 A13 1.89328 0.00458 0.02345 0.02012 0.04941 1.94269 A14 1.74418 0.00473 0.06520 0.05180 0.12648 1.87065 A15 2.12647 -0.01156 -0.05701 -0.08086 -0.15287 1.97361 A16 2.12661 -0.00278 -0.08613 -0.00426 -0.09862 2.02798 A17 1.88106 -0.00075 0.00288 -0.00831 -0.00194 1.87913 A18 1.70438 0.00454 0.03454 0.01628 0.06088 1.76526 A19 1.93127 0.00072 0.02093 0.01492 0.02986 1.96112 A20 2.24939 -0.01374 -0.08258 -0.04143 -0.12098 2.12841 A21 2.10212 0.01303 0.06144 0.02674 0.09107 2.19319 A22 1.94438 -0.00044 0.00285 0.01470 0.00992 1.95430 A23 2.21565 -0.00867 -0.07366 -0.02011 -0.08963 2.12602 A24 2.11934 0.00906 0.07029 0.00608 0.07981 2.19916 A25 1.63621 0.00744 -0.00042 0.02267 0.01315 1.64937 A26 1.86460 -0.00355 -0.00686 -0.01757 -0.02172 1.84287 A27 2.19077 -0.00474 0.01746 -0.03392 -0.01916 2.17161 A28 2.11843 -0.00853 -0.02404 -0.03513 -0.06878 2.04965 A29 2.17065 -0.00190 0.00080 -0.00913 -0.00841 2.16224 A30 2.19160 -0.00324 0.01883 -0.02666 -0.00791 2.18369 A31 1.92093 0.00514 -0.01952 0.03580 0.01620 1.93713 A32 2.17609 -0.00122 0.01870 -0.01317 0.00504 2.18113 A33 2.18525 -0.00292 -0.00503 -0.01337 -0.01888 2.16637 A34 1.92180 0.00415 -0.01333 0.02686 0.01304 1.93484 D1 0.02041 -0.00062 0.00310 -0.00866 -0.00345 0.01696 D2 2.73144 0.00390 -0.02188 0.09999 0.08564 2.81708 D3 -2.83884 -0.00183 0.02878 -0.06027 -0.03203 -2.87087 D4 -0.12781 0.00269 0.00380 0.04838 0.05706 -0.07075 D5 -2.89796 -0.00391 -0.09440 -0.04829 -0.13284 -3.03080 D6 1.14147 -0.00560 -0.04063 -0.08257 -0.12423 1.01725 D7 -0.70055 -0.01036 -0.11617 -0.10983 -0.21229 -0.91283 D8 0.49594 -0.00362 -0.07035 -0.08779 -0.15182 0.34412 D9 -1.74781 -0.00531 -0.01658 -0.12207 -0.14320 -1.89101 D10 2.69335 -0.01007 -0.09212 -0.14933 -0.23126 2.46209 D11 2.99062 0.00445 0.10923 0.03222 0.13416 3.12478 D12 -0.95385 0.00239 0.05005 0.01389 0.05866 -0.89519 D13 0.96504 0.00765 0.12472 0.05174 0.16740 1.13244 D14 -0.53979 0.00629 0.08406 0.11972 0.20381 -0.33598 D15 1.79893 0.00424 0.02487 0.10139 0.12831 1.92724 D16 -2.56536 0.00950 0.09955 0.13924 0.23704 -2.32832 D17 0.98745 -0.00521 -0.01555 -0.03502 -0.05281 0.93464 D18 -2.18520 -0.00449 -0.02734 -0.02547 -0.05270 -2.23790 D19 -3.03426 -0.00391 0.00092 -0.04426 -0.04417 -3.07843 D20 0.07627 -0.00319 -0.01087 -0.03471 -0.04407 0.03221 D21 -1.18199 0.00213 0.00417 0.01156 0.01425 -1.16774 D22 1.92854 0.00286 -0.00762 0.02111 0.01436 1.94290 D23 -0.88212 -0.00553 -0.11707 -0.06471 -0.16812 -1.05025 D24 -3.04641 -0.00428 -0.11968 -0.04120 -0.15266 3.08412 D25 1.06946 -0.00343 -0.03609 -0.04083 -0.07095 0.99851 D26 -1.00614 0.00693 0.02582 0.05048 0.07529 -0.93085 D27 2.04188 0.00678 0.02331 0.05926 0.08157 2.12345 D28 -3.08621 -0.00132 -0.01935 -0.01523 -0.02925 -3.11546 D29 -0.03820 -0.00147 -0.02185 -0.00645 -0.02297 -0.06116 D30 1.16375 -0.00254 -0.01124 -0.01516 -0.02419 1.13956 D31 -2.07142 -0.00269 -0.01374 -0.00639 -0.01791 -2.08933 D32 0.69611 0.00642 0.10701 0.06466 0.15770 0.85381 D33 -1.55385 0.00949 0.09029 0.09756 0.17994 -1.37391 D34 2.89902 0.00247 0.09371 0.01665 0.10826 3.00728 D35 0.64906 0.00554 0.07700 0.04955 0.13050 0.77956 D36 -1.16717 0.00130 0.01540 0.01663 0.02645 -1.14072 D37 2.86605 0.00437 -0.00131 0.04953 0.04869 2.91474 D38 0.00510 -0.00184 -0.00767 -0.01328 -0.01902 -0.01392 D39 -3.04886 -0.00064 0.00243 -0.01984 -0.01494 -3.06380 D40 -3.10845 -0.00197 0.00398 -0.02052 -0.01474 -3.12318 D41 0.12077 -0.00077 0.01408 -0.02708 -0.01066 0.11012 D42 -2.86771 -0.00457 -0.10160 -0.08837 -0.19075 -3.05846 D43 0.28479 -0.00559 -0.11910 -0.13000 -0.24986 0.03493 D44 0.24017 -0.00404 -0.11469 -0.07835 -0.19227 0.04790 D45 -2.89051 -0.00506 -0.13218 -0.11998 -0.25139 3.14129 D46 0.25887 -0.00359 -0.12657 -0.06770 -0.19347 0.06540 D47 -2.88455 -0.00347 -0.11446 -0.05938 -0.17305 -3.05760 D48 -2.98485 -0.00434 -0.13275 -0.05790 -0.19145 3.10689 D49 0.15491 -0.00422 -0.12065 -0.04959 -0.17103 -0.01612 D50 0.06345 0.00089 0.00274 0.01686 0.02128 0.08474 D51 2.04941 0.00051 0.00027 -0.00054 -0.00327 2.04614 Item Value Threshold Converged? Maximum Force 0.023967 0.000450 NO RMS Force 0.006090 0.000300 NO Maximum Displacement 0.483799 0.001800 NO RMS Displacement 0.136256 0.001200 NO Predicted change in Energy=-2.980335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999448 1.494203 -0.564783 2 6 0 1.258656 2.612546 -0.636727 3 1 0 1.632001 0.486412 -0.716805 4 1 0 0.199249 2.638625 -0.841367 5 6 0 1.901560 3.803603 0.040367 6 1 0 1.320829 4.757533 -0.013853 7 6 0 3.352120 1.659670 0.081892 8 1 0 3.948003 0.735043 0.006607 9 6 0 2.304554 3.374511 1.465672 10 6 0 3.118985 2.188048 1.470636 11 16 0 4.379209 3.074540 -0.683424 12 8 0 3.121402 4.209496 -0.605188 13 8 0 4.926046 2.536164 -1.920378 14 6 0 3.542858 1.542146 2.541286 15 6 0 1.948630 4.074063 2.537484 16 1 0 2.264196 3.860317 3.551009 17 1 0 1.335136 4.963420 2.504874 18 1 0 4.128522 0.635021 2.504988 19 1 0 3.342203 1.832439 3.561872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343369 0.000000 3 H 1.083407 2.160149 0.000000 4 H 2.151027 1.079305 2.588496 0.000000 5 C 2.389375 1.513406 3.413169 2.243321 0.000000 6 H 3.378368 2.234459 4.339751 2.536236 1.118111 7 C 1.508407 2.409768 2.230081 3.428025 2.588879 8 H 2.167874 3.342377 2.439058 4.289037 3.688513 9 C 2.784132 2.468719 3.681935 3.208779 1.542082 10 C 2.424400 2.842887 3.145088 3.751431 2.477461 11 S 2.859161 3.154912 3.774476 4.205595 2.682192 12 O 2.938235 2.453786 4.011499 3.326017 1.438578 13 O 3.389438 3.886302 4.062117 4.849471 3.820791 14 C 3.468729 4.057475 3.921875 4.881017 3.750019 15 C 4.035136 3.561982 4.854058 4.066626 2.512162 16 H 4.754822 4.483880 5.476964 5.004948 3.529777 17 H 4.679698 3.924553 5.523671 4.229922 2.782051 18 H 3.833360 4.692240 4.078560 5.536398 4.590602 19 H 4.352778 4.751629 4.800380 5.469608 4.285083 6 7 8 9 10 6 H 0.000000 7 C 3.705680 0.000000 8 H 4.804466 1.102579 0.000000 9 C 2.251546 2.439860 3.434616 0.000000 10 C 3.469774 1.504042 2.223033 1.439103 0.000000 11 S 3.554502 1.908527 2.476959 3.002130 2.648397 12 O 1.972837 2.650834 3.623450 2.377583 2.897465 13 O 4.644019 2.693431 2.813161 4.363528 3.858190 14 C 4.669568 2.469577 2.690754 2.459248 1.320283 15 C 2.714883 3.718737 4.642401 1.328472 2.462712 16 H 3.795152 4.249847 5.016506 2.141557 2.802695 17 H 2.527169 4.566599 5.563056 2.131747 3.457522 18 H 5.587738 2.743009 2.506891 3.451353 2.121542 19 H 5.042613 3.484280 3.769772 2.801564 2.132968 11 12 13 14 15 11 S 0.000000 12 O 1.695973 0.000000 13 O 1.455656 2.790431 0.000000 14 C 3.666943 4.146406 4.775744 0.000000 15 C 4.157043 3.357101 5.576977 2.992019 0.000000 16 H 4.798036 4.258016 6.226950 2.833449 1.082821 17 H 4.795779 3.664919 6.194277 4.071913 1.080923 18 H 4.022445 4.844002 4.882034 1.080368 4.071853 19 H 4.543208 4.802452 5.749683 1.079874 2.831306 16 17 18 19 16 H 0.000000 17 H 1.781681 0.000000 18 H 3.869419 5.151509 0.000000 19 H 2.296630 3.866343 1.780199 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 0.282303 -0.152357 1.845312 2 6 0 -0.121145 -1.375448 1.463318 3 1 0 0.318688 0.206571 2.866888 4 1 0 -0.473267 -2.145765 2.132288 5 6 0 -0.489917 -1.455912 -0.002264 6 1 0 -0.814799 -2.463982 -0.360618 7 6 0 0.381860 0.866749 0.737701 8 1 0 0.823531 1.809954 1.099601 9 6 0 -1.482823 -0.314628 -0.301637 10 6 0 -0.979017 0.970389 0.105706 11 16 0 1.429870 0.265879 -0.739831 12 8 0 0.638357 -1.228803 -0.865355 13 8 0 2.816479 0.430792 -0.328666 14 6 0 -1.636470 2.114107 0.052681 15 6 0 -2.646004 -0.534849 -0.904422 16 1 0 -3.345598 0.235560 -1.203653 17 1 0 -3.000204 -1.512318 -1.200214 18 1 0 -1.235062 3.056178 0.397020 19 1 0 -2.642616 2.235528 -0.320221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5810459 0.9695706 0.8771848 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 350.3431046054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 0.027824 -0.027085 -0.018840 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) = -0.177377973569E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9995 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 0.006481955 0.004685284 0.008920412 2 6 0.000055313 -0.002912327 0.019989559 3 1 0.003978907 0.000872879 -0.010185020 4 1 0.001934973 0.003733094 -0.009952908 5 6 -0.004015091 0.009852797 -0.005287205 6 1 -0.001746890 -0.005030739 0.002008090 7 6 0.003395370 -0.002911846 -0.012500647 8 1 0.001231661 -0.000578108 0.002570329 9 6 -0.016381803 0.027433583 -0.005845530 10 6 0.007613238 -0.019596489 -0.013746746 11 16 -0.004387062 -0.011399294 0.004895157 12 8 0.004179510 -0.004038348 -0.007640179 13 8 -0.009436738 0.005289402 0.001288500 14 6 0.010006198 -0.013523579 0.020917686 15 6 -0.002162544 0.009323145 0.007646807 16 1 -0.000499503 -0.003106811 -0.000933543 17 1 -0.001004816 0.000390156 -0.001663398 18 1 0.000814379 -0.001101686 -0.000828611 19 1 -0.000057058 0.002618886 0.000347247 ------------------------------------------------------------------- Cartesian Forces: Max 0.027433583 RMS 0.008493463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038787473 RMS 0.005789988 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.46D-02 DEPred=-2.98D-02 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 5.0118D+00 3.0785D+00 Trust test= 8.26D-01 RLast= 1.03D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00249 0.00375 0.01339 Eigenvalues --- 0.01833 0.01873 0.02195 0.02284 0.03141 Eigenvalues --- 0.04511 0.04898 0.06477 0.06840 0.08797 Eigenvalues --- 0.09330 0.09689 0.10559 0.13013 0.13640 Eigenvalues --- 0.14206 0.14687 0.15549 0.15664 0.15991 Eigenvalues --- 0.16009 0.16075 0.16411 0.19412 0.21044 Eigenvalues --- 0.23896 0.25054 0.29150 0.33725 0.33935 Eigenvalues --- 0.36401 0.36743 0.37190 0.37229 0.37230 Eigenvalues --- 0.37386 0.37815 0.39357 0.40265 0.44098 Eigenvalues --- 0.48240 0.53527 0.59408 0.68153 0.74924 Eigenvalues --- 1.13984 RFO step: Lambda=-2.16270561D-02 EMin= 2.37496440D-03 Quartic linear search produced a step of 0.04281. Iteration 1 RMS(Cart)= 0.08052422 RMS(Int)= 0.00523675 Iteration 2 RMS(Cart)= 0.00751649 RMS(Int)= 0.00090045 Iteration 3 RMS(Cart)= 0.00002296 RMS(Int)= 0.00090030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53860 0.00339 -0.00123 0.01061 0.01009 2.54869 R2 2.04734 -0.00073 0.00008 0.00099 0.00107 2.04841 R3 2.85048 -0.00740 0.00044 -0.00757 -0.00717 2.84330 R4 2.03959 0.00008 0.00005 0.00320 0.00325 2.04284 R5 2.85992 -0.00497 0.00044 -0.00054 0.00056 2.86048 R6 2.11292 -0.00348 0.00120 -0.00168 -0.00048 2.11245 R7 2.91411 -0.00018 0.00045 0.00093 0.00117 2.91528 R8 2.71852 0.00052 0.00108 0.02339 0.02470 2.74322 R9 2.08357 0.00097 0.00097 0.01491 0.01588 2.09945 R10 2.84223 0.00627 -0.00042 0.01344 0.01299 2.85522 R11 3.60659 -0.01037 0.00160 -0.02841 -0.02724 3.57935 R12 2.71951 0.03879 -0.00799 0.24478 0.23647 2.95598 R13 2.51045 0.00854 -0.00012 0.01793 0.01781 2.52825 R14 2.49497 0.02590 -0.00226 -0.00356 -0.00582 2.48916 R15 3.20492 -0.00285 0.00151 -0.01349 -0.01230 3.19263 R16 2.75079 -0.00660 0.00050 0.00004 0.00053 2.75132 R17 2.04160 0.00139 -0.00067 -0.00615 -0.00681 2.03479 R18 2.04067 0.00104 -0.00076 -0.00816 -0.00893 2.03174 R19 2.04623 -0.00041 -0.00069 -0.00887 -0.00956 2.03667 R20 2.04265 0.00094 -0.00046 -0.00340 -0.00386 2.03878 A1 2.18934 -0.00156 -0.00051 -0.00892 -0.01156 2.17778 A2 2.01103 0.00387 -0.00088 0.02081 0.01977 2.03080 A3 2.05594 -0.00118 0.00161 0.00966 0.00901 2.06496 A4 2.17919 -0.00042 -0.00059 -0.00233 -0.00803 2.17116 A5 1.97900 0.00428 0.00002 0.03970 0.03803 2.01702 A6 2.07463 -0.00148 0.00174 0.00837 0.00566 2.08028 A7 2.01430 0.00133 0.00102 0.00349 0.00445 2.01876 A8 1.88131 0.00108 0.00331 -0.00637 -0.00228 1.87903 A9 1.96221 -0.00779 -0.00568 -0.05380 -0.05963 1.90259 A10 2.00198 -0.00175 -0.00511 -0.00241 -0.00799 1.99399 A11 1.74968 0.00363 0.00150 0.03619 0.03751 1.78719 A12 1.84593 0.00328 0.00439 0.02387 0.02824 1.87417 A13 1.94269 0.00253 0.00212 0.02450 0.02581 1.96850 A14 1.87065 0.00230 0.00542 0.01665 0.02192 1.89258 A15 1.97361 -0.00878 -0.00654 -0.07560 -0.08179 1.89182 A16 2.02798 -0.00090 -0.00422 0.00603 0.00101 2.02899 A17 1.87913 0.00200 -0.00008 0.00554 0.00536 1.88448 A18 1.76526 0.00211 0.00261 0.01621 0.01935 1.78461 A19 1.96112 -0.00251 0.00128 -0.01397 -0.01320 1.94792 A20 2.12841 -0.00178 -0.00518 -0.01529 -0.02023 2.10818 A21 2.19319 0.00431 0.00390 0.02954 0.03367 2.22686 A22 1.95430 -0.00566 0.00042 -0.01958 -0.01962 1.93467 A23 2.12602 0.00298 -0.00384 0.00719 0.00336 2.12938 A24 2.19916 0.00279 0.00342 0.01501 0.01841 2.21757 A25 1.64937 0.00827 0.00056 0.05736 0.05748 1.70685 A26 1.84287 -0.00292 -0.00093 -0.01689 -0.01663 1.82624 A27 2.17161 -0.00894 -0.00082 -0.06729 -0.06782 2.10379 A28 2.04965 -0.00122 -0.00294 -0.00732 -0.01002 2.03963 A29 2.16224 0.00029 -0.00036 -0.00499 -0.00570 2.15654 A30 2.18369 -0.00215 -0.00034 -0.02502 -0.02571 2.15798 A31 1.93713 0.00188 0.00069 0.03074 0.03108 1.96821 A32 2.18113 -0.00220 0.00022 -0.01738 -0.01798 2.16316 A33 2.16637 -0.00059 -0.00081 -0.00966 -0.01127 2.15510 A34 1.93484 0.00286 0.00056 0.02994 0.02969 1.96453 D1 0.01696 -0.00048 -0.00015 -0.00868 -0.00819 0.00876 D2 2.81708 0.00711 0.00367 0.14371 0.14759 2.96467 D3 -2.87087 -0.00564 -0.00137 -0.11045 -0.11005 -2.98092 D4 -0.07075 0.00196 0.00244 0.04194 0.04574 -0.02501 D5 -3.03080 0.00162 -0.00569 0.00287 -0.00196 -3.03277 D6 1.01725 -0.00069 -0.00532 -0.03424 -0.03967 0.97758 D7 -0.91283 -0.00021 -0.00909 -0.02602 -0.03429 -0.94713 D8 0.34412 -0.00299 -0.00650 -0.08767 -0.09363 0.25049 D9 -1.89101 -0.00530 -0.00613 -0.12478 -0.13134 -2.02235 D10 2.46209 -0.00482 -0.00990 -0.11656 -0.12596 2.33613 D11 3.12478 -0.00267 0.00574 -0.02204 -0.01648 3.10830 D12 -0.89519 -0.00304 0.00251 -0.02814 -0.02585 -0.92104 D13 1.13244 -0.00275 0.00717 -0.03314 -0.02564 1.10680 D14 -0.33598 0.00457 0.00873 0.11761 0.12729 -0.20869 D15 1.92724 0.00420 0.00549 0.11150 0.11792 2.04516 D16 -2.32832 0.00449 0.01015 0.10651 0.11813 -2.21019 D17 0.93464 -0.00365 -0.00226 -0.03056 -0.03237 0.90228 D18 -2.23790 -0.00304 -0.00226 -0.02051 -0.02253 -2.26044 D19 -3.07843 -0.00230 -0.00189 -0.03329 -0.03467 -3.11310 D20 0.03221 -0.00170 -0.00189 -0.02324 -0.02483 0.00738 D21 -1.16774 0.00315 0.00061 0.02283 0.02363 -1.14412 D22 1.94290 0.00375 0.00061 0.03288 0.03346 1.97636 D23 -1.05025 0.00270 -0.00720 0.02312 0.01570 -1.03455 D24 3.08412 0.00268 -0.00654 0.02298 0.01759 3.10170 D25 0.99851 0.00186 -0.00304 0.00142 -0.00211 0.99640 D26 -0.93085 0.00342 0.00322 0.02761 0.03070 -0.90015 D27 2.12345 0.00477 0.00349 0.05890 0.06200 2.18544 D28 -3.11546 -0.00117 -0.00125 -0.02299 -0.02377 -3.13923 D29 -0.06116 0.00018 -0.00098 0.00830 0.00753 -0.05363 D30 1.13956 -0.00453 -0.00104 -0.04292 -0.04345 1.09611 D31 -2.08933 -0.00317 -0.00077 -0.01163 -0.01216 -2.10148 D32 0.85381 -0.00176 0.00675 -0.00114 0.00497 0.85878 D33 -1.37391 0.00544 0.00770 0.05348 0.06049 -1.31342 D34 3.00728 -0.00292 0.00464 -0.01602 -0.01086 2.99642 D35 0.77956 0.00428 0.00559 0.03860 0.04466 0.82421 D36 -1.14072 -0.00202 0.00113 0.00137 0.00269 -1.13804 D37 2.91474 0.00518 0.00208 0.05599 0.05821 2.97294 D38 -0.01392 0.00005 -0.00081 0.00340 0.00300 -0.01092 D39 -3.06380 -0.00135 -0.00064 -0.02888 -0.02921 -3.09301 D40 -3.12318 -0.00044 -0.00063 -0.00610 -0.00644 -3.12962 D41 0.11012 -0.00185 -0.00046 -0.03838 -0.03864 0.07148 D42 -3.05846 -0.00200 -0.00817 -0.16207 -0.17024 3.05448 D43 0.03493 0.00006 -0.01070 -0.07844 -0.08917 -0.05424 D44 0.04790 -0.00146 -0.00823 -0.15158 -0.15979 -0.11189 D45 3.14129 0.00060 -0.01076 -0.06795 -0.07871 3.06257 D46 0.06540 -0.00050 -0.00828 -0.09469 -0.10319 -0.03779 D47 -3.05760 -0.00172 -0.00741 -0.14877 -0.15638 3.06920 D48 3.10689 0.00062 -0.00820 -0.06068 -0.06867 3.03822 D49 -0.01612 -0.00060 -0.00732 -0.11475 -0.12186 -0.13798 D50 0.08474 0.00110 0.00091 0.00442 0.00573 0.09046 D51 2.04614 0.00052 -0.00014 0.00268 0.00153 2.04767 Item Value Threshold Converged? Maximum Force 0.038787 0.000450 NO RMS Force 0.005790 0.000300 NO Maximum Displacement 0.362876 0.001800 NO RMS Displacement 0.084174 0.001200 NO Predicted change in Energy=-1.461888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032824 1.500627 -0.565646 2 6 0 1.286587 2.623380 -0.605284 3 1 0 1.685802 0.516860 -0.860222 4 1 0 0.255909 2.660528 -0.929229 5 6 0 1.891515 3.834109 0.072575 6 1 0 1.289561 4.774105 0.012026 7 6 0 3.371076 1.611655 0.113035 8 1 0 3.980715 0.687965 0.015975 9 6 0 2.279868 3.421806 1.507536 10 6 0 3.153487 2.124297 1.517573 11 16 0 4.331985 3.033134 -0.689279 12 8 0 3.113853 4.201674 -0.618853 13 8 0 4.773868 2.501424 -1.970598 14 6 0 3.606558 1.480579 2.573690 15 6 0 1.896688 4.155822 2.558419 16 1 0 2.072170 3.875600 3.584212 17 1 0 1.350475 5.082004 2.470004 18 1 0 4.127287 0.539680 2.519217 19 1 0 3.523377 1.852552 3.579008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348710 0.000000 3 H 1.083973 2.159119 0.000000 4 H 2.152903 1.081026 2.577726 0.000000 5 C 2.423310 1.513702 3.452038 2.248579 0.000000 6 H 3.406143 2.237565 4.363710 2.534088 1.117859 7 C 1.504611 2.425833 2.232925 3.448291 2.670213 8 H 2.189287 3.374925 2.462442 4.319559 3.777059 9 C 2.837261 2.467407 3.794458 3.257879 1.542700 10 C 2.446355 2.870700 3.223641 3.830188 2.569834 11 S 2.765864 3.073988 3.655564 4.100098 2.679156 12 O 2.909830 2.414559 3.959223 3.261795 1.451649 13 O 3.238643 3.747010 3.835047 4.639150 3.776051 14 C 3.511762 4.098065 4.050903 4.988944 3.838757 15 C 4.102241 3.567859 4.997363 4.134217 2.506581 16 H 4.781565 4.442642 5.584211 5.014613 3.516525 17 H 4.744158 3.937804 5.660688 4.314672 2.756380 18 H 3.850529 4.708916 4.169170 5.601548 4.673114 19 H 4.418570 4.806840 4.986735 5.626133 4.345643 6 7 8 9 10 6 H 0.000000 7 C 3.787347 0.000000 8 H 4.892736 1.110983 0.000000 9 C 2.246323 2.532196 3.548454 0.000000 10 C 3.572447 1.510918 2.236549 1.564239 0.000000 11 S 3.574795 1.894112 2.473983 3.031213 2.661774 12 O 2.013387 2.703706 3.674318 2.413557 2.980165 13 O 4.608284 2.664778 2.804318 4.377735 3.864609 14 C 4.772621 2.475370 2.703727 2.581696 1.317205 15 C 2.689795 3.824462 4.778412 1.337894 2.605763 16 H 3.765673 4.343002 5.151298 2.135802 2.916728 17 H 2.477935 4.656334 5.678732 2.132222 3.592493 18 H 5.680586 2.740565 2.511911 3.569749 2.112484 19 H 5.123355 3.477671 3.776325 2.880950 2.111914 11 12 13 14 15 11 S 0.000000 12 O 1.689465 0.000000 13 O 1.455937 2.733810 0.000000 14 C 3.685600 4.223677 4.801593 0.000000 15 C 4.211727 3.402742 5.614908 3.175030 0.000000 16 H 4.907060 4.342485 6.327989 3.018547 1.077761 17 H 4.802951 3.664084 6.172354 4.250991 1.078878 18 H 4.068620 4.927955 4.942160 1.076762 4.248952 19 H 4.501767 4.827849 5.725635 1.075150 2.998795 16 17 18 19 16 H 0.000000 17 H 1.793799 0.000000 18 H 4.060306 5.324079 0.000000 19 H 2.489730 4.047315 1.792065 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 0.401152 0.005177 1.793164 2 6 0 -0.037642 -1.240114 1.517976 3 1 0 0.615061 0.379677 2.787644 4 1 0 -0.230949 -1.998276 2.263925 5 6 0 -0.496654 -1.471257 0.094188 6 1 0 -0.829441 -2.511416 -0.144414 7 6 0 0.406482 0.980009 0.647071 8 1 0 0.879649 1.950287 0.909667 9 6 0 -1.533271 -0.380636 -0.246249 10 6 0 -0.989525 1.050785 0.073462 11 16 0 1.389714 0.217864 -0.781232 12 8 0 0.631627 -1.291835 -0.801399 13 8 0 2.782654 0.340862 -0.375838 14 6 0 -1.636009 2.191634 -0.051248 15 6 0 -2.719853 -0.704109 -0.772889 16 1 0 -3.509557 0.005548 -0.958149 17 1 0 -3.000861 -1.713026 -1.031923 18 1 0 -1.239233 3.139060 0.271818 19 1 0 -2.602425 2.281166 -0.513818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584854 0.9747992 0.8590112 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8022404475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999114 0.038473 -0.016979 -0.001854 Ang= 4.83 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) = -0.223712447645E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9993 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 0.001710800 0.007573780 0.008520172 2 6 0.001505131 -0.006069073 0.012833911 3 1 0.003241111 0.001498448 -0.006029704 4 1 0.002460533 0.002925632 -0.005478944 5 6 0.005626364 -0.003751887 -0.002473165 6 1 0.001723609 -0.005325848 0.000447653 7 6 -0.007445920 0.005625764 -0.003885939 8 1 -0.002659469 0.002729427 0.003468518 9 6 0.020944615 -0.019694485 -0.001112054 10 6 -0.032528137 0.037120509 -0.022947932 11 16 0.003694724 -0.007051377 0.003387047 12 8 -0.003847263 -0.003571717 0.001625747 13 8 -0.006466519 0.004291230 -0.000217783 14 6 0.005979168 -0.000850894 0.015314268 15 6 0.004527593 -0.013648767 -0.007944334 16 1 0.003096095 -0.000056805 0.001147221 17 1 -0.001516060 0.000314079 -0.000816610 18 1 0.002550094 -0.001870947 0.000112107 19 1 -0.002596469 -0.000187069 0.004049819 ------------------------------------------------------------------- Cartesian Forces: Max 0.037120509 RMS 0.009538799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041872102 RMS 0.005880679 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.63D-03 DEPred=-1.46D-02 R= 3.17D-01 Trust test= 3.17D-01 RLast= 6.02D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00240 0.00253 0.00554 0.01279 Eigenvalues --- 0.01641 0.01822 0.02175 0.02252 0.03101 Eigenvalues --- 0.04478 0.04917 0.06509 0.06637 0.08791 Eigenvalues --- 0.09240 0.09503 0.10426 0.13265 0.13639 Eigenvalues --- 0.15511 0.15569 0.15884 0.15917 0.16001 Eigenvalues --- 0.16011 0.16087 0.19171 0.20859 0.22070 Eigenvalues --- 0.24884 0.26910 0.33722 0.33902 0.34466 Eigenvalues --- 0.36679 0.36798 0.37185 0.37228 0.37235 Eigenvalues --- 0.37426 0.37948 0.40170 0.40585 0.43527 Eigenvalues --- 0.47285 0.54118 0.58315 0.68271 0.71654 Eigenvalues --- 1.14710 RFO step: Lambda=-1.04926400D-02 EMin= 2.39111566D-03 Quartic linear search produced a step of -0.36693. Iteration 1 RMS(Cart)= 0.07264302 RMS(Int)= 0.00355216 Iteration 2 RMS(Cart)= 0.00373062 RMS(Int)= 0.00037821 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00037799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54869 -0.01124 -0.00370 0.01064 0.00725 2.55594 R2 2.04841 -0.00076 -0.00039 -0.00042 -0.00081 2.04760 R3 2.84330 -0.00957 0.00263 -0.03319 -0.03057 2.81273 R4 2.04284 -0.00060 -0.00119 0.00159 0.00040 2.04324 R5 2.86048 -0.00881 -0.00020 -0.02256 -0.02248 2.83800 R6 2.11245 -0.00543 0.00017 -0.01157 -0.01140 2.10105 R7 2.91528 -0.00648 -0.00043 -0.02008 -0.02049 2.89480 R8 2.74322 -0.00734 -0.00906 -0.02207 -0.03116 2.71206 R9 2.09945 -0.00403 -0.00583 -0.00523 -0.01106 2.08839 R10 2.85522 -0.00407 -0.00477 -0.01602 -0.02117 2.83405 R11 3.57935 -0.00650 0.01000 -0.00869 0.00142 3.58078 R12 2.95598 -0.04187 -0.08677 -0.03125 -0.11850 2.83748 R13 2.52825 -0.01508 -0.00653 -0.00983 -0.01636 2.51189 R14 2.48916 0.01908 0.00213 0.06878 0.07092 2.56007 R15 3.19263 -0.00665 0.00451 0.00238 0.00704 3.19967 R16 2.75132 -0.00334 -0.00020 -0.00909 -0.00929 2.74204 R17 2.03479 0.00286 0.00250 0.00502 0.00752 2.04231 R18 2.03174 0.00392 0.00328 0.00538 0.00866 2.04040 R19 2.03667 0.00161 0.00351 0.00025 0.00376 2.04043 R20 2.03878 0.00110 0.00142 0.00316 0.00457 2.04336 A1 2.17778 0.00023 0.00424 0.00713 0.01173 2.18951 A2 2.03080 -0.00019 -0.00725 0.00108 -0.00683 2.02396 A3 2.06496 0.00005 -0.00331 0.00438 0.00142 2.06638 A4 2.17116 0.00228 0.00295 0.01810 0.02127 2.19243 A5 2.01702 -0.00274 -0.01395 0.00312 -0.01137 2.00566 A6 2.08028 0.00075 -0.00208 0.00390 0.00180 2.08208 A7 2.01876 -0.00160 -0.00163 0.00751 0.00620 2.02496 A8 1.87903 -0.00108 0.00084 0.01865 0.01927 1.89830 A9 1.90259 0.00307 0.02188 -0.04213 -0.02058 1.88201 A10 1.99399 0.00267 0.00293 -0.02758 -0.02487 1.96912 A11 1.78719 -0.00149 -0.01376 0.02480 0.01127 1.79845 A12 1.87417 -0.00146 -0.01036 0.01737 0.00768 1.88185 A13 1.96850 -0.00107 -0.00947 0.01955 0.01074 1.97925 A14 1.89258 -0.00086 -0.00804 0.03935 0.03173 1.92431 A15 1.89182 0.00239 0.03001 -0.06499 -0.03580 1.85602 A16 2.02899 0.00193 -0.00037 -0.02510 -0.02566 2.00334 A17 1.88448 -0.00129 -0.00197 0.00920 0.00742 1.89190 A18 1.78461 -0.00095 -0.00710 0.01535 0.00861 1.79323 A19 1.94792 0.00511 0.00484 0.01334 0.01829 1.96621 A20 2.10818 0.00629 0.00742 -0.00335 0.00396 2.11215 A21 2.22686 -0.01138 -0.01235 -0.00957 -0.02204 2.20481 A22 1.93467 0.00190 0.00720 0.00144 0.00832 1.94299 A23 2.12938 0.00807 -0.00123 0.01725 0.01613 2.14551 A24 2.21757 -0.00995 -0.00676 -0.01665 -0.02335 2.19422 A25 1.70685 -0.00384 -0.02109 0.00921 -0.01241 1.69444 A26 1.82624 0.00257 0.00610 -0.00730 -0.00190 1.82434 A27 2.10379 -0.00290 0.02489 -0.05793 -0.03335 2.07044 A28 2.03963 -0.00127 0.00368 -0.01116 -0.00789 2.03174 A29 2.15654 0.00028 0.00209 0.00422 0.00631 2.16284 A30 2.15798 0.00021 0.00943 -0.01193 -0.00250 2.15548 A31 1.96821 -0.00045 -0.01141 0.00805 -0.00336 1.96486 A32 2.16316 -0.00096 0.00660 -0.01298 -0.00613 2.15703 A33 2.15510 -0.00029 0.00414 -0.00261 0.00178 2.15687 A34 1.96453 0.00128 -0.01089 0.01531 0.00467 1.96920 D1 0.00876 0.00008 0.00301 -0.00658 -0.00416 0.00461 D2 2.96467 0.00194 -0.05416 0.15056 0.09710 3.06177 D3 -2.98092 -0.00069 0.04038 -0.10530 -0.06660 -3.04752 D4 -0.02501 0.00117 -0.01678 0.05185 0.03465 0.00964 D5 -3.03277 -0.00216 0.00072 -0.05323 -0.05219 -3.08496 D6 0.97758 -0.00319 0.01456 -0.06775 -0.05322 0.92435 D7 -0.94713 -0.00283 0.01258 -0.07322 -0.06035 -1.00748 D8 0.25049 -0.00289 0.03436 -0.14555 -0.11102 0.13946 D9 -2.02235 -0.00393 0.04819 -0.16007 -0.11205 -2.13441 D10 2.33613 -0.00356 0.04622 -0.16554 -0.11918 2.21695 D11 3.10830 0.00092 0.00605 0.01823 0.02421 3.13251 D12 -0.92104 0.00234 0.00949 0.00288 0.01210 -0.90894 D13 1.10680 0.00165 0.00941 0.01139 0.02051 1.12731 D14 -0.20869 0.00288 -0.04671 0.16829 0.12091 -0.08778 D15 2.04516 0.00430 -0.04327 0.15294 0.10880 2.15396 D16 -2.21019 0.00361 -0.04335 0.16145 0.11722 -2.09297 D17 0.90228 0.00022 0.01188 -0.03397 -0.02245 0.87983 D18 -2.26044 0.00078 0.00827 -0.01468 -0.00622 -2.26666 D19 -3.11310 -0.00075 0.01272 -0.02973 -0.01758 -3.13067 D20 0.00738 -0.00019 0.00911 -0.01045 -0.00135 0.00603 D21 -1.14412 -0.00205 -0.00867 -0.00335 -0.01241 -1.15653 D22 1.97636 -0.00150 -0.01228 0.01594 0.00381 1.98017 D23 -1.03455 -0.00220 -0.00576 -0.02508 -0.03038 -1.06493 D24 3.10170 -0.00101 -0.00645 -0.02709 -0.03371 3.06800 D25 0.99640 -0.00267 0.00078 -0.01564 -0.01439 0.98201 D26 -0.90015 -0.00002 -0.01126 0.02408 0.01314 -0.88701 D27 2.18544 -0.00010 -0.02275 0.06001 0.03800 2.22344 D28 -3.13923 0.00065 0.00872 -0.01756 -0.00878 3.13517 D29 -0.05363 0.00057 -0.00276 0.01838 0.01608 -0.03756 D30 1.09611 0.00189 0.01594 -0.02651 -0.01066 1.08545 D31 -2.10148 0.00181 0.00446 0.00943 0.01420 -2.08728 D32 0.85878 0.00138 -0.00182 0.04212 0.04014 0.89892 D33 -1.31342 0.00523 -0.02219 0.10398 0.08183 -1.23159 D34 2.99642 0.00073 0.00399 0.03256 0.03631 3.03273 D35 0.82421 0.00458 -0.01639 0.09442 0.07801 0.90222 D36 -1.13804 0.00185 -0.00099 0.01610 0.01479 -1.12325 D37 2.97294 0.00571 -0.02136 0.07796 0.05648 3.02943 D38 -0.01092 0.00049 -0.00110 0.01223 0.01123 0.00030 D39 -3.09301 -0.00017 0.01072 -0.02736 -0.01609 -3.10910 D40 -3.12962 -0.00040 0.00236 -0.00880 -0.00647 -3.13609 D41 0.07148 -0.00106 0.01418 -0.04839 -0.03378 0.03770 D42 3.05448 0.00177 0.06247 0.08801 0.15044 -3.07827 D43 -0.05424 0.00050 0.03272 0.09912 0.13180 0.07756 D44 -0.11189 0.00270 0.05863 0.11095 0.16961 0.05772 D45 3.06257 0.00143 0.02888 0.12206 0.15098 -3.06963 D46 -0.03779 0.00088 0.03786 0.07175 0.10984 0.07205 D47 3.06920 0.00213 0.05738 0.08512 0.14272 -3.07126 D48 3.03822 0.00132 0.02520 0.11472 0.13970 -3.10527 D49 -0.13798 0.00257 0.04472 0.12809 0.17258 0.03460 D50 0.09046 -0.00027 -0.00210 0.00176 -0.00062 0.08984 D51 2.04767 -0.00091 -0.00056 -0.02326 -0.02326 2.02441 Item Value Threshold Converged? Maximum Force 0.041872 0.000450 NO RMS Force 0.005881 0.000300 NO Maximum Displacement 0.339678 0.001800 NO RMS Displacement 0.072510 0.001200 NO Predicted change in Energy=-9.046381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041865 1.510976 -0.591889 2 6 0 1.289845 2.634913 -0.616651 3 1 0 1.740882 0.544789 -0.979131 4 1 0 0.290529 2.715100 -1.021635 5 6 0 1.896707 3.817732 0.081975 6 1 0 1.297793 4.754308 0.065078 7 6 0 3.340309 1.611432 0.128794 8 1 0 3.945051 0.688041 0.074511 9 6 0 2.303760 3.398220 1.497924 10 6 0 3.124998 2.141295 1.515166 11 16 0 4.307527 3.009794 -0.707619 12 8 0 3.089342 4.183063 -0.627841 13 8 0 4.672732 2.473969 -2.005689 14 6 0 3.593313 1.517644 2.622884 15 6 0 1.941624 4.116783 2.555939 16 1 0 2.251920 3.891857 3.565385 17 1 0 1.294638 4.981275 2.498738 18 1 0 4.210008 0.630413 2.600259 19 1 0 3.390763 1.856196 3.627960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352546 0.000000 3 H 1.083543 2.168743 0.000000 4 H 2.168358 1.081238 2.610667 0.000000 5 C 2.407548 1.501806 3.444182 2.239098 0.000000 6 H 3.391821 2.226354 4.359674 2.520693 1.111826 7 C 1.488433 2.409897 2.218872 3.441327 2.637032 8 H 2.177942 3.364244 2.447252 4.320421 3.740420 9 C 2.828002 2.466189 3.820302 3.296655 1.531860 10 C 2.451563 2.855887 3.268965 3.846925 2.524516 11 S 2.719020 3.042238 3.568982 4.040015 2.662381 12 O 2.870287 2.373833 3.895996 3.184861 1.435160 13 O 3.138096 3.660499 3.656679 4.497801 3.724293 14 C 3.569566 4.129025 4.165629 5.062095 3.824278 15 C 4.087676 3.561752 5.029529 4.182089 2.492377 16 H 4.795376 4.471568 5.667155 5.125676 3.502258 17 H 4.706728 3.900139 5.654831 4.305440 2.749011 18 H 3.958035 4.784755 4.349247 5.729429 4.674625 19 H 4.443627 4.799685 5.066279 5.654017 4.319009 6 7 8 9 10 6 H 0.000000 7 C 3.748813 0.000000 8 H 4.852071 1.105130 0.000000 9 C 2.214495 2.478218 3.473474 0.000000 10 C 3.502752 1.499714 2.204524 1.501530 0.000000 11 S 3.563550 1.894865 2.476622 3.005059 2.663351 12 O 2.004023 2.692353 3.666158 2.398332 2.960164 13 O 4.569271 2.659951 2.836598 4.329155 3.860385 14 C 4.720994 2.508644 2.702993 2.542647 1.354732 15 C 2.650536 3.758209 4.682679 1.329236 2.527080 16 H 3.729118 4.265569 5.031633 2.126207 2.833748 17 H 2.444223 4.599700 5.597627 2.127443 3.518965 18 H 5.649305 2.797662 2.540261 3.536903 2.153471 19 H 5.047148 3.508078 3.781378 2.845429 2.148443 11 12 13 14 15 11 S 0.000000 12 O 1.693192 0.000000 13 O 1.451024 2.706768 0.000000 14 C 3.718719 4.233871 4.848030 0.000000 15 C 4.180159 3.384982 5.564731 3.080273 0.000000 16 H 4.823081 4.285933 6.237596 2.885226 1.079748 17 H 4.821303 3.692371 6.163438 4.158853 1.081299 18 H 4.075908 4.929284 4.982727 1.080742 4.159604 19 H 4.579136 4.859733 5.810601 1.079731 2.891278 16 17 18 19 16 H 0.000000 17 H 1.800264 0.000000 18 H 3.924614 5.238290 0.000000 19 H 2.333409 3.928740 1.797185 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 0.478204 -0.026563 1.757701 2 6 0 0.069060 -1.281699 1.463396 3 1 0 0.805482 0.315427 2.732379 4 1 0 0.011372 -2.105174 2.161707 5 6 0 -0.435457 -1.470315 0.061502 6 1 0 -0.768250 -2.497652 -0.203044 7 6 0 0.355765 0.972654 0.661341 8 1 0 0.753889 1.968375 0.928455 9 6 0 -1.501161 -0.408079 -0.225770 10 6 0 -1.042372 0.979490 0.118840 11 16 0 1.364917 0.295395 -0.792428 12 8 0 0.662471 -1.244629 -0.834771 13 8 0 2.746169 0.417966 -0.365122 14 6 0 -1.782513 2.108416 0.004755 15 6 0 -2.683630 -0.743509 -0.731854 16 1 0 -3.442893 -0.025220 -1.002847 17 1 0 -2.992335 -1.765391 -0.904089 18 1 0 -1.411860 3.098053 0.231113 19 1 0 -2.810581 2.116205 -0.325148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5978039 0.9825788 0.8654922 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 350.2672241524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 -0.012647 -0.008900 -0.019896 Ang= -2.89 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) = -0.297007909573E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 -0.009579007 0.007891911 0.003617896 2 6 -0.000796631 -0.013806652 0.004350582 3 1 0.001279988 0.001654882 -0.004056544 4 1 0.002500724 0.000636593 -0.003172341 5 6 -0.004554855 0.000768315 -0.000089089 6 1 -0.000935325 -0.001456880 -0.001606131 7 6 0.006573409 0.001913632 -0.001872537 8 1 -0.000560417 -0.000676354 0.001352421 9 6 0.007330496 -0.010214754 -0.001632179 10 6 0.001684592 -0.001529991 0.020306352 11 16 0.002816216 -0.004516655 0.005408403 12 8 0.007110515 0.001468940 -0.002230229 13 8 -0.003191857 0.002696173 -0.004264806 14 6 -0.008025970 0.013170680 -0.019198302 15 6 -0.000816930 -0.000378201 0.004564878 16 1 -0.000633046 -0.001008808 0.001337096 17 1 0.001492898 0.001488713 -0.000251152 18 1 -0.002185999 0.000457781 -0.001530157 19 1 0.000491199 0.001440676 -0.001034163 ------------------------------------------------------------------- Cartesian Forces: Max 0.020306352 RMS 0.005728498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028091988 RMS 0.003603938 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.33D-03 DEPred=-9.05D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 5.0454D+00 1.7410D+00 Trust test= 8.10D-01 RLast= 5.80D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00250 0.00900 0.01342 Eigenvalues --- 0.01623 0.01849 0.02162 0.02239 0.03058 Eigenvalues --- 0.04474 0.04929 0.06485 0.06613 0.08818 Eigenvalues --- 0.09167 0.09428 0.10353 0.13222 0.13477 Eigenvalues --- 0.15476 0.15671 0.15877 0.15980 0.15999 Eigenvalues --- 0.16029 0.16112 0.18399 0.20242 0.21149 Eigenvalues --- 0.23302 0.25101 0.33720 0.33907 0.34741 Eigenvalues --- 0.36367 0.36755 0.37135 0.37229 0.37254 Eigenvalues --- 0.37387 0.37678 0.40205 0.40399 0.44020 Eigenvalues --- 0.47780 0.53930 0.58322 0.69651 0.75898 Eigenvalues --- 1.14360 RFO step: Lambda=-5.65853543D-03 EMin= 2.37177494D-03 Quartic linear search produced a step of -0.02626. Iteration 1 RMS(Cart)= 0.04404621 RMS(Int)= 0.00180861 Iteration 2 RMS(Cart)= 0.00193885 RMS(Int)= 0.00035385 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00035382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55594 -0.01090 -0.00019 -0.03729 -0.03720 2.51874 R2 2.04760 -0.00038 0.00002 -0.00355 -0.00353 2.04407 R3 2.81273 0.00328 0.00080 0.00123 0.00219 2.81492 R4 2.04324 -0.00108 -0.00001 -0.00509 -0.00510 2.03814 R5 2.83800 0.00328 0.00059 0.00290 0.00358 2.84158 R6 2.10105 -0.00070 0.00030 -0.00786 -0.00756 2.09348 R7 2.89480 0.00310 0.00054 0.00673 0.00722 2.90201 R8 2.71206 0.00565 0.00082 0.01620 0.01688 2.72894 R9 2.08839 0.00019 0.00029 -0.00103 -0.00074 2.08765 R10 2.83405 0.00107 0.00056 0.01163 0.01212 2.84617 R11 3.58078 -0.00148 -0.00004 -0.00242 -0.00239 3.57838 R12 2.83748 -0.01185 0.00311 -0.07306 -0.07010 2.76738 R13 2.51189 0.00454 0.00043 -0.00028 0.00015 2.51205 R14 2.56007 -0.02809 -0.00186 -0.02048 -0.02234 2.53773 R15 3.19967 -0.00217 -0.00018 -0.00377 -0.00411 3.19556 R16 2.74204 0.00202 0.00024 -0.00403 -0.00379 2.73825 R17 2.04231 -0.00159 -0.00020 0.00085 0.00065 2.04296 R18 2.04040 -0.00060 -0.00023 0.00474 0.00451 2.04490 R19 2.04043 0.00128 -0.00010 0.00547 0.00537 2.04580 R20 2.04336 0.00031 -0.00012 0.00226 0.00214 2.04550 A1 2.18951 -0.00164 -0.00031 -0.00575 -0.00733 2.18218 A2 2.02396 0.00143 0.00018 0.00621 0.00643 2.03039 A3 2.06638 0.00035 -0.00004 0.00549 0.00418 2.07056 A4 2.19243 -0.00005 -0.00056 0.00391 0.00173 2.19416 A5 2.00566 -0.00062 0.00030 -0.00292 -0.00301 2.00265 A6 2.08208 0.00082 -0.00005 0.00591 0.00425 2.08634 A7 2.02496 -0.00117 -0.00016 -0.01971 -0.01987 2.00509 A8 1.89830 -0.00028 -0.00051 -0.01122 -0.01160 1.88669 A9 1.88201 0.00136 0.00054 0.01893 0.01955 1.90156 A10 1.96912 0.00164 0.00065 0.03141 0.03200 2.00112 A11 1.79845 0.00001 -0.00030 -0.00597 -0.00614 1.79231 A12 1.88185 -0.00162 -0.00020 -0.01321 -0.01334 1.86850 A13 1.97925 -0.00017 -0.00028 -0.00517 -0.00550 1.97375 A14 1.92431 -0.00170 -0.00083 -0.01703 -0.01771 1.90660 A15 1.85602 0.00174 0.00094 0.01274 0.01378 1.86980 A16 2.00334 0.00152 0.00067 0.01844 0.01906 2.02239 A17 1.89190 -0.00085 -0.00019 -0.00771 -0.00801 1.88389 A18 1.79323 -0.00049 -0.00023 -0.00063 -0.00077 1.79245 A19 1.96621 -0.00060 -0.00048 0.00199 0.00148 1.96769 A20 2.11215 0.00451 -0.00010 0.02024 0.02015 2.13229 A21 2.20481 -0.00391 0.00058 -0.02220 -0.02162 2.18320 A22 1.94299 0.00221 -0.00022 0.01281 0.01248 1.95548 A23 2.14551 0.00138 -0.00042 0.00717 0.00670 2.15221 A24 2.19422 -0.00359 0.00061 -0.01933 -0.01876 2.17545 A25 1.69444 -0.00059 0.00033 -0.00993 -0.00959 1.68485 A26 1.82434 0.00278 0.00005 0.01533 0.01511 1.83946 A27 2.07044 -0.00417 0.00088 -0.03827 -0.03726 2.03318 A28 2.03174 -0.00101 0.00021 0.00337 0.00341 2.03514 A29 2.16284 -0.00136 -0.00017 -0.00794 -0.00843 2.15441 A30 2.15548 -0.00055 0.00007 0.00221 0.00196 2.15744 A31 1.96486 0.00191 0.00009 0.00580 0.00557 1.97042 A32 2.15703 -0.00004 0.00016 -0.00031 -0.00115 2.15588 A33 2.15687 0.00006 -0.00005 -0.00152 -0.00257 2.15431 A34 1.96920 -0.00001 -0.00012 0.00279 0.00167 1.97087 D1 0.00461 -0.00036 0.00011 -0.00314 -0.00320 0.00141 D2 3.06177 0.00172 -0.00255 0.09360 0.09074 -3.13068 D3 -3.04752 -0.00226 0.00175 -0.08326 -0.08135 -3.12887 D4 0.00964 -0.00018 -0.00091 0.01349 0.01259 0.02223 D5 -3.08496 -0.00041 0.00137 -0.00568 -0.00415 -3.08911 D6 0.92435 -0.00087 0.00140 -0.01179 -0.01030 0.91405 D7 -1.00748 -0.00042 0.00159 -0.00978 -0.00817 -1.01565 D8 0.13946 -0.00206 0.00292 -0.07924 -0.07643 0.06304 D9 -2.13441 -0.00252 0.00294 -0.08534 -0.08258 -2.21699 D10 2.21695 -0.00206 0.00313 -0.08334 -0.08045 2.13650 D11 3.13251 -0.00078 -0.00064 -0.03032 -0.03100 3.10151 D12 -0.90894 0.00027 -0.00032 -0.01308 -0.01341 -0.92236 D13 1.12731 -0.00105 -0.00054 -0.02439 -0.02492 1.10239 D14 -0.08778 0.00112 -0.00318 0.05978 0.05656 -0.03121 D15 2.15396 0.00218 -0.00286 0.07701 0.07415 2.22811 D16 -2.09297 0.00086 -0.00308 0.06571 0.06264 -2.03033 D17 0.87983 -0.00020 0.00059 0.00280 0.00357 0.88339 D18 -2.26666 0.00025 0.00016 0.00979 0.01021 -2.25645 D19 -3.13067 -0.00070 0.00046 -0.00803 -0.00758 -3.13825 D20 0.00603 -0.00025 0.00004 -0.00104 -0.00093 0.00509 D21 -1.15653 -0.00078 0.00033 -0.00647 -0.00626 -1.16279 D22 1.98017 -0.00033 -0.00010 0.00052 0.00039 1.98056 D23 -1.06493 0.00108 0.00080 0.01902 0.01985 -1.04508 D24 3.06800 0.00177 0.00089 0.03582 0.03674 3.10474 D25 0.98201 0.00061 0.00038 0.00886 0.00930 0.99130 D26 -0.88701 0.00056 -0.00035 -0.00386 -0.00443 -0.89145 D27 2.22344 0.00043 -0.00100 0.01759 0.01662 2.24006 D28 3.13517 0.00103 0.00023 0.00290 0.00305 3.13823 D29 -0.03756 0.00089 -0.00042 0.02434 0.02410 -0.01345 D30 1.08545 0.00161 0.00028 0.00349 0.00375 1.08920 D31 -2.08728 0.00148 -0.00037 0.02494 0.02480 -2.06248 D32 0.89892 -0.00093 -0.00105 -0.00031 -0.00125 0.89767 D33 -1.23159 0.00293 -0.00215 0.04002 0.03805 -1.19354 D34 3.03273 -0.00060 -0.00095 -0.00340 -0.00436 3.02837 D35 0.90222 0.00326 -0.00205 0.03693 0.03494 0.93716 D36 -1.12325 0.00050 -0.00039 0.01392 0.01343 -1.10982 D37 3.02943 0.00436 -0.00148 0.05425 0.05273 3.08216 D38 0.00030 0.00047 -0.00029 0.00744 0.00714 0.00744 D39 -3.10910 0.00050 0.00042 -0.01533 -0.01481 -3.12391 D40 -3.13609 -0.00003 0.00017 -0.00014 0.00012 -3.13597 D41 0.03770 -0.00001 0.00089 -0.02291 -0.02183 0.01587 D42 -3.07827 -0.00133 -0.00395 -0.05208 -0.05605 -3.13432 D43 0.07756 -0.00205 -0.00346 -0.14195 -0.14537 -0.06781 D44 0.05772 -0.00080 -0.00445 -0.04398 -0.04847 0.00925 D45 -3.06963 -0.00152 -0.00397 -0.13385 -0.13780 3.07576 D46 0.07205 -0.00125 -0.00288 -0.12294 -0.12575 -0.05370 D47 -3.07126 -0.00105 -0.00375 -0.07114 -0.07483 3.13710 D48 -3.10527 -0.00128 -0.00367 -0.09765 -0.10139 3.07653 D49 0.03460 -0.00108 -0.00453 -0.04585 -0.05046 -0.01586 D50 0.08984 -0.00064 0.00002 -0.01187 -0.01186 0.07798 D51 2.02441 0.00087 0.00061 -0.01295 -0.01206 2.01235 Item Value Threshold Converged? Maximum Force 0.028092 0.000450 NO RMS Force 0.003604 0.000300 NO Maximum Displacement 0.208318 0.001800 NO RMS Displacement 0.044575 0.001200 NO Predicted change in Energy=-3.266395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034909 1.507227 -0.579362 2 6 0 1.280268 2.605706 -0.598856 3 1 0 1.764345 0.560062 -1.026236 4 1 0 0.308223 2.693737 -1.057790 5 6 0 1.889459 3.799970 0.082121 6 1 0 1.281867 4.724991 0.032720 7 6 0 3.340097 1.614718 0.130440 8 1 0 3.944103 0.691784 0.068697 9 6 0 2.303926 3.380697 1.500126 10 6 0 3.108206 2.156997 1.516292 11 16 0 4.315592 3.007036 -0.703571 12 8 0 3.095427 4.174712 -0.618314 13 8 0 4.642972 2.509501 -2.024531 14 6 0 3.580180 1.568276 2.627174 15 6 0 1.950534 4.077103 2.575867 16 1 0 2.235736 3.805421 3.584257 17 1 0 1.404875 5.010767 2.529132 18 1 0 4.122956 0.633340 2.621246 19 1 0 3.419929 1.955756 3.624749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332861 0.000000 3 H 1.081676 2.145144 0.000000 4 H 2.148987 1.078537 2.583381 0.000000 5 C 2.390687 1.503698 3.426531 2.241307 0.000000 6 H 3.360910 2.211393 4.324443 2.502636 1.107823 7 C 1.489594 2.399339 2.221080 3.430516 2.623359 8 H 2.174845 3.347348 2.442862 4.300746 3.725930 9 C 2.811855 2.460531 3.824870 3.316275 1.535679 10 C 2.442526 2.831351 3.289470 3.841080 2.498309 11 S 2.732465 3.063531 3.549740 4.035175 2.670613 12 O 2.870834 2.399366 3.873484 3.186680 1.444091 13 O 3.145641 3.653708 3.617098 4.445063 3.699341 14 C 3.559980 4.095500 4.202517 5.054831 3.783687 15 C 4.070240 3.562742 5.037796 4.220705 2.509841 16 H 4.760015 4.455409 5.657844 5.147790 3.519218 17 H 4.725936 3.947677 5.707770 4.408773 2.772853 18 H 3.920142 4.726538 4.344253 5.686188 4.632841 19 H 4.449046 4.779061 5.130358 5.670406 4.277111 6 7 8 9 10 6 H 0.000000 7 C 3.730905 0.000000 8 H 4.832758 1.104736 0.000000 9 C 2.237188 2.463406 3.459685 0.000000 10 C 3.482971 1.506129 2.222859 1.464435 0.000000 11 S 3.563282 1.893598 2.468763 3.007109 2.666109 12 O 2.003909 2.678445 3.650071 2.396815 2.937325 13 O 4.520808 2.672456 2.859041 4.318950 3.875202 14 C 4.688100 2.508680 2.728824 2.486751 1.342911 15 C 2.708222 3.738227 4.660537 1.329318 2.479861 16 H 3.790632 4.236465 4.997240 2.128060 2.784777 17 H 2.515725 4.586061 5.581669 2.127034 3.474361 18 H 5.613721 2.789280 2.559475 3.480482 2.138264 19 H 5.014244 3.511819 3.810234 2.791047 2.140855 11 12 13 14 15 11 S 0.000000 12 O 1.691017 0.000000 13 O 1.449018 2.673064 0.000000 14 C 3.701989 4.190667 4.863516 0.000000 15 C 4.182494 3.394569 5.556101 2.992088 0.000000 16 H 4.832048 4.305467 6.239607 2.779992 1.082590 17 H 4.789319 3.669247 6.121883 4.073365 1.082430 18 H 4.089737 4.908349 5.037226 1.081086 4.071976 19 H 4.543320 4.799235 5.806619 1.082117 2.785568 16 17 18 19 16 H 0.000000 17 H 1.804571 0.000000 18 H 3.814589 5.153476 0.000000 19 H 2.196637 3.820197 1.802789 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 0.468332 -0.060350 1.759777 2 6 0 0.074540 -1.296226 1.453089 3 1 0 0.854900 0.247294 2.722037 4 1 0 0.088203 -2.144776 2.118685 5 6 0 -0.410758 -1.469821 0.040482 6 1 0 -0.701062 -2.504452 -0.228841 7 6 0 0.343400 0.959673 0.681430 8 1 0 0.733047 1.950751 0.975337 9 6 0 -1.490893 -0.411327 -0.226371 10 6 0 -1.061951 0.940069 0.140108 11 16 0 1.364741 0.344237 -0.789561 12 8 0 0.679995 -1.200017 -0.866636 13 8 0 2.745653 0.418131 -0.356806 14 6 0 -1.823452 2.040215 0.025184 15 6 0 -2.678523 -0.724535 -0.734820 16 1 0 -3.453046 0.004132 -0.937700 17 1 0 -2.946910 -1.724279 -1.051261 18 1 0 -1.508260 3.020095 0.355692 19 1 0 -2.832079 2.032331 -0.366718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6244888 0.9778032 0.8721016 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 350.9948219979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.010674 0.000213 -0.006044 Ang= -1.41 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) = -0.315358236539E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 0.005958261 -0.011146970 -0.001591180 2 6 -0.007873466 0.008814074 -0.001248870 3 1 0.000648629 -0.001500938 -0.001803236 4 1 -0.000738782 0.001037548 -0.001078999 5 6 -0.001314380 0.003107572 0.001730511 6 1 -0.000612549 0.000231122 0.000952507 7 6 0.004828810 -0.000525440 0.000522900 8 1 -0.000680241 -0.000480465 0.003138455 9 6 -0.006170770 0.010142694 -0.004962629 10 6 0.011352535 -0.015057712 0.006886252 11 16 -0.000388005 -0.003719226 0.006847290 12 8 0.000940821 0.000514507 -0.000457809 13 8 -0.001930197 0.000754766 -0.005620558 14 6 -0.003465208 0.000056449 -0.006619715 15 6 0.001408180 0.007959201 0.004547186 16 1 -0.001295250 -0.000431719 0.000102947 17 1 -0.002078828 -0.001431229 0.000386066 18 1 0.001113736 0.001679685 -0.000406437 19 1 0.000296705 -0.000003920 -0.001324680 ------------------------------------------------------------------- Cartesian Forces: Max 0.015057712 RMS 0.004560312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017874650 RMS 0.002881807 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.84D-03 DEPred=-3.27D-03 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D+00 1.1728D+00 Trust test= 5.62D-01 RLast= 3.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00246 0.00276 0.01092 0.01302 Eigenvalues --- 0.01726 0.01876 0.02156 0.02229 0.03018 Eigenvalues --- 0.04498 0.05055 0.06503 0.06640 0.08640 Eigenvalues --- 0.09122 0.09464 0.10270 0.13292 0.13361 Eigenvalues --- 0.15364 0.15575 0.15992 0.15999 0.16002 Eigenvalues --- 0.16030 0.16135 0.18945 0.21109 0.22091 Eigenvalues --- 0.24831 0.27868 0.33720 0.33908 0.34992 Eigenvalues --- 0.36731 0.36868 0.37100 0.37230 0.37239 Eigenvalues --- 0.37439 0.38324 0.39143 0.40327 0.44236 Eigenvalues --- 0.47231 0.53777 0.58660 0.69217 0.73159 Eigenvalues --- 1.14631 RFO step: Lambda=-3.89988785D-03 EMin= 2.39866065D-03 Quartic linear search produced a step of -0.26272. Iteration 1 RMS(Cart)= 0.05643981 RMS(Int)= 0.00356381 Iteration 2 RMS(Cart)= 0.00321895 RMS(Int)= 0.00196754 Iteration 3 RMS(Cart)= 0.00001041 RMS(Int)= 0.00196752 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00196752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51874 0.01456 0.00977 0.00642 0.01646 2.53521 R2 2.04407 0.00190 0.00093 0.00475 0.00568 2.04975 R3 2.81492 0.00307 -0.00058 0.00983 0.00927 2.82419 R4 2.03814 0.00121 0.00134 0.00140 0.00274 2.04088 R5 2.84158 0.00294 -0.00094 0.01321 0.01249 2.85406 R6 2.09348 0.00049 0.00199 0.00151 0.00350 2.09698 R7 2.90201 -0.00004 -0.00190 0.00253 0.00059 2.90260 R8 2.72894 0.00080 -0.00443 0.01569 0.01135 2.74029 R9 2.08765 -0.00015 0.00020 0.00201 0.00221 2.08986 R10 2.84617 -0.00048 -0.00319 0.00130 -0.00199 2.84418 R11 3.57838 -0.00225 0.00063 -0.00026 0.00023 3.57861 R12 2.76738 0.01787 0.01842 -0.01133 0.00690 2.77428 R13 2.51205 0.00779 -0.00004 0.03308 0.03304 2.54509 R14 2.53773 -0.00839 0.00587 -0.04137 -0.03550 2.50223 R15 3.19556 0.00204 0.00108 0.00442 0.00545 3.20101 R16 2.73825 0.00443 0.00100 0.01967 0.02067 2.75892 R17 2.04296 -0.00089 -0.00017 -0.00448 -0.00465 2.03830 R18 2.04490 -0.00127 -0.00118 -0.00211 -0.00329 2.04161 R19 2.04580 -0.00014 -0.00141 0.00132 -0.00009 2.04571 R20 2.04550 -0.00020 -0.00056 -0.00080 -0.00136 2.04414 A1 2.18218 0.00098 0.00193 -0.00303 -0.00139 2.18079 A2 2.03039 -0.00076 -0.00169 -0.00183 -0.00394 2.02645 A3 2.07056 -0.00021 -0.00110 0.00565 0.00426 2.07482 A4 2.19416 0.00095 -0.00046 0.00137 0.00044 2.19460 A5 2.00265 -0.00043 0.00079 -0.00306 -0.00259 2.00006 A6 2.08634 -0.00052 -0.00112 0.00092 -0.00066 2.08568 A7 2.00509 -0.00017 0.00522 -0.00641 -0.00106 2.00404 A8 1.88669 0.00258 0.00305 0.02693 0.02997 1.91667 A9 1.90156 -0.00189 -0.00514 -0.01932 -0.02449 1.87708 A10 2.00112 -0.00113 -0.00841 -0.00971 -0.01823 1.98290 A11 1.79231 0.00166 0.00161 0.01195 0.01344 1.80575 A12 1.86850 -0.00141 0.00351 -0.00643 -0.00266 1.86585 A13 1.97375 -0.00039 0.00144 0.00381 0.00556 1.97931 A14 1.90660 0.00234 0.00465 0.02899 0.03359 1.94019 A15 1.86980 -0.00210 -0.00362 -0.03442 -0.03816 1.83164 A16 2.02239 -0.00101 -0.00501 -0.01965 -0.02484 1.99755 A17 1.88389 0.00220 0.00210 0.01651 0.01866 1.90255 A18 1.79245 -0.00127 0.00020 0.00183 0.00251 1.79496 A19 1.96769 -0.00122 -0.00039 -0.00309 -0.00370 1.96400 A20 2.13229 -0.00205 -0.00529 -0.00782 -0.01303 2.11926 A21 2.18320 0.00328 0.00568 0.01089 0.01664 2.19984 A22 1.95548 -0.00012 -0.00328 0.00846 0.00493 1.96040 A23 2.15221 -0.00313 -0.00176 -0.01745 -0.01908 2.13313 A24 2.17545 0.00325 0.00493 0.00914 0.01420 2.18965 A25 1.68485 0.00339 0.00252 0.00518 0.00728 1.69212 A26 1.83946 0.00049 -0.00397 0.01479 0.01104 1.85050 A27 2.03318 -0.00308 0.00979 -0.05520 -0.04539 1.98778 A28 2.03514 0.00050 -0.00089 -0.00681 -0.00780 2.02735 A29 2.15441 -0.00005 0.00222 -0.00491 -0.00576 2.14865 A30 2.15744 -0.00029 -0.00051 0.00079 -0.00279 2.15465 A31 1.97042 0.00041 -0.00146 0.00950 0.00496 1.97538 A32 2.15588 0.00033 0.00030 0.00736 -0.00339 2.15249 A33 2.15431 0.00021 0.00068 0.00303 -0.00735 2.14696 A34 1.97087 -0.00035 -0.00044 0.00541 -0.00631 1.96456 D1 0.00141 0.00000 0.00084 0.00109 0.00190 0.00331 D2 -3.13068 0.00034 -0.02384 0.09798 0.07426 -3.05642 D3 -3.12887 -0.00051 0.02137 -0.08241 -0.06113 3.09318 D4 0.02223 -0.00017 -0.00331 0.01449 0.01123 0.03346 D5 -3.08911 -0.00050 0.00109 -0.03787 -0.03658 -3.12569 D6 0.91405 -0.00081 0.00271 -0.03916 -0.03658 0.87747 D7 -1.01565 0.00061 0.00215 -0.03781 -0.03531 -1.05096 D8 0.06304 -0.00098 0.02008 -0.11571 -0.09554 -0.03250 D9 -2.21699 -0.00130 0.02170 -0.11701 -0.09555 -2.31253 D10 2.13650 0.00012 0.02114 -0.11566 -0.09428 2.04222 D11 3.10151 0.00008 0.00814 0.00780 0.01583 3.11733 D12 -0.92236 0.00064 0.00352 0.01280 0.01631 -0.90605 D13 1.10239 -0.00063 0.00655 0.00951 0.01588 1.11827 D14 -0.03121 0.00040 -0.01486 0.09822 0.08329 0.05207 D15 2.22811 0.00096 -0.01948 0.10322 0.08377 2.31188 D16 -2.03033 -0.00032 -0.01646 0.09993 0.08334 -1.94699 D17 0.88339 -0.00054 -0.00094 -0.01909 -0.02013 0.86327 D18 -2.25645 -0.00067 -0.00268 -0.00559 -0.00843 -2.26488 D19 -3.13825 0.00055 0.00199 -0.01232 -0.01045 3.13448 D20 0.00509 0.00042 0.00025 0.00119 0.00124 0.00633 D21 -1.16279 0.00109 0.00164 -0.00692 -0.00535 -1.16814 D22 1.98056 0.00096 -0.00010 0.00658 0.00635 1.98690 D23 -1.04508 0.00002 -0.00521 0.00303 -0.00224 -1.04732 D24 3.10474 0.00022 -0.00965 0.01325 0.00357 3.10830 D25 0.99130 0.00132 -0.00244 0.02128 0.01890 1.01020 D26 -0.89145 0.00081 0.00117 0.02394 0.02532 -0.86613 D27 2.24006 0.00109 -0.00437 0.03874 0.03435 2.27441 D28 3.13823 0.00008 -0.00080 0.00886 0.00832 -3.13663 D29 -0.01345 0.00037 -0.00633 0.02365 0.01735 0.00390 D30 1.08920 -0.00125 -0.00099 -0.00259 -0.00346 1.08574 D31 -2.06248 -0.00096 -0.00652 0.01220 0.00557 -2.05691 D32 0.89767 0.00129 0.00033 0.03830 0.03849 0.93616 D33 -1.19354 0.00316 -0.01000 0.09147 0.08144 -1.11210 D34 3.02837 0.00086 0.00114 0.03241 0.03343 3.06181 D35 0.93716 0.00273 -0.00918 0.08559 0.07639 1.01355 D36 -1.10982 0.00006 -0.00353 0.01859 0.01497 -1.09485 D37 3.08216 0.00194 -0.01385 0.07176 0.05792 3.14008 D38 0.00744 -0.00017 -0.00187 0.00009 -0.00168 0.00576 D39 -3.12391 -0.00041 0.00389 -0.01475 -0.01083 -3.13474 D40 -3.13597 -0.00004 -0.00003 -0.01390 -0.01406 3.13316 D41 0.01587 -0.00029 0.00573 -0.02874 -0.02320 -0.00733 D42 -3.13432 -0.00107 0.01472 -0.13946 -0.12385 3.02502 D43 -0.06781 0.00224 0.03819 0.13897 0.17614 0.10833 D44 0.00925 -0.00121 0.01273 -0.12422 -0.11047 -0.10121 D45 3.07576 0.00210 0.03620 0.15421 0.18952 -3.01791 D46 -0.05370 0.00141 0.03304 0.08109 0.11403 0.06033 D47 3.13710 -0.00043 0.01966 -0.06374 -0.04392 3.09318 D48 3.07653 0.00171 0.02664 0.09772 0.12420 -3.08246 D49 -0.01586 -0.00014 0.01326 -0.04711 -0.03376 -0.04962 D50 0.07798 -0.00052 0.00312 -0.02260 -0.01949 0.05850 D51 2.01235 0.00105 0.00317 -0.01969 -0.01673 1.99562 Item Value Threshold Converged? Maximum Force 0.017875 0.000450 NO RMS Force 0.002882 0.000300 NO Maximum Displacement 0.201731 0.001800 NO RMS Displacement 0.055692 0.001200 NO Predicted change in Energy=-2.668611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029949 1.505372 -0.589552 2 6 0 1.287021 2.622276 -0.609562 3 1 0 1.783449 0.585737 -1.109208 4 1 0 0.353907 2.749878 -1.138136 5 6 0 1.906529 3.802125 0.101205 6 1 0 1.306211 4.734741 0.066238 7 6 0 3.319277 1.586505 0.161832 8 1 0 3.902605 0.647309 0.136088 9 6 0 2.325713 3.393174 1.521173 10 6 0 3.109976 2.152277 1.540726 11 16 0 4.305993 2.949425 -0.707088 12 8 0 3.119284 4.154368 -0.611490 13 8 0 4.551263 2.467332 -2.063148 14 6 0 3.593755 1.566356 2.625142 15 6 0 1.969816 4.122674 2.595901 16 1 0 2.157074 3.810268 3.615330 17 1 0 1.298124 4.968578 2.537807 18 1 0 4.210834 0.682321 2.591612 19 1 0 3.492826 1.977085 3.619287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341573 0.000000 3 H 1.084682 2.154897 0.000000 4 H 2.158438 1.079988 2.593826 0.000000 5 C 2.401552 1.510305 3.438808 2.248072 0.000000 6 H 3.373822 2.218012 4.338624 2.509398 1.109674 7 C 1.494499 2.407890 2.230661 3.440461 2.628403 8 H 2.183956 3.361215 2.458735 4.317140 3.733416 9 C 2.847180 2.492628 3.885184 3.372503 1.535989 10 C 2.474476 2.857937 3.351996 3.889646 2.498500 11 S 2.698050 3.038211 3.480223 3.980528 2.671677 12 O 2.864316 2.388408 3.842825 3.145990 1.450098 13 O 3.074716 3.576619 3.480115 4.307352 3.668885 14 C 3.575398 4.110876 4.264293 5.104861 3.770365 15 C 4.123227 3.604496 5.125670 4.294038 2.516001 16 H 4.796847 4.474151 5.732230 5.193388 3.523054 17 H 4.723318 3.925708 5.722373 4.396218 2.769079 18 H 3.943790 4.749697 4.426918 5.749931 4.609243 19 H 4.480720 4.813005 5.216943 5.751791 4.268959 6 7 8 9 10 6 H 0.000000 7 C 3.738042 0.000000 8 H 4.842854 1.105904 0.000000 9 C 2.226212 2.469621 3.456128 0.000000 10 C 3.478045 1.505076 2.205946 1.468085 0.000000 11 S 3.575482 1.893721 2.484633 3.013896 2.668065 12 O 2.020738 2.689227 3.670412 2.399463 2.939471 13 O 4.495086 2.691503 2.927436 4.319447 3.894160 14 C 4.671136 2.478637 2.671222 2.482729 1.324124 15 C 2.685924 3.765354 4.675951 1.346801 2.509148 16 H 3.764926 4.268780 5.015607 2.141939 2.821513 17 H 2.482619 4.600949 5.587928 2.138079 3.494070 18 H 5.588958 2.741579 2.475042 3.471058 2.115897 19 H 5.001011 3.483772 3.750853 2.787390 2.120774 11 12 13 14 15 11 S 0.000000 12 O 1.693902 0.000000 13 O 1.459956 2.646501 0.000000 14 C 3.677488 4.171177 4.869153 0.000000 15 C 4.212359 3.407292 5.577703 3.028663 0.000000 16 H 4.903285 4.348593 6.307198 2.842476 1.082543 17 H 4.863496 3.727953 6.165058 4.105200 1.081710 18 H 4.003778 4.848345 4.996894 1.078623 4.105875 19 H 4.508238 4.772795 5.800923 1.080375 2.823196 16 17 18 19 16 H 0.000000 17 H 1.800148 0.000000 18 H 3.879430 5.182545 0.000000 19 H 2.268217 3.864628 1.802239 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 0.535950 -0.058216 1.739065 2 6 0 0.137432 -1.302396 1.434080 3 1 0 1.026118 0.228234 2.663303 4 1 0 0.248748 -2.172661 2.063859 5 6 0 -0.415527 -1.460759 0.037592 6 1 0 -0.723887 -2.493359 -0.227039 7 6 0 0.332453 0.975851 0.679432 8 1 0 0.690686 1.980541 0.971475 9 6 0 -1.507143 -0.409536 -0.212544 10 6 0 -1.077705 0.945567 0.154272 11 16 0 1.345619 0.365576 -0.799500 12 8 0 0.660649 -1.180824 -0.893141 13 8 0 2.738763 0.369748 -0.362920 14 6 0 -1.816279 2.039721 0.051123 15 6 0 -2.714246 -0.753251 -0.701047 16 1 0 -3.539309 -0.058232 -0.791153 17 1 0 -3.018540 -1.780360 -0.851216 18 1 0 -1.444492 3.025493 0.282331 19 1 0 -2.814138 2.047841 -0.362907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6328700 0.9772620 0.8679156 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 350.7660584205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000470 -0.009517 -0.000806 Ang= -1.10 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) = -0.311178432538E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.002655652 -0.001703864 0.000090719 2 6 0.001507646 0.003517384 0.000521094 3 1 0.000264168 -0.000279105 0.001056008 4 1 -0.000288250 0.000238199 0.001172851 5 6 -0.000645318 0.001025108 0.000557623 6 1 0.000697158 -0.000583009 -0.000677268 7 6 0.001424766 -0.000225740 -0.005051765 8 1 -0.001109054 0.000199952 0.001016810 9 6 -0.011523034 0.018812263 0.008422340 10 6 -0.000901122 -0.000054495 -0.013498452 11 16 0.001351879 -0.004709437 -0.001954820 12 8 -0.001116002 -0.000082172 0.002338022 13 8 -0.002688138 0.002469972 0.003367185 14 6 0.012813288 -0.002312627 0.012692031 15 6 -0.009006879 -0.017571663 -0.011145793 16 1 0.005017681 0.002865791 -0.001099266 17 1 0.005182130 0.003306948 -0.000771751 18 1 -0.001721162 -0.003246026 0.001591560 19 1 -0.001915408 -0.001667479 0.001372872 ------------------------------------------------------------------- Cartesian Forces: Max 0.018812263 RMS 0.005623511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019372484 RMS 0.003115430 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 DE= 4.18D-04 DEPred=-2.67D-03 R=-1.57D-01 Trust test=-1.57D-01 RLast= 4.74D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54273. Iteration 1 RMS(Cart)= 0.02982734 RMS(Int)= 0.00100325 Iteration 2 RMS(Cart)= 0.00096550 RMS(Int)= 0.00049804 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00049804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53521 0.00333 -0.00893 0.00000 -0.00902 2.52618 R2 2.04975 -0.00033 -0.00308 0.00000 -0.00308 2.04667 R3 2.82419 -0.00204 -0.00503 0.00000 -0.00504 2.81915 R4 2.04088 -0.00030 -0.00149 0.00000 -0.00149 2.03939 R5 2.85406 -0.00233 -0.00678 0.00000 -0.00684 2.84723 R6 2.09698 -0.00085 -0.00190 0.00000 -0.00190 2.09508 R7 2.90260 -0.00391 -0.00032 0.00000 -0.00030 2.90230 R8 2.74029 -0.00182 -0.00616 0.00000 -0.00617 2.73411 R9 2.08986 -0.00078 -0.00120 0.00000 -0.00120 2.08866 R10 2.84418 0.00077 0.00108 0.00000 0.00111 2.84529 R11 3.57861 -0.00230 -0.00013 0.00000 -0.00010 3.57852 R12 2.77428 0.01022 -0.00374 0.00000 -0.00369 2.77059 R13 2.54509 -0.01688 -0.01793 0.00000 -0.01793 2.52715 R14 2.50223 0.01937 0.01927 0.00000 0.01927 2.52150 R15 3.20101 0.00155 -0.00296 0.00000 -0.00294 3.19807 R16 2.75892 -0.00439 -0.01122 0.00000 -0.01122 2.74770 R17 2.03830 0.00163 0.00253 0.00000 0.00253 2.04083 R18 2.04161 0.00081 0.00179 0.00000 0.00179 2.04340 R19 2.04571 -0.00099 0.00005 0.00000 0.00005 2.04576 R20 2.04414 -0.00059 0.00074 0.00000 0.00074 2.04487 A1 2.18079 0.00048 0.00076 0.00000 0.00091 2.18170 A2 2.02645 0.00041 0.00214 0.00000 0.00224 2.02870 A3 2.07482 -0.00090 -0.00231 0.00000 -0.00216 2.07266 A4 2.19460 -0.00008 -0.00024 0.00000 -0.00001 2.19459 A5 2.00006 0.00124 0.00140 0.00000 0.00151 2.00157 A6 2.08568 -0.00115 0.00036 0.00000 0.00058 2.08626 A7 2.00404 0.00056 0.00057 0.00000 0.00054 2.00458 A8 1.91667 -0.00042 -0.01627 0.00000 -0.01628 1.90039 A9 1.87708 -0.00048 0.01329 0.00000 0.01329 1.89037 A10 1.98290 -0.00001 0.00989 0.00000 0.00992 1.99282 A11 1.80575 0.00044 -0.00730 0.00000 -0.00727 1.79848 A12 1.86585 -0.00012 0.00144 0.00000 0.00137 1.86722 A13 1.97931 0.00016 -0.00302 0.00000 -0.00309 1.97622 A14 1.94019 -0.00026 -0.01823 0.00000 -0.01823 1.92196 A15 1.83164 -0.00048 0.02071 0.00000 0.02074 1.85238 A16 1.99755 -0.00019 0.01348 0.00000 0.01353 2.01109 A17 1.90255 0.00114 -0.01013 0.00000 -0.01013 1.89242 A18 1.79496 -0.00039 -0.00136 0.00000 -0.00148 1.79348 A19 1.96400 0.00062 0.00201 0.00000 0.00206 1.96606 A20 2.11926 0.00016 0.00707 0.00000 0.00705 2.12631 A21 2.19984 -0.00077 -0.00903 0.00000 -0.00905 2.19079 A22 1.96040 -0.00187 -0.00267 0.00000 -0.00260 1.95780 A23 2.13313 0.00154 0.01035 0.00000 0.01032 2.14345 A24 2.18965 0.00033 -0.00771 0.00000 -0.00774 2.18192 A25 1.69212 0.00120 -0.00395 0.00000 -0.00384 1.68828 A26 1.85050 -0.00003 -0.00599 0.00000 -0.00603 1.84447 A27 1.98778 -0.00203 0.02464 0.00000 0.02462 2.01241 A28 2.02735 0.00051 0.00423 0.00000 0.00427 2.03161 A29 2.14865 0.00155 0.00312 0.00000 0.00391 2.15256 A30 2.15465 0.00033 0.00151 0.00000 0.00229 2.15695 A31 1.97538 -0.00143 -0.00269 0.00000 -0.00191 1.97347 A32 2.15249 0.00030 0.00184 0.00000 0.00466 2.15715 A33 2.14696 0.00087 0.00399 0.00000 0.00681 2.15377 A34 1.96456 0.00057 0.00343 0.00000 0.00625 1.97081 D1 0.00331 -0.00005 -0.00103 0.00000 -0.00101 0.00230 D2 -3.05642 -0.00007 -0.04030 0.00000 -0.04031 -3.09673 D3 3.09318 -0.00032 0.03318 0.00000 0.03319 3.12638 D4 0.03346 -0.00035 -0.00609 0.00000 -0.00611 0.02735 D5 -3.12569 0.00016 0.01985 0.00000 0.01979 -3.10590 D6 0.87747 0.00052 0.01985 0.00000 0.01988 0.89735 D7 -1.05096 0.00133 0.01917 0.00000 0.01908 -1.03189 D8 -0.03250 -0.00006 0.05185 0.00000 0.05183 0.01933 D9 -2.31253 0.00030 0.05186 0.00000 0.05193 -2.26061 D10 2.04222 0.00111 0.05117 0.00000 0.05112 2.09334 D11 3.11733 -0.00054 -0.00859 0.00000 -0.00856 3.10878 D12 -0.90605 -0.00046 -0.00885 0.00000 -0.00884 -0.91490 D13 1.11827 -0.00109 -0.00862 0.00000 -0.00858 1.10969 D14 0.05207 -0.00061 -0.04520 0.00000 -0.04518 0.00689 D15 2.31188 -0.00053 -0.04546 0.00000 -0.04547 2.26641 D16 -1.94699 -0.00115 -0.04523 0.00000 -0.04520 -1.99219 D17 0.86327 0.00020 0.01092 0.00000 0.01094 0.87420 D18 -2.26488 -0.00068 0.00458 0.00000 0.00460 -2.26028 D19 3.13448 0.00059 0.00567 0.00000 0.00571 3.14019 D20 0.00633 -0.00028 -0.00067 0.00000 -0.00063 0.00570 D21 -1.16814 0.00104 0.00290 0.00000 0.00293 -1.16521 D22 1.98690 0.00017 -0.00344 0.00000 -0.00341 1.98349 D23 -1.04732 0.00168 0.00121 0.00000 0.00122 -1.04609 D24 3.10830 0.00103 -0.00194 0.00000 -0.00193 3.10637 D25 1.01020 0.00088 -0.01026 0.00000 -0.01028 0.99993 D26 -0.86613 0.00082 -0.01374 0.00000 -0.01378 -0.87991 D27 2.27441 0.00034 -0.01864 0.00000 -0.01864 2.25577 D28 -3.13663 0.00099 -0.00452 0.00000 -0.00458 -3.14121 D29 0.00390 0.00051 -0.00942 0.00000 -0.00944 -0.00554 D30 1.08574 -0.00004 0.00188 0.00000 0.00185 1.08759 D31 -2.05691 -0.00052 -0.00302 0.00000 -0.00301 -2.05992 D32 0.93616 -0.00074 -0.02089 0.00000 -0.02086 0.91530 D33 -1.11210 0.00100 -0.04420 0.00000 -0.04420 -1.15630 D34 3.06181 -0.00022 -0.01814 0.00000 -0.01811 3.04369 D35 1.01355 0.00152 -0.04146 0.00000 -0.04146 0.97209 D36 -1.09485 -0.00011 -0.00812 0.00000 -0.00809 -1.10294 D37 3.14008 0.00163 -0.03143 0.00000 -0.03144 3.10864 D38 0.00576 -0.00084 0.00091 0.00000 0.00089 0.00665 D39 -3.13474 -0.00034 0.00588 0.00000 0.00586 -3.12888 D40 3.13316 0.00009 0.00763 0.00000 0.00765 3.14082 D41 -0.00733 0.00059 0.01259 0.00000 0.01263 0.00529 D42 3.02502 0.00541 0.06722 0.00000 0.06717 3.09219 D43 0.10833 -0.00473 -0.09559 0.00000 -0.09551 0.01281 D44 -0.10121 0.00440 0.05995 0.00000 0.05987 -0.04134 D45 -3.01791 -0.00574 -0.10286 0.00000 -0.10281 -3.12072 D46 0.06033 -0.00265 -0.06189 0.00000 -0.06190 -0.00157 D47 3.09318 0.00258 0.02384 0.00000 0.02382 3.11699 D48 -3.08246 -0.00320 -0.06741 0.00000 -0.06739 3.13334 D49 -0.04962 0.00203 0.01832 0.00000 0.01833 -0.03129 D50 0.05850 -0.00035 0.01058 0.00000 0.01058 0.06907 D51 1.99562 -0.00036 0.00908 0.00000 0.00911 2.00473 Item Value Threshold Converged? Maximum Force 0.019372 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 0.106822 0.001800 NO RMS Displacement 0.030077 0.001200 NO Predicted change in Energy=-1.021965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032629 1.506369 -0.584278 2 6 0 1.283381 2.613290 -0.603916 3 1 0 1.772333 0.571391 -1.064965 4 1 0 0.328330 2.719414 -1.095127 5 6 0 1.897310 3.800984 0.090764 6 1 0 1.293003 4.729496 0.048008 7 6 0 3.330810 1.601563 0.144572 8 1 0 3.925470 0.671002 0.099213 9 6 0 2.313926 3.386320 1.509656 10 6 0 3.109135 2.154701 1.527294 11 16 0 4.311517 2.980673 -0.705285 12 8 0 3.106472 4.165491 -0.615196 13 8 0 4.601589 2.489753 -2.042831 14 6 0 3.586659 1.567361 2.626118 15 6 0 1.959331 4.097743 2.585083 16 1 0 2.199145 3.808527 3.600366 17 1 0 1.354652 4.993664 2.533797 18 1 0 4.164099 0.654918 2.608082 19 1 0 3.453815 1.965138 3.622802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336799 0.000000 3 H 1.083050 2.149649 0.000000 4 H 2.153388 1.079201 2.588447 0.000000 5 C 2.395674 1.506687 3.432434 2.244511 0.000000 6 H 3.366806 2.214368 4.331086 2.505550 1.108670 7 C 1.491829 2.403287 2.225552 3.435306 2.625885 8 H 2.178954 3.353730 2.449741 4.308347 3.729651 9 C 2.828056 2.475234 3.853027 3.342491 1.535829 10 C 2.457221 2.843543 3.318693 3.863789 2.498477 11 S 2.716899 3.052024 3.518730 4.010737 2.671142 12 O 2.867930 2.394393 3.860022 3.168525 1.446830 13 O 3.113515 3.618873 3.555422 4.383107 3.685740 14 C 3.567263 4.102703 4.231764 5.078543 3.777697 15 C 4.094562 3.581930 5.078679 4.254868 2.512676 16 H 4.779006 4.465781 5.694430 5.170470 3.522565 17 H 4.726867 3.939100 5.716822 4.403935 2.772251 18 H 3.931830 4.738215 4.383925 5.717431 4.623089 19 H 4.464276 4.795417 5.171564 5.709329 4.274147 6 7 8 9 10 6 H 0.000000 7 C 3.734427 0.000000 8 H 4.837755 1.105270 0.000000 9 C 2.232223 2.466346 3.458233 0.000000 10 C 3.480832 1.505664 2.215216 1.466135 0.000000 11 S 3.568929 1.893670 2.476051 3.010130 2.666901 12 O 2.011619 2.683524 3.659589 2.397964 2.938289 13 O 4.509411 2.681136 2.890215 4.319421 3.884002 14 C 4.680449 2.494935 2.702499 2.484944 1.334321 15 C 2.698121 3.750728 4.667741 1.337312 2.493266 16 H 3.780016 4.253689 5.008226 2.136001 2.803720 17 H 2.500547 4.595645 5.587639 2.133689 3.485824 18 H 5.603512 2.767560 2.520243 3.477101 2.128473 19 H 5.008985 3.499343 3.783243 2.790070 2.132109 11 12 13 14 15 11 S 0.000000 12 O 1.692348 0.000000 13 O 1.454020 2.661130 0.000000 14 C 3.690679 4.181743 4.866207 0.000000 15 C 4.196087 3.400339 5.566394 3.008773 0.000000 16 H 4.866835 4.326849 6.273481 2.810192 1.082569 17 H 4.825643 3.697418 6.144729 4.090224 1.082101 18 H 4.050835 4.881824 5.018865 1.079960 4.088346 19 H 4.527615 4.787778 5.804481 1.081320 2.803274 16 17 18 19 16 H 0.000000 17 H 1.804242 0.000000 18 H 3.845896 5.169451 0.000000 19 H 2.229973 3.842445 1.803007 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 0.499854 -0.059560 1.750569 2 6 0 0.103626 -1.299119 1.444745 3 1 0 0.934563 0.237993 2.696871 4 1 0 0.162355 -2.158217 2.095265 5 6 0 -0.413126 -1.465696 0.039282 6 1 0 -0.711945 -2.499369 -0.227879 7 6 0 0.338814 0.967186 0.680329 8 1 0 0.714406 1.964615 0.973056 9 6 0 -1.498418 -0.410299 -0.219657 10 6 0 -1.068931 0.942780 0.146772 11 16 0 1.355778 0.353798 -0.794637 12 8 0 0.670761 -1.191412 -0.879018 13 8 0 2.742783 0.395818 -0.360327 14 6 0 -1.819823 2.040327 0.037402 15 6 0 -2.695288 -0.737185 -0.718709 16 1 0 -3.495736 -0.024425 -0.871057 17 1 0 -2.983013 -1.751979 -0.960267 18 1 0 -1.477895 3.024162 0.322824 19 1 0 -2.823780 2.040619 -0.364251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6280204 0.9774698 0.8701353 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 350.8726357601 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 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000198 -0.004489 -0.000295 Ang= -0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000272 0.005029 0.000511 Ang= 0.58 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) = -0.325569591701E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 0.004425561 -0.006849307 -0.000834319 2 6 -0.003569910 0.006421284 -0.000456587 3 1 0.000507944 -0.000888842 -0.000502237 4 1 -0.000476934 0.000678425 -0.000045150 5 6 -0.000983410 0.002108137 0.001259404 6 1 0.000005177 -0.000148076 0.000215430 7 6 0.003233062 -0.000348974 -0.001964420 8 1 -0.000884948 -0.000139082 0.002191782 9 6 -0.008683498 0.014280581 0.001652724 10 6 0.005954465 -0.008342238 -0.002124132 11 16 0.000517839 -0.004252730 0.002826938 12 8 -0.000006568 0.000220676 0.000790228 13 8 -0.002433612 0.001605042 -0.001492473 14 6 0.003826585 -0.000947266 0.002018356 15 6 -0.003438717 -0.003604832 -0.002822767 16 1 0.001584254 0.001036970 -0.000770625 17 1 0.001468013 0.000402444 -0.000215050 18 1 -0.000297450 -0.000461940 0.000469274 19 1 -0.000747855 -0.000770272 -0.000196375 ------------------------------------------------------------------- Cartesian Forces: Max 0.014280581 RMS 0.003352160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014265735 RMS 0.001975650 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00241 0.00419 0.01282 0.01478 Eigenvalues --- 0.01865 0.02156 0.02171 0.02643 0.03018 Eigenvalues --- 0.04289 0.05205 0.06445 0.06646 0.08400 Eigenvalues --- 0.09087 0.09416 0.10135 0.13127 0.13373 Eigenvalues --- 0.15261 0.15573 0.15973 0.16000 0.16009 Eigenvalues --- 0.16043 0.16150 0.18948 0.21114 0.22241 Eigenvalues --- 0.24808 0.25752 0.33716 0.33889 0.35362 Eigenvalues --- 0.36610 0.37050 0.37127 0.37228 0.37271 Eigenvalues --- 0.37377 0.38913 0.40332 0.42782 0.44580 Eigenvalues --- 0.47130 0.53754 0.59693 0.69631 0.74877 Eigenvalues --- 1.14450 RFO step: Lambda=-4.20047685D-03 EMin= 2.40305913D-03 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.06534617 RMS(Int)= 0.00581950 Iteration 2 RMS(Cart)= 0.00588746 RMS(Int)= 0.00248353 Iteration 3 RMS(Cart)= 0.00008357 RMS(Int)= 0.00248222 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00248222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52618 0.00938 0.00000 0.02666 0.02702 2.55320 R2 2.04667 0.00087 0.00000 0.00579 0.00580 2.05246 R3 2.81915 0.00070 0.00000 0.00284 0.00283 2.82198 R4 2.03939 0.00051 0.00000 0.00209 0.00209 2.04149 R5 2.84723 0.00050 0.00000 0.00821 0.00853 2.85576 R6 2.09508 -0.00014 0.00000 -0.00152 -0.00152 2.09356 R7 2.90230 -0.00186 0.00000 -0.00876 -0.00877 2.89352 R8 2.73411 -0.00041 0.00000 0.01002 0.01008 2.74420 R9 2.08866 -0.00045 0.00000 -0.00090 -0.00090 2.08776 R10 2.84529 0.00002 0.00000 -0.00598 -0.00611 2.83919 R11 3.57852 -0.00232 0.00000 -0.00969 -0.00986 3.56866 R12 2.77059 0.01427 0.00000 0.09001 0.08983 2.86042 R13 2.52715 -0.00411 0.00001 0.01896 0.01897 2.54612 R14 2.52150 0.00384 -0.00001 -0.05111 -0.05112 2.47038 R15 3.19807 0.00179 0.00000 0.00250 0.00235 3.20042 R16 2.74770 0.00035 0.00000 0.01710 0.01711 2.76481 R17 2.04083 0.00022 0.00000 -0.00435 -0.00436 2.03647 R18 2.04340 -0.00037 0.00000 -0.00422 -0.00422 2.03918 R19 2.04576 -0.00065 0.00000 -0.00071 -0.00071 2.04505 R20 2.04487 -0.00048 0.00000 -0.00135 -0.00135 2.04352 A1 2.18170 0.00076 0.00000 -0.00178 -0.00301 2.17869 A2 2.02870 -0.00023 0.00000 0.00348 0.00288 2.03157 A3 2.07266 -0.00054 0.00000 -0.00296 -0.00420 2.06847 A4 2.19459 0.00049 0.00000 0.00030 -0.00119 2.19339 A5 2.00157 0.00032 0.00000 0.00690 0.00655 2.00812 A6 2.08626 -0.00082 0.00000 -0.01037 -0.01179 2.07447 A7 2.00458 0.00018 0.00000 0.00211 0.00215 2.00673 A8 1.90039 0.00119 0.00001 0.03014 0.03013 1.93052 A9 1.89037 -0.00125 -0.00001 -0.03222 -0.03209 1.85828 A10 1.99282 -0.00062 0.00000 -0.01873 -0.01883 1.97399 A11 1.79848 0.00109 0.00000 0.02161 0.02155 1.82003 A12 1.86722 -0.00078 0.00000 -0.00675 -0.00638 1.86084 A13 1.97622 -0.00013 0.00000 0.00980 0.01025 1.98648 A14 1.92196 0.00115 0.00001 0.03559 0.03553 1.95749 A15 1.85238 -0.00138 -0.00001 -0.05132 -0.05109 1.80128 A16 2.01109 -0.00065 -0.00001 -0.03274 -0.03290 1.97818 A17 1.89242 0.00171 0.00000 0.03492 0.03506 1.92748 A18 1.79348 -0.00083 0.00000 0.00023 0.00062 1.79410 A19 1.96606 -0.00037 0.00000 -0.01071 -0.01099 1.95507 A20 2.12631 -0.00101 0.00000 -0.00592 -0.00579 2.12053 A21 2.19079 0.00138 0.00000 0.01662 0.01676 2.20755 A22 1.95780 -0.00093 0.00000 0.00097 0.00056 1.95836 A23 2.14345 -0.00101 0.00000 -0.01416 -0.01397 2.12949 A24 2.18192 0.00193 0.00000 0.01322 0.01342 2.19534 A25 1.68828 0.00238 0.00000 0.01956 0.01902 1.70730 A26 1.84447 0.00028 0.00000 0.01299 0.01354 1.85801 A27 2.01241 -0.00261 -0.00001 -0.07707 -0.07699 1.93542 A28 2.03161 0.00048 0.00000 -0.00187 -0.00216 2.02946 A29 2.15256 0.00050 0.00000 -0.00211 -0.00550 2.14706 A30 2.15695 -0.00010 0.00000 -0.00494 -0.00833 2.14861 A31 1.97347 -0.00038 0.00000 0.00990 0.00649 1.97996 A32 2.15715 -0.00010 0.00000 0.00385 -0.01005 2.14710 A33 2.15377 0.00001 0.00000 0.00385 -0.01006 2.14371 A34 1.97081 0.00022 0.00000 0.00806 -0.00627 1.96453 D1 0.00230 -0.00003 0.00000 0.00304 0.00288 0.00518 D2 -3.09673 0.00016 0.00002 0.09113 0.09124 -3.00549 D3 3.12638 -0.00043 -0.00001 -0.08256 -0.08276 3.04362 D4 0.02735 -0.00024 0.00000 0.00553 0.00561 0.03295 D5 -3.10590 -0.00020 -0.00001 -0.04159 -0.04149 3.13580 D6 0.89735 -0.00020 -0.00001 -0.03601 -0.03646 0.86089 D7 -1.03189 0.00093 -0.00001 -0.02651 -0.02616 -1.05805 D8 0.01933 -0.00056 -0.00002 -0.12156 -0.12146 -0.10213 D9 -2.26061 -0.00056 -0.00002 -0.11598 -0.11644 -2.37704 D10 2.09334 0.00057 -0.00002 -0.10649 -0.10614 1.98720 D11 3.10878 -0.00021 0.00000 0.01464 0.01465 3.12343 D12 -0.91490 0.00013 0.00000 0.01717 0.01735 -0.89754 D13 1.10969 -0.00083 0.00000 0.00783 0.00785 1.11755 D14 0.00689 -0.00007 0.00002 0.09656 0.09634 0.10323 D15 2.26641 0.00027 0.00002 0.09909 0.09904 2.36544 D16 -1.99219 -0.00069 0.00002 0.08976 0.08954 -1.90265 D17 0.87420 -0.00020 0.00000 -0.01920 -0.01917 0.85503 D18 -2.26028 -0.00068 0.00000 -0.01724 -0.01717 -2.27746 D19 3.14019 0.00057 0.00000 -0.00545 -0.00561 3.13458 D20 0.00570 0.00009 0.00000 -0.00349 -0.00361 0.00209 D21 -1.16521 0.00107 0.00000 0.00678 0.00675 -1.15846 D22 1.98349 0.00059 0.00000 0.00875 0.00874 1.99224 D23 -1.04609 0.00075 0.00000 0.02178 0.02136 -1.02473 D24 3.10637 0.00057 0.00000 0.02325 0.02313 3.12950 D25 0.99993 0.00109 0.00000 0.03698 0.03693 1.03686 D26 -0.87991 0.00082 0.00001 0.04169 0.04170 -0.83821 D27 2.25577 0.00074 0.00001 0.04781 0.04777 2.30354 D28 -3.14121 0.00051 0.00000 0.02371 0.02385 -3.11737 D29 -0.00554 0.00043 0.00000 0.02984 0.02992 0.02438 D30 1.08759 -0.00070 0.00000 -0.00237 -0.00233 1.08526 D31 -2.05992 -0.00077 0.00000 0.00375 0.00374 -2.05617 D32 0.91530 0.00038 0.00001 0.04150 0.04162 0.95691 D33 -1.15630 0.00220 0.00002 0.11331 0.11350 -1.04281 D34 3.04369 0.00038 0.00001 0.04289 0.04271 3.08640 D35 0.97209 0.00219 0.00002 0.11470 0.11459 1.08668 D36 -1.10294 0.00000 0.00000 0.02185 0.02171 -1.08124 D37 3.10864 0.00181 0.00001 0.09366 0.09358 -3.08096 D38 0.00665 -0.00047 0.00000 -0.01477 -0.01466 -0.00801 D39 -3.12888 -0.00039 0.00000 -0.02094 -0.02089 3.13341 D40 3.14082 0.00001 0.00000 -0.01693 -0.01689 3.12392 D41 0.00529 0.00010 0.00000 -0.02310 -0.02313 -0.01783 D42 3.09219 0.00191 -0.00003 0.22287 0.22134 -2.96965 D43 0.01281 -0.00097 0.00004 -0.11254 -0.11108 -0.09826 D44 -0.04134 0.00137 -0.00002 0.22522 0.22378 0.18243 D45 -3.12072 -0.00151 0.00004 -0.11018 -0.10864 3.05383 D46 -0.00157 -0.00041 0.00002 -0.02633 -0.02612 -0.02769 D47 3.11699 0.00092 -0.00001 0.13755 0.13736 -3.02884 D48 3.13334 -0.00051 0.00003 -0.01947 -0.01926 3.11408 D49 -0.03129 0.00082 -0.00001 0.14441 0.14422 0.11294 D50 0.06907 -0.00044 0.00000 -0.03521 -0.03546 0.03361 D51 2.00473 0.00039 0.00000 -0.03317 -0.03367 1.97106 Item Value Threshold Converged? Maximum Force 0.014266 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.275049 0.001800 NO RMS Displacement 0.066986 0.001200 NO Predicted change in Energy=-2.819996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060145 1.488099 -0.597609 2 6 0 1.296153 2.602256 -0.618476 3 1 0 1.860026 0.587882 -1.171380 4 1 0 0.395172 2.737519 -1.198997 5 6 0 1.873798 3.788292 0.118663 6 1 0 1.254761 4.706473 0.085467 7 6 0 3.332958 1.570221 0.179068 8 1 0 3.920813 0.634832 0.172376 9 6 0 2.284827 3.391880 1.539383 10 6 0 3.120770 2.130102 1.557043 11 16 0 4.281542 2.951403 -0.692013 12 8 0 3.093452 4.153128 -0.579995 13 8 0 4.459332 2.521196 -2.079057 14 6 0 3.620363 1.558994 2.621560 15 6 0 1.905459 4.116576 2.610012 16 1 0 2.303442 3.954076 3.603164 17 1 0 1.373369 5.054113 2.524575 18 1 0 4.190237 0.645079 2.584916 19 1 0 3.396985 1.885677 3.625457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351097 0.000000 3 H 1.086117 2.163644 0.000000 4 H 2.166761 1.080309 2.601441 0.000000 5 C 2.416331 1.511201 3.450655 2.242027 0.000000 6 H 3.387207 2.219230 4.348425 2.503102 1.107866 7 C 1.493327 2.418625 2.226708 3.448512 2.655680 8 H 2.187014 3.374173 2.460636 4.328060 3.759982 9 C 2.870819 2.501468 3.923149 3.390828 1.531187 10 C 2.485883 2.878374 3.378196 3.923467 2.524573 11 S 2.661725 3.006636 3.417567 3.925131 2.674848 12 O 2.858394 2.374231 3.818646 3.109313 1.452166 13 O 3.003012 3.485050 3.364219 4.163976 3.622222 14 C 3.578038 4.121672 4.292812 5.136870 3.779517 15 C 4.149898 3.617673 5.172299 4.323346 2.513085 16 H 4.877164 4.545800 5.858682 5.308696 3.514802 17 H 4.789170 3.987021 5.817571 4.493157 2.764263 18 H 3.921281 4.740041 4.420737 5.753158 4.618234 19 H 4.447415 4.789359 5.201554 5.745596 4.270557 6 7 8 9 10 6 H 0.000000 7 C 3.763475 0.000000 8 H 4.867612 1.104794 0.000000 9 C 2.214287 2.503493 3.485178 0.000000 10 C 3.505027 1.502433 2.189338 1.513670 0.000000 11 S 3.584153 1.888453 2.498758 3.026552 2.660860 12 O 2.032195 2.702767 3.691747 2.392726 2.942841 13 O 4.441833 2.696702 2.986189 4.310414 3.894345 14 C 4.683424 2.459368 2.634928 2.512813 1.307270 15 C 2.672960 3.798837 4.703856 1.347350 2.555740 16 H 3.747002 4.297337 5.040196 2.139066 2.860336 17 H 2.466610 4.634533 5.617148 2.136441 3.541098 18 H 5.599928 2.716417 2.427559 3.502662 2.098947 19 H 5.007749 3.461389 3.709822 2.803078 2.101042 11 12 13 14 15 11 S 0.000000 12 O 1.693591 0.000000 13 O 1.463072 2.603079 0.000000 14 C 3.654548 4.154169 4.870883 0.000000 15 C 4.231639 3.404234 5.572690 3.079327 0.000000 16 H 4.833920 4.261756 6.244089 2.904178 1.082196 17 H 4.819263 3.661805 6.093625 4.156230 1.081386 18 H 4.008208 4.850362 5.034369 1.077655 4.155976 19 H 4.534177 4.787411 5.837290 1.079088 2.869267 16 17 18 19 16 H 0.000000 17 H 1.799576 0.000000 18 H 3.942878 5.232397 0.000000 19 H 2.339789 3.917392 1.803069 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 0.591883 0.030383 1.714784 2 6 0 0.201068 -1.238487 1.464394 3 1 0 1.154184 0.345193 2.589063 4 1 0 0.391831 -2.092941 2.097311 5 6 0 -0.407612 -1.463183 0.099568 6 1 0 -0.711048 -2.507645 -0.111126 7 6 0 0.330417 1.030594 0.637176 8 1 0 0.661302 2.054212 0.888754 9 6 0 -1.522636 -0.448213 -0.167064 10 6 0 -1.085226 0.968452 0.137778 11 16 0 1.319385 0.358470 -0.824483 12 8 0 0.640549 -1.192500 -0.868354 13 8 0 2.715605 0.304797 -0.390585 14 6 0 -1.818466 2.041660 -0.001996 15 6 0 -2.734956 -0.834506 -0.610245 16 1 0 -3.487411 -0.136421 -0.953224 17 1 0 -2.960640 -1.855812 -0.884830 18 1 0 -1.469018 3.028825 0.252431 19 1 0 -2.865423 2.010497 -0.261497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6313743 0.9830469 0.8674166 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 350.7501852142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.017461 -0.013184 -0.004033 Ang= 2.55 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) = -0.287291234389E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.003822400 0.007490634 -0.000659922 2 6 0.008026177 -0.004478829 0.000116377 3 1 -0.001059889 0.000123514 0.002557928 4 1 -0.000813922 -0.001165733 0.002140709 5 6 -0.000862770 -0.005163045 0.000281447 6 1 0.000747358 0.000187185 -0.001905399 7 6 -0.000582993 0.003998837 -0.005532851 8 1 -0.000393390 -0.000052108 -0.000928843 9 6 -0.001830702 -0.005588811 0.010705477 10 6 -0.024442837 0.032958128 -0.031419000 11 16 0.003484300 -0.003525893 -0.006406391 12 8 -0.002228156 0.001591313 0.005023792 13 8 -0.000770972 0.001502886 0.005340850 14 6 0.004662534 -0.017944288 0.031278285 15 6 0.023151629 -0.002570831 -0.017074585 16 1 -0.006267426 -0.004741336 0.000805898 17 1 -0.004932396 -0.003228446 0.000458138 18 1 0.003758634 -0.001423738 0.002152773 19 1 0.004177220 0.002030561 0.003065315 ------------------------------------------------------------------- Cartesian Forces: Max 0.032958128 RMS 0.009827202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042108100 RMS 0.005518205 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 15 14 DE= 3.83D-03 DEPred=-2.82D-03 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.75D-01 DXMaxT set to 7.50D-01 ITU= -1 0 -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73910. Iteration 1 RMS(Cart)= 0.04947706 RMS(Int)= 0.00255788 Iteration 2 RMS(Cart)= 0.00268555 RMS(Int)= 0.00047500 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00047498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55320 -0.01029 -0.01997 0.00000 -0.02004 2.53316 R2 2.05246 -0.00126 -0.00428 0.00000 -0.00428 2.04818 R3 2.82198 -0.00210 -0.00209 0.00000 -0.00209 2.81989 R4 2.04149 -0.00062 -0.00155 0.00000 -0.00155 2.03994 R5 2.85576 -0.00351 -0.00630 0.00000 -0.00637 2.84939 R6 2.09356 -0.00021 0.00112 0.00000 0.00112 2.09469 R7 2.89352 -0.00346 0.00648 0.00000 0.00648 2.90001 R8 2.74420 -0.00246 -0.00745 0.00000 -0.00746 2.73673 R9 2.08776 -0.00016 0.00066 0.00000 0.00066 2.08842 R10 2.83919 0.00310 0.00451 0.00000 0.00454 2.84372 R11 3.56866 -0.00070 0.00729 0.00000 0.00732 3.57598 R12 2.86042 -0.01947 -0.06639 0.00000 -0.06636 2.79406 R13 2.54612 -0.02160 -0.01402 0.00000 -0.01402 2.53210 R14 2.47038 0.04211 0.03778 0.00000 0.03778 2.50816 R15 3.20042 0.00073 -0.00174 0.00000 -0.00171 3.19872 R16 2.76481 -0.00560 -0.01264 0.00000 -0.01264 2.75216 R17 2.03647 0.00312 0.00322 0.00000 0.00322 2.03969 R18 2.03918 0.00260 0.00312 0.00000 0.00312 2.04230 R19 2.04505 -0.00085 0.00052 0.00000 0.00052 2.04557 R20 2.04352 -0.00041 0.00100 0.00000 0.00100 2.04452 A1 2.17869 -0.00001 0.00222 0.00000 0.00246 2.18115 A2 2.03157 -0.00006 -0.00213 0.00000 -0.00201 2.02956 A3 2.06847 0.00017 0.00310 0.00000 0.00334 2.07181 A4 2.19339 -0.00055 0.00088 0.00000 0.00117 2.19456 A5 2.00812 0.00029 -0.00484 0.00000 -0.00477 2.00335 A6 2.07447 0.00042 0.00872 0.00000 0.00899 2.08346 A7 2.00673 -0.00017 -0.00159 0.00000 -0.00160 2.00513 A8 1.93052 -0.00191 -0.02227 0.00000 -0.02226 1.90825 A9 1.85828 0.00277 0.02372 0.00000 0.02369 1.88197 A10 1.97399 0.00154 0.01392 0.00000 0.01393 1.98793 A11 1.82003 -0.00142 -0.01593 0.00000 -0.01592 1.80412 A12 1.86084 -0.00069 0.00472 0.00000 0.00465 1.86548 A13 1.98648 -0.00035 -0.00758 0.00000 -0.00766 1.97881 A14 1.95749 -0.00252 -0.02626 0.00000 -0.02625 1.93125 A15 1.80128 0.00299 0.03776 0.00000 0.03772 1.83900 A16 1.97818 0.00130 0.02432 0.00000 0.02435 2.00253 A17 1.92748 -0.00137 -0.02591 0.00000 -0.02594 1.90154 A18 1.79410 0.00015 -0.00046 0.00000 -0.00053 1.79356 A19 1.95507 0.00339 0.00813 0.00000 0.00818 1.96325 A20 2.12053 0.00244 0.00428 0.00000 0.00425 2.12478 A21 2.20755 -0.00584 -0.01239 0.00000 -0.01242 2.19513 A22 1.95836 -0.00059 -0.00041 0.00000 -0.00033 1.95802 A23 2.12949 0.00519 0.01032 0.00000 0.01028 2.13977 A24 2.19534 -0.00460 -0.00992 0.00000 -0.00996 2.18538 A25 1.70730 -0.00340 -0.01406 0.00000 -0.01396 1.69334 A26 1.85801 0.00083 -0.01001 0.00000 -0.01011 1.84790 A27 1.93542 0.00098 0.05690 0.00000 0.05688 1.99230 A28 2.02946 -0.00023 0.00159 0.00000 0.00165 2.03111 A29 2.14706 0.00220 0.00407 0.00000 0.00472 2.15178 A30 2.14861 0.00142 0.00616 0.00000 0.00682 2.15543 A31 1.97996 -0.00295 -0.00479 0.00000 -0.00414 1.97582 A32 2.14710 0.00114 0.00743 0.00000 0.01014 2.15723 A33 2.14371 0.00094 0.00743 0.00000 0.01014 2.15385 A34 1.96453 0.00037 0.00464 0.00000 0.00734 1.97188 D1 0.00518 -0.00011 -0.00213 0.00000 -0.00210 0.00308 D2 -3.00549 -0.00158 -0.06744 0.00000 -0.06746 -3.07295 D3 3.04362 0.00103 0.06116 0.00000 0.06120 3.10482 D4 0.03295 -0.00044 -0.00414 0.00000 -0.00416 0.02880 D5 3.13580 -0.00047 0.03066 0.00000 0.03064 -3.11674 D6 0.86089 0.00033 0.02695 0.00000 0.02704 0.88792 D7 -1.05805 -0.00039 0.01934 0.00000 0.01927 -1.03878 D8 -0.10213 0.00059 0.08977 0.00000 0.08975 -0.01238 D9 -2.37704 0.00138 0.08606 0.00000 0.08615 -2.29090 D10 1.98720 0.00067 0.07845 0.00000 0.07838 2.06558 D11 3.12343 0.00004 -0.01083 0.00000 -0.01083 3.11260 D12 -0.89754 0.00031 -0.01283 0.00000 -0.01286 -0.91040 D13 1.11755 0.00007 -0.00580 0.00000 -0.00581 1.11174 D14 0.10323 -0.00125 -0.07120 0.00000 -0.07116 0.03207 D15 2.36544 -0.00098 -0.07320 0.00000 -0.07319 2.29225 D16 -1.90265 -0.00122 -0.06618 0.00000 -0.06614 -1.96879 D17 0.85503 0.00035 0.01417 0.00000 0.01416 0.86919 D18 -2.27746 0.00097 0.01269 0.00000 0.01268 -2.26477 D19 3.13458 -0.00024 0.00414 0.00000 0.00417 3.13875 D20 0.00209 0.00038 0.00267 0.00000 0.00269 0.00478 D21 -1.15846 -0.00157 -0.00499 0.00000 -0.00498 -1.16344 D22 1.99224 -0.00095 -0.00646 0.00000 -0.00646 1.98578 D23 -1.02473 0.00103 -0.01579 0.00000 -0.01571 -1.04044 D24 3.12950 0.00060 -0.01709 0.00000 -0.01707 3.11243 D25 1.03686 -0.00014 -0.02729 0.00000 -0.02729 1.00957 D26 -0.83821 -0.00084 -0.03082 0.00000 -0.03082 -0.86903 D27 2.30354 -0.00081 -0.03531 0.00000 -0.03530 2.26824 D28 -3.11737 0.00078 -0.01762 0.00000 -0.01765 -3.13502 D29 0.02438 0.00082 -0.02211 0.00000 -0.02213 0.00225 D30 1.08526 0.00168 0.00172 0.00000 0.00171 1.08697 D31 -2.05617 0.00172 -0.00277 0.00000 -0.00277 -2.05894 D32 0.95691 -0.00055 -0.03076 0.00000 -0.03078 0.92613 D33 -1.04281 -0.00053 -0.08388 0.00000 -0.08392 -1.12673 D34 3.08640 0.00009 -0.03157 0.00000 -0.03153 3.05487 D35 1.08668 0.00012 -0.08469 0.00000 -0.08467 1.00201 D36 -1.08124 0.00104 -0.01604 0.00000 -0.01601 -1.09725 D37 -3.08096 0.00106 -0.06917 0.00000 -0.06915 3.13308 D38 -0.00801 0.00042 0.01084 0.00000 0.01082 0.00280 D39 3.13341 0.00039 0.01544 0.00000 0.01543 -3.13434 D40 3.12392 -0.00018 0.01249 0.00000 0.01248 3.13640 D41 -0.01783 -0.00022 0.01709 0.00000 0.01710 -0.00074 D42 -2.96965 -0.00702 -0.16359 0.00000 -0.16356 -3.13322 D43 -0.09826 0.00469 0.08210 0.00000 0.08208 -0.01618 D44 0.18243 -0.00636 -0.16539 0.00000 -0.16538 0.01706 D45 3.05383 0.00535 0.08030 0.00000 0.08027 3.13409 D46 -0.02769 0.00199 0.01931 0.00000 0.01930 -0.00839 D47 -3.02884 -0.00396 -0.10152 0.00000 -0.10152 -3.13035 D48 3.11408 0.00203 0.01423 0.00000 0.01423 3.12831 D49 0.11294 -0.00393 -0.10660 0.00000 -0.10659 0.00634 D50 0.03361 -0.00066 0.02621 0.00000 0.02626 0.05987 D51 1.97106 -0.00102 0.02489 0.00000 0.02498 1.99604 Item Value Threshold Converged? Maximum Force 0.042108 0.000450 NO RMS Force 0.005518 0.000300 NO Maximum Displacement 0.204579 0.001800 NO RMS Displacement 0.049548 0.001200 NO Predicted change in Energy=-5.388342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039844 1.501552 -0.588134 2 6 0 1.286787 2.610346 -0.608185 3 1 0 1.794559 0.574789 -1.093779 4 1 0 0.344989 2.723670 -1.123425 5 6 0 1.891211 3.797763 0.097697 6 1 0 1.283042 4.723608 0.057398 7 6 0 3.331510 1.593313 0.153420 8 1 0 3.924504 0.661397 0.118242 9 6 0 2.306331 3.387867 1.517104 10 6 0 3.112145 2.148322 1.534857 11 16 0 4.303880 2.973087 -0.701927 12 8 0 3.103186 4.162360 -0.606231 13 8 0 4.565154 2.497541 -2.053459 14 6 0 3.595511 1.565269 2.624826 15 6 0 1.945211 4.102792 2.591296 16 1 0 2.227127 3.845818 3.604327 17 1 0 1.359044 5.010306 2.533282 18 1 0 4.171161 0.652499 2.602657 19 1 0 3.438411 1.945500 3.624195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340492 0.000000 3 H 1.083851 2.153399 0.000000 4 H 2.156998 1.079490 2.592263 0.000000 5 C 2.401050 1.507832 3.437517 2.244018 0.000000 6 H 3.372107 2.215602 4.335846 2.504803 1.108460 7 C 1.492221 2.407341 2.226009 3.439091 2.633850 8 H 2.181003 3.359115 2.452175 4.313657 3.737847 9 C 2.839230 2.482108 3.871954 3.355653 1.534618 10 C 2.464799 2.852723 3.334932 3.880031 2.505347 11 S 2.702633 3.040267 3.493147 3.989071 2.672164 12 O 2.865470 2.389154 3.849789 3.153564 1.448216 13 O 3.084860 3.584583 3.506302 4.327342 3.669880 14 C 3.570333 4.107889 4.248824 5.094818 3.778233 15 C 4.109037 3.591322 5.103850 4.273387 2.512766 16 H 4.807014 4.489531 5.740988 5.210883 3.523010 17 H 4.745322 3.953965 5.746222 4.430408 2.772280 18 H 3.929956 4.739439 4.395215 5.728266 4.622303 19 H 4.460583 4.794220 5.180770 5.719677 4.273277 6 7 8 9 10 6 H 0.000000 7 C 3.742218 0.000000 8 H 4.845884 1.105146 0.000000 9 C 2.227570 2.476096 3.465392 0.000000 10 C 3.487205 1.504834 2.208546 1.478554 0.000000 11 S 3.573005 1.892327 2.482039 3.014356 2.665272 12 O 2.017010 2.688718 3.668265 2.396532 2.939504 13 O 4.492589 2.685111 2.915157 4.317856 3.887055 14 C 4.681272 2.485625 2.684807 2.492167 1.327263 15 C 2.691565 3.763317 4.677265 1.339931 2.509532 16 H 3.773927 4.266403 5.017411 2.138339 2.819123 17 H 2.493587 4.607625 5.597055 2.135949 3.501595 18 H 5.602991 2.754797 2.496645 3.484000 2.121132 19 H 5.008548 3.490235 3.765225 2.793182 2.124364 11 12 13 14 15 11 S 0.000000 12 O 1.692688 0.000000 13 O 1.456381 2.646402 0.000000 14 C 3.681172 4.174565 4.867822 0.000000 15 C 4.205339 3.401270 5.569083 3.027150 0.000000 16 H 4.859875 4.312363 6.268553 2.834219 1.082471 17 H 4.825857 3.690201 6.134437 4.108339 1.081914 18 H 4.040176 4.874080 5.023826 1.079358 4.106033 19 H 4.529935 4.787834 5.814642 1.080738 2.819652 16 17 18 19 16 H 0.000000 17 H 1.804644 0.000000 18 H 3.870387 5.186839 0.000000 19 H 2.253622 3.860945 1.803418 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 0.524679 -0.035668 1.741969 2 6 0 0.129796 -1.283170 1.450895 3 1 0 0.993639 0.266603 2.671184 4 1 0 0.223740 -2.141573 2.098673 5 6 0 -0.411641 -1.465379 0.055472 6 1 0 -0.711807 -2.502198 -0.196700 7 6 0 0.336869 0.984213 0.668985 8 1 0 0.700894 1.988998 0.950482 9 6 0 -1.504945 -0.420632 -0.205761 10 6 0 -1.073208 0.949399 0.144585 11 16 0 1.345994 0.355108 -0.803019 12 8 0 0.662781 -1.191840 -0.876258 13 8 0 2.736268 0.372563 -0.369567 14 6 0 -1.819607 2.040599 0.027116 15 6 0 -2.706274 -0.763494 -0.690189 16 1 0 -3.496020 -0.051410 -0.892631 17 1 0 -2.979690 -1.779954 -0.940370 18 1 0 -1.476307 3.025776 0.303856 19 1 0 -2.836751 2.031035 -0.338015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6288207 0.9786892 0.8693918 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 350.8200811889 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 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004673 -0.003568 -0.001119 Ang= 0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.012789 0.009616 0.002914 Ang= -1.86 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) = -0.331029607118E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002253706 -0.003033455 -0.000809117 2 6 -0.000505909 0.003465878 -0.000336870 3 1 0.000142600 -0.000554311 0.000309458 4 1 -0.000507382 0.000201242 0.000552620 5 6 -0.000942608 0.000167292 0.001081911 6 1 0.000213455 -0.000073153 -0.000333796 7 6 0.002199740 0.000870918 -0.002811841 8 1 -0.000765648 -0.000080460 0.001397622 9 6 -0.006680816 0.008655426 0.004270582 10 6 -0.001979310 0.002804411 -0.009315666 11 16 0.001362996 -0.004200780 0.000441959 12 8 -0.000571544 0.000550250 0.001841803 13 8 -0.002145694 0.001691572 0.000321936 14 6 0.003638572 -0.005038395 0.009310474 15 6 0.003636481 -0.003498480 -0.006324728 16 1 -0.000553515 -0.000417407 -0.000801342 17 1 -0.000094897 -0.000750315 -0.000183620 18 1 0.000722717 -0.000664518 0.000874756 19 1 0.000577057 -0.000095716 0.000513859 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315666 RMS 0.002988646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013132000 RMS 0.001790924 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 15 14 16 ITU= 0 -1 0 -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00240 0.01213 0.01356 0.01571 Eigenvalues --- 0.01863 0.02158 0.02210 0.02944 0.03944 Eigenvalues --- 0.04354 0.05186 0.06399 0.06633 0.08138 Eigenvalues --- 0.09061 0.09382 0.10010 0.13128 0.13390 Eigenvalues --- 0.15272 0.15594 0.15940 0.15998 0.16009 Eigenvalues --- 0.16042 0.16140 0.18930 0.21126 0.22087 Eigenvalues --- 0.24858 0.27257 0.33716 0.33907 0.35874 Eigenvalues --- 0.36702 0.37080 0.37156 0.37228 0.37302 Eigenvalues --- 0.37372 0.39341 0.40376 0.44242 0.44468 Eigenvalues --- 0.48144 0.53832 0.65970 0.69668 0.79778 Eigenvalues --- 1.14285 RFO step: Lambda=-1.18959584D-03 EMin= 2.38558754D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.02287974 RMS(Int)= 0.00038511 Iteration 2 RMS(Cart)= 0.00042329 RMS(Int)= 0.00005661 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53316 0.00404 0.00000 0.00741 0.00741 2.54057 R2 2.04818 0.00030 0.00000 0.00140 0.00140 2.04958 R3 2.81989 -0.00010 0.00000 -0.00145 -0.00144 2.81845 R4 2.03994 0.00020 0.00000 0.00023 0.00023 2.04017 R5 2.84939 -0.00060 0.00000 -0.00092 -0.00093 2.84846 R6 2.09469 -0.00017 0.00000 -0.00229 -0.00229 2.09239 R7 2.90001 -0.00231 0.00000 -0.00828 -0.00827 2.89173 R8 2.73673 -0.00096 0.00000 0.00227 0.00228 2.73901 R9 2.08842 -0.00039 0.00000 -0.00130 -0.00129 2.08713 R10 2.84372 0.00075 0.00000 -0.00068 -0.00069 2.84303 R11 3.57598 -0.00198 0.00000 -0.01037 -0.01038 3.56559 R12 2.79406 0.00471 0.00000 0.03026 0.03025 2.82431 R13 2.53210 -0.00915 0.00000 -0.03320 -0.03320 2.49890 R14 2.50816 0.01313 0.00000 0.01179 0.01180 2.51996 R15 3.19872 0.00140 0.00000 -0.00279 -0.00278 3.19593 R16 2.75216 -0.00124 0.00000 0.00023 0.00023 2.75240 R17 2.03969 0.00093 0.00000 0.00058 0.00058 2.04027 R18 2.04230 0.00036 0.00000 -0.00080 -0.00080 2.04150 R19 2.04557 -0.00080 0.00000 -0.00243 -0.00243 2.04314 R20 2.04452 -0.00057 0.00000 -0.00203 -0.00203 2.04249 A1 2.18115 0.00057 0.00000 -0.00105 -0.00110 2.18005 A2 2.02956 -0.00021 0.00000 0.00347 0.00343 2.03300 A3 2.07181 -0.00035 0.00000 -0.00306 -0.00312 2.06869 A4 2.19456 0.00023 0.00000 -0.00157 -0.00158 2.19298 A5 2.00335 0.00027 0.00000 0.00662 0.00660 2.00995 A6 2.08346 -0.00049 0.00000 -0.00552 -0.00552 2.07794 A7 2.00513 0.00009 0.00000 -0.00150 -0.00149 2.00364 A8 1.90825 0.00032 0.00000 -0.00137 -0.00140 1.90686 A9 1.88197 -0.00016 0.00000 -0.00301 -0.00309 1.87888 A10 1.98793 -0.00001 0.00000 0.00813 0.00814 1.99607 A11 1.80412 0.00040 0.00000 0.00529 0.00532 1.80944 A12 1.86548 -0.00073 0.00000 -0.00857 -0.00856 1.85692 A13 1.97881 -0.00019 0.00000 0.00017 0.00018 1.97899 A14 1.93125 0.00016 0.00000 0.00272 0.00269 1.93393 A15 1.83900 -0.00020 0.00000 -0.01066 -0.01063 1.82837 A16 2.00253 -0.00011 0.00000 -0.00194 -0.00192 2.00061 A17 1.90154 0.00089 0.00000 0.01405 0.01409 1.91563 A18 1.79356 -0.00056 0.00000 -0.00525 -0.00532 1.78824 A19 1.96325 0.00071 0.00000 0.00024 0.00016 1.96340 A20 2.12478 -0.00011 0.00000 0.00342 0.00343 2.12821 A21 2.19513 -0.00060 0.00000 -0.00358 -0.00357 2.19156 A22 1.95802 -0.00079 0.00000 0.00175 0.00168 1.95971 A23 2.13977 0.00058 0.00000 0.00141 0.00145 2.14122 A24 2.18538 0.00021 0.00000 -0.00317 -0.00313 2.18225 A25 1.69334 0.00085 0.00000 0.00883 0.00874 1.70208 A26 1.84790 0.00050 0.00000 0.00797 0.00813 1.85603 A27 1.99230 -0.00168 0.00000 -0.03410 -0.03410 1.95820 A28 2.03111 0.00023 0.00000 0.00396 0.00385 2.03496 A29 2.15178 0.00086 0.00000 0.00275 0.00257 2.15435 A30 2.15543 0.00016 0.00000 -0.00263 -0.00280 2.15263 A31 1.97582 -0.00101 0.00000 0.00044 0.00026 1.97609 A32 2.15723 -0.00028 0.00000 -0.00346 -0.00357 2.15366 A33 2.15385 -0.00011 0.00000 -0.00189 -0.00200 2.15185 A34 1.97188 0.00040 0.00000 0.00590 0.00578 1.97766 D1 0.00308 -0.00005 0.00000 0.00351 0.00348 0.00656 D2 -3.07295 -0.00031 0.00000 0.01219 0.01217 -3.06078 D3 3.10482 -0.00002 0.00000 -0.01554 -0.01558 3.08924 D4 0.02880 -0.00028 0.00000 -0.00686 -0.00690 0.02190 D5 -3.11674 -0.00030 0.00000 -0.00605 -0.00608 -3.12282 D6 0.88792 -0.00012 0.00000 -0.00592 -0.00597 0.88196 D7 -1.03878 0.00055 0.00000 0.00432 0.00435 -1.03443 D8 -0.01238 -0.00025 0.00001 -0.02381 -0.02384 -0.03621 D9 -2.29090 -0.00007 0.00001 -0.02368 -0.02372 -2.31462 D10 2.06558 0.00060 0.00001 -0.01344 -0.01341 2.05218 D11 3.11260 -0.00011 0.00000 -0.00246 -0.00250 3.11010 D12 -0.91040 0.00023 0.00000 0.00632 0.00629 -0.90411 D13 1.11174 -0.00055 0.00000 -0.00619 -0.00622 1.10553 D14 0.03207 -0.00038 0.00000 0.00550 0.00546 0.03753 D15 2.29225 -0.00004 -0.00001 0.01428 0.01424 2.30650 D16 -1.96879 -0.00082 0.00000 0.00177 0.00174 -1.96705 D17 0.86919 -0.00005 0.00000 0.00543 0.00541 0.87461 D18 -2.26477 -0.00024 0.00000 -0.00611 -0.00617 -2.27095 D19 3.13875 0.00035 0.00000 0.00893 0.00893 -3.13550 D20 0.00478 0.00015 0.00000 -0.00261 -0.00265 0.00213 D21 -1.16344 0.00037 0.00000 0.01433 0.01434 -1.14910 D22 1.98578 0.00018 0.00000 0.00279 0.00276 1.98854 D23 -1.04044 0.00076 0.00000 0.02728 0.02720 -1.01324 D24 3.11243 0.00053 0.00000 0.02767 0.02761 3.14004 D25 1.00957 0.00068 0.00000 0.01970 0.01963 1.02920 D26 -0.86903 0.00037 0.00000 0.02178 0.02173 -0.84730 D27 2.26824 0.00032 0.00000 0.02067 0.02063 2.28886 D28 -3.13502 0.00059 0.00000 0.02075 0.02070 -3.11432 D29 0.00225 0.00053 0.00000 0.01964 0.01959 0.02185 D30 1.08697 -0.00007 0.00000 0.00810 0.00804 1.09501 D31 -2.05894 -0.00012 0.00000 0.00698 0.00693 -2.05201 D32 0.92613 0.00019 0.00000 0.01211 0.01210 0.93824 D33 -1.12673 0.00154 -0.00001 0.04320 0.04320 -1.08352 D34 3.05487 0.00033 0.00000 0.01373 0.01369 3.06856 D35 1.00201 0.00168 -0.00001 0.04482 0.04479 1.04681 D36 -1.09725 0.00032 0.00000 0.01539 0.01534 -1.08192 D37 3.13308 0.00167 0.00000 0.04648 0.04644 -3.10367 D38 0.00280 -0.00024 0.00000 -0.01990 -0.01994 -0.01714 D39 -3.13434 -0.00019 0.00000 -0.01877 -0.01882 3.13003 D40 3.13640 -0.00003 0.00000 -0.00776 -0.00782 3.12858 D41 -0.00074 0.00002 0.00000 -0.00663 -0.00670 -0.00743 D42 -3.13322 -0.00041 -0.00001 -0.03857 -0.03857 3.11139 D43 -0.01618 0.00051 0.00001 -0.00867 -0.00866 -0.02485 D44 0.01706 -0.00063 -0.00001 -0.05174 -0.05175 -0.03469 D45 3.13409 0.00028 0.00001 -0.02184 -0.02184 3.11225 D46 -0.00839 0.00019 0.00000 -0.00095 -0.00095 -0.00934 D47 -3.13035 -0.00031 -0.00001 -0.03855 -0.03856 3.11428 D48 3.12831 0.00013 0.00000 -0.00220 -0.00219 3.12612 D49 0.00634 -0.00037 -0.00001 -0.03980 -0.03980 -0.03345 D50 0.05987 -0.00052 0.00000 -0.02429 -0.02441 0.03546 D51 1.99604 -0.00002 0.00000 -0.02092 -0.02107 1.97497 Item Value Threshold Converged? Maximum Force 0.013132 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.105330 0.001800 NO RMS Displacement 0.022873 0.001200 NO Predicted change in Energy=-6.110928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040871 1.502196 -0.586783 2 6 0 1.294732 2.620275 -0.611759 3 1 0 1.798058 0.582222 -1.107385 4 1 0 0.363369 2.743439 -1.143694 5 6 0 1.892654 3.805842 0.101682 6 1 0 1.287944 4.731975 0.050723 7 6 0 3.329662 1.579238 0.159900 8 1 0 3.909501 0.639648 0.131751 9 6 0 2.294994 3.391730 1.518816 10 6 0 3.115807 2.142892 1.538299 11 16 0 4.299473 2.953106 -0.695720 12 8 0 3.119185 4.159285 -0.584996 13 8 0 4.509416 2.513011 -2.068181 14 6 0 3.609147 1.568140 2.635802 15 6 0 1.937746 4.093999 2.580810 16 1 0 2.185683 3.808818 3.593804 17 1 0 1.364296 5.008281 2.522043 18 1 0 4.188200 0.657007 2.621171 19 1 0 3.482869 1.976695 3.627876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344414 0.000000 3 H 1.084590 2.156999 0.000000 4 H 2.159826 1.079612 2.594323 0.000000 5 C 2.408888 1.507341 3.444201 2.240173 0.000000 6 H 3.377098 2.213189 4.338420 2.497148 1.107246 7 C 1.491461 2.412501 2.223930 3.442909 2.650689 8 H 2.179922 3.363437 2.448867 4.315988 3.754112 9 C 2.840504 2.476896 3.877784 3.352673 1.530240 10 C 2.466162 2.857789 3.342424 3.889686 2.515029 11 S 2.686688 3.024284 3.470971 3.967059 2.675030 12 O 2.867558 2.387026 3.848850 3.148219 1.449423 13 O 3.051229 3.530844 3.464467 4.254113 3.636916 14 C 3.584535 4.124337 4.273584 5.118691 3.791493 15 C 4.094109 3.574608 5.094593 4.263169 2.496226 16 H 4.776902 4.460178 5.715099 5.186497 3.504396 17 H 4.734468 3.940574 5.740287 4.423686 2.753755 18 H 3.951751 4.762186 4.429503 5.758189 4.640314 19 H 4.479717 4.814212 5.215922 5.752135 4.278856 6 7 8 9 10 6 H 0.000000 7 C 3.757697 0.000000 8 H 4.860686 1.104461 0.000000 9 C 2.228386 2.490445 3.479157 0.000000 10 C 3.501045 1.504468 2.206370 1.494560 0.000000 11 S 3.576431 1.886831 2.487744 3.019022 2.654873 12 O 2.021275 2.693662 3.677794 2.386306 2.928179 13 O 4.448756 2.688512 2.951116 4.306083 3.884048 14 C 4.698986 2.491650 2.687485 2.510007 1.333505 15 C 2.688977 3.757960 4.671001 1.322362 2.506287 16 H 3.769824 4.251048 5.000100 2.119313 2.804557 17 H 2.487890 4.604424 5.592541 2.117995 3.499428 18 H 5.623527 2.765041 2.505032 3.504016 2.128496 19 H 5.020487 3.494038 3.767307 2.803838 2.128072 11 12 13 14 15 11 S 0.000000 12 O 1.691215 0.000000 13 O 1.456505 2.615874 0.000000 14 C 3.673379 4.162648 4.881671 0.000000 15 C 4.197028 3.379703 5.543115 3.029286 0.000000 16 H 4.858021 4.296117 6.255951 2.822173 1.081183 17 H 4.815912 3.667986 6.098221 4.109364 1.080838 18 H 4.035619 4.867058 5.053509 1.079666 4.108417 19 H 4.507073 4.758599 5.812615 1.080313 2.822539 16 17 18 19 16 H 0.000000 17 H 1.806117 0.000000 18 H 3.858757 5.188241 0.000000 19 H 2.245112 3.860276 1.803476 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 0.539733 -0.026175 1.733074 2 6 0 0.160598 -1.281690 1.437460 3 1 0 1.026436 0.274510 2.654510 4 1 0 0.285427 -2.143429 2.075729 5 6 0 -0.398284 -1.472650 0.050643 6 1 0 -0.679457 -2.514483 -0.197390 7 6 0 0.330509 0.999343 0.670533 8 1 0 0.676526 2.007467 0.959998 9 6 0 -1.505425 -0.444830 -0.193197 10 6 0 -1.078958 0.946598 0.147039 11 16 0 1.334842 0.378424 -0.801170 12 8 0 0.657666 -1.168487 -0.894492 13 8 0 2.724024 0.345544 -0.364709 14 6 0 -1.840416 2.033719 0.018251 15 6 0 -2.692882 -0.793063 -0.659376 16 1 0 -3.500413 -0.091147 -0.814826 17 1 0 -2.953805 -1.809446 -0.918403 18 1 0 -1.510204 3.026361 0.285275 19 1 0 -2.844741 2.011421 -0.379130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6331587 0.9845626 0.8712585 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0840306646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000203 -0.002542 -0.003763 Ang= 0.52 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) = -0.333583833559E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781407 0.000703376 -0.001815993 2 6 0.001499621 -0.000582265 -0.000694737 3 1 -0.000356125 -0.000220694 0.000808218 4 1 -0.000633051 -0.000325658 0.000693149 5 6 0.001203792 -0.002239452 -0.001419884 6 1 0.000356339 0.000428729 -0.000171058 7 6 -0.000216026 0.002065305 -0.000893663 8 1 -0.000268028 0.000007944 0.001111873 9 6 0.006190192 -0.011009798 -0.011555055 10 6 -0.004606028 0.004167712 -0.002482256 11 16 0.002698805 -0.002730993 -0.001274799 12 8 -0.001516803 0.001862559 0.002104001 13 8 -0.000900803 0.000513828 0.000177979 14 6 0.002191789 0.000912506 0.001349433 15 6 -0.003742532 0.006009093 0.011075176 16 1 0.000454328 0.000897898 0.001129309 17 1 -0.000898862 0.000653605 0.000845035 18 1 -0.000043043 -0.000353061 0.000455460 19 1 -0.000632161 -0.000760632 0.000557812 ------------------------------------------------------------------- Cartesian Forces: Max 0.011555055 RMS 0.003179136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015626521 RMS 0.001706959 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 15 14 16 17 DE= -2.55D-04 DEPred=-6.11D-04 R= 4.18D-01 Trust test= 4.18D-01 RLast= 1.64D-01 DXMaxT set to 7.50D-01 ITU= 0 0 -1 0 -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00242 0.01256 0.01366 0.01766 Eigenvalues --- 0.01863 0.02051 0.02162 0.02785 0.03571 Eigenvalues --- 0.04524 0.05194 0.06301 0.06621 0.08349 Eigenvalues --- 0.09032 0.09428 0.10298 0.13163 0.13531 Eigenvalues --- 0.15287 0.15683 0.15913 0.15990 0.16003 Eigenvalues --- 0.16037 0.16143 0.18956 0.21265 0.22076 Eigenvalues --- 0.24891 0.32636 0.33723 0.34283 0.35849 Eigenvalues --- 0.37028 0.37120 0.37171 0.37230 0.37282 Eigenvalues --- 0.37826 0.39031 0.40481 0.43734 0.47173 Eigenvalues --- 0.53866 0.58805 0.64720 0.71617 0.78775 Eigenvalues --- 1.13975 RFO step: Lambda=-5.62392883D-04 EMin= 2.39386999D-03 Quartic linear search produced a step of -0.36295. Iteration 1 RMS(Cart)= 0.01788217 RMS(Int)= 0.00071473 Iteration 2 RMS(Cart)= 0.00064003 RMS(Int)= 0.00040716 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00040716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54057 -0.00183 -0.00269 0.00273 0.00005 2.54063 R2 2.04958 -0.00012 -0.00051 0.00043 -0.00008 2.04950 R3 2.81845 0.00043 0.00052 -0.00017 0.00035 2.81880 R4 2.04017 0.00017 -0.00008 0.00026 0.00018 2.04035 R5 2.84846 -0.00019 0.00034 -0.00037 -0.00002 2.84845 R6 2.09239 0.00017 0.00083 -0.00064 0.00019 2.09258 R7 2.89173 0.00064 0.00300 -0.00413 -0.00113 2.89061 R8 2.73901 -0.00078 -0.00083 -0.00030 -0.00114 2.73787 R9 2.08713 -0.00018 0.00047 -0.00095 -0.00048 2.08665 R10 2.84303 0.00037 0.00025 0.00113 0.00137 2.84441 R11 3.56559 -0.00038 0.00377 -0.00219 0.00159 3.56718 R12 2.82431 -0.00479 -0.01098 0.00412 -0.00686 2.81745 R13 2.49890 0.01563 0.01205 0.00795 0.02000 2.51890 R14 2.51996 0.00259 -0.00428 0.01321 0.00893 2.52889 R15 3.19593 0.00149 0.00101 0.00246 0.00347 3.19940 R16 2.75240 -0.00045 -0.00008 -0.00372 -0.00381 2.74859 R17 2.04027 0.00027 -0.00021 0.00123 0.00102 2.04129 R18 2.04150 0.00030 0.00029 0.00013 0.00042 2.04192 R19 2.04314 0.00093 0.00088 -0.00002 0.00086 2.04400 R20 2.04249 0.00098 0.00074 0.00045 0.00119 2.04368 A1 2.18005 0.00032 0.00040 0.00204 0.00246 2.18251 A2 2.03300 -0.00048 -0.00125 -0.00112 -0.00237 2.03062 A3 2.06869 0.00018 0.00113 -0.00095 0.00021 2.06889 A4 2.19298 -0.00001 0.00057 0.00054 0.00109 2.19407 A5 2.00995 -0.00014 -0.00240 0.00246 0.00004 2.00999 A6 2.07794 0.00019 0.00200 -0.00237 -0.00039 2.07755 A7 2.00364 -0.00005 0.00054 0.00047 0.00101 2.00465 A8 1.90686 0.00012 0.00051 0.00073 0.00126 1.90812 A9 1.87888 0.00064 0.00112 0.00098 0.00213 1.88101 A10 1.99607 -0.00023 -0.00296 0.00037 -0.00260 1.99347 A11 1.80944 -0.00050 -0.00193 0.00124 -0.00070 1.80874 A12 1.85692 0.00007 0.00311 -0.00416 -0.00108 1.85585 A13 1.97899 -0.00018 -0.00007 0.00017 0.00010 1.97909 A14 1.93393 -0.00023 -0.00098 0.00386 0.00289 1.93682 A15 1.82837 0.00080 0.00386 -0.00544 -0.00161 1.82676 A16 2.00061 -0.00024 0.00070 -0.00839 -0.00770 1.99291 A17 1.91563 -0.00029 -0.00512 0.01125 0.00613 1.92176 A18 1.78824 0.00028 0.00193 -0.00094 0.00102 1.78926 A19 1.96340 -0.00026 -0.00006 -0.00213 -0.00219 1.96121 A20 2.12821 0.00109 -0.00125 0.00637 0.00513 2.13334 A21 2.19156 -0.00084 0.00130 -0.00428 -0.00298 2.18858 A22 1.95971 0.00067 -0.00061 0.00300 0.00239 1.96209 A23 2.14122 0.00036 -0.00052 0.00243 0.00190 2.14312 A24 2.18225 -0.00103 0.00114 -0.00543 -0.00429 2.17795 A25 1.70208 -0.00119 -0.00317 -0.00081 -0.00400 1.69808 A26 1.85603 0.00045 -0.00295 0.00722 0.00419 1.86022 A27 1.95820 0.00011 0.01238 -0.02115 -0.00875 1.94945 A28 2.03496 -0.00015 -0.00140 0.00318 0.00177 2.03673 A29 2.15435 0.00028 -0.00093 0.00443 0.00113 2.15548 A30 2.15263 0.00034 0.00102 0.00018 -0.00117 2.15146 A31 1.97609 -0.00061 -0.00009 -0.00290 -0.00538 1.97071 A32 2.15366 0.00063 0.00130 0.00009 0.00102 2.15469 A33 2.15185 0.00057 0.00073 0.00144 0.00180 2.15365 A34 1.97766 -0.00121 -0.00210 -0.00181 -0.00428 1.97338 D1 0.00656 -0.00015 -0.00126 0.00156 0.00032 0.00688 D2 -3.06078 -0.00088 -0.00442 -0.00839 -0.01279 -3.07358 D3 3.08924 0.00048 0.00566 0.00095 0.00664 3.09588 D4 0.02190 -0.00026 0.00250 -0.00900 -0.00648 0.01542 D5 -3.12282 -0.00067 0.00221 -0.01053 -0.00830 -3.13113 D6 0.88196 0.00001 0.00217 -0.00243 -0.00024 0.88172 D7 -1.03443 -0.00061 -0.00158 -0.00024 -0.00181 -1.03625 D8 -0.03621 -0.00008 0.00865 -0.01099 -0.00233 -0.03854 D9 -2.31462 0.00060 0.00861 -0.00289 0.00574 -2.30888 D10 2.05218 -0.00002 0.00487 -0.00070 0.00416 2.05634 D11 3.11010 0.00022 0.00091 0.00280 0.00371 3.11381 D12 -0.90411 -0.00003 -0.00228 0.00436 0.00209 -0.90203 D13 1.10553 0.00045 0.00226 0.00036 0.00261 1.10813 D14 0.03753 -0.00045 -0.00198 -0.00657 -0.00853 0.02899 D15 2.30650 -0.00071 -0.00517 -0.00501 -0.01015 2.29634 D16 -1.96705 -0.00022 -0.00063 -0.00901 -0.00963 -1.97668 D17 0.87461 0.00042 -0.00196 0.01099 0.00903 0.88364 D18 -2.27095 0.00043 0.00224 0.00045 0.00270 -2.26824 D19 -3.13550 0.00026 -0.00324 0.01259 0.00936 -3.12614 D20 0.00213 0.00027 0.00096 0.00206 0.00303 0.00517 D21 -1.14910 -0.00042 -0.00521 0.01168 0.00649 -1.14260 D22 1.98854 -0.00041 -0.00100 0.00115 0.00016 1.98870 D23 -1.01324 0.00003 -0.00987 0.02266 0.01283 -1.00041 D24 3.14004 0.00004 -0.01002 0.02099 0.01100 -3.13215 D25 1.02920 0.00052 -0.00712 0.02189 0.01479 1.04399 D26 -0.84730 -0.00016 -0.00789 0.01770 0.00984 -0.83746 D27 2.28886 -0.00026 -0.00749 0.01685 0.00938 2.29825 D28 -3.11432 0.00051 -0.00751 0.02130 0.01381 -3.10051 D29 0.02185 0.00040 -0.00711 0.02045 0.01335 0.03520 D30 1.09501 0.00080 -0.00292 0.01253 0.00963 1.10464 D31 -2.05201 0.00069 -0.00251 0.01168 0.00917 -2.04284 D32 0.93824 0.00063 -0.00439 0.01806 0.01365 0.95189 D33 -1.08352 0.00084 -0.01568 0.03916 0.02348 -1.06004 D34 3.06856 0.00073 -0.00497 0.02108 0.01611 3.08468 D35 1.04681 0.00094 -0.01626 0.04218 0.02594 1.07274 D36 -1.08192 0.00047 -0.00557 0.01622 0.01067 -1.07125 D37 -3.10367 0.00068 -0.01685 0.03732 0.02049 -3.08318 D38 -0.01714 -0.00012 0.00724 -0.02124 -0.01398 -0.03112 D39 3.13003 -0.00002 0.00683 -0.02040 -0.01354 3.11649 D40 3.12858 -0.00014 0.00284 -0.01028 -0.00743 3.12115 D41 -0.00743 -0.00003 0.00243 -0.00943 -0.00699 -0.01442 D42 3.11139 0.00067 0.01400 0.00255 0.01656 3.12796 D43 -0.02485 0.00039 0.00314 0.07025 0.07339 0.04854 D44 -0.03469 0.00068 0.01878 -0.00941 0.00938 -0.02531 D45 3.11225 0.00041 0.00793 0.05830 0.06621 -3.10472 D46 -0.00934 -0.00018 0.00035 -0.07396 -0.07350 -0.08284 D47 3.11428 0.00091 0.01399 0.05161 0.06550 -3.10341 D48 3.12612 -0.00029 0.00080 -0.07489 -0.07399 3.05213 D49 -0.03345 0.00079 0.01444 0.05067 0.06501 0.03156 D50 0.03546 -0.00048 0.00886 -0.02621 -0.01730 0.01816 D51 1.97497 -0.00052 0.00765 -0.02484 -0.01712 1.95785 Item Value Threshold Converged? Maximum Force 0.015627 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.093856 0.001800 NO RMS Displacement 0.017886 0.001200 NO Predicted change in Energy=-4.147206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043958 1.502116 -0.588261 2 6 0 1.302354 2.623159 -0.616770 3 1 0 1.795641 0.577925 -1.098610 4 1 0 0.367297 2.747042 -1.142211 5 6 0 1.902636 3.807087 0.097391 6 1 0 1.300692 4.735185 0.047250 7 6 0 3.334176 1.580664 0.156168 8 1 0 3.908025 0.637426 0.139607 9 6 0 2.301957 3.394017 1.515037 10 6 0 3.127769 2.152816 1.532994 11 16 0 4.305083 2.946343 -0.713065 12 8 0 3.130884 4.159360 -0.585538 13 8 0 4.485402 2.515243 -2.090446 14 6 0 3.633300 1.587995 2.635843 15 6 0 1.942998 4.098146 2.588395 16 1 0 2.203828 3.817835 3.599996 17 1 0 1.314629 4.977049 2.540898 18 1 0 4.161422 0.645694 2.634615 19 1 0 3.461553 1.972698 3.630865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344443 0.000000 3 H 1.084548 2.158352 0.000000 4 H 2.160531 1.079707 2.597524 0.000000 5 C 2.408938 1.507332 3.445193 2.239995 0.000000 6 H 3.377729 2.213951 4.340596 2.497751 1.107347 7 C 1.491646 2.410919 2.224195 3.442179 2.647588 8 H 2.179960 3.362256 2.449262 4.316282 3.751016 9 C 2.840725 2.477505 3.875291 3.349994 1.529642 10 C 2.469369 2.859169 3.343678 3.889734 2.509685 11 S 2.685899 3.021606 3.472081 3.966112 2.677587 12 O 2.870952 2.388391 3.856526 3.153085 1.448820 13 O 3.040335 3.509297 3.460022 4.232218 3.623006 14 C 3.595585 4.133324 4.282916 5.126779 3.789896 15 C 4.103743 3.585958 5.099772 4.269162 2.508275 16 H 4.788488 4.474486 5.721934 5.196920 3.515548 17 H 4.732728 3.938504 5.729719 4.408590 2.772236 18 H 3.950195 4.759847 4.420235 5.751127 4.640477 19 H 4.475717 4.809121 5.204669 5.740756 4.275587 6 7 8 9 10 6 H 0.000000 7 C 3.754720 0.000000 8 H 4.857813 1.104207 0.000000 9 C 2.226132 2.490030 3.474198 0.000000 10 C 3.494893 1.505195 2.201530 1.490928 0.000000 11 S 3.578324 1.887672 2.493150 3.029417 2.657167 12 O 2.020297 2.690935 3.678832 2.384384 2.917946 13 O 4.431734 2.691846 2.971985 4.305715 3.886366 14 C 4.695389 2.497662 2.685191 2.508066 1.338230 15 C 2.697367 3.766805 4.672738 1.332947 2.510351 16 H 3.778782 4.259410 4.999358 2.129861 2.810419 17 H 2.505389 4.615294 5.596805 2.129131 3.504231 18 H 5.621580 2.775104 2.507856 3.502048 2.133875 19 H 5.014274 3.499061 3.764462 2.800274 2.131880 11 12 13 14 15 11 S 0.000000 12 O 1.693050 0.000000 13 O 1.454489 2.608177 0.000000 14 C 3.675811 4.152305 4.891184 0.000000 15 C 4.219684 3.389494 5.555263 3.026588 0.000000 16 H 4.876195 4.300555 6.267652 2.818717 1.081640 17 H 4.863626 3.707020 6.128918 4.107424 1.081468 18 H 4.064552 4.876191 5.091795 1.080206 4.104018 19 H 4.530922 4.761185 5.837467 1.080538 2.812522 16 17 18 19 16 H 0.000000 17 H 1.804478 0.000000 18 H 3.850534 5.183980 0.000000 19 H 2.233238 3.850121 1.800908 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 0.544328 -0.025993 1.731313 2 6 0 0.173349 -1.282703 1.430341 3 1 0 1.023364 0.277498 2.655793 4 1 0 0.297340 -2.145968 2.066868 5 6 0 -0.391261 -1.470020 0.045358 6 1 0 -0.669456 -2.511730 -0.206958 7 6 0 0.328191 1.000080 0.670433 8 1 0 0.659115 2.011553 0.964857 9 6 0 -1.505390 -0.448584 -0.189569 10 6 0 -1.080348 0.941233 0.143018 11 16 0 1.341515 0.388064 -0.799912 12 8 0 0.656067 -1.156431 -0.905349 13 8 0 2.725532 0.332930 -0.356068 14 6 0 -1.848245 2.028380 0.004068 15 6 0 -2.705068 -0.799070 -0.652903 16 1 0 -3.510610 -0.095604 -0.814712 17 1 0 -2.990155 -1.822979 -0.852674 18 1 0 -1.548535 3.015085 0.325678 19 1 0 -2.871432 1.991180 -0.341279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6391650 0.9808927 0.8687878 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 350.9706717915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000725 -0.000548 -0.001080 Ang= -0.16 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) = -0.333726117320E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859406 0.000985451 -0.001181136 2 6 0.000938897 -0.001004130 -0.000088924 3 1 -0.000244134 0.000028490 0.000551952 4 1 -0.000391247 -0.000290426 0.000425349 5 6 0.000445898 -0.001516404 -0.000715734 6 1 0.000237905 0.000410938 -0.000322259 7 6 0.000679882 0.002001820 -0.000028806 8 1 0.000046803 0.000082032 0.000538359 9 6 0.003413618 -0.001707613 -0.000333042 10 6 -0.000050569 0.002074670 0.002228352 11 16 0.001291472 -0.002087277 0.000595528 12 8 -0.001080948 0.001667112 0.002143019 13 8 -0.000312356 -0.000322726 -0.001336618 14 6 -0.007745972 -0.002503713 -0.002345500 15 6 -0.003891851 -0.002928425 0.000331426 16 1 0.001057649 0.000895530 0.000061019 17 1 0.001520730 0.001103154 -0.000061578 18 1 0.002753598 0.001846928 -0.000355172 19 1 0.002190032 0.001264590 -0.000106235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007745972 RMS 0.001743865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003628349 RMS 0.000850681 Search for a local minimum. Step number 18 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 13 12 15 14 16 17 18 DE= -1.42D-05 DEPred=-4.15D-04 R= 3.43D-02 Trust test= 3.43D-02 RLast= 1.89D-01 DXMaxT set to 3.75D-01 ITU= -1 0 0 -1 0 -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00414 0.01286 0.01529 0.01759 Eigenvalues --- 0.01885 0.02160 0.02513 0.03112 0.03380 Eigenvalues --- 0.04572 0.05205 0.06266 0.06632 0.08428 Eigenvalues --- 0.08967 0.09339 0.10375 0.13135 0.13547 Eigenvalues --- 0.15206 0.15656 0.15927 0.15986 0.16003 Eigenvalues --- 0.16035 0.16168 0.18949 0.21271 0.22932 Eigenvalues --- 0.24925 0.32451 0.33720 0.34158 0.35309 Eigenvalues --- 0.36882 0.37077 0.37165 0.37231 0.37272 Eigenvalues --- 0.37544 0.39651 0.40630 0.44171 0.47184 Eigenvalues --- 0.53705 0.56452 0.65596 0.71341 0.77348 Eigenvalues --- 1.13754 RFO step: Lambda=-1.23422089D-03 EMin= 2.24671891D-03 Quartic linear search produced a step of -0.49230. Iteration 1 RMS(Cart)= 0.05333040 RMS(Int)= 0.00264406 Iteration 2 RMS(Cart)= 0.00277992 RMS(Int)= 0.00086877 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00086875 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54063 -0.00171 -0.00003 0.00962 0.00966 2.55029 R2 2.04950 -0.00023 0.00004 0.00137 0.00141 2.05091 R3 2.81880 0.00044 -0.00017 -0.00052 -0.00064 2.81816 R4 2.04035 0.00010 -0.00009 0.00103 0.00094 2.04129 R5 2.84845 -0.00007 0.00001 -0.00167 -0.00165 2.84680 R6 2.09258 0.00023 -0.00009 -0.00205 -0.00215 2.09043 R7 2.89061 -0.00018 0.00056 -0.01446 -0.01390 2.87670 R8 2.73787 -0.00069 0.00056 -0.00270 -0.00211 2.73576 R9 2.08665 -0.00005 0.00024 -0.00380 -0.00356 2.08309 R10 2.84441 -0.00044 -0.00068 0.00266 0.00190 2.84631 R11 3.56718 -0.00097 -0.00078 -0.00770 -0.00848 3.55870 R12 2.81745 -0.00362 0.00338 0.00893 0.01217 2.82962 R13 2.51890 0.00013 -0.00985 0.02063 0.01078 2.52969 R14 2.52889 -0.00363 -0.00440 0.04678 0.04239 2.57128 R15 3.19940 0.00133 -0.00171 0.00806 0.00640 3.20580 R16 2.74859 0.00132 0.00188 -0.01042 -0.00855 2.74004 R17 2.04129 -0.00026 -0.00050 0.00429 0.00378 2.04508 R18 2.04192 0.00000 -0.00021 0.00092 0.00071 2.04263 R19 2.04400 0.00008 -0.00042 -0.00002 -0.00044 2.04356 R20 2.04368 0.00002 -0.00059 0.00134 0.00075 2.04443 A1 2.18251 0.00005 -0.00121 0.00767 0.00659 2.18910 A2 2.03062 -0.00015 0.00117 -0.00434 -0.00343 2.02720 A3 2.06889 0.00012 -0.00010 -0.00312 -0.00309 2.06580 A4 2.19407 -0.00005 -0.00054 0.00248 0.00195 2.19602 A5 2.00999 -0.00018 -0.00002 0.00698 0.00655 2.01654 A6 2.07755 0.00025 0.00019 -0.00749 -0.00729 2.07026 A7 2.00465 0.00001 -0.00050 0.00174 0.00130 2.00595 A8 1.90812 -0.00022 -0.00062 0.00190 0.00134 1.90946 A9 1.88101 0.00070 -0.00105 0.00629 0.00495 1.88596 A10 1.99347 0.00007 0.00128 0.00226 0.00355 1.99702 A11 1.80874 -0.00041 0.00035 0.00240 0.00295 1.81169 A12 1.85585 -0.00011 0.00053 -0.01593 -0.01553 1.84031 A13 1.97909 0.00002 -0.00005 -0.00018 -0.00017 1.97893 A14 1.93682 -0.00045 -0.00142 0.01066 0.00908 1.94590 A15 1.82676 0.00063 0.00079 -0.01474 -0.01403 1.81272 A16 1.99291 -0.00003 0.00379 -0.02653 -0.02263 1.97028 A17 1.92176 -0.00044 -0.00302 0.03603 0.03326 1.95501 A18 1.78926 0.00034 -0.00050 -0.00328 -0.00388 1.78538 A19 1.96121 0.00012 0.00108 -0.00669 -0.00629 1.95492 A20 2.13334 0.00002 -0.00253 0.02053 0.01813 2.15147 A21 2.18858 -0.00014 0.00147 -0.01417 -0.01255 2.17603 A22 1.96209 0.00043 -0.00117 0.00970 0.00792 1.97001 A23 2.14312 -0.00041 -0.00094 0.00719 0.00655 2.14968 A24 2.17795 -0.00002 0.00211 -0.01689 -0.01447 2.16348 A25 1.69808 -0.00075 0.00197 -0.00435 -0.00338 1.69471 A26 1.86022 0.00021 -0.00206 0.02349 0.02148 1.88170 A27 1.94945 0.00025 0.00431 -0.06654 -0.06191 1.88753 A28 2.03673 -0.00025 -0.00087 0.01041 0.00845 2.04518 A29 2.15548 0.00017 -0.00056 0.01761 0.01227 2.16775 A30 2.15146 0.00039 0.00058 0.00469 0.00049 2.15194 A31 1.97071 -0.00011 0.00265 -0.00853 -0.01068 1.96003 A32 2.15469 0.00027 -0.00050 0.00247 0.00064 2.15533 A33 2.15365 0.00007 -0.00089 0.00629 0.00408 2.15773 A34 1.97338 -0.00021 0.00211 -0.00489 -0.00411 1.96927 D1 0.00688 -0.00010 -0.00016 0.00440 0.00423 0.01111 D2 -3.07358 -0.00047 0.00630 -0.03373 -0.02745 -3.10103 D3 3.09588 0.00029 -0.00327 0.00900 0.00566 3.10154 D4 0.01542 -0.00007 0.00319 -0.02914 -0.02602 -0.01060 D5 -3.13113 -0.00034 0.00409 -0.03389 -0.02982 3.12224 D6 0.88172 0.00008 0.00012 -0.00629 -0.00627 0.87545 D7 -1.03625 -0.00045 0.00089 0.00043 0.00155 -1.03470 D8 -0.03854 0.00003 0.00115 -0.02926 -0.02819 -0.06673 D9 -2.30888 0.00044 -0.00282 -0.00167 -0.00463 -2.31352 D10 2.05634 -0.00008 -0.00205 0.00506 0.00318 2.05952 D11 3.11381 0.00004 -0.00183 0.00731 0.00530 3.11911 D12 -0.90203 -0.00005 -0.00103 0.01362 0.01256 -0.88947 D13 1.10813 0.00008 -0.00128 -0.00080 -0.00241 1.10572 D14 0.02899 -0.00029 0.00420 -0.02844 -0.02427 0.00472 D15 2.29634 -0.00038 0.00500 -0.02212 -0.01701 2.27933 D16 -1.97668 -0.00024 0.00474 -0.03655 -0.03198 -2.00866 D17 0.88364 0.00031 -0.00445 0.03515 0.03066 0.91430 D18 -2.26824 0.00033 -0.00133 0.00252 0.00085 -2.26739 D19 -3.12614 0.00020 -0.00461 0.04114 0.03666 -3.08947 D20 0.00517 0.00021 -0.00149 0.00851 0.00686 0.01202 D21 -1.14260 -0.00033 -0.00320 0.03535 0.03245 -1.11015 D22 1.98870 -0.00032 -0.00008 0.00272 0.00265 1.99135 D23 -1.00041 0.00027 -0.00632 0.07469 0.06837 -0.93203 D24 -3.13215 0.00013 -0.00542 0.06834 0.06284 -3.06931 D25 1.04399 0.00030 -0.00728 0.07187 0.06444 1.10843 D26 -0.83746 -0.00025 -0.00484 0.05384 0.04894 -0.78852 D27 2.29825 0.00001 -0.00462 0.05504 0.05041 2.34866 D28 -3.10051 0.00014 -0.00680 0.06757 0.06062 -3.03989 D29 0.03520 0.00040 -0.00657 0.06877 0.06209 0.09728 D30 1.10464 0.00046 -0.00474 0.03956 0.03450 1.13914 D31 -2.04284 0.00072 -0.00452 0.04075 0.03596 -2.00688 D32 0.95189 0.00037 -0.00672 0.05778 0.05077 1.00266 D33 -1.06004 0.00033 -0.01156 0.12476 0.11322 -0.94682 D34 3.08468 0.00054 -0.00793 0.06821 0.06007 -3.13844 D35 1.07274 0.00050 -0.01277 0.13519 0.12251 1.19526 D36 -1.07125 0.00049 -0.00525 0.05288 0.04751 -1.02373 D37 -3.08318 0.00045 -0.01009 0.11986 0.10996 -2.97321 D38 -0.03112 0.00006 0.00688 -0.06594 -0.05906 -0.09018 D39 3.11649 -0.00020 0.00667 -0.06726 -0.06062 3.05587 D40 3.12115 0.00005 0.00366 -0.03233 -0.02897 3.09218 D41 -0.01442 -0.00021 0.00344 -0.03365 -0.03053 -0.04495 D42 3.12796 0.00116 -0.00815 0.10919 0.10108 -3.05415 D43 0.04854 -0.00161 -0.03613 0.02725 -0.00878 0.03976 D44 -0.02531 0.00118 -0.00462 0.07226 0.06755 0.04224 D45 -3.10472 -0.00160 -0.03260 -0.00968 -0.04232 3.13615 D46 -0.08284 0.00269 0.03619 0.08175 0.11775 0.03490 D47 -3.10341 -0.00230 -0.03224 -0.06743 -0.09952 3.08025 D48 3.05213 0.00298 0.03643 0.08319 0.11946 -3.11160 D49 0.03156 -0.00201 -0.03200 -0.06599 -0.09780 -0.06625 D50 0.01816 -0.00052 0.00851 -0.08560 -0.07738 -0.05922 D51 1.95785 -0.00057 0.00843 -0.08084 -0.07238 1.88547 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.198180 0.001800 NO RMS Displacement 0.053336 0.001200 NO Predicted change in Energy=-9.262786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037863 1.501971 -0.614254 2 6 0 1.326287 2.647830 -0.658671 3 1 0 1.778658 0.580272 -1.125275 4 1 0 0.402644 2.797942 -1.198296 5 6 0 1.920239 3.810731 0.092532 6 1 0 1.340343 4.750749 0.030994 7 6 0 3.313624 1.550005 0.156539 8 1 0 3.847615 0.585925 0.179264 9 6 0 2.263730 3.374785 1.510035 10 6 0 3.108057 2.138292 1.527779 11 16 0 4.313569 2.890555 -0.709152 12 8 0 3.186089 4.144729 -0.525462 13 8 0 4.385751 2.550751 -2.116889 14 6 0 3.633795 1.593096 2.658160 15 6 0 1.888309 4.056391 2.599284 16 1 0 2.195351 3.794256 3.602503 17 1 0 1.281455 4.951421 2.566389 18 1 0 4.266295 0.715084 2.672780 19 1 0 3.533930 2.043016 3.635899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349557 0.000000 3 H 1.085292 2.167292 0.000000 4 H 2.166699 1.080206 2.610902 0.000000 5 C 2.417386 1.506461 3.455281 2.234966 0.000000 6 H 3.384884 2.213167 4.349938 2.490761 1.106210 7 C 1.491307 2.412322 2.222510 3.444812 2.656408 8 H 2.178076 3.363136 2.445903 4.319551 3.757882 9 C 2.840960 2.471953 3.871622 3.336382 1.522285 10 C 2.477605 2.866165 3.351631 3.896907 2.503578 11 S 2.667585 2.997553 3.454902 3.942484 2.686532 12 O 2.882789 2.391091 3.878916 3.164507 1.447704 13 O 2.978327 3.390597 3.415117 4.095126 3.542293 14 C 3.641977 4.175934 4.333789 5.173416 3.799556 15 C 4.107829 3.593632 5.095858 4.267611 2.518963 16 H 4.802125 4.497462 5.731946 5.220546 3.520775 17 H 4.752615 3.963528 5.743043 4.425227 2.798069 18 H 4.048419 4.845382 4.542217 5.852463 4.663120 19 H 4.538144 4.866500 5.281040 5.808985 4.276011 6 7 8 9 10 6 H 0.000000 7 C 3.762229 0.000000 8 H 4.863554 1.102322 0.000000 9 C 2.221145 2.502809 3.472374 0.000000 10 C 3.491434 1.506201 2.185242 1.497370 0.000000 11 S 3.584440 1.883185 2.513507 3.059593 2.650099 12 O 2.020812 2.685885 3.687728 2.363643 2.871877 13 O 4.327575 2.705443 3.069601 4.282124 3.884100 14 C 4.704539 2.522395 2.684219 2.523823 1.360661 15 C 2.716342 3.778955 4.662565 1.338653 2.512969 16 H 3.794942 4.261674 4.974125 2.135193 2.807085 17 H 2.544005 4.637534 5.598312 2.136944 3.511250 18 H 5.641526 2.817117 2.531718 3.526506 2.162883 19 H 5.013879 3.521015 3.764284 2.811817 2.152816 11 12 13 14 15 11 S 0.000000 12 O 1.696439 0.000000 13 O 1.449966 2.551978 0.000000 14 C 3.672095 4.104475 4.927842 0.000000 15 C 4.264600 3.384682 5.544949 3.019604 0.000000 16 H 4.888138 4.259635 6.249448 2.793923 1.081405 17 H 4.916305 3.719936 6.110071 4.101252 1.081865 18 H 4.021489 4.812282 5.130777 1.082209 4.101774 19 H 4.495068 4.674946 5.837634 1.080914 2.799343 16 17 18 19 16 H 0.000000 17 H 1.802156 0.000000 18 H 3.825505 5.183352 0.000000 19 H 2.204485 3.830968 1.796485 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 0.586772 -0.059174 1.719952 2 6 0 0.251850 -1.318685 1.369573 3 1 0 1.068027 0.228410 2.649225 4 1 0 0.408220 -2.204195 1.968125 5 6 0 -0.359247 -1.471416 0.001122 6 1 0 -0.609330 -2.510420 -0.284586 7 6 0 0.319732 0.998851 0.703454 8 1 0 0.592107 2.011302 1.043848 9 6 0 -1.506295 -0.482657 -0.153757 10 6 0 -1.089659 0.916661 0.178572 11 16 0 1.335110 0.458468 -0.787647 12 8 0 0.628852 -1.072089 -0.978698 13 8 0 2.704255 0.272389 -0.348082 14 6 0 -1.893583 2.004438 0.030768 15 6 0 -2.724313 -0.832590 -0.584999 16 1 0 -3.518363 -0.122402 -0.770886 17 1 0 -3.005745 -1.849267 -0.824992 18 1 0 -1.587891 3.020345 0.244453 19 1 0 -2.885183 1.955776 -0.396710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6544532 0.9813535 0.8677950 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1272145789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.011746 -0.006204 -0.006011 Ang= -1.67 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) = -0.320884108411E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 -0.004875132 0.006426785 -0.000948442 2 6 0.001576696 -0.007475532 0.001053432 3 1 -0.000484172 0.001219349 0.000304918 4 1 0.000237544 -0.000843026 -0.000208418 5 6 0.000288242 -0.002039322 -0.002150229 6 1 -0.000114089 0.000927961 -0.000481122 7 6 -0.000389551 0.002404475 0.004214244 8 1 0.001531582 -0.000132657 -0.001285288 9 6 0.005243057 -0.004347931 0.010247080 10 6 0.004800977 -0.007143046 0.025509955 11 16 -0.000779037 0.001070250 0.003515474 12 8 -0.000179498 0.003249955 0.002150228 13 8 0.002351004 -0.003836522 -0.005762753 14 6 -0.004331356 0.014539603 -0.025873499 15 6 0.003645024 -0.001347952 -0.006740308 16 1 -0.001839906 -0.001504686 0.000023981 17 1 -0.000079860 -0.000790736 -0.000582455 18 1 -0.003752539 0.000702231 -0.001750681 19 1 -0.002848986 -0.001079199 -0.001236116 ------------------------------------------------------------------- Cartesian Forces: Max 0.025873499 RMS 0.006098559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033874968 RMS 0.003848991 Search for a local minimum. Step number 19 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 13 12 15 14 16 17 19 18 DE= 1.28D-03 DEPred=-9.26D-04 R=-1.39D+00 Trust test=-1.39D+00 RLast= 4.24D-01 DXMaxT set to 1.88D-01 ITU= -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72484. Iteration 1 RMS(Cart)= 0.03846505 RMS(Int)= 0.00134225 Iteration 2 RMS(Cart)= 0.00146319 RMS(Int)= 0.00021173 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00021172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55029 -0.00851 -0.00701 0.00000 -0.00702 2.54327 R2 2.05091 -0.00106 -0.00102 0.00000 -0.00102 2.04989 R3 2.81816 0.00138 0.00046 0.00000 0.00045 2.81862 R4 2.04129 -0.00022 -0.00068 0.00000 -0.00068 2.04061 R5 2.84680 0.00116 0.00119 0.00000 0.00119 2.84799 R6 2.09043 0.00088 0.00156 0.00000 0.00156 2.09199 R7 2.87670 0.00216 0.01008 0.00000 0.01008 2.88678 R8 2.73576 0.00073 0.00153 0.00000 0.00152 2.73729 R9 2.08309 0.00083 0.00258 0.00000 0.00258 2.08567 R10 2.84631 -0.00228 -0.00138 0.00000 -0.00136 2.84495 R11 3.55870 -0.00044 0.00615 0.00000 0.00615 3.56485 R12 2.82962 -0.00953 -0.00882 0.00000 -0.00880 2.82082 R13 2.52969 -0.00828 -0.00782 0.00000 -0.00782 2.52187 R14 2.57128 -0.03387 -0.03072 0.00000 -0.03072 2.54055 R15 3.20580 0.00147 -0.00464 0.00000 -0.00465 3.20115 R16 2.74004 0.00661 0.00620 0.00000 0.00620 2.74623 R17 2.04508 -0.00279 -0.00274 0.00000 -0.00274 2.04233 R18 2.04263 -0.00130 -0.00052 0.00000 -0.00052 2.04212 R19 2.04356 -0.00014 0.00032 0.00000 0.00032 2.04388 R20 2.04443 -0.00059 -0.00054 0.00000 -0.00054 2.04388 A1 2.18910 -0.00109 -0.00477 0.00000 -0.00480 2.18430 A2 2.02720 0.00052 0.00248 0.00000 0.00253 2.02973 A3 2.06580 0.00059 0.00224 0.00000 0.00222 2.06802 A4 2.19602 -0.00069 -0.00141 0.00000 -0.00141 2.19461 A5 2.01654 -0.00039 -0.00475 0.00000 -0.00466 2.01188 A6 2.07026 0.00108 0.00528 0.00000 0.00528 2.07554 A7 2.00595 -0.00007 -0.00094 0.00000 -0.00095 2.00499 A8 1.90946 -0.00117 -0.00097 0.00000 -0.00099 1.90847 A9 1.88596 0.00148 -0.00359 0.00000 -0.00353 1.88243 A10 1.99702 0.00047 -0.00257 0.00000 -0.00258 1.99445 A11 1.81169 -0.00099 -0.00214 0.00000 -0.00218 1.80951 A12 1.84031 0.00048 0.01126 0.00000 0.01129 1.85160 A13 1.97893 0.00055 0.00012 0.00000 0.00011 1.97904 A14 1.94590 -0.00116 -0.00658 0.00000 -0.00655 1.93935 A15 1.81272 0.00101 0.01017 0.00000 0.01019 1.82292 A16 1.97028 0.00022 0.01641 0.00000 0.01638 1.98666 A17 1.95501 -0.00198 -0.02411 0.00000 -0.02416 1.93086 A18 1.78538 0.00143 0.00281 0.00000 0.00283 1.78821 A19 1.95492 -0.00050 0.00456 0.00000 0.00469 1.95962 A20 2.15147 -0.00131 -0.01314 0.00000 -0.01316 2.13830 A21 2.17603 0.00184 0.00910 0.00000 0.00907 2.18510 A22 1.97001 0.00146 -0.00574 0.00000 -0.00562 1.96440 A23 2.14968 -0.00260 -0.00475 0.00000 -0.00481 2.14486 A24 2.16348 0.00113 0.01049 0.00000 0.01043 2.17391 A25 1.69471 -0.00155 0.00245 0.00000 0.00265 1.69736 A26 1.88170 -0.00067 -0.01557 0.00000 -0.01557 1.86612 A27 1.88753 0.00278 0.04488 0.00000 0.04481 1.93234 A28 2.04518 -0.00129 -0.00613 0.00000 -0.00591 2.03927 A29 2.16775 -0.00177 -0.00890 0.00000 -0.00771 2.16004 A30 2.15194 -0.00016 -0.00035 0.00000 0.00083 2.15278 A31 1.96003 0.00224 0.00774 0.00000 0.00892 1.96895 A32 2.15533 0.00020 -0.00047 0.00000 -0.00016 2.15517 A33 2.15773 -0.00071 -0.00296 0.00000 -0.00265 2.15508 A34 1.96927 0.00059 0.00298 0.00000 0.00328 1.97256 D1 0.01111 -0.00011 -0.00307 0.00000 -0.00306 0.00804 D2 -3.10103 -0.00002 0.01990 0.00000 0.01990 -3.08113 D3 3.10154 0.00032 -0.00410 0.00000 -0.00409 3.09745 D4 -0.01060 0.00041 0.01886 0.00000 0.01888 0.00828 D5 3.12224 0.00008 0.02161 0.00000 0.02162 -3.13933 D6 0.87545 0.00032 0.00454 0.00000 0.00456 0.88001 D7 -1.03470 -0.00137 -0.00112 0.00000 -0.00117 -1.03587 D8 -0.06673 0.00043 0.02043 0.00000 0.02045 -0.04628 D9 -2.31352 0.00067 0.00336 0.00000 0.00339 -2.31013 D10 2.05952 -0.00102 -0.00230 0.00000 -0.00234 2.05718 D11 3.11911 0.00006 -0.00384 0.00000 -0.00380 3.11531 D12 -0.88947 -0.00040 -0.00910 0.00000 -0.00910 -0.89856 D13 1.10572 0.00035 0.00175 0.00000 0.00182 1.10754 D14 0.00472 0.00018 0.01759 0.00000 0.01760 0.02232 D15 2.27933 -0.00029 0.01233 0.00000 0.01230 2.29164 D16 -2.00866 0.00046 0.02318 0.00000 0.02322 -1.98545 D17 0.91430 0.00050 -0.02222 0.00000 -0.02221 0.89208 D18 -2.26739 0.00122 -0.00062 0.00000 -0.00055 -2.26794 D19 -3.08947 -0.00025 -0.02657 0.00000 -0.02660 -3.11608 D20 0.01202 0.00047 -0.00497 0.00000 -0.00494 0.00708 D21 -1.11015 -0.00091 -0.02352 0.00000 -0.02359 -1.13374 D22 1.99135 -0.00019 -0.00192 0.00000 -0.00192 1.98943 D23 -0.93203 0.00029 -0.04956 0.00000 -0.04956 -0.98160 D24 -3.06931 0.00017 -0.04555 0.00000 -0.04553 -3.11484 D25 1.10843 -0.00011 -0.04671 0.00000 -0.04668 1.06175 D26 -0.78852 -0.00047 -0.03548 0.00000 -0.03547 -0.82399 D27 2.34866 -0.00049 -0.03654 0.00000 -0.03654 2.31212 D28 -3.03989 -0.00041 -0.04394 0.00000 -0.04391 -3.08380 D29 0.09728 -0.00044 -0.04500 0.00000 -0.04498 0.05230 D30 1.13914 0.00096 -0.02500 0.00000 -0.02494 1.11420 D31 -2.00688 0.00093 -0.02607 0.00000 -0.02601 -2.03289 D32 1.00266 0.00020 -0.03680 0.00000 -0.03675 0.96591 D33 -0.94682 -0.00202 -0.08207 0.00000 -0.08207 -1.02889 D34 -3.13844 0.00042 -0.04354 0.00000 -0.04350 3.10124 D35 1.19526 -0.00181 -0.08880 0.00000 -0.08882 1.10644 D36 -1.02373 0.00056 -0.03444 0.00000 -0.03442 -1.05815 D37 -2.97321 -0.00167 -0.07971 0.00000 -0.07975 -3.05296 D38 -0.09018 0.00029 0.04281 0.00000 0.04281 -0.04737 D39 3.05587 0.00033 0.04394 0.00000 0.04394 3.09982 D40 3.09218 -0.00036 0.02100 0.00000 0.02106 3.11324 D41 -0.04495 -0.00032 0.02213 0.00000 0.02220 -0.02276 D42 -3.05415 -0.00238 -0.07327 0.00000 -0.07328 -3.12743 D43 0.03976 0.00002 0.00637 0.00000 0.00636 0.04612 D44 0.04224 -0.00163 -0.04896 0.00000 -0.04895 -0.00671 D45 3.13615 0.00076 0.03067 0.00000 0.03069 -3.11635 D46 0.03490 -0.00198 -0.08535 0.00000 -0.08537 -0.05047 D47 3.08025 0.00231 0.07214 0.00000 0.07217 -3.13077 D48 -3.11160 -0.00201 -0.08659 0.00000 -0.08662 3.08497 D49 -0.06625 0.00228 0.07089 0.00000 0.07092 0.00467 D50 -0.05922 -0.00049 0.05609 0.00000 0.05615 -0.00307 D51 1.88547 -0.00110 0.05247 0.00000 0.05246 1.93792 Item Value Threshold Converged? Maximum Force 0.033875 0.000450 NO RMS Force 0.003849 0.000300 NO Maximum Displacement 0.142100 0.001800 NO RMS Displacement 0.038608 0.001200 NO Predicted change in Energy=-1.962645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042320 1.502227 -0.595564 2 6 0 1.308790 2.630115 -0.628601 3 1 0 1.791103 0.578677 -1.106088 4 1 0 0.376811 2.761153 -1.158042 5 6 0 1.907337 3.808343 0.095859 6 1 0 1.311266 4.739671 0.042479 7 6 0 3.328621 1.572373 0.156249 8 1 0 3.891742 0.623167 0.150627 9 6 0 2.291277 3.388868 1.513692 10 6 0 3.122276 2.148981 1.531537 11 16 0 4.307659 2.931158 -0.711988 12 8 0 3.146247 4.156031 -0.569271 13 8 0 4.457643 2.524060 -2.098962 14 6 0 3.633317 1.589423 2.642010 15 6 0 1.927733 4.086779 2.591510 16 1 0 2.201384 3.811292 3.600978 17 1 0 1.305233 4.970197 2.548198 18 1 0 4.191099 0.663735 2.646009 19 1 0 3.481748 1.991551 3.633527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345842 0.000000 3 H 1.084753 2.160791 0.000000 4 H 2.162220 1.079844 2.601176 0.000000 5 C 2.411319 1.507090 3.448032 2.238612 0.000000 6 H 3.379732 2.213726 4.343192 2.495794 1.107034 7 C 1.491548 2.411333 2.223711 3.442926 2.650142 8 H 2.179428 3.362540 2.448265 4.317214 3.753159 9 C 2.840837 2.475965 3.874351 3.346246 1.527618 10 C 2.471671 2.861192 3.345885 3.891808 2.508133 11 S 2.680887 3.015094 3.467353 3.959726 2.680226 12 O 2.874373 2.389181 3.862907 3.156281 1.448510 13 O 3.022934 3.476849 3.446846 4.194607 3.601483 14 C 3.608429 4.145282 4.296930 5.139861 3.792822 15 C 4.104933 3.588046 5.098791 4.268697 2.511218 16 H 4.792500 4.481210 5.724911 5.203857 3.517433 17 H 4.738497 3.945637 5.733701 4.413395 2.779641 18 H 3.978456 4.785125 4.454823 5.780895 4.648375 19 H 4.494063 4.826515 5.226706 5.761255 4.277219 6 7 8 9 10 6 H 0.000000 7 C 3.756920 0.000000 8 H 4.859646 1.103688 0.000000 9 C 2.224760 2.493670 3.473980 0.000000 10 C 3.494099 1.505481 2.197066 1.492715 0.000000 11 S 3.580267 1.886437 2.498782 3.037918 2.655248 12 O 2.020404 2.689782 3.681731 2.378707 2.905550 13 O 4.403907 2.695621 2.999048 4.300268 3.886440 14 C 4.698249 2.504424 2.684665 2.512404 1.344402 15 C 2.702565 3.770307 4.670315 1.334517 2.511082 16 H 3.783796 4.260233 4.992632 2.131499 2.809610 17 H 2.516308 4.621767 5.597771 2.131452 3.506352 18 H 5.628949 2.787184 2.513601 3.509675 2.142518 19 H 5.015854 3.505798 3.764460 2.804179 2.138309 11 12 13 14 15 11 S 0.000000 12 O 1.693977 0.000000 13 O 1.453245 2.592883 0.000000 14 C 3.674819 4.139691 4.902028 0.000000 15 C 4.232329 3.388231 5.553653 3.024624 0.000000 16 H 4.879827 4.289824 6.263944 2.811895 1.081575 17 H 4.878633 3.710905 6.125143 4.105899 1.081577 18 H 4.053509 4.860645 5.103587 1.080757 4.104026 19 H 4.522001 4.739309 5.839295 1.080641 2.809047 16 17 18 19 16 H 0.000000 17 H 1.804021 0.000000 18 H 3.844223 5.184921 0.000000 19 H 2.225276 3.845451 1.800407 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 0.556250 -0.034986 1.728152 2 6 0 0.195314 -1.292901 1.414041 3 1 0 1.036027 0.264385 2.653830 4 1 0 0.328419 -2.162372 2.040432 5 6 0 -0.382366 -1.470788 0.033474 6 1 0 -0.652755 -2.512061 -0.227608 7 6 0 0.325816 1.000008 0.679153 8 1 0 0.640573 2.012414 0.985894 9 6 0 -1.506019 -0.457999 -0.179323 10 6 0 -1.083141 0.934498 0.152826 11 16 0 1.339676 0.407539 -0.797233 12 8 0 0.648880 -1.133793 -0.926290 13 8 0 2.720361 0.316501 -0.353003 14 6 0 -1.860987 2.021875 0.011455 15 6 0 -2.710954 -0.808286 -0.633598 16 1 0 -3.513379 -0.102902 -0.801979 17 1 0 -2.995140 -1.830365 -0.844317 18 1 0 -1.559628 3.017947 0.303103 19 1 0 -2.876332 1.982149 -0.356351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6434465 0.9808396 0.8683476 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 350.9998210773 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 Lowest energy guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003173 -0.001758 -0.001672 Ang= -0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.008575 0.004446 0.004336 Ang= 1.21 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) = -0.335943572676E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001995840 0.002481761 -0.001101624 2 6 0.001172000 -0.002776418 0.000225502 3 1 -0.000317060 0.000354298 0.000482853 4 1 -0.000217147 -0.000441202 0.000250086 5 6 0.000409139 -0.001679784 -0.001081745 6 1 0.000136463 0.000550831 -0.000361918 7 6 0.000400975 0.002126998 0.001179624 8 1 0.000445125 0.000051309 0.000025871 9 6 0.003950866 -0.002398209 0.002571542 10 6 0.001345013 -0.000772217 0.008976477 11 16 0.000632992 -0.001210614 0.001338307 12 8 -0.000846159 0.002053557 0.002108908 13 8 0.000469100 -0.001286916 -0.002452205 14 6 -0.006790046 0.002345129 -0.008963581 15 6 -0.001808190 -0.002549223 -0.001613555 16 1 0.000243496 0.000243856 0.000010698 17 1 0.001095924 0.000558804 -0.000212087 18 1 0.000885436 0.001710952 -0.000802699 19 1 0.000787914 0.000637088 -0.000580456 ------------------------------------------------------------------- Cartesian Forces: Max 0.008976477 RMS 0.002353588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012444719 RMS 0.001500780 Search for a local minimum. Step number 20 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 13 12 15 14 16 17 19 18 20 ITU= 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.01036 0.01411 0.01522 0.01761 Eigenvalues --- 0.01896 0.02160 0.02547 0.03315 0.04360 Eigenvalues --- 0.04570 0.05205 0.06319 0.06643 0.08432 Eigenvalues --- 0.09011 0.09302 0.10289 0.13142 0.13572 Eigenvalues --- 0.15341 0.15707 0.15942 0.15997 0.16025 Eigenvalues --- 0.16040 0.16166 0.18941 0.21271 0.23241 Eigenvalues --- 0.24896 0.32442 0.33717 0.34232 0.35575 Eigenvalues --- 0.36940 0.37122 0.37176 0.37230 0.37280 Eigenvalues --- 0.37623 0.39828 0.40581 0.45148 0.47318 Eigenvalues --- 0.53858 0.60851 0.69498 0.71480 0.88841 Eigenvalues --- 1.13633 RFO step: Lambda=-5.92241657D-04 EMin= 2.48410568D-03 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.02034306 RMS(Int)= 0.00060959 Iteration 2 RMS(Cart)= 0.00064295 RMS(Int)= 0.00004265 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54327 -0.00361 0.00000 -0.00328 -0.00328 2.53999 R2 2.04989 -0.00046 0.00000 -0.00068 -0.00068 2.04920 R3 2.81862 0.00069 0.00000 0.00125 0.00126 2.81987 R4 2.04061 0.00001 0.00000 0.00018 0.00018 2.04079 R5 2.84799 0.00025 0.00000 0.00052 0.00052 2.84851 R6 2.09199 0.00041 0.00000 0.00085 0.00085 2.09284 R7 2.88678 0.00043 0.00000 0.00053 0.00053 2.88731 R8 2.73729 -0.00032 0.00000 -0.00097 -0.00097 2.73632 R9 2.08567 0.00018 0.00000 -0.00033 -0.00033 2.08534 R10 2.84495 -0.00098 0.00000 -0.00044 -0.00044 2.84451 R11 3.56485 -0.00087 0.00000 0.00065 0.00066 3.56550 R12 2.82082 -0.00530 0.00000 -0.01128 -0.01128 2.80954 R13 2.52187 -0.00225 0.00000 -0.00106 -0.00106 2.52081 R14 2.54055 -0.01244 -0.00001 -0.00980 -0.00980 2.53075 R15 3.20115 0.00131 0.00000 0.00178 0.00178 3.20293 R16 2.74623 0.00275 0.00000 0.00479 0.00479 2.75102 R17 2.04233 -0.00101 0.00000 -0.00081 -0.00081 2.04152 R18 2.04212 -0.00041 0.00000 0.00022 0.00022 2.04233 R19 2.04388 0.00001 0.00000 0.00042 0.00042 2.04430 R20 2.04388 -0.00017 0.00000 -0.00002 -0.00002 2.04386 A1 2.18430 -0.00026 0.00000 0.00117 0.00114 2.18544 A2 2.02973 0.00003 0.00000 -0.00192 -0.00192 2.02781 A3 2.06802 0.00025 0.00000 0.00122 0.00120 2.06922 A4 2.19461 -0.00022 0.00000 0.00058 0.00056 2.19517 A5 2.01188 -0.00025 0.00000 -0.00194 -0.00194 2.00994 A6 2.07554 0.00048 0.00000 0.00183 0.00181 2.07736 A7 2.00499 -0.00001 0.00000 -0.00090 -0.00090 2.00409 A8 1.90847 -0.00048 0.00000 -0.00023 -0.00023 1.90825 A9 1.88243 0.00091 0.00000 0.00635 0.00635 1.88877 A10 1.99445 0.00018 0.00000 -0.00021 -0.00022 1.99423 A11 1.80951 -0.00057 0.00000 -0.00310 -0.00310 1.80641 A12 1.85160 0.00005 0.00000 -0.00157 -0.00158 1.85002 A13 1.97904 0.00016 0.00000 -0.00083 -0.00084 1.97820 A14 1.93935 -0.00064 0.00000 -0.00066 -0.00066 1.93869 A15 1.82292 0.00073 0.00000 0.00339 0.00339 1.82630 A16 1.98666 0.00005 0.00000 -0.00175 -0.00175 1.98491 A17 1.93086 -0.00086 0.00000 -0.00176 -0.00176 1.92910 A18 1.78821 0.00064 0.00000 0.00233 0.00233 1.79055 A19 1.95962 -0.00004 0.00000 -0.00119 -0.00120 1.95842 A20 2.13830 -0.00036 0.00000 -0.00170 -0.00171 2.13659 A21 2.18510 0.00041 0.00000 0.00301 0.00300 2.18810 A22 1.96440 0.00071 0.00000 0.00075 0.00074 1.96514 A23 2.14486 -0.00101 0.00000 -0.00414 -0.00415 2.14071 A24 2.17391 0.00030 0.00000 0.00342 0.00342 2.17733 A25 1.69736 -0.00097 0.00000 -0.00386 -0.00387 1.69349 A26 1.86612 -0.00003 0.00000 0.00024 0.00024 1.86636 A27 1.93234 0.00091 0.00001 0.00548 0.00549 1.93783 A28 2.03927 -0.00053 0.00000 -0.00045 -0.00046 2.03881 A29 2.16004 -0.00056 0.00000 -0.00066 -0.00089 2.15915 A30 2.15278 0.00006 0.00000 0.00287 0.00264 2.15541 A31 1.96895 0.00061 0.00000 -0.00021 -0.00045 1.96850 A32 2.15517 0.00019 0.00000 0.00212 0.00203 2.15720 A33 2.15508 -0.00018 0.00000 -0.00006 -0.00014 2.15493 A34 1.97256 0.00003 0.00000 -0.00144 -0.00152 1.97104 D1 0.00804 -0.00010 0.00000 -0.00061 -0.00062 0.00742 D2 -3.08113 -0.00035 0.00000 -0.01151 -0.01151 -3.09264 D3 3.09745 0.00030 0.00000 0.01014 0.01014 3.10759 D4 0.00828 0.00006 0.00000 -0.00075 -0.00075 0.00753 D5 -3.13933 -0.00022 0.00000 -0.00128 -0.00127 -3.14060 D6 0.88001 0.00013 0.00000 0.00245 0.00245 0.88246 D7 -1.03587 -0.00070 0.00000 -0.00167 -0.00167 -1.03754 D8 -0.04628 0.00014 0.00000 0.00874 0.00874 -0.03755 D9 -2.31013 0.00050 0.00000 0.01246 0.01246 -2.29767 D10 2.05718 -0.00034 0.00000 0.00835 0.00834 2.06552 D11 3.11531 0.00005 0.00000 -0.00101 -0.00101 3.11429 D12 -0.89856 -0.00014 0.00000 -0.00228 -0.00228 -0.90085 D13 1.10754 0.00016 0.00000 -0.00085 -0.00085 1.10668 D14 0.02232 -0.00016 0.00000 -0.01109 -0.01109 0.01123 D15 2.29164 -0.00035 0.00000 -0.01236 -0.01236 2.27928 D16 -1.98545 -0.00005 0.00000 -0.01093 -0.01093 -1.99638 D17 0.89208 0.00037 0.00000 0.00413 0.00413 0.89621 D18 -2.26794 0.00057 0.00000 0.01053 0.01052 -2.25742 D19 -3.11608 0.00008 0.00000 0.00249 0.00249 -3.11358 D20 0.00708 0.00028 0.00000 0.00890 0.00889 0.01598 D21 -1.13374 -0.00049 0.00000 -0.00234 -0.00234 -1.13607 D22 1.98943 -0.00028 0.00000 0.00407 0.00406 1.99349 D23 -0.98160 0.00026 -0.00001 0.00578 0.00577 -0.97583 D24 -3.11484 0.00013 -0.00001 0.00537 0.00537 -3.10948 D25 1.06175 0.00018 -0.00001 0.00781 0.00780 1.06956 D26 -0.82399 -0.00032 -0.00001 -0.00222 -0.00223 -0.82621 D27 2.31212 -0.00013 -0.00001 0.00304 0.00303 2.31514 D28 -3.08380 -0.00001 -0.00001 0.00103 0.00103 -3.08278 D29 0.05230 0.00017 -0.00001 0.00630 0.00628 0.05858 D30 1.11420 0.00059 0.00000 0.00255 0.00255 1.11674 D31 -2.03289 0.00077 0.00000 0.00782 0.00780 -2.02509 D32 0.96591 0.00032 -0.00001 0.00572 0.00572 0.97163 D33 -1.02889 -0.00028 -0.00002 0.00124 0.00123 -1.02766 D34 3.10124 0.00049 -0.00001 0.00583 0.00582 3.10707 D35 1.10644 -0.00011 -0.00002 0.00135 0.00133 1.10777 D36 -1.05815 0.00050 -0.00001 0.00426 0.00425 -1.05390 D37 -3.05296 -0.00010 -0.00001 -0.00022 -0.00024 -3.05320 D38 -0.04737 0.00013 0.00001 -0.00113 -0.00112 -0.04849 D39 3.09982 -0.00005 0.00001 -0.00647 -0.00647 3.09334 D40 3.11324 -0.00007 0.00000 -0.00768 -0.00768 3.10556 D41 -0.02276 -0.00025 0.00000 -0.01302 -0.01303 -0.03579 D42 -3.12743 0.00017 -0.00001 -0.04231 -0.04232 3.11343 D43 0.04612 -0.00116 0.00000 -0.06801 -0.06801 -0.02189 D44 -0.00671 0.00040 -0.00001 -0.03511 -0.03512 -0.04183 D45 -3.11635 -0.00094 0.00001 -0.06081 -0.06080 3.10604 D46 -0.05047 0.00136 -0.00002 0.07688 0.07686 0.02639 D47 -3.13077 -0.00099 0.00001 0.03363 0.03364 -3.09713 D48 3.08497 0.00156 -0.00002 0.08276 0.08275 -3.11547 D49 0.00467 -0.00079 0.00001 0.03952 0.03953 0.04420 D50 -0.00307 -0.00052 0.00001 -0.00788 -0.00786 -0.01092 D51 1.93792 -0.00073 0.00001 -0.00783 -0.00782 1.93011 Item Value Threshold Converged? Maximum Force 0.012445 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.107745 0.001800 NO RMS Displacement 0.020320 0.001200 NO Predicted change in Energy=-3.048214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037599 1.502760 -0.594741 2 6 0 1.307819 2.630984 -0.628722 3 1 0 1.780205 0.576185 -1.095851 4 1 0 0.371445 2.761703 -1.150624 5 6 0 1.911490 3.806791 0.095993 6 1 0 1.318809 4.740750 0.041547 7 6 0 3.324379 1.573291 0.157535 8 1 0 3.885290 0.622968 0.154499 9 6 0 2.291008 3.385898 1.514898 10 6 0 3.116768 2.149684 1.532471 11 16 0 4.311032 2.926751 -0.711150 12 8 0 3.153109 4.155505 -0.562402 13 8 0 4.462039 2.516552 -2.099755 14 6 0 3.630483 1.590424 2.635567 15 6 0 1.918572 4.081048 2.590768 16 1 0 2.154941 3.787185 3.604698 17 1 0 1.343218 4.995488 2.540295 18 1 0 4.248115 0.704106 2.626489 19 1 0 3.457284 1.969727 3.632645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344107 0.000000 3 H 1.084391 2.159528 0.000000 4 H 2.161021 1.079938 2.600787 0.000000 5 C 2.408646 1.507366 3.445946 2.240090 0.000000 6 H 3.377292 2.213706 4.341678 2.497078 1.107481 7 C 1.492212 2.409030 2.224785 3.441427 2.643589 8 H 2.179302 3.359898 2.448866 4.315627 3.746470 9 C 2.839190 2.476218 3.869291 3.343553 1.527899 10 C 2.471467 2.859143 3.342211 3.887205 2.502433 11 S 2.685107 3.018867 3.475377 3.967458 2.680252 12 O 2.877927 2.394505 3.870525 3.166440 1.447999 13 O 3.028325 3.482260 3.459058 4.206413 3.604348 14 C 3.602757 4.139216 4.286687 5.131127 3.783736 15 C 4.099903 3.583408 5.088650 4.258202 2.509814 16 H 4.782014 4.469481 5.704920 5.181270 3.517196 17 H 4.744446 3.954087 5.739578 4.422332 2.776787 18 H 3.987549 4.791095 4.467969 5.790410 4.635718 19 H 4.483788 4.818372 5.207036 5.747111 4.274598 6 7 8 9 10 6 H 0.000000 7 C 3.750808 0.000000 8 H 4.853423 1.103515 0.000000 9 C 2.225210 2.489143 3.467882 0.000000 10 C 3.488429 1.505251 2.195517 1.486746 0.000000 11 S 3.579182 1.886784 2.497604 3.040823 2.657807 12 O 2.017901 2.686163 3.678159 2.377118 2.900540 13 O 4.405919 2.698031 2.999994 4.305212 3.890683 14 C 4.690132 2.496925 2.675181 2.504760 1.339214 15 C 2.700639 3.766398 4.664944 1.333955 2.507156 16 H 3.782123 4.260498 4.991017 2.132325 2.810809 17 H 2.511818 4.616706 5.592235 2.130851 3.501399 18 H 5.617584 2.775699 2.499792 3.501129 2.136940 19 H 5.014741 3.500173 3.754258 2.801891 2.135197 11 12 13 14 15 11 S 0.000000 12 O 1.694918 0.000000 13 O 1.455778 2.600561 0.000000 14 C 3.667346 4.127291 4.896169 0.000000 15 C 4.237797 3.387050 5.560384 3.022558 0.000000 16 H 4.900573 4.300782 6.283152 2.818191 1.081795 17 H 4.864102 3.688903 6.115737 4.103063 1.081565 18 H 4.010479 4.824958 5.066370 1.080328 4.102655 19 H 4.529165 4.740102 5.845422 1.080756 2.812618 16 17 18 19 16 H 0.000000 17 H 1.803288 0.000000 18 H 3.852745 5.182839 0.000000 19 H 2.236075 3.849381 1.799878 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 0.550452 -0.049095 1.730552 2 6 0 0.185877 -1.302043 1.408327 3 1 0 1.019395 0.245520 2.662860 4 1 0 0.304804 -2.174646 2.033377 5 6 0 -0.388199 -1.466567 0.024304 6 1 0 -0.661491 -2.505389 -0.245281 7 6 0 0.326997 0.991326 0.684470 8 1 0 0.643294 2.001126 0.997526 9 6 0 -1.508714 -0.448723 -0.182857 10 6 0 -1.081416 0.934303 0.156360 11 16 0 1.344382 0.407769 -0.793482 12 8 0 0.641234 -1.127813 -0.936017 13 8 0 2.725979 0.310137 -0.345209 14 6 0 -1.845644 2.025203 0.017116 15 6 0 -2.715782 -0.795578 -0.632428 16 1 0 -3.530186 -0.095447 -0.762218 17 1 0 -2.984142 -1.808528 -0.900191 18 1 0 -1.509800 3.025894 0.247194 19 1 0 -2.871126 1.995626 -0.322806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6460459 0.9803764 0.8688538 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0805518766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002618 0.000720 0.002135 Ang= -0.40 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) = -0.338161541663E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779103 0.000925799 -0.000383815 2 6 0.000277126 -0.001074072 0.000644801 3 1 -0.000062083 0.000258424 0.000153015 4 1 -0.000033077 -0.000170198 0.000073022 5 6 0.000730047 0.000130561 -0.001252538 6 1 0.000005439 0.000403080 -0.000289546 7 6 0.001572422 0.001894103 -0.000466612 8 1 0.000494051 -0.000165108 -0.000107572 9 6 -0.000032436 -0.001115536 0.002019733 10 6 -0.000044531 -0.001391970 0.004165618 11 16 0.000156986 -0.001802291 -0.000388336 12 8 -0.000364448 0.001399441 0.001068997 13 8 -0.000039389 -0.000500878 -0.000148115 14 6 -0.001754257 0.001131173 -0.003438454 15 6 -0.000596605 -0.000783267 -0.000764997 16 1 0.000711061 0.000402312 -0.000173674 17 1 -0.000357780 -0.000317884 -0.000108726 18 1 -0.000772964 -0.000012291 -0.000217188 19 1 0.000889541 0.000788602 -0.000385612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165618 RMS 0.001065748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753511 RMS 0.000620502 Search for a local minimum. Step number 21 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 13 12 15 14 16 17 19 18 20 21 DE= -2.22D-04 DEPred=-3.05D-04 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 3.1534D-01 5.1237D-01 Trust test= 7.28D-01 RLast= 1.71D-01 DXMaxT set to 3.15D-01 ITU= 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.01276 0.01414 0.01513 0.01824 Eigenvalues --- 0.01888 0.02160 0.02518 0.03345 0.04281 Eigenvalues --- 0.04567 0.05234 0.06399 0.06659 0.08312 Eigenvalues --- 0.09021 0.09225 0.10108 0.13331 0.13639 Eigenvalues --- 0.15371 0.15689 0.15956 0.15996 0.16008 Eigenvalues --- 0.16039 0.16148 0.18949 0.21251 0.21683 Eigenvalues --- 0.24877 0.32618 0.33705 0.34303 0.35952 Eigenvalues --- 0.36988 0.37128 0.37177 0.37227 0.37297 Eigenvalues --- 0.37607 0.39221 0.40250 0.44066 0.47321 Eigenvalues --- 0.53835 0.62059 0.67726 0.74312 0.75251 Eigenvalues --- 1.12036 RFO step: Lambda=-5.35541588D-04 EMin= 5.49214436D-03 Quartic linear search produced a step of -0.20124. Iteration 1 RMS(Cart)= 0.03044040 RMS(Int)= 0.00064872 Iteration 2 RMS(Cart)= 0.00077459 RMS(Int)= 0.00006759 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00006759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53999 -0.00124 0.00066 -0.00275 -0.00207 2.53792 R2 2.04920 -0.00028 0.00014 -0.00040 -0.00026 2.04894 R3 2.81987 0.00028 -0.00025 0.00336 0.00312 2.82299 R4 2.04079 -0.00003 -0.00004 0.00153 0.00150 2.04229 R5 2.84851 -0.00004 -0.00010 0.00141 0.00131 2.84982 R6 2.09284 0.00035 -0.00017 0.00200 0.00183 2.09466 R7 2.88731 0.00076 -0.00011 -0.00294 -0.00308 2.88423 R8 2.73632 0.00009 0.00019 -0.00136 -0.00118 2.73514 R9 2.08534 0.00039 0.00007 -0.00053 -0.00047 2.08487 R10 2.84451 0.00025 0.00009 0.00027 0.00035 2.84487 R11 3.56550 -0.00119 -0.00013 -0.00524 -0.00534 3.56017 R12 2.80954 -0.00111 0.00227 -0.01936 -0.01714 2.79240 R13 2.52081 -0.00114 0.00021 -0.00337 -0.00315 2.51766 R14 2.53075 -0.00475 0.00197 -0.01387 -0.01189 2.51885 R15 3.20293 0.00124 -0.00036 0.00442 0.00408 3.20701 R16 2.75102 0.00028 -0.00096 0.01069 0.00972 2.76075 R17 2.04152 -0.00043 0.00016 -0.00177 -0.00161 2.03991 R18 2.04233 -0.00022 -0.00004 -0.00038 -0.00043 2.04191 R19 2.04430 -0.00012 -0.00008 -0.00040 -0.00048 2.04382 R20 2.04386 -0.00007 0.00000 -0.00073 -0.00072 2.04314 A1 2.18544 -0.00020 -0.00023 0.00335 0.00307 2.18851 A2 2.02781 0.00017 0.00039 -0.00512 -0.00478 2.02303 A3 2.06922 0.00003 -0.00024 0.00249 0.00221 2.07143 A4 2.19517 -0.00019 -0.00011 0.00014 -0.00006 2.19511 A5 2.00994 0.00007 0.00039 -0.00103 -0.00074 2.00920 A6 2.07736 0.00011 -0.00036 0.00187 0.00142 2.07878 A7 2.00409 0.00010 0.00018 -0.00323 -0.00305 2.00104 A8 1.90825 -0.00054 0.00005 -0.00252 -0.00241 1.90584 A9 1.88877 0.00019 -0.00128 0.01473 0.01341 1.90218 A10 1.99423 0.00011 0.00004 0.00390 0.00394 1.99817 A11 1.80641 -0.00020 0.00062 -0.00493 -0.00421 1.80220 A12 1.85002 0.00041 0.00032 -0.00747 -0.00725 1.84277 A13 1.97820 0.00025 0.00017 -0.00209 -0.00192 1.97628 A14 1.93869 -0.00055 0.00013 0.00224 0.00239 1.94108 A15 1.82630 0.00006 -0.00068 -0.00081 -0.00159 1.82472 A16 1.98491 0.00003 0.00035 -0.00718 -0.00685 1.97807 A17 1.92910 -0.00050 0.00035 0.00493 0.00537 1.93447 A18 1.79055 0.00074 -0.00047 0.00426 0.00379 1.79433 A19 1.95842 -0.00006 0.00024 -0.00373 -0.00364 1.95478 A20 2.13659 -0.00037 0.00034 -0.00096 -0.00054 2.13605 A21 2.18810 0.00043 -0.00060 0.00474 0.00421 2.19231 A22 1.96514 0.00014 -0.00015 0.00461 0.00433 1.96947 A23 2.14071 -0.00037 0.00084 -0.00856 -0.00769 2.13302 A24 2.17733 0.00022 -0.00069 0.00395 0.00330 2.18063 A25 1.69349 -0.00005 0.00078 -0.00631 -0.00582 1.68767 A26 1.86636 -0.00034 -0.00005 0.00672 0.00666 1.87302 A27 1.93783 0.00041 -0.00110 -0.00955 -0.01056 1.92727 A28 2.03881 -0.00045 0.00009 0.00064 0.00033 2.03914 A29 2.15915 -0.00023 0.00018 -0.00033 -0.00017 2.15898 A30 2.15541 -0.00011 -0.00053 0.00297 0.00242 2.15783 A31 1.96850 0.00034 0.00009 -0.00221 -0.00214 1.96637 A32 2.15720 -0.00001 -0.00041 0.00312 0.00271 2.15991 A33 2.15493 -0.00013 0.00003 -0.00091 -0.00089 2.15405 A34 1.97104 0.00015 0.00031 -0.00213 -0.00182 1.96921 D1 0.00742 -0.00006 0.00012 0.00038 0.00049 0.00792 D2 -3.09264 0.00002 0.00232 -0.02791 -0.02556 -3.11820 D3 3.10759 -0.00002 -0.00204 0.02123 0.01915 3.12674 D4 0.00753 0.00006 0.00015 -0.00706 -0.00690 0.00062 D5 -3.14060 0.00007 0.00026 -0.00995 -0.00965 3.13293 D6 0.88246 0.00029 -0.00049 -0.00019 -0.00064 0.88181 D7 -1.03754 -0.00036 0.00034 -0.00561 -0.00520 -1.04273 D8 -0.03755 0.00010 -0.00176 0.00948 0.00772 -0.02982 D9 -2.29767 0.00033 -0.00251 0.01924 0.01673 -2.28094 D10 2.06552 -0.00033 -0.00168 0.01382 0.01218 2.07770 D11 3.11429 -0.00013 0.00020 -0.00344 -0.00327 3.11103 D12 -0.90085 -0.00037 0.00046 -0.00301 -0.00253 -0.90338 D13 1.10668 -0.00007 0.00017 -0.00522 -0.00515 1.10153 D14 0.01123 -0.00004 0.00223 -0.02965 -0.02742 -0.01619 D15 2.27928 -0.00029 0.00249 -0.02922 -0.02669 2.25259 D16 -1.99638 0.00002 0.00220 -0.03142 -0.02931 -2.02569 D17 0.89621 0.00038 -0.00083 0.02174 0.02093 0.91714 D18 -2.25742 0.00033 -0.00212 0.02585 0.02372 -2.23370 D19 -3.11358 0.00013 -0.00050 0.01833 0.01788 -3.09570 D20 0.01598 0.00009 -0.00179 0.02244 0.02067 0.03665 D21 -1.13607 0.00020 0.00047 0.00975 0.01032 -1.12575 D22 1.99349 0.00015 -0.00082 0.01386 0.01311 2.00660 D23 -0.97583 0.00037 -0.00116 0.03813 0.03701 -0.93882 D24 -3.10948 0.00026 -0.00108 0.03731 0.03625 -3.07323 D25 1.06956 0.00004 -0.00157 0.03858 0.03699 1.10654 D26 -0.82621 -0.00015 0.00045 0.01515 0.01561 -0.81061 D27 2.31514 -0.00001 -0.00061 0.02864 0.02804 2.34318 D28 -3.08278 -0.00004 -0.00021 0.02223 0.02201 -3.06077 D29 0.05858 0.00011 -0.00126 0.03572 0.03444 0.09301 D30 1.11674 0.00007 -0.00051 0.01723 0.01664 1.13338 D31 -2.02509 0.00022 -0.00157 0.03072 0.02907 -1.99602 D32 0.97163 0.00013 -0.00115 0.03168 0.03050 1.00213 D33 -1.02766 -0.00020 -0.00025 0.04262 0.04240 -0.98527 D34 3.10707 0.00020 -0.00117 0.03137 0.03016 3.13723 D35 1.10777 -0.00013 -0.00027 0.04231 0.04206 1.14983 D36 -1.05390 0.00042 -0.00086 0.02782 0.02695 -1.02695 D37 -3.05320 0.00009 0.00005 0.03876 0.03885 -3.01435 D38 -0.04849 -0.00006 0.00023 -0.02591 -0.02565 -0.07414 D39 3.09334 -0.00021 0.00130 -0.03972 -0.03848 3.05487 D40 3.10556 -0.00001 0.00155 -0.03011 -0.02851 3.07705 D41 -0.03579 -0.00016 0.00262 -0.04393 -0.04133 -0.07713 D42 3.11343 0.00073 0.00852 0.05558 0.06411 -3.10564 D43 -0.02189 0.00042 0.01369 0.03782 0.05152 0.02963 D44 -0.04183 0.00067 0.00707 0.06018 0.06723 0.02541 D45 3.10604 0.00037 0.01223 0.04242 0.05464 -3.12251 D46 0.02639 -0.00061 -0.01547 -0.03907 -0.05454 -0.02815 D47 -3.09713 -0.00111 -0.00677 -0.07068 -0.07745 3.10861 D48 -3.11547 -0.00044 -0.01665 -0.02392 -0.04057 3.12715 D49 0.04420 -0.00095 -0.00795 -0.05552 -0.06347 -0.01928 D50 -0.01092 -0.00038 0.00158 -0.04532 -0.04366 -0.05458 D51 1.93011 -0.00066 0.00157 -0.04347 -0.04186 1.88825 Item Value Threshold Converged? Maximum Force 0.004754 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.142655 0.001800 NO RMS Displacement 0.030451 0.001200 NO Predicted change in Energy=-2.975228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034903 1.507688 -0.599316 2 6 0 1.320486 2.644255 -0.638043 3 1 0 1.762652 0.577931 -1.086178 4 1 0 0.379519 2.781769 -1.151512 5 6 0 1.932188 3.810241 0.097172 6 1 0 1.351417 4.752292 0.034686 7 6 0 3.318809 1.569309 0.161875 8 1 0 3.864887 0.610724 0.172497 9 6 0 2.285813 3.378123 1.517637 10 6 0 3.111132 2.152522 1.534128 11 16 0 4.323023 2.902990 -0.711135 12 8 0 3.190823 4.154050 -0.529345 13 8 0 4.433169 2.515133 -2.115319 14 6 0 3.642352 1.604537 2.626920 15 6 0 1.887397 4.059571 2.590895 16 1 0 2.151662 3.791887 3.604918 17 1 0 1.268441 4.944497 2.538420 18 1 0 4.232160 0.700488 2.617425 19 1 0 3.532773 2.019795 3.618434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343011 0.000000 3 H 1.084253 2.160100 0.000000 4 H 2.160671 1.080731 2.602735 0.000000 5 C 2.407778 1.508059 3.446286 2.242264 0.000000 6 H 3.375880 2.212993 4.341744 2.496920 1.108449 7 C 1.493862 2.405966 2.227576 3.440126 2.636034 8 H 2.179238 3.356516 2.450455 4.314421 3.738704 9 C 2.836013 2.473333 3.859356 3.333760 1.526269 10 C 2.475007 2.857716 3.341218 3.882052 2.490538 11 S 2.682325 3.014551 3.478802 3.969868 2.681895 12 O 2.888647 2.406128 3.890805 3.189621 1.447374 13 O 3.010795 3.447870 3.455943 4.175176 3.581526 14 C 3.605810 4.139089 4.286524 5.129181 3.766884 15 C 4.087947 3.570791 5.065397 4.232268 2.506557 16 H 4.786103 4.473325 5.699757 5.175370 3.514653 17 H 4.716408 3.922211 5.696390 4.368430 2.772506 18 H 3.978308 4.780602 4.453108 5.777497 4.616504 19 H 4.505029 4.837537 5.229310 5.768536 4.262259 6 7 8 9 10 6 H 0.000000 7 C 3.744086 0.000000 8 H 4.846556 1.103268 0.000000 9 C 2.227236 2.485352 3.458522 0.000000 10 C 3.479041 1.505438 2.190737 1.477674 0.000000 11 S 3.578632 1.883958 2.499036 3.056698 2.659528 12 O 2.014805 2.678628 3.674521 2.368805 2.875827 13 O 4.373167 2.705918 3.030481 4.307465 3.898427 14 C 4.677223 2.486436 2.657326 2.493253 1.332920 15 C 2.702100 3.761712 4.653350 1.332288 2.500224 16 H 3.782767 4.261060 4.983619 2.132121 2.810031 17 H 2.512472 4.609107 5.578594 2.128514 3.492740 18 H 5.602351 2.760215 2.473990 3.488199 2.130409 19 H 5.006806 3.492351 3.737682 2.795230 2.130664 11 12 13 14 15 11 S 0.000000 12 O 1.697078 0.000000 13 O 1.460923 2.597073 0.000000 14 C 3.645807 4.082388 4.893200 0.000000 15 C 4.263022 3.382860 5.569084 3.018005 0.000000 16 H 4.912562 4.278218 6.289395 2.821903 1.081542 17 H 4.904878 3.705609 6.129812 4.098611 1.081182 18 H 3.992316 4.786819 5.072692 1.079476 4.096591 19 H 4.488842 4.677183 5.825117 1.080531 2.814921 16 17 18 19 16 H 0.000000 17 H 1.801667 0.000000 18 H 3.854915 5.177015 0.000000 19 H 2.246767 3.853246 1.797702 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 0.554165 -0.082527 1.727033 2 6 0 0.192090 -1.327197 1.375785 3 1 0 1.007396 0.196654 2.671619 4 1 0 0.297139 -2.211998 1.987399 5 6 0 -0.389997 -1.457739 -0.009270 6 1 0 -0.657886 -2.492576 -0.302539 7 6 0 0.326410 0.977955 0.699838 8 1 0 0.630967 1.983239 1.037255 9 6 0 -1.515475 -0.440810 -0.178537 10 6 0 -1.081244 0.928342 0.168430 11 16 0 1.351906 0.429275 -0.782257 12 8 0 0.617549 -1.087819 -0.980300 13 8 0 2.730030 0.272597 -0.323428 14 6 0 -1.825440 2.024757 0.024475 15 6 0 -2.730536 -0.785157 -0.602852 16 1 0 -3.534248 -0.078982 -0.761269 17 1 0 -3.015343 -1.802897 -0.830983 18 1 0 -1.492294 3.014776 0.296770 19 1 0 -2.826697 2.019418 -0.381730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584575 0.9806070 0.8697746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3589016790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007963 -0.000663 0.002306 Ang= -0.95 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) = -0.338372884949E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292715 0.000092071 0.000834361 2 6 -0.000771670 -0.000318202 0.000965649 3 1 0.000350892 0.000537372 -0.000337465 4 1 0.000658913 0.000133611 -0.000256687 5 6 -0.001033924 0.001449290 -0.002796069 6 1 0.000019894 0.000109772 0.000013964 7 6 0.000233687 -0.000165761 -0.002358309 8 1 0.000841266 -0.000335569 -0.000650361 9 6 -0.002190947 0.002526589 0.000778876 10 6 0.001587403 -0.001760212 -0.002064063 11 16 -0.000276954 -0.001724631 -0.004165551 12 8 -0.000233832 0.000394081 0.000120415 13 8 -0.000197938 0.000083231 0.004371422 14 6 0.002723549 -0.001566005 0.003906817 15 6 -0.000622757 0.001253096 0.001368918 16 1 -0.000553379 -0.000651736 0.000030891 17 1 0.000235716 0.000503869 -0.000102400 18 1 0.000223480 -0.000387173 0.000048042 19 1 -0.000700685 -0.000173694 0.000291550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371422 RMS 0.001411902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251613 RMS 0.001010472 Search for a local minimum. Step number 22 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 13 15 14 16 17 19 18 20 21 22 DE= -2.11D-05 DEPred=-2.98D-04 R= 7.10D-02 Trust test= 7.10D-02 RLast= 2.45D-01 DXMaxT set to 1.58D-01 ITU= -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.01401 0.01416 0.01655 0.01823 Eigenvalues --- 0.01925 0.02159 0.02531 0.03398 0.04171 Eigenvalues --- 0.04556 0.05209 0.06470 0.06673 0.08283 Eigenvalues --- 0.09035 0.09200 0.10053 0.13355 0.13662 Eigenvalues --- 0.15390 0.15702 0.15978 0.16000 0.16019 Eigenvalues --- 0.16054 0.16183 0.18935 0.21280 0.23548 Eigenvalues --- 0.25018 0.32592 0.33697 0.34315 0.36268 Eigenvalues --- 0.37111 0.37178 0.37214 0.37225 0.37313 Eigenvalues --- 0.37956 0.40106 0.42114 0.45740 0.48120 Eigenvalues --- 0.53868 0.62192 0.67453 0.74863 0.82085 Eigenvalues --- 1.11949 RFO step: Lambda=-9.33072165D-05 EMin= 5.32838189D-03 Quartic linear search produced a step of -0.47977. Iteration 1 RMS(Cart)= 0.01064620 RMS(Int)= 0.00012627 Iteration 2 RMS(Cart)= 0.00013002 RMS(Int)= 0.00002780 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53792 0.00046 0.00099 -0.00141 -0.00043 2.53749 R2 2.04894 -0.00040 0.00013 -0.00092 -0.00079 2.04815 R3 2.82299 -0.00001 -0.00150 0.00085 -0.00065 2.82234 R4 2.04229 -0.00043 -0.00072 -0.00028 -0.00100 2.04128 R5 2.84982 -0.00008 -0.00063 0.00003 -0.00060 2.84922 R6 2.09466 0.00008 -0.00088 0.00056 -0.00032 2.09435 R7 2.88423 0.00216 0.00148 0.00233 0.00382 2.88805 R8 2.73514 0.00030 0.00057 0.00063 0.00120 2.73634 R9 2.08487 0.00070 0.00022 0.00126 0.00148 2.08636 R10 2.84487 0.00194 -0.00017 0.00263 0.00246 2.84733 R11 3.56017 -0.00124 0.00256 -0.00199 0.00055 3.56072 R12 2.79240 0.00525 0.00823 0.00440 0.01265 2.80505 R13 2.51766 0.00189 0.00151 0.00013 0.00165 2.51931 R14 2.51885 0.00525 0.00571 -0.00059 0.00512 2.52397 R15 3.20701 0.00127 -0.00196 0.00088 -0.00109 3.20592 R16 2.76075 -0.00424 -0.00466 -0.00321 -0.00787 2.75287 R17 2.03991 0.00045 0.00077 -0.00015 0.00063 2.04054 R18 2.04191 0.00027 0.00020 0.00004 0.00024 2.04215 R19 2.04382 0.00006 0.00023 -0.00017 0.00006 2.04387 R20 2.04314 0.00028 0.00035 0.00014 0.00049 2.04363 A1 2.18851 -0.00040 -0.00147 -0.00053 -0.00200 2.18651 A2 2.02303 0.00067 0.00230 0.00051 0.00282 2.02585 A3 2.07143 -0.00029 -0.00106 0.00001 -0.00105 2.07038 A4 2.19511 -0.00022 0.00003 -0.00078 -0.00073 2.19438 A5 2.00920 0.00050 0.00036 0.00065 0.00105 2.01024 A6 2.07878 -0.00029 -0.00068 0.00014 -0.00052 2.07825 A7 2.00104 0.00033 0.00146 -0.00037 0.00109 2.00213 A8 1.90584 -0.00032 0.00116 -0.00552 -0.00439 1.90145 A9 1.90218 -0.00077 -0.00643 0.00384 -0.00257 1.89962 A10 1.99817 -0.00017 -0.00189 0.00234 0.00045 1.99861 A11 1.80220 0.00029 0.00202 -0.00111 0.00087 1.80306 A12 1.84277 0.00066 0.00348 0.00163 0.00514 1.84791 A13 1.97628 0.00053 0.00092 0.00096 0.00188 1.97816 A14 1.94108 -0.00012 -0.00115 -0.00242 -0.00358 1.93751 A15 1.82472 -0.00079 0.00076 -0.00007 0.00073 1.82544 A16 1.97807 -0.00019 0.00329 0.00181 0.00511 1.98318 A17 1.93447 -0.00027 -0.00257 -0.00358 -0.00619 1.92828 A18 1.79433 0.00079 -0.00182 0.00324 0.00143 1.79576 A19 1.95478 -0.00050 0.00175 -0.00113 0.00068 1.95546 A20 2.13605 -0.00009 0.00026 0.00026 0.00049 2.13654 A21 2.19231 0.00059 -0.00202 0.00088 -0.00117 2.19115 A22 1.96947 -0.00079 -0.00208 -0.00088 -0.00290 1.96657 A23 2.13302 0.00052 0.00369 0.00065 0.00433 2.13735 A24 2.18063 0.00028 -0.00158 0.00020 -0.00139 2.17923 A25 1.68767 0.00081 0.00279 -0.00024 0.00266 1.69034 A26 1.87302 -0.00125 -0.00319 -0.00286 -0.00605 1.86696 A27 1.92727 0.00022 0.00507 0.00263 0.00768 1.93495 A28 2.03914 -0.00009 -0.00016 0.00054 0.00056 2.03970 A29 2.15898 0.00016 0.00008 -0.00013 -0.00005 2.15893 A30 2.15783 -0.00023 -0.00116 -0.00067 -0.00184 2.15600 A31 1.96637 0.00007 0.00103 0.00082 0.00184 1.96821 A32 2.15991 -0.00024 -0.00130 -0.00048 -0.00177 2.15814 A33 2.15405 0.00006 0.00042 -0.00034 0.00009 2.15414 A34 1.96921 0.00018 0.00087 0.00081 0.00169 1.97090 D1 0.00792 0.00001 -0.00024 0.00051 0.00028 0.00820 D2 -3.11820 0.00068 0.01226 -0.00014 0.01211 -3.10609 D3 3.12674 -0.00058 -0.00919 -0.00028 -0.00945 3.11728 D4 0.00062 0.00009 0.00331 -0.00094 0.00237 0.00300 D5 3.13293 0.00064 0.00463 0.00424 0.00886 -3.14140 D6 0.88181 0.00056 0.00031 0.00302 0.00332 0.88514 D7 -1.04273 0.00009 0.00249 0.00035 0.00281 -1.03992 D8 -0.02982 0.00010 -0.00370 0.00349 -0.00021 -0.03004 D9 -2.28094 0.00001 -0.00803 0.00228 -0.00575 -2.28668 D10 2.07770 -0.00045 -0.00584 -0.00040 -0.00626 2.07144 D11 3.11103 -0.00039 0.00157 -0.00315 -0.00157 3.10946 D12 -0.90338 -0.00063 0.00122 -0.00514 -0.00394 -0.90732 D13 1.10153 -0.00043 0.00247 -0.00411 -0.00159 1.09994 D14 -0.01619 0.00023 0.01316 -0.00374 0.00942 -0.00677 D15 2.25259 -0.00001 0.01281 -0.00574 0.00705 2.25964 D16 -2.02569 0.00019 0.01406 -0.00470 0.00940 -2.01628 D17 0.91714 0.00008 -0.01004 0.00995 -0.00011 0.91703 D18 -2.23370 0.00003 -0.01138 0.01211 0.00074 -2.23296 D19 -3.09570 0.00011 -0.00858 0.00649 -0.00211 -3.09781 D20 0.03665 0.00006 -0.00992 0.00866 -0.00127 0.03538 D21 -1.12575 0.00078 -0.00495 0.00731 0.00232 -1.12344 D22 2.00660 0.00072 -0.00629 0.00947 0.00316 2.00976 D23 -0.93882 0.00048 -0.01776 0.01078 -0.00699 -0.94581 D24 -3.07323 0.00032 -0.01739 0.00992 -0.00748 -3.08070 D25 1.10654 0.00008 -0.01775 0.00709 -0.01065 1.09589 D26 -0.81061 0.00022 -0.00749 0.00369 -0.00379 -0.81440 D27 2.34318 0.00017 -0.01345 0.00595 -0.00750 2.33568 D28 -3.06077 -0.00025 -0.01056 0.00294 -0.00761 -3.06838 D29 0.09301 -0.00030 -0.01652 0.00520 -0.01131 0.08170 D30 1.13338 -0.00032 -0.00798 0.00429 -0.00366 1.12972 D31 -1.99602 -0.00037 -0.01395 0.00655 -0.00737 -2.00338 D32 1.00213 -0.00043 -0.01463 0.00473 -0.00990 0.99223 D33 -0.98527 -0.00065 -0.02034 0.00274 -0.01761 -1.00288 D34 3.13723 -0.00042 -0.01447 0.00387 -0.01058 3.12665 D35 1.14983 -0.00065 -0.02018 0.00188 -0.01830 1.13153 D36 -1.02695 -0.00032 -0.01293 0.00612 -0.00681 -1.03376 D37 -3.01435 -0.00055 -0.01864 0.00413 -0.01452 -3.02887 D38 -0.07414 -0.00016 0.01231 -0.00925 0.00305 -0.07109 D39 3.05487 -0.00010 0.01846 -0.01158 0.00691 3.06178 D40 3.07705 -0.00010 0.01368 -0.01149 0.00217 3.07922 D41 -0.07713 -0.00004 0.01983 -0.01382 0.00602 -0.07110 D42 -3.10564 -0.00067 -0.03076 -0.00437 -0.03513 -3.14078 D43 0.02963 -0.00038 -0.02472 -0.00602 -0.03074 -0.00111 D44 0.02541 -0.00074 -0.03226 -0.00191 -0.03416 -0.00876 D45 -3.12251 -0.00045 -0.02622 -0.00356 -0.02977 3.13091 D46 -0.02815 0.00000 0.02617 -0.01537 0.01080 -0.01734 D47 3.10861 0.00063 0.03716 -0.00997 0.02719 3.13580 D48 3.12715 -0.00005 0.01946 -0.01282 0.00664 3.13379 D49 -0.01928 0.00058 0.03045 -0.00742 0.02303 0.00375 D50 -0.05458 -0.00005 0.02095 -0.01019 0.01072 -0.04386 D51 1.88825 -0.00100 0.02008 -0.01273 0.00735 1.89560 Item Value Threshold Converged? Maximum Force 0.005252 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.046070 0.001800 NO RMS Displacement 0.010643 0.001200 NO Predicted change in Energy=-1.732873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034529 1.507971 -0.594231 2 6 0 1.316510 2.642055 -0.631249 3 1 0 1.765162 0.580233 -1.085596 4 1 0 0.376967 2.777232 -1.146824 5 6 0 1.928629 3.812812 0.095333 6 1 0 1.345454 4.753185 0.032916 7 6 0 3.322674 1.570902 0.158978 8 1 0 3.875692 0.615339 0.160373 9 6 0 2.286860 3.382064 1.517234 10 6 0 3.116642 2.151404 1.534054 11 16 0 4.319780 2.908468 -0.716865 12 8 0 3.182602 4.155298 -0.542623 13 8 0 4.438370 2.505608 -2.111777 14 6 0 3.644851 1.601731 2.630757 15 6 0 1.890285 4.064119 2.591871 16 1 0 2.132649 3.778090 3.606387 17 1 0 1.292821 4.963996 2.539228 18 1 0 4.240540 0.701139 2.622072 19 1 0 3.512589 2.006155 3.624120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342784 0.000000 3 H 1.083834 2.158432 0.000000 4 H 2.159606 1.080200 2.599546 0.000000 5 C 2.408113 1.507741 3.445414 2.241213 0.000000 6 H 3.376322 2.213328 4.340593 2.496826 1.108282 7 C 1.493519 2.407596 2.226259 3.440573 2.640752 8 H 2.180848 3.359115 2.451123 4.315509 3.744211 9 C 2.834463 2.470864 3.859683 3.333274 1.528292 10 C 2.472766 2.858277 3.340306 3.883888 2.498314 11 S 2.683058 3.016278 3.476020 3.968357 2.682369 12 O 2.886013 2.404174 3.883946 3.183663 1.448009 13 O 3.012752 3.457830 3.450529 4.183289 3.588721 14 C 3.605894 4.140547 4.288119 5.131373 3.776596 15 C 4.087290 3.569311 5.067235 4.233680 2.509448 16 H 4.775800 4.462535 5.689995 5.164994 3.517149 17 H 4.723643 3.929872 5.707875 4.382660 2.775266 18 H 3.982721 4.785520 4.459699 5.782901 4.627294 19 H 4.497481 4.830662 5.221895 5.760955 4.269108 6 7 8 9 10 6 H 0.000000 7 C 3.748628 0.000000 8 H 4.851815 1.104052 0.000000 9 C 2.229219 2.489594 3.467020 0.000000 10 C 3.487088 1.506741 2.196053 1.484367 0.000000 11 S 3.579352 1.884252 2.495036 3.057492 2.662203 12 O 2.015893 2.681597 3.675035 2.375554 2.886612 13 O 4.383770 2.697180 3.008719 4.308932 3.894164 14 C 4.686968 2.492878 2.670028 2.500732 1.335628 15 C 2.705532 3.766542 4.663486 1.333159 2.506273 16 H 3.786844 4.262918 4.991613 2.131942 2.812279 17 H 2.515713 4.615082 5.589364 2.129576 3.499625 18 H 5.612871 2.768718 2.490068 3.496411 2.133119 19 H 5.013921 3.497532 3.750167 2.799020 2.132193 11 12 13 14 15 11 S 0.000000 12 O 1.696502 0.000000 13 O 1.456757 2.600130 0.000000 14 C 3.656455 4.099356 4.892678 0.000000 15 C 4.264470 3.391673 5.571893 3.023800 0.000000 16 H 4.922427 4.296390 6.295472 2.824030 1.081571 17 H 4.897940 3.704466 6.129437 4.104297 1.081441 18 H 4.003384 4.802680 5.069968 1.079808 4.102955 19 H 4.506648 4.699942 5.831556 1.080658 2.816492 16 17 18 19 16 H 0.000000 17 H 1.802918 0.000000 18 H 3.857422 5.183422 0.000000 19 H 2.245953 3.853984 1.799188 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 0.548121 -0.074010 1.726631 2 6 0 0.183409 -1.319967 1.383633 3 1 0 1.006151 0.207449 2.667739 4 1 0 0.291008 -2.200816 1.999555 5 6 0 -0.390826 -1.461374 -0.003284 6 1 0 -0.659485 -2.497636 -0.290118 7 6 0 0.329439 0.981902 0.693273 8 1 0 0.644723 1.987612 1.022019 9 6 0 -1.515961 -0.442423 -0.180729 10 6 0 -1.079772 0.934365 0.162114 11 16 0 1.354730 0.419647 -0.784243 12 8 0 0.625893 -1.101097 -0.969314 13 8 0 2.729091 0.283378 -0.320884 14 6 0 -1.828399 2.030855 0.016611 15 6 0 -2.731598 -0.786941 -0.605989 16 1 0 -3.541769 -0.082924 -0.739335 17 1 0 -3.009945 -1.801689 -0.855636 18 1 0 -1.494195 3.023579 0.278890 19 1 0 -2.838507 2.017375 -0.367216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6548509 0.9798627 0.8678060 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1899172599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002502 0.000746 0.000078 Ang= 0.30 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) = -0.340290126980E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250197 -0.000183438 0.000291926 2 6 -0.000481901 0.000170862 0.000448237 3 1 0.000114323 0.000110507 -0.000176488 4 1 0.000191496 0.000065630 -0.000127025 5 6 0.000110700 0.000671883 -0.001357763 6 1 0.000151161 0.000074171 0.000096706 7 6 0.000376985 0.000788761 -0.000544176 8 1 0.000291895 -0.000018440 -0.000135059 9 6 -0.000138510 0.000279266 0.000845224 10 6 0.000290585 -0.000450114 -0.000156568 11 16 -0.000418073 -0.001036966 -0.000697658 12 8 -0.000672249 0.000277030 0.000710204 13 8 0.000078391 -0.000430708 0.000610682 14 6 0.000115843 -0.000390772 0.000430178 15 6 -0.000278845 0.000038375 -0.000042207 16 1 0.000038939 -0.000090829 -0.000037138 17 1 -0.000107330 -0.000023113 -0.000064746 18 1 0.000089102 -0.000006719 -0.000079711 19 1 -0.000002710 0.000154614 -0.000014619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357763 RMS 0.000402232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126518 RMS 0.000244862 Search for a local minimum. Step number 23 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 13 12 15 14 16 17 19 18 20 21 22 23 DE= -1.92D-04 DEPred=-1.73D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 2.6517D-01 2.8215D-01 Trust test= 1.11D+00 RLast= 9.40D-02 DXMaxT set to 2.65D-01 ITU= 1 -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.01401 0.01433 0.01796 0.01832 Eigenvalues --- 0.01860 0.02159 0.02534 0.03352 0.04319 Eigenvalues --- 0.04580 0.05085 0.06129 0.06682 0.08171 Eigenvalues --- 0.09040 0.09210 0.10001 0.12777 0.13585 Eigenvalues --- 0.15031 0.15693 0.15972 0.15998 0.16021 Eigenvalues --- 0.16048 0.16161 0.18944 0.21256 0.23213 Eigenvalues --- 0.24912 0.32703 0.33710 0.34252 0.36441 Eigenvalues --- 0.37064 0.37169 0.37219 0.37226 0.37382 Eigenvalues --- 0.38253 0.40126 0.41320 0.45154 0.47399 Eigenvalues --- 0.53664 0.63146 0.67566 0.75831 0.80836 Eigenvalues --- 1.09234 RFO step: Lambda=-4.31805694D-05 EMin= 5.56725068D-03 Quartic linear search produced a step of 0.12480. Iteration 1 RMS(Cart)= 0.00973009 RMS(Int)= 0.00003137 Iteration 2 RMS(Cart)= 0.00004918 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53749 0.00039 -0.00005 0.00035 0.00030 2.53779 R2 2.04815 -0.00004 -0.00010 -0.00032 -0.00042 2.04773 R3 2.82234 -0.00012 -0.00008 0.00003 -0.00005 2.82229 R4 2.04128 -0.00010 -0.00013 -0.00012 -0.00025 2.04103 R5 2.84922 -0.00013 -0.00008 -0.00024 -0.00031 2.84890 R6 2.09435 -0.00002 -0.00004 0.00031 0.00027 2.09462 R7 2.88805 0.00070 0.00048 0.00118 0.00166 2.88971 R8 2.73634 -0.00047 0.00015 -0.00148 -0.00133 2.73501 R9 2.08636 0.00016 0.00018 0.00057 0.00075 2.08711 R10 2.84733 0.00017 0.00031 0.00027 0.00058 2.84790 R11 3.56072 -0.00113 0.00007 -0.00242 -0.00235 3.55837 R12 2.80505 0.00075 0.00158 0.00002 0.00160 2.80665 R13 2.51931 -0.00005 0.00021 -0.00055 -0.00035 2.51896 R14 2.52397 0.00046 0.00064 -0.00024 0.00040 2.52437 R15 3.20592 0.00076 -0.00014 0.00146 0.00132 3.20725 R16 2.75287 -0.00046 -0.00098 -0.00001 -0.00100 2.75187 R17 2.04054 0.00006 0.00008 -0.00010 -0.00002 2.04052 R18 2.04215 0.00004 0.00003 0.00006 0.00009 2.04224 R19 2.04387 0.00000 0.00001 -0.00012 -0.00011 2.04376 R20 2.04363 0.00004 0.00006 0.00006 0.00012 2.04374 A1 2.18651 -0.00009 -0.00025 0.00008 -0.00017 2.18635 A2 2.02585 0.00015 0.00035 -0.00031 0.00004 2.02589 A3 2.07038 -0.00006 -0.00013 0.00015 0.00002 2.07040 A4 2.19438 0.00001 -0.00009 -0.00004 -0.00013 2.19425 A5 2.01024 0.00002 0.00013 -0.00005 0.00007 2.01031 A6 2.07825 -0.00003 -0.00007 0.00008 0.00002 2.07827 A7 2.00213 0.00016 0.00014 0.00098 0.00112 2.00325 A8 1.90145 -0.00019 -0.00055 -0.00352 -0.00407 1.89738 A9 1.89962 -0.00021 -0.00032 0.00209 0.00177 1.90138 A10 1.99861 -0.00004 0.00006 -0.00013 -0.00007 1.99854 A11 1.80306 0.00007 0.00011 -0.00030 -0.00019 1.80288 A12 1.84791 0.00022 0.00064 0.00138 0.00202 1.84993 A13 1.97816 0.00019 0.00023 0.00136 0.00159 1.97975 A14 1.93751 -0.00006 -0.00045 0.00034 -0.00011 1.93739 A15 1.82544 -0.00027 0.00009 -0.00238 -0.00230 1.82315 A16 1.98318 -0.00009 0.00064 -0.00048 0.00016 1.98334 A17 1.92828 -0.00020 -0.00077 -0.00231 -0.00308 1.92520 A18 1.79576 0.00043 0.00018 0.00339 0.00357 1.79933 A19 1.95546 -0.00008 0.00009 -0.00063 -0.00057 1.95490 A20 2.13654 -0.00017 0.00006 -0.00080 -0.00074 2.13581 A21 2.19115 0.00025 -0.00015 0.00147 0.00133 2.19248 A22 1.96657 -0.00006 -0.00036 -0.00025 -0.00063 1.96594 A23 2.13735 0.00000 0.00054 -0.00050 0.00005 2.13740 A24 2.17923 0.00007 -0.00017 0.00074 0.00057 2.17981 A25 1.69034 0.00019 0.00033 -0.00104 -0.00073 1.68961 A26 1.86696 -0.00051 -0.00076 -0.00271 -0.00346 1.86351 A27 1.93495 0.00042 0.00096 0.00365 0.00462 1.93957 A28 2.03970 -0.00007 0.00007 0.00062 0.00066 2.04035 A29 2.15893 -0.00001 -0.00001 -0.00002 -0.00003 2.15890 A30 2.15600 -0.00012 -0.00023 -0.00067 -0.00090 2.15510 A31 1.96821 0.00013 0.00023 0.00071 0.00093 1.96915 A32 2.15814 -0.00010 -0.00022 -0.00035 -0.00058 2.15756 A33 2.15414 -0.00002 0.00001 -0.00021 -0.00020 2.15394 A34 1.97090 0.00012 0.00021 0.00057 0.00078 1.97168 D1 0.00820 -0.00001 0.00004 0.00060 0.00063 0.00883 D2 -3.10609 0.00017 0.00151 0.00093 0.00245 -3.10364 D3 3.11728 -0.00013 -0.00118 -0.00198 -0.00316 3.11413 D4 0.00300 0.00005 0.00030 -0.00164 -0.00134 0.00165 D5 -3.14140 0.00014 0.00111 0.00184 0.00295 -3.13845 D6 0.88514 0.00016 0.00041 0.00106 0.00147 0.88661 D7 -1.03992 -0.00017 0.00035 -0.00178 -0.00142 -1.04135 D8 -0.03004 0.00002 -0.00003 -0.00055 -0.00058 -0.03061 D9 -2.28668 0.00004 -0.00072 -0.00133 -0.00205 -2.28874 D10 2.07144 -0.00029 -0.00078 -0.00417 -0.00495 2.06649 D11 3.10946 -0.00004 -0.00020 0.00010 -0.00010 3.10936 D12 -0.90732 -0.00013 -0.00049 -0.00238 -0.00287 -0.91019 D13 1.09994 -0.00009 -0.00020 -0.00151 -0.00171 1.09823 D14 -0.00677 0.00012 0.00118 0.00041 0.00159 -0.00518 D15 2.25964 0.00004 0.00088 -0.00207 -0.00118 2.25845 D16 -2.01628 0.00008 0.00117 -0.00119 -0.00003 -2.01631 D17 0.91703 0.00013 -0.00001 0.00938 0.00937 0.92640 D18 -2.23296 0.00012 0.00009 0.01470 0.01479 -2.21818 D19 -3.09781 0.00016 -0.00026 0.00752 0.00727 -3.09055 D20 0.03538 0.00015 -0.00016 0.01284 0.01268 0.04806 D21 -1.12344 0.00036 0.00029 0.00795 0.00825 -1.11519 D22 2.00976 0.00035 0.00039 0.01327 0.01367 2.02342 D23 -0.94581 0.00015 -0.00087 0.01035 0.00947 -0.93634 D24 -3.08070 0.00002 -0.00093 0.00833 0.00740 -3.07331 D25 1.09589 -0.00007 -0.00133 0.00801 0.00667 1.10256 D26 -0.81440 0.00002 -0.00047 0.00618 0.00570 -0.80870 D27 2.33568 0.00004 -0.00094 0.00722 0.00629 2.34197 D28 -3.06838 -0.00010 -0.00095 0.00441 0.00346 -3.06492 D29 0.08170 -0.00008 -0.00141 0.00545 0.00404 0.08574 D30 1.12972 -0.00009 -0.00046 0.00529 0.00483 1.13455 D31 -2.00338 -0.00007 -0.00092 0.00634 0.00541 -1.99797 D32 0.99223 0.00012 -0.00124 0.00843 0.00719 0.99943 D33 -1.00288 -0.00026 -0.00220 0.00562 0.00342 -0.99946 D34 3.12665 0.00008 -0.00132 0.00736 0.00605 3.13270 D35 1.13153 -0.00031 -0.00228 0.00456 0.00228 1.13381 D36 -1.03376 0.00012 -0.00085 0.00761 0.00676 -1.02699 D37 -3.02887 -0.00026 -0.00181 0.00480 0.00299 -3.02588 D38 -0.07109 -0.00009 0.00038 -0.01087 -0.01048 -0.08157 D39 3.06178 -0.00011 0.00086 -0.01195 -0.01109 3.05069 D40 3.07922 -0.00008 0.00027 -0.01637 -0.01610 3.06312 D41 -0.07110 -0.00010 0.00075 -0.01745 -0.01670 -0.08780 D42 -3.14078 -0.00001 -0.00438 -0.00206 -0.00644 3.13597 D43 -0.00111 0.00009 -0.00384 -0.00174 -0.00557 -0.00669 D44 -0.00876 -0.00002 -0.00426 0.00399 -0.00027 -0.00903 D45 3.13091 0.00008 -0.00372 0.00431 0.00059 3.13150 D46 -0.01734 0.00005 0.00135 -0.00082 0.00053 -0.01681 D47 3.13580 -0.00009 0.00339 -0.00337 0.00002 3.13582 D48 3.13379 0.00008 0.00083 0.00036 0.00119 3.13499 D49 0.00375 -0.00006 0.00287 -0.00219 0.00069 0.00443 D50 -0.04386 -0.00019 0.00134 -0.01226 -0.01092 -0.05478 D51 1.89560 -0.00055 0.00092 -0.01471 -0.01380 1.88180 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.042868 0.001800 NO RMS Displacement 0.009728 0.001200 NO Predicted change in Energy=-2.405425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032510 1.511186 -0.591192 2 6 0 1.318942 2.648221 -0.629492 3 1 0 1.760205 0.584744 -1.082887 4 1 0 0.380634 2.786745 -1.146151 5 6 0 1.935907 3.817453 0.095098 6 1 0 1.357257 4.760749 0.032172 7 6 0 3.322058 1.570430 0.159854 8 1 0 3.874072 0.613827 0.160841 9 6 0 2.287254 3.382552 1.518396 10 6 0 3.120000 2.152869 1.535035 11 16 0 4.320308 2.900023 -0.724109 12 8 0 3.191823 4.154324 -0.540416 13 8 0 4.426458 2.489259 -2.117166 14 6 0 3.653936 1.606302 2.630776 15 6 0 1.877728 4.057407 2.592493 16 1 0 2.109965 3.765424 3.607619 17 1 0 1.278361 4.956010 2.538442 18 1 0 4.252172 0.707425 2.621211 19 1 0 3.524015 2.012849 3.623636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342942 0.000000 3 H 1.083610 2.158291 0.000000 4 H 2.159566 1.080069 2.599236 0.000000 5 C 2.408151 1.507574 3.445132 2.240967 0.000000 6 H 3.377012 2.214055 4.341053 2.497785 1.108423 7 C 1.493491 2.407732 2.226065 3.440501 2.640970 8 H 2.182237 3.360368 2.452782 4.316701 3.744866 9 C 2.831478 2.467851 3.856447 3.330164 1.529169 10 C 2.472900 2.859083 3.340895 3.885187 2.499266 11 S 2.679656 3.013395 3.470356 3.963834 2.682936 12 O 2.886653 2.404987 3.884033 3.184332 1.447303 13 O 3.002701 3.448927 3.435960 4.171339 3.586232 14 C 3.608206 4.143324 4.291980 5.135477 3.777628 15 C 4.079589 3.560791 5.057828 4.222952 2.509570 16 H 4.766299 4.452748 5.678020 5.152351 3.517215 17 H 4.714888 3.919610 5.696857 4.368964 2.774637 18 H 3.986536 4.789321 4.466016 5.788385 4.628024 19 H 4.499003 4.832715 5.225119 5.764601 4.269574 6 7 8 9 10 6 H 0.000000 7 C 3.748984 0.000000 8 H 4.852615 1.104449 0.000000 9 C 2.230063 2.490029 3.467965 0.000000 10 C 3.488107 1.507046 2.196744 1.485215 0.000000 11 S 3.579655 1.883006 2.491777 3.065122 2.665091 12 O 2.015252 2.680271 3.673193 2.377517 2.884177 13 O 4.381703 2.692353 3.001948 4.311784 3.893400 14 C 4.688071 2.493369 2.670963 2.502054 1.335841 15 C 2.705701 3.766813 4.664393 1.332976 2.507732 16 H 3.786959 4.263128 4.992486 2.131402 2.813558 17 H 2.515102 4.614817 5.589745 2.129349 3.500865 18 H 5.613652 2.769146 2.491011 3.497630 2.133285 19 H 5.014419 3.497758 3.751099 2.799589 2.131921 11 12 13 14 15 11 S 0.000000 12 O 1.697201 0.000000 13 O 1.456229 2.604401 0.000000 14 C 3.656914 4.094194 4.890742 0.000000 15 C 4.278502 3.398729 5.579964 3.027259 0.000000 16 H 4.939474 4.304400 6.306180 2.828405 1.081513 17 H 4.911697 3.712601 6.137594 4.107606 1.081503 18 H 4.000412 4.795972 5.065326 1.079796 4.106239 19 H 4.508220 4.694209 5.830796 1.080708 2.820237 16 17 18 19 16 H 0.000000 17 H 1.803385 0.000000 18 H 3.861789 5.186606 0.000000 19 H 2.251958 3.857824 1.799778 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 0.545834 -0.083170 1.722422 2 6 0 0.179924 -1.326937 1.372211 3 1 0 1.005309 0.191985 2.664432 4 1 0 0.287523 -2.211370 1.982742 5 6 0 -0.393339 -1.460096 -0.015744 6 1 0 -0.663257 -2.494205 -0.309625 7 6 0 0.330844 0.978413 0.694154 8 1 0 0.649327 1.982450 1.026247 9 6 0 -1.519643 -0.439130 -0.181353 10 6 0 -1.078275 0.936948 0.161378 11 16 0 1.360907 0.420475 -0.780087 12 8 0 0.621664 -1.094088 -0.980365 13 8 0 2.730331 0.277593 -0.305886 14 6 0 -1.821791 2.036919 0.013995 15 6 0 -2.740398 -0.783372 -0.591328 16 1 0 -3.552717 -0.079392 -0.710572 17 1 0 -3.020969 -1.797695 -0.840483 18 1 0 -1.483100 3.028370 0.275283 19 1 0 -2.831531 2.026771 -0.371039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6588613 0.9796335 0.8661030 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1946006674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001755 0.000148 0.001158 Ang= -0.24 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) = -0.340646185778E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145430 -0.000066309 0.000140220 2 6 -0.000354762 0.000034715 0.000128984 3 1 0.000021165 -0.000033160 -0.000129884 4 1 0.000080864 0.000032820 -0.000090076 5 6 0.000053876 0.000538090 -0.000665215 6 1 0.000159297 -0.000028034 0.000112976 7 6 0.000416081 0.000575223 -0.000126009 8 1 0.000000246 -0.000012260 -0.000033925 9 6 0.000113109 -0.000054585 0.000356410 10 6 0.000181131 -0.000134723 -0.000207547 11 16 -0.000472323 -0.000398986 0.000004818 12 8 -0.000268616 -0.000066063 0.000412547 13 8 0.000142307 -0.000314322 0.000013753 14 6 -0.000105329 -0.000093416 0.000116822 15 6 -0.000195555 -0.000022605 0.000044964 16 1 0.000079166 -0.000008149 0.000011877 17 1 -0.000087948 -0.000065116 -0.000018539 18 1 0.000050317 0.000009340 -0.000051107 19 1 0.000041544 0.000107539 -0.000021069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665215 RMS 0.000214198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698449 RMS 0.000120135 Search for a local minimum. Step number 24 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 13 12 15 14 16 17 19 18 20 21 22 23 24 DE= -3.56D-05 DEPred=-2.41D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 4.4595D-01 1.5356D-01 Trust test= 1.48D+00 RLast= 5.12D-02 DXMaxT set to 2.65D-01 ITU= 1 1 -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00414 0.01389 0.01439 0.01680 0.01809 Eigenvalues --- 0.01946 0.02157 0.02517 0.03086 0.04364 Eigenvalues --- 0.04581 0.04959 0.05967 0.06692 0.07730 Eigenvalues --- 0.09068 0.09263 0.10077 0.12151 0.13582 Eigenvalues --- 0.14943 0.15693 0.15968 0.15998 0.16021 Eigenvalues --- 0.16049 0.16163 0.18979 0.21253 0.22934 Eigenvalues --- 0.24883 0.32672 0.33717 0.34279 0.36540 Eigenvalues --- 0.37029 0.37172 0.37225 0.37240 0.37482 Eigenvalues --- 0.38691 0.40254 0.42570 0.45338 0.48443 Eigenvalues --- 0.53474 0.64034 0.67130 0.76642 0.80617 Eigenvalues --- 1.07824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-4.71165941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93594 -0.93594 Iteration 1 RMS(Cart)= 0.01277168 RMS(Int)= 0.00004861 Iteration 2 RMS(Cart)= 0.00008003 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53779 0.00024 0.00028 -0.00008 0.00021 2.53800 R2 2.04773 0.00008 -0.00040 0.00035 -0.00004 2.04768 R3 2.82229 0.00003 -0.00005 0.00049 0.00045 2.82273 R4 2.04103 -0.00002 -0.00023 0.00004 -0.00020 2.04084 R5 2.84890 0.00007 -0.00029 0.00049 0.00019 2.84910 R6 2.09462 -0.00011 0.00025 -0.00042 -0.00017 2.09445 R7 2.88971 0.00034 0.00155 0.00013 0.00168 2.89139 R8 2.73501 -0.00030 -0.00125 -0.00039 -0.00164 2.73337 R9 2.08711 0.00001 0.00070 -0.00021 0.00049 2.08759 R10 2.84790 -0.00011 0.00054 -0.00046 0.00008 2.84798 R11 3.55837 -0.00070 -0.00220 -0.00111 -0.00331 3.55505 R12 2.80665 0.00008 0.00150 -0.00076 0.00074 2.80739 R13 2.51896 0.00005 -0.00032 0.00018 -0.00014 2.51882 R14 2.52437 0.00002 0.00038 -0.00037 0.00001 2.52438 R15 3.20725 0.00023 0.00124 0.00012 0.00136 3.20861 R16 2.75187 0.00009 -0.00093 0.00093 -0.00001 2.75187 R17 2.04052 0.00002 -0.00002 0.00001 -0.00002 2.04050 R18 2.04224 0.00002 0.00009 0.00006 0.00014 2.04239 R19 2.04376 0.00003 -0.00010 0.00015 0.00004 2.04381 R20 2.04374 0.00000 0.00011 -0.00010 0.00001 2.04376 A1 2.18635 -0.00004 -0.00016 -0.00016 -0.00031 2.18603 A2 2.02589 0.00005 0.00004 0.00015 0.00017 2.02606 A3 2.07040 -0.00001 0.00002 0.00000 0.00003 2.07043 A4 2.19425 0.00004 -0.00012 0.00004 -0.00007 2.19417 A5 2.01031 -0.00007 0.00006 -0.00028 -0.00023 2.01008 A6 2.07827 0.00003 0.00002 0.00026 0.00028 2.07855 A7 2.00325 0.00009 0.00104 0.00061 0.00165 2.00490 A8 1.89738 -0.00005 -0.00381 -0.00080 -0.00461 1.89277 A9 1.90138 -0.00009 0.00165 0.00090 0.00254 1.90393 A10 1.99854 -0.00003 -0.00007 -0.00004 -0.00009 1.99845 A11 1.80288 0.00007 -0.00018 0.00019 0.00003 1.80290 A12 1.84993 0.00001 0.00189 -0.00086 0.00103 1.85095 A13 1.97975 0.00004 0.00149 -0.00054 0.00095 1.98070 A14 1.93739 0.00001 -0.00010 0.00036 0.00025 1.93765 A15 1.82315 -0.00010 -0.00215 0.00010 -0.00205 1.82109 A16 1.98334 -0.00004 0.00015 -0.00031 -0.00015 1.98319 A17 1.92520 -0.00005 -0.00288 0.00099 -0.00188 1.92332 A18 1.79933 0.00015 0.00334 -0.00053 0.00280 1.80213 A19 1.95490 -0.00005 -0.00053 -0.00038 -0.00098 1.95392 A20 2.13581 0.00003 -0.00069 0.00081 0.00014 2.13595 A21 2.19248 0.00002 0.00125 -0.00043 0.00083 2.19331 A22 1.96594 0.00007 -0.00059 0.00050 -0.00014 1.96580 A23 2.13740 0.00005 0.00005 0.00020 0.00027 2.13768 A24 2.17981 -0.00011 0.00054 -0.00069 -0.00013 2.17968 A25 1.68961 0.00008 -0.00068 -0.00073 -0.00146 1.68815 A26 1.86351 -0.00020 -0.00324 0.00024 -0.00297 1.86054 A27 1.93957 0.00027 0.00432 0.00118 0.00551 1.94508 A28 2.04035 0.00001 0.00061 0.00091 0.00146 2.04181 A29 2.15890 -0.00002 -0.00003 -0.00004 -0.00008 2.15882 A30 2.15510 -0.00006 -0.00084 0.00004 -0.00080 2.15430 A31 1.96915 0.00007 0.00087 0.00002 0.00090 1.97005 A32 2.15756 -0.00004 -0.00054 0.00005 -0.00049 2.15708 A33 2.15394 0.00000 -0.00019 0.00007 -0.00012 2.15382 A34 1.97168 0.00004 0.00073 -0.00012 0.00060 1.97228 D1 0.00883 -0.00002 0.00059 -0.00061 -0.00002 0.00881 D2 -3.10364 0.00005 0.00229 -0.00145 0.00084 -3.10281 D3 3.11413 -0.00006 -0.00295 -0.00077 -0.00372 3.11041 D4 0.00165 0.00001 -0.00126 -0.00161 -0.00287 -0.00121 D5 -3.13845 0.00001 0.00276 -0.00055 0.00221 -3.13623 D6 0.88661 0.00004 0.00138 0.00002 0.00139 0.88800 D7 -1.04135 -0.00009 -0.00133 0.00042 -0.00090 -1.04225 D8 -0.03061 -0.00003 -0.00054 -0.00070 -0.00124 -0.03186 D9 -2.28874 0.00000 -0.00192 -0.00014 -0.00207 -2.29081 D10 2.06649 -0.00013 -0.00463 0.00027 -0.00436 2.06213 D11 3.10936 0.00002 -0.00009 0.00046 0.00037 3.10973 D12 -0.91019 0.00000 -0.00268 0.00021 -0.00246 -0.91265 D13 1.09823 -0.00006 -0.00160 -0.00075 -0.00237 1.09586 D14 -0.00518 0.00008 0.00149 -0.00032 0.00117 -0.00402 D15 2.25845 0.00006 -0.00111 -0.00057 -0.00166 2.25679 D16 -2.01631 0.00000 -0.00002 -0.00153 -0.00157 -2.01788 D17 0.92640 0.00008 0.00877 0.00375 0.01251 0.93891 D18 -2.21818 0.00007 0.01384 0.00557 0.01939 -2.19878 D19 -3.09055 0.00013 0.00680 0.00386 0.01067 -3.07988 D20 0.04806 0.00012 0.01187 0.00568 0.01755 0.06561 D21 -1.11519 0.00021 0.00772 0.00355 0.01129 -1.10390 D22 2.02342 0.00020 0.01279 0.00536 0.01817 2.04159 D23 -0.93634 0.00005 0.00887 0.00391 0.01277 -0.92356 D24 -3.07331 -0.00005 0.00692 0.00264 0.00955 -3.06375 D25 1.10256 -0.00005 0.00624 0.00297 0.00919 1.11175 D26 -0.80870 0.00003 0.00534 0.00372 0.00905 -0.79965 D27 2.34197 0.00002 0.00588 0.00276 0.00864 2.35061 D28 -3.06492 0.00001 0.00324 0.00441 0.00764 -3.05728 D29 0.08574 0.00001 0.00378 0.00345 0.00723 0.09298 D30 1.13455 0.00000 0.00452 0.00371 0.00822 1.14277 D31 -1.99797 -0.00001 0.00507 0.00275 0.00781 -1.99016 D32 0.99943 0.00011 0.00673 0.00233 0.00905 1.00848 D33 -0.99946 -0.00016 0.00320 0.00127 0.00447 -0.99499 D34 3.13270 0.00007 0.00566 0.00228 0.00794 3.14064 D35 1.13381 -0.00020 0.00213 0.00122 0.00336 1.13717 D36 -1.02699 0.00008 0.00633 0.00211 0.00844 -1.01855 D37 -3.02588 -0.00019 0.00280 0.00105 0.00386 -3.02202 D38 -0.08157 -0.00006 -0.00981 -0.00519 -0.01500 -0.09657 D39 3.05069 -0.00006 -0.01038 -0.00420 -0.01458 3.03611 D40 3.06312 -0.00006 -0.01507 -0.00708 -0.02215 3.04097 D41 -0.08780 -0.00005 -0.01563 -0.00609 -0.02173 -0.10953 D42 3.13597 0.00005 -0.00603 0.00404 -0.00199 3.13398 D43 -0.00669 0.00009 -0.00522 0.00385 -0.00137 -0.00806 D44 -0.00903 0.00005 -0.00026 0.00612 0.00587 -0.00317 D45 3.13150 0.00009 0.00055 0.00592 0.00648 3.13798 D46 -0.01681 0.00005 0.00049 0.00019 0.00069 -0.01613 D47 3.13582 -0.00008 0.00002 -0.00245 -0.00244 3.13338 D48 3.13499 0.00004 0.00112 -0.00089 0.00023 3.13521 D49 0.00443 -0.00008 0.00064 -0.00354 -0.00290 0.00154 D50 -0.05478 -0.00012 -0.01022 -0.00426 -0.01449 -0.06926 D51 1.88180 -0.00023 -0.01292 -0.00400 -0.01693 1.86486 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.045359 0.001800 NO RMS Displacement 0.012770 0.001200 NO Predicted change in Energy=-1.572479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029003 1.515358 -0.587868 2 6 0 1.321908 2.656473 -0.628627 3 1 0 1.751865 0.590025 -1.078899 4 1 0 0.385241 2.799589 -1.146794 5 6 0 1.945330 3.823278 0.094561 6 1 0 1.373432 4.770544 0.031077 7 6 0 3.320407 1.569306 0.160855 8 1 0 3.868689 0.610263 0.162579 9 6 0 2.287593 3.382932 1.519350 10 6 0 3.124262 2.155434 1.535370 11 16 0 4.321740 2.888345 -0.731661 12 8 0 3.204917 4.152192 -0.535861 13 8 0 4.413812 2.470068 -2.123480 14 6 0 3.665341 1.613833 2.630077 15 6 0 1.861637 4.047229 2.593548 16 1 0 2.085962 3.749827 3.608906 17 1 0 1.255259 4.941101 2.539146 18 1 0 4.266342 0.716815 2.620144 19 1 0 3.540866 2.025186 3.621736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343052 0.000000 3 H 1.083586 2.158197 0.000000 4 H 2.159537 1.079965 2.598931 0.000000 5 C 2.408154 1.507676 3.445049 2.241155 0.000000 6 H 3.377736 2.215210 4.341888 2.499712 1.108336 7 C 1.493727 2.408155 2.226276 3.440747 2.641141 8 H 2.183303 3.361409 2.454103 4.317639 3.745317 9 C 2.827555 2.464568 3.852042 3.326793 1.530057 10 C 2.473344 2.860490 3.341913 3.887309 2.499504 11 S 2.676268 3.010543 3.465127 3.959322 2.684039 12 O 2.887624 2.406554 3.885265 3.186431 1.446436 13 O 2.992807 3.439361 3.422233 4.158351 3.583893 14 C 3.611435 4.147038 4.297217 5.140994 3.777424 15 C 4.069371 3.550763 5.044915 4.210285 2.510397 16 H 4.754892 4.442508 5.663169 5.139268 3.517925 17 H 4.702404 3.906245 5.680557 4.350765 2.775197 18 H 3.991829 4.794421 4.474549 5.795749 4.627719 19 H 4.501824 4.836102 5.230314 5.770316 4.268471 6 7 8 9 10 6 H 0.000000 7 C 3.749064 0.000000 8 H 4.852992 1.104707 0.000000 9 C 2.230721 2.490272 3.468196 0.000000 10 C 3.488137 1.507087 2.196879 1.485605 0.000000 11 S 3.580078 1.881254 2.488891 3.073991 2.666560 12 O 2.014476 2.677695 3.670650 2.378474 2.878115 13 O 4.379294 2.687953 2.997015 4.315593 3.892187 14 C 4.687480 2.493596 2.671525 2.502322 1.335845 15 C 2.706988 3.766445 4.663753 1.332902 2.508555 16 H 3.788195 4.262345 4.991206 2.131081 2.814197 17 H 2.516638 4.614120 5.588760 2.129222 3.501525 18 H 5.612924 2.769411 2.491808 3.497910 2.133238 19 H 5.012744 3.497732 3.751699 2.798963 2.131536 11 12 13 14 15 11 S 0.000000 12 O 1.697922 0.000000 13 O 1.456225 2.609886 0.000000 14 C 3.654658 4.083923 4.887704 0.000000 15 C 4.295594 3.407142 5.590293 3.029207 0.000000 16 H 4.957961 4.311966 6.317983 2.831080 1.081536 17 H 4.931053 3.725481 6.150003 4.109437 1.081509 18 H 3.994147 4.784225 5.059408 1.079788 4.107915 19 H 4.506316 4.682161 5.828161 1.080784 2.822346 16 17 18 19 16 H 0.000000 17 H 1.803770 0.000000 18 H 3.864048 5.188233 0.000000 19 H 2.256390 3.859865 1.800371 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 0.542575 -0.100105 1.717809 2 6 0 0.175671 -1.340047 1.354886 3 1 0 1.002388 0.164703 2.662588 4 1 0 0.282765 -2.230651 1.956285 5 6 0 -0.396873 -1.458393 -0.034817 6 1 0 -0.668546 -2.488396 -0.340917 7 6 0 0.332802 0.971654 0.698717 8 1 0 0.653791 1.972216 1.039628 9 6 0 -1.523944 -0.434264 -0.182956 10 6 0 -1.075153 0.939245 0.162129 11 16 0 1.368158 0.423947 -0.773414 12 8 0 0.615151 -1.081351 -0.997014 13 8 0 2.732510 0.269912 -0.288223 14 6 0 -1.811972 2.043613 0.013975 15 6 0 -2.751734 -0.775528 -0.573723 16 1 0 -3.564275 -0.069455 -0.678406 17 1 0 -3.038193 -1.789018 -0.819567 18 1 0 -1.468034 3.032858 0.276735 19 1 0 -2.819959 2.039053 -0.375941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640706 0.9793710 0.8643223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2135351800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003473 0.000156 0.001613 Ang= -0.44 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) = -0.340819973441E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107590 -0.000023508 -0.000038941 2 6 -0.000164225 0.000035213 -0.000098583 3 1 -0.000015453 -0.000086916 -0.000048013 4 1 -0.000003555 0.000018527 -0.000032159 5 6 -0.000083324 0.000218843 0.000082980 6 1 0.000099868 -0.000071097 0.000089469 7 6 0.000247592 0.000214081 0.000129416 8 1 -0.000196550 -0.000054987 0.000029568 9 6 0.000113569 -0.000120399 0.000019568 10 6 0.000033431 0.000084509 -0.000218486 11 16 -0.000426427 0.000199199 0.000249905 12 8 0.000180267 -0.000369282 -0.000114946 13 8 0.000116258 -0.000056542 -0.000104537 14 6 0.000010897 0.000099233 0.000034915 15 6 -0.000065492 -0.000066383 0.000012470 16 1 0.000019425 0.000010247 0.000012797 17 1 0.000013931 -0.000032605 0.000010306 18 1 -0.000005061 -0.000004953 -0.000000426 19 1 0.000017260 0.000006820 -0.000015302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426427 RMS 0.000126655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311366 RMS 0.000067279 Search for a local minimum. Step number 25 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 13 15 14 16 17 19 18 20 21 22 23 24 25 DE= -1.74D-05 DEPred=-1.57D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 4.4595D-01 2.0328D-01 Trust test= 1.11D+00 RLast= 6.78D-02 DXMaxT set to 2.65D-01 ITU= 1 1 1 -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00382 0.01379 0.01442 0.01645 0.01818 Eigenvalues --- 0.01881 0.02151 0.02490 0.02961 0.04345 Eigenvalues --- 0.04590 0.05126 0.06244 0.06709 0.07609 Eigenvalues --- 0.09067 0.09341 0.10224 0.12214 0.13582 Eigenvalues --- 0.15015 0.15706 0.15965 0.15999 0.16019 Eigenvalues --- 0.16059 0.16160 0.18982 0.21240 0.22973 Eigenvalues --- 0.24884 0.32688 0.33713 0.34319 0.36569 Eigenvalues --- 0.37032 0.37174 0.37225 0.37245 0.37504 Eigenvalues --- 0.38671 0.40239 0.42696 0.45172 0.48609 Eigenvalues --- 0.53334 0.63941 0.66695 0.77278 0.80454 Eigenvalues --- 1.09112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-9.01109897D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27697 -0.47231 0.19534 Iteration 1 RMS(Cart)= 0.00274063 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53800 0.00013 0.00000 0.00024 0.00023 2.53823 R2 2.04768 0.00010 0.00007 0.00017 0.00024 2.04792 R3 2.82273 0.00006 0.00013 0.00006 0.00020 2.82293 R4 2.04084 0.00002 -0.00001 -0.00001 -0.00001 2.04082 R5 2.84910 0.00011 0.00012 0.00012 0.00023 2.84933 R6 2.09445 -0.00012 -0.00010 -0.00024 -0.00034 2.09411 R7 2.89139 0.00001 0.00014 0.00007 0.00021 2.89160 R8 2.73337 -0.00002 -0.00019 0.00009 -0.00011 2.73326 R9 2.08759 -0.00005 -0.00001 -0.00002 -0.00004 2.08756 R10 2.84798 -0.00016 -0.00009 -0.00031 -0.00040 2.84758 R11 3.55505 -0.00017 -0.00046 -0.00021 -0.00067 3.55438 R12 2.80739 -0.00020 -0.00011 -0.00028 -0.00038 2.80700 R13 2.51882 -0.00001 0.00003 -0.00001 0.00002 2.51884 R14 2.52438 -0.00002 -0.00008 0.00016 0.00008 2.52446 R15 3.20861 -0.00031 0.00012 -0.00027 -0.00015 3.20846 R16 2.75187 0.00012 0.00019 -0.00014 0.00006 2.75192 R17 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R18 2.04239 -0.00001 0.00002 -0.00004 -0.00002 2.04236 R19 2.04381 0.00001 0.00003 0.00000 0.00004 2.04385 R20 2.04376 -0.00004 -0.00002 -0.00007 -0.00009 2.04366 A1 2.18603 0.00002 -0.00005 -0.00004 -0.00009 2.18594 A2 2.02606 -0.00003 0.00004 0.00014 0.00018 2.02623 A3 2.07043 0.00001 0.00000 -0.00010 -0.00009 2.07033 A4 2.19417 0.00005 0.00001 0.00013 0.00014 2.19431 A5 2.01008 -0.00009 -0.00008 -0.00021 -0.00029 2.00979 A6 2.07855 0.00004 0.00007 0.00006 0.00013 2.07869 A7 2.00490 0.00001 0.00024 0.00044 0.00068 2.00558 A8 1.89277 0.00008 -0.00048 0.00017 -0.00031 1.89246 A9 1.90393 -0.00005 0.00036 -0.00083 -0.00047 1.90346 A10 1.99845 -0.00003 -0.00001 -0.00049 -0.00051 1.99794 A11 1.80290 0.00006 0.00004 0.00026 0.00031 1.80321 A12 1.85095 -0.00008 -0.00011 0.00041 0.00030 1.85125 A13 1.98070 -0.00008 -0.00005 -0.00035 -0.00040 1.98030 A14 1.93765 0.00009 0.00009 0.00066 0.00075 1.93840 A15 1.82109 -0.00002 -0.00012 -0.00046 -0.00058 1.82051 A16 1.98319 -0.00002 -0.00007 -0.00020 -0.00027 1.98292 A17 1.92332 0.00009 0.00008 0.00068 0.00076 1.92407 A18 1.80213 -0.00006 0.00008 -0.00033 -0.00025 1.80189 A19 1.95392 -0.00001 -0.00016 0.00010 -0.00005 1.95387 A20 2.13595 0.00009 0.00018 -0.00004 0.00014 2.13609 A21 2.19331 -0.00008 -0.00003 -0.00007 -0.00010 2.19321 A22 1.96580 0.00007 0.00008 0.00002 0.00011 1.96591 A23 2.13768 0.00006 0.00007 0.00012 0.00018 2.13786 A24 2.17968 -0.00013 -0.00015 -0.00015 -0.00030 2.17938 A25 1.68815 0.00003 -0.00026 0.00002 -0.00024 1.68792 A26 1.86054 0.00004 -0.00015 0.00003 -0.00012 1.86042 A27 1.94508 0.00006 0.00063 0.00063 0.00125 1.94633 A28 2.04181 0.00005 0.00027 0.00017 0.00045 2.04226 A29 2.15882 0.00000 -0.00001 -0.00003 -0.00005 2.15877 A30 2.15430 0.00000 -0.00005 -0.00003 -0.00008 2.15421 A31 1.97005 0.00000 0.00007 0.00007 0.00013 1.97018 A32 2.15708 0.00000 -0.00002 -0.00004 -0.00007 2.15701 A33 2.15382 0.00001 0.00001 0.00002 0.00002 2.15385 A34 1.97228 -0.00001 0.00002 0.00002 0.00004 1.97232 D1 0.00881 -0.00002 -0.00013 -0.00043 -0.00056 0.00825 D2 -3.10281 -0.00003 -0.00025 0.00027 0.00002 -3.10279 D3 3.11041 0.00001 -0.00041 -0.00050 -0.00092 3.10949 D4 -0.00121 -0.00001 -0.00053 0.00019 -0.00034 -0.00155 D5 -3.13623 -0.00007 0.00004 -0.00078 -0.00074 -3.13698 D6 0.88800 -0.00006 0.00010 -0.00078 -0.00068 0.88731 D7 -1.04225 -0.00002 0.00003 -0.00045 -0.00042 -1.04267 D8 -0.03186 -0.00004 -0.00023 -0.00085 -0.00108 -0.03293 D9 -2.29081 -0.00003 -0.00017 -0.00085 -0.00102 -2.29183 D10 2.06213 0.00001 -0.00024 -0.00051 -0.00075 2.06138 D11 3.10973 0.00003 0.00012 0.00038 0.00051 3.11023 D12 -0.91265 0.00007 -0.00012 0.00022 0.00010 -0.91255 D13 1.09586 -0.00001 -0.00032 0.00035 0.00003 1.09589 D14 -0.00402 0.00002 0.00001 0.00103 0.00104 -0.00297 D15 2.25679 0.00006 -0.00023 0.00086 0.00063 2.25743 D16 -2.01788 -0.00002 -0.00043 0.00100 0.00057 -2.01732 D17 0.93891 0.00001 0.00164 0.00045 0.00208 0.94100 D18 -2.19878 0.00000 0.00248 0.00120 0.00369 -2.19510 D19 -3.07988 0.00007 0.00154 0.00080 0.00233 -3.07755 D20 0.06561 0.00006 0.00238 0.00155 0.00394 0.06954 D21 -1.10390 0.00007 0.00151 0.00112 0.00263 -1.10127 D22 2.04159 0.00006 0.00236 0.00187 0.00423 2.04582 D23 -0.92356 -0.00007 0.00169 -0.00107 0.00062 -0.92295 D24 -3.06375 -0.00008 0.00120 -0.00132 -0.00012 -3.06387 D25 1.11175 -0.00004 0.00124 -0.00107 0.00018 1.11193 D26 -0.79965 0.00004 0.00139 0.00124 0.00264 -0.79701 D27 2.35061 0.00004 0.00117 0.00187 0.00303 2.35364 D28 -3.05728 0.00008 0.00144 0.00132 0.00276 -3.05451 D29 0.09298 0.00008 0.00121 0.00194 0.00316 0.09614 D30 1.14277 0.00002 0.00133 0.00081 0.00215 1.14492 D31 -1.99016 0.00002 0.00111 0.00144 0.00254 -1.98762 D32 1.00848 0.00007 0.00110 -0.00017 0.00094 1.00942 D33 -0.99499 -0.00002 0.00057 -0.00086 -0.00029 -0.99528 D34 3.14064 0.00001 0.00102 -0.00050 0.00052 3.14116 D35 1.13717 -0.00008 0.00049 -0.00119 -0.00071 1.13646 D36 -1.01855 0.00000 0.00102 -0.00059 0.00043 -1.01812 D37 -3.02202 -0.00009 0.00048 -0.00128 -0.00079 -3.02281 D38 -0.09657 -0.00003 -0.00211 -0.00104 -0.00315 -0.09972 D39 3.03611 -0.00002 -0.00187 -0.00168 -0.00355 3.03256 D40 3.04097 -0.00002 -0.00299 -0.00182 -0.00481 3.03616 D41 -0.10953 -0.00002 -0.00275 -0.00246 -0.00521 -0.11474 D42 3.13398 0.00002 0.00071 -0.00117 -0.00046 3.13352 D43 -0.00806 0.00001 0.00071 -0.00142 -0.00072 -0.00878 D44 -0.00317 0.00001 0.00168 -0.00031 0.00137 -0.00180 D45 3.13798 0.00000 0.00168 -0.00057 0.00111 3.13909 D46 -0.01613 0.00000 0.00009 -0.00108 -0.00099 -0.01712 D47 3.13338 -0.00001 -0.00068 -0.00069 -0.00137 3.13201 D48 3.13521 -0.00001 -0.00017 -0.00038 -0.00055 3.13466 D49 0.00154 -0.00002 -0.00094 0.00001 -0.00093 0.00061 D50 -0.06926 0.00000 -0.00188 0.00079 -0.00109 -0.07035 D51 1.86486 0.00008 -0.00199 0.00101 -0.00099 1.86388 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.009196 0.001800 NO RMS Displacement 0.002741 0.001200 NO Predicted change in Energy=-1.392758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028023 1.516291 -0.587878 2 6 0 1.322055 2.658234 -0.629084 3 1 0 1.750117 0.591171 -1.079154 4 1 0 0.386093 2.802577 -1.148168 5 6 0 1.946635 3.824264 0.094608 6 1 0 1.376329 4.772322 0.031790 7 6 0 3.319394 1.568808 0.161210 8 1 0 3.865853 0.608748 0.163577 9 6 0 2.287598 3.382824 1.519489 10 6 0 3.124904 2.156004 1.535272 11 16 0 4.321778 2.885929 -0.732211 12 8 0 3.206794 4.151165 -0.535589 13 8 0 4.413461 2.466226 -2.123657 14 6 0 3.668169 1.616151 2.629813 15 6 0 1.858621 4.044749 2.593960 16 1 0 2.081747 3.746136 3.609248 17 1 0 1.250997 4.937734 2.539888 18 1 0 4.269306 0.719222 2.620057 19 1 0 3.545732 2.029247 3.620989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343176 0.000000 3 H 1.083712 2.158367 0.000000 4 H 2.159720 1.079958 2.599162 0.000000 5 C 2.408143 1.507799 3.445175 2.241345 0.000000 6 H 3.377933 2.215642 4.342343 2.500553 1.108156 7 C 1.493831 2.408480 2.226412 3.441063 2.641209 8 H 2.183103 3.361489 2.453779 4.317672 3.745357 9 C 2.827070 2.464482 3.851644 3.326981 1.530168 10 C 2.473893 2.861282 3.342748 3.888444 2.499384 11 S 2.675454 3.010119 3.464062 3.958483 2.684288 12 O 2.887005 2.406205 3.884704 3.185953 1.446379 13 O 2.991874 3.439100 3.420559 4.157452 3.584717 14 C 3.612975 4.148565 4.299529 5.143226 3.777130 15 C 4.067664 3.549414 5.042891 4.208902 2.510602 16 H 4.752995 4.441185 5.660822 5.137953 3.518104 17 H 4.700316 3.904299 5.677958 4.348415 2.775450 18 H 3.993685 4.796141 4.477373 5.798209 4.627524 19 H 4.503458 4.837715 5.232939 5.772887 4.267852 6 7 8 9 10 6 H 0.000000 7 C 3.748967 0.000000 8 H 4.852880 1.104689 0.000000 9 C 2.230329 2.490016 3.467691 0.000000 10 C 3.487563 1.506874 2.196486 1.485402 0.000000 11 S 3.580202 1.880900 2.489147 3.074889 2.665853 12 O 2.014536 2.677084 3.670410 2.378785 2.876775 13 O 4.380434 2.687557 2.996922 4.316476 3.891577 14 C 4.686542 2.493568 2.671377 2.501985 1.335889 15 C 2.706785 3.765954 4.662815 1.332912 2.508316 16 H 3.787992 4.261630 4.989878 2.131071 2.813907 17 H 2.516670 4.613680 5.587884 2.129202 3.501258 18 H 5.612136 2.769486 2.491841 3.497598 2.133251 19 H 5.011300 3.497614 3.751532 2.798459 2.131521 11 12 13 14 15 11 S 0.000000 12 O 1.697843 0.000000 13 O 1.456255 2.610943 0.000000 14 C 3.652772 4.081536 4.886058 0.000000 15 C 4.298071 3.409248 5.592393 3.028834 0.000000 16 H 4.960439 4.313868 6.319910 2.830700 1.081557 17 H 4.934190 3.728591 6.152901 4.108981 1.081459 18 H 3.991876 4.781764 5.057235 1.079788 4.107458 19 H 4.504054 4.679162 5.826222 1.080773 2.821946 16 17 18 19 16 H 0.000000 17 H 1.803770 0.000000 18 H 3.863434 5.187723 0.000000 19 H 2.256346 3.859260 1.800441 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 0.542568 -0.106189 1.716929 2 6 0 0.175110 -1.344952 1.350104 3 1 0 1.002945 0.155341 2.662490 4 1 0 0.282613 -2.237693 1.948240 5 6 0 -0.398081 -1.458193 -0.039891 6 1 0 -0.670935 -2.486509 -0.349934 7 6 0 0.333152 0.969118 0.701355 8 1 0 0.654050 1.968336 1.046212 9 6 0 -1.524723 -0.432795 -0.183587 10 6 0 -1.074158 0.939403 0.163518 11 16 0 1.368828 0.425434 -0.771590 12 8 0 0.614120 -1.078106 -1.000617 13 8 0 2.732938 0.269898 -0.286107 14 6 0 -1.809277 2.044972 0.015483 15 6 0 -2.754089 -0.772353 -0.570902 16 1 0 -3.566271 -0.065306 -0.671949 17 1 0 -3.042240 -1.785131 -0.817488 18 1 0 -1.464447 3.033402 0.280135 19 1 0 -2.816443 2.042201 -0.376536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648988 0.9794597 0.8640601 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2193767773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001262 -0.000046 0.000355 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) = -0.340845133309E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001333 0.000049634 -0.000031473 2 6 -0.000044255 -0.000033578 -0.000053697 3 1 -0.000000003 -0.000028961 -0.000014964 4 1 -0.000002179 0.000007143 -0.000005641 5 6 -0.000062023 0.000063959 0.000133673 6 1 0.000053600 -0.000025374 0.000028457 7 6 0.000121819 0.000078236 0.000048825 8 1 -0.000153385 -0.000063785 0.000005541 9 6 -0.000005533 -0.000039877 -0.000022056 10 6 0.000066510 0.000027544 -0.000075459 11 16 -0.000285170 0.000247943 0.000208622 12 8 0.000211932 -0.000310869 -0.000157777 13 8 0.000075389 -0.000006466 -0.000072478 14 6 0.000030820 0.000093095 -0.000007027 15 6 -0.000023695 -0.000044931 -0.000003073 16 1 0.000004688 0.000007662 0.000005733 17 1 0.000008180 -0.000011359 0.000011779 18 1 0.000000590 0.000001268 0.000006484 19 1 0.000001381 -0.000011285 -0.000005472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310869 RMS 0.000091892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309716 RMS 0.000045497 Search for a local minimum. Step number 26 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 13 15 14 16 17 19 18 20 21 22 23 24 25 26 DE= -2.52D-06 DEPred=-1.39D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 4.4595D-01 4.3263D-02 Trust test= 1.81D+00 RLast= 1.44D-02 DXMaxT set to 2.65D-01 ITU= 1 1 1 1 -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00318 0.01157 0.01433 0.01632 0.01832 Eigenvalues --- 0.01880 0.01987 0.02221 0.02649 0.04330 Eigenvalues --- 0.04581 0.04935 0.05846 0.06653 0.08243 Eigenvalues --- 0.08885 0.09144 0.09992 0.12692 0.13536 Eigenvalues --- 0.14924 0.15701 0.15968 0.15996 0.16020 Eigenvalues --- 0.16065 0.16159 0.18828 0.21247 0.22894 Eigenvalues --- 0.24886 0.32721 0.33706 0.34381 0.36474 Eigenvalues --- 0.37037 0.37171 0.37215 0.37231 0.37417 Eigenvalues --- 0.38900 0.40072 0.41283 0.45219 0.47027 Eigenvalues --- 0.53610 0.63204 0.65713 0.77598 0.80477 Eigenvalues --- 1.09086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-6.46859203D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.42383 -1.42777 -0.08910 0.09304 Iteration 1 RMS(Cart)= 0.00440568 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53823 -0.00001 0.00031 -0.00031 -0.00001 2.53823 R2 2.04792 0.00003 0.00038 -0.00009 0.00028 2.04820 R3 2.82293 0.00003 0.00028 0.00004 0.00033 2.82326 R4 2.04082 0.00001 0.00001 -0.00006 -0.00006 2.04077 R5 2.84933 0.00005 0.00036 -0.00013 0.00023 2.84956 R6 2.09411 -0.00005 -0.00051 -0.00007 -0.00058 2.09353 R7 2.89160 -0.00004 0.00014 -0.00003 0.00010 2.89170 R8 2.73326 0.00004 -0.00002 0.00017 0.00015 2.73341 R9 2.08756 -0.00002 -0.00012 0.00004 -0.00008 2.08748 R10 2.84758 -0.00007 -0.00063 0.00003 -0.00060 2.84698 R11 3.55438 -0.00004 -0.00072 -0.00035 -0.00107 3.55332 R12 2.80700 -0.00009 -0.00070 0.00060 -0.00009 2.80691 R13 2.51884 -0.00001 0.00006 -0.00007 -0.00002 2.51882 R14 2.52446 -0.00003 0.00008 -0.00008 0.00001 2.52447 R15 3.20846 -0.00031 -0.00034 -0.00050 -0.00084 3.20762 R16 2.75192 0.00008 0.00017 0.00000 0.00017 2.75209 R17 2.04050 0.00000 0.00000 0.00001 0.00002 2.04052 R18 2.04236 -0.00001 -0.00004 0.00000 -0.00004 2.04232 R19 2.04385 0.00000 0.00006 0.00000 0.00007 2.04392 R20 2.04366 -0.00001 -0.00014 0.00002 -0.00013 2.04353 A1 2.18594 0.00002 -0.00012 -0.00010 -0.00021 2.18573 A2 2.02623 -0.00001 0.00025 0.00030 0.00055 2.02678 A3 2.07033 0.00000 -0.00014 -0.00021 -0.00035 2.06998 A4 2.19431 0.00003 0.00021 0.00008 0.00029 2.19460 A5 2.00979 -0.00004 -0.00042 -0.00009 -0.00050 2.00929 A6 2.07869 0.00002 0.00019 0.00000 0.00019 2.07888 A7 2.00558 -0.00001 0.00086 0.00002 0.00088 2.00646 A8 1.89246 0.00006 -0.00004 -0.00049 -0.00053 1.89193 A9 1.90346 -0.00002 -0.00084 0.00008 -0.00077 1.90269 A10 1.99794 -0.00001 -0.00071 0.00035 -0.00036 1.99758 A11 1.80321 0.00003 0.00045 -0.00013 0.00032 1.80352 A12 1.85125 -0.00005 0.00023 0.00021 0.00044 1.85169 A13 1.98030 -0.00006 -0.00072 -0.00062 -0.00134 1.97895 A14 1.93840 0.00006 0.00108 0.00008 0.00116 1.93956 A15 1.82051 0.00000 -0.00061 0.00055 -0.00006 1.82046 A16 1.98292 0.00000 -0.00040 0.00036 -0.00004 1.98288 A17 1.92407 0.00007 0.00137 0.00049 0.00186 1.92594 A18 1.80189 -0.00007 -0.00070 -0.00085 -0.00154 1.80034 A19 1.95387 -0.00001 -0.00002 -0.00012 -0.00013 1.95373 A20 2.13609 0.00006 0.00027 0.00025 0.00052 2.13661 A21 2.19321 -0.00004 -0.00027 -0.00013 -0.00040 2.19281 A22 1.96591 0.00001 0.00021 -0.00014 0.00007 1.96598 A23 2.13786 0.00005 0.00025 0.00033 0.00058 2.13844 A24 2.17938 -0.00006 -0.00047 -0.00019 -0.00066 2.17872 A25 1.68792 0.00002 -0.00026 -0.00003 -0.00028 1.68763 A26 1.86042 0.00005 0.00017 0.00019 0.00035 1.86077 A27 1.94633 0.00000 0.00133 0.00026 0.00159 1.94792 A28 2.04226 0.00004 0.00057 0.00035 0.00093 2.04318 A29 2.15877 0.00000 -0.00007 0.00002 -0.00005 2.15873 A30 2.15421 0.00001 -0.00003 0.00000 -0.00003 2.15418 A31 1.97018 -0.00001 0.00010 -0.00002 0.00008 1.97026 A32 2.15701 0.00000 -0.00004 -0.00007 -0.00010 2.15691 A33 2.15385 0.00001 0.00005 0.00008 0.00014 2.15399 A34 1.97232 -0.00001 -0.00002 -0.00002 -0.00004 1.97229 D1 0.00825 -0.00001 -0.00086 0.00004 -0.00082 0.00744 D2 -3.10279 -0.00001 -0.00020 0.00012 -0.00009 -3.10287 D3 3.10949 0.00000 -0.00100 -0.00025 -0.00125 3.10824 D4 -0.00155 -0.00001 -0.00035 -0.00017 -0.00052 -0.00207 D5 -3.13698 -0.00004 -0.00134 -0.00009 -0.00143 -3.13840 D6 0.88731 -0.00003 -0.00112 -0.00013 -0.00125 0.88607 D7 -1.04267 0.00002 -0.00046 0.00053 0.00007 -1.04259 D8 -0.03293 -0.00003 -0.00148 -0.00035 -0.00183 -0.03476 D9 -2.29183 -0.00003 -0.00125 -0.00040 -0.00165 -2.29348 D10 2.06138 0.00002 -0.00059 0.00027 -0.00033 2.06105 D11 3.11023 0.00000 0.00073 -0.00049 0.00024 3.11047 D12 -0.91255 0.00003 0.00041 -0.00042 0.00000 -0.91256 D13 1.09589 -0.00001 0.00021 -0.00038 -0.00017 1.09572 D14 -0.00297 0.00000 0.00133 -0.00042 0.00091 -0.00206 D15 2.25743 0.00002 0.00102 -0.00035 0.00067 2.25810 D16 -2.01732 -0.00002 0.00082 -0.00031 0.00051 -2.01681 D17 0.94100 0.00001 0.00205 0.00160 0.00365 0.94464 D18 -2.19510 0.00000 0.00380 0.00127 0.00507 -2.19003 D19 -3.07755 0.00004 0.00261 0.00149 0.00409 -3.07345 D20 0.06954 0.00003 0.00435 0.00116 0.00552 0.07506 D21 -1.10127 0.00004 0.00293 0.00164 0.00457 -1.09670 D22 2.04582 0.00003 0.00468 0.00131 0.00599 2.05181 D23 -0.92295 -0.00004 -0.00006 -0.00023 -0.00029 -0.92323 D24 -3.06387 -0.00004 -0.00089 -0.00022 -0.00111 -3.06498 D25 1.11193 -0.00001 -0.00040 -0.00065 -0.00105 1.11088 D26 -0.79701 0.00004 0.00319 0.00151 0.00470 -0.79231 D27 2.35364 0.00003 0.00370 0.00197 0.00567 2.35931 D28 -3.05451 0.00007 0.00358 0.00199 0.00557 -3.04894 D29 0.09614 0.00007 0.00409 0.00245 0.00654 0.10268 D30 1.14492 0.00003 0.00258 0.00174 0.00432 1.14924 D31 -1.98762 0.00003 0.00309 0.00221 0.00529 -1.98233 D32 1.00942 0.00001 0.00063 -0.00090 -0.00026 1.00915 D33 -0.99528 -0.00001 -0.00074 -0.00122 -0.00197 -0.99724 D34 3.14116 -0.00003 0.00014 -0.00105 -0.00091 3.14025 D35 1.13646 -0.00005 -0.00123 -0.00137 -0.00261 1.13385 D36 -1.01812 -0.00004 -0.00005 -0.00086 -0.00091 -1.01903 D37 -3.02281 -0.00005 -0.00142 -0.00119 -0.00261 -3.02542 D38 -0.09972 -0.00003 -0.00344 -0.00199 -0.00543 -0.10515 D39 3.03256 -0.00002 -0.00396 -0.00246 -0.00642 3.02614 D40 3.03616 -0.00002 -0.00526 -0.00164 -0.00691 3.02926 D41 -0.11474 -0.00001 -0.00578 -0.00212 -0.00789 -0.12264 D42 3.13352 0.00001 -0.00005 -0.00033 -0.00038 3.13314 D43 -0.00878 0.00001 -0.00049 0.00009 -0.00041 -0.00919 D44 -0.00180 0.00000 0.00195 -0.00071 0.00124 -0.00055 D45 3.13909 -0.00001 0.00150 -0.00029 0.00121 3.14030 D46 -0.01712 0.00000 -0.00146 0.00053 -0.00093 -0.01805 D47 3.13201 0.00001 -0.00194 0.00071 -0.00123 3.13078 D48 3.13466 0.00000 -0.00089 0.00105 0.00016 3.13482 D49 0.00061 0.00000 -0.00138 0.00123 -0.00015 0.00046 D50 -0.07035 0.00002 -0.00048 0.00061 0.00014 -0.07022 D51 1.86388 0.00009 -0.00005 0.00089 0.00084 1.86471 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014202 0.001800 NO RMS Displacement 0.004406 0.001200 NO Predicted change in Energy=-2.036944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025793 1.517761 -0.587995 2 6 0 1.321725 2.660848 -0.629846 3 1 0 1.746519 0.593020 -1.079540 4 1 0 0.386767 2.807162 -1.150126 5 6 0 1.948243 3.825557 0.094555 6 1 0 1.380642 4.774912 0.032274 7 6 0 3.317241 1.567614 0.161491 8 1 0 3.859886 0.605442 0.164457 9 6 0 2.287021 3.382404 1.519485 10 6 0 3.125715 2.156587 1.534862 11 16 0 4.322179 2.882273 -0.731496 12 8 0 3.209532 4.149039 -0.535329 13 8 0 4.415874 2.461369 -2.122539 14 6 0 3.673017 1.620213 2.629106 15 6 0 1.854228 4.040864 2.594543 16 1 0 2.075834 3.740264 3.609617 17 1 0 1.244826 4.932610 2.541370 18 1 0 4.275314 0.724048 2.619733 19 1 0 3.553248 2.035812 3.619537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343172 0.000000 3 H 1.083862 2.158376 0.000000 4 H 2.159850 1.079929 2.599295 0.000000 5 C 2.407864 1.507921 3.445067 2.241554 0.000000 6 H 3.377867 2.216110 4.342605 2.501579 1.107847 7 C 1.494005 2.409036 2.226468 3.441583 2.641389 8 H 2.182294 3.361230 2.452346 4.317204 3.745451 9 C 2.826058 2.464155 3.850680 3.326964 1.530222 10 C 2.474762 2.862624 3.343953 3.890275 2.499277 11 S 2.675047 3.010330 3.463502 3.958328 2.684719 12 O 2.885765 2.405715 3.883536 3.185375 1.446460 13 O 2.992943 3.441174 3.421116 4.159190 3.586881 14 C 3.615740 4.151176 4.303553 5.146929 3.776551 15 C 4.064976 3.547490 5.039655 4.206900 2.511003 16 H 4.749944 4.439241 5.657012 5.136028 3.518411 17 H 4.697236 3.901721 5.674040 4.345220 2.776196 18 H 3.997479 4.799441 4.482922 5.802757 4.627217 19 H 4.506087 4.840208 5.237102 5.776787 4.266699 6 7 8 9 10 6 H 0.000000 7 C 3.748849 0.000000 8 H 4.852690 1.104648 0.000000 9 C 2.229888 2.489772 3.467206 0.000000 10 C 3.486930 1.506559 2.196148 1.485352 0.000000 11 S 3.580232 1.880334 2.490062 3.075535 2.663555 12 O 2.014629 2.675988 3.670114 2.379289 2.874471 13 O 4.382731 2.687486 2.997322 4.317946 3.890242 14 C 4.685152 2.493686 2.671922 2.501512 1.335892 15 C 2.707090 3.765251 4.661556 1.332903 2.508008 16 H 3.788294 4.260408 4.987893 2.131036 2.813342 17 H 2.517713 4.613233 5.586826 2.129215 3.501015 18 H 5.611022 2.769921 2.492995 3.497243 2.133234 19 H 5.009126 3.497570 3.752007 2.797652 2.131488 11 12 13 14 15 11 S 0.000000 12 O 1.697398 0.000000 13 O 1.456345 2.612035 0.000000 14 C 3.647993 4.077184 4.882367 0.000000 15 C 4.300657 3.412426 5.595328 3.027993 0.000000 16 H 4.962608 4.316590 6.322102 2.829667 1.081593 17 H 4.938181 3.733648 6.157485 4.108015 1.081392 18 H 3.986335 4.777119 5.052443 1.079796 4.106526 19 H 4.498804 4.674054 5.822084 1.080751 2.820906 16 17 18 19 16 H 0.000000 17 H 1.803722 0.000000 18 H 3.862013 5.186713 0.000000 19 H 2.255661 3.857809 1.800476 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 0.541903 -0.118653 1.716201 2 6 0 0.173199 -1.354739 1.341689 3 1 0 1.002746 0.136322 2.663497 4 1 0 0.280466 -2.251564 1.933672 5 6 0 -0.400395 -1.457967 -0.049052 6 1 0 -0.674888 -2.483200 -0.366663 7 6 0 0.334156 0.963773 0.707615 8 1 0 0.655290 1.959878 1.061022 9 6 0 -1.525834 -0.430095 -0.184870 10 6 0 -1.071846 0.939714 0.166968 11 16 0 1.369228 0.428581 -0.768138 12 8 0 0.612770 -1.072111 -1.006579 13 8 0 2.733736 0.270494 -0.284333 14 6 0 -1.803599 2.047556 0.019222 15 6 0 -2.757496 -0.765536 -0.568431 16 1 0 -3.568526 -0.056271 -0.663389 17 1 0 -3.048943 -1.776624 -0.817765 18 1 0 -1.456863 3.034478 0.287027 19 1 0 -2.809513 2.048315 -0.375945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655431 0.9797549 0.8638484 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2274792323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002562 -0.000025 0.000694 Ang= -0.30 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) = -0.340870913607E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009723 -0.000011037 -0.000036876 2 6 0.000034882 0.000032764 0.000002282 3 1 0.000018375 0.000026808 0.000016355 4 1 -0.000015270 -0.000005717 0.000020340 5 6 0.000014958 -0.000145515 0.000153586 6 1 -0.000014562 0.000063745 -0.000036572 7 6 -0.000111715 -0.000117224 -0.000040322 8 1 -0.000029211 -0.000043647 -0.000007257 9 6 -0.000036156 0.000002928 -0.000052025 10 6 -0.000021369 0.000047331 0.000115805 11 16 0.000004559 0.000203846 0.000008853 12 8 0.000121675 -0.000125083 -0.000148051 13 8 -0.000007838 0.000055201 0.000034419 14 6 0.000075033 0.000022858 -0.000032240 15 6 -0.000009278 -0.000014140 -0.000019720 16 1 -0.000013438 0.000003999 -0.000005196 17 1 0.000005317 0.000019788 0.000004577 18 1 -0.000002154 0.000000090 0.000013517 19 1 -0.000004084 -0.000016995 0.000008525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203846 RMS 0.000061370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176637 RMS 0.000033116 Search for a local minimum. Step number 27 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 13 15 14 16 17 19 18 20 21 22 23 24 25 26 27 DE= -2.58D-06 DEPred=-2.04D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 4.4595D-01 7.1007D-02 Trust test= 1.27D+00 RLast= 2.37D-02 DXMaxT set to 2.65D-01 ITU= 1 1 1 1 1 -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00283 0.00995 0.01439 0.01728 0.01787 Eigenvalues --- 0.01849 0.01903 0.02187 0.02621 0.04322 Eigenvalues --- 0.04535 0.04801 0.05594 0.06731 0.08069 Eigenvalues --- 0.08980 0.09122 0.09981 0.12510 0.13524 Eigenvalues --- 0.14857 0.15707 0.15972 0.15997 0.16020 Eigenvalues --- 0.16070 0.16160 0.18982 0.21247 0.23252 Eigenvalues --- 0.24891 0.32730 0.33750 0.34447 0.36526 Eigenvalues --- 0.37047 0.37175 0.37225 0.37254 0.37619 Eigenvalues --- 0.39168 0.40410 0.42352 0.45235 0.47675 Eigenvalues --- 0.54548 0.64060 0.66088 0.77605 0.80577 Eigenvalues --- 1.07398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.12441672D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45396 -0.60317 -0.03249 0.31143 -0.12973 Iteration 1 RMS(Cart)= 0.00153054 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53823 -0.00003 -0.00004 0.00007 0.00003 2.53826 R2 2.04820 -0.00004 0.00005 -0.00007 -0.00003 2.04818 R3 2.82326 -0.00003 0.00003 0.00001 0.00004 2.82330 R4 2.04077 0.00000 -0.00002 0.00002 0.00000 2.04077 R5 2.84956 -0.00003 -0.00001 -0.00003 -0.00004 2.84952 R6 2.09353 0.00006 -0.00015 0.00019 0.00004 2.09357 R7 2.89170 -0.00006 -0.00007 -0.00006 -0.00013 2.89157 R8 2.73341 0.00006 0.00021 0.00002 0.00023 2.73364 R9 2.08748 0.00002 -0.00002 0.00006 0.00004 2.08753 R10 2.84698 0.00009 -0.00015 0.00021 0.00006 2.84704 R11 3.55332 0.00014 -0.00009 0.00007 -0.00002 3.55329 R12 2.80691 0.00001 0.00009 -0.00016 -0.00007 2.80684 R13 2.51882 -0.00001 -0.00003 0.00001 -0.00002 2.51880 R14 2.52447 0.00002 0.00004 -0.00002 0.00002 2.52449 R15 3.20762 -0.00018 -0.00044 -0.00005 -0.00049 3.20713 R16 2.75209 -0.00005 -0.00006 -0.00004 -0.00010 2.75199 R17 2.04052 0.00000 0.00001 0.00000 0.00000 2.04052 R18 2.04232 0.00000 -0.00003 0.00001 -0.00001 2.04231 R19 2.04392 -0.00001 0.00000 -0.00001 -0.00001 2.04391 R20 2.04353 0.00001 -0.00003 0.00004 0.00001 2.04354 A1 2.18573 0.00002 -0.00005 0.00012 0.00007 2.18580 A2 2.02678 -0.00002 0.00020 -0.00011 0.00009 2.02687 A3 2.06998 0.00000 -0.00015 -0.00001 -0.00015 2.06983 A4 2.19460 0.00000 0.00011 0.00002 0.00013 2.19473 A5 2.00929 0.00001 -0.00013 -0.00004 -0.00017 2.00912 A6 2.07888 -0.00001 0.00002 0.00003 0.00005 2.07893 A7 2.00646 -0.00002 0.00014 -0.00005 0.00009 2.00655 A8 1.89193 0.00003 0.00012 -0.00006 0.00006 1.89198 A9 1.90269 0.00000 -0.00051 0.00011 -0.00040 1.90229 A10 1.99758 0.00000 -0.00008 0.00012 0.00004 1.99763 A11 1.80352 -0.00002 0.00007 -0.00026 -0.00019 1.80334 A12 1.85169 0.00001 0.00023 0.00015 0.00038 1.85208 A13 1.97895 -0.00002 -0.00052 -0.00007 -0.00059 1.97836 A14 1.93956 0.00003 0.00035 0.00025 0.00061 1.94017 A15 1.82046 0.00001 0.00014 0.00005 0.00019 1.82064 A16 1.98288 0.00001 0.00007 -0.00008 -0.00001 1.98287 A17 1.92594 0.00003 0.00068 0.00008 0.00075 1.92669 A18 1.80034 -0.00005 -0.00071 -0.00022 -0.00093 1.79941 A19 1.95373 0.00000 0.00005 -0.00008 -0.00003 1.95371 A20 2.13661 -0.00004 0.00010 -0.00011 -0.00002 2.13660 A21 2.19281 0.00003 -0.00015 0.00019 0.00004 2.19286 A22 1.96598 -0.00004 -0.00004 -0.00005 -0.00009 1.96589 A23 2.13844 -0.00002 0.00019 -0.00015 0.00004 2.13848 A24 2.17872 0.00006 -0.00016 0.00019 0.00003 2.17875 A25 1.68763 0.00000 0.00008 -0.00009 -0.00002 1.68761 A26 1.86077 0.00002 0.00027 0.00008 0.00035 1.86112 A27 1.94792 -0.00005 0.00013 -0.00027 -0.00013 1.94779 A28 2.04318 0.00002 0.00017 0.00000 0.00018 2.04336 A29 2.15873 0.00001 0.00000 0.00006 0.00006 2.15878 A30 2.15418 0.00001 0.00003 0.00004 0.00007 2.15425 A31 1.97026 -0.00002 -0.00003 -0.00010 -0.00013 1.97013 A32 2.15691 0.00001 -0.00002 0.00006 0.00003 2.15694 A33 2.15399 0.00000 0.00005 0.00000 0.00006 2.15404 A34 1.97229 -0.00001 -0.00003 -0.00006 -0.00009 1.97220 D1 0.00744 0.00001 -0.00020 0.00033 0.00013 0.00757 D2 -3.10287 0.00001 0.00012 -0.00007 0.00005 -3.10282 D3 3.10824 0.00000 -0.00016 0.00046 0.00030 3.10854 D4 -0.00207 0.00001 0.00016 0.00006 0.00022 -0.00185 D5 -3.13840 0.00000 -0.00056 -0.00020 -0.00076 -3.13916 D6 0.88607 -0.00001 -0.00052 -0.00025 -0.00077 0.88530 D7 -1.04259 0.00003 0.00007 -0.00012 -0.00004 -1.04264 D8 -0.03476 0.00000 -0.00052 -0.00008 -0.00059 -0.03536 D9 -2.29348 -0.00001 -0.00049 -0.00012 -0.00061 -2.29408 D10 2.06105 0.00002 0.00011 0.00001 0.00012 2.06117 D11 3.11047 -0.00003 -0.00005 -0.00032 -0.00037 3.11010 D12 -0.91256 -0.00002 0.00006 -0.00025 -0.00019 -0.91275 D13 1.09572 0.00000 0.00013 -0.00004 0.00008 1.09581 D14 -0.00206 -0.00003 0.00025 -0.00069 -0.00044 -0.00250 D15 2.25810 -0.00002 0.00036 -0.00062 -0.00026 2.25784 D16 -2.01681 0.00001 0.00043 -0.00042 0.00001 -2.01680 D17 0.94464 0.00001 0.00029 0.00071 0.00099 0.94564 D18 -2.19003 0.00001 0.00015 0.00107 0.00122 -2.18881 D19 -3.07345 0.00001 0.00051 0.00068 0.00120 -3.07225 D20 0.07506 0.00000 0.00037 0.00105 0.00142 0.07648 D21 -1.09670 -0.00001 0.00070 0.00053 0.00123 -1.09547 D22 2.05181 -0.00001 0.00056 0.00090 0.00146 2.05327 D23 -0.92323 -0.00003 -0.00131 0.00007 -0.00124 -0.92448 D24 -3.06498 0.00000 -0.00126 0.00022 -0.00104 -3.06602 D25 1.11088 0.00001 -0.00131 0.00013 -0.00118 1.10970 D26 -0.79231 0.00001 0.00084 0.00065 0.00149 -0.79082 D27 2.35931 0.00002 0.00137 0.00153 0.00289 2.36220 D28 -3.04894 0.00002 0.00118 0.00060 0.00178 -3.04716 D29 0.10268 0.00002 0.00171 0.00148 0.00319 0.10587 D30 1.14924 0.00001 0.00078 0.00070 0.00147 1.15071 D31 -1.98233 0.00002 0.00131 0.00157 0.00288 -1.97945 D32 1.00915 -0.00003 -0.00097 0.00017 -0.00081 1.00835 D33 -0.99724 0.00002 -0.00122 0.00047 -0.00075 -0.99799 D34 3.14025 -0.00003 -0.00115 0.00015 -0.00100 3.13925 D35 1.13385 0.00001 -0.00139 0.00045 -0.00094 1.13291 D36 -1.01903 -0.00004 -0.00113 -0.00004 -0.00117 -1.02020 D37 -3.02542 0.00001 -0.00138 0.00026 -0.00112 -3.02654 D38 -0.10515 -0.00002 -0.00063 -0.00088 -0.00151 -0.10666 D39 3.02614 -0.00002 -0.00118 -0.00178 -0.00296 3.02319 D40 3.02926 -0.00001 -0.00048 -0.00127 -0.00175 3.02751 D41 -0.12264 -0.00002 -0.00103 -0.00217 -0.00319 -0.12583 D42 3.13314 0.00000 -0.00058 -0.00014 -0.00072 3.13242 D43 -0.00919 -0.00001 -0.00055 -0.00027 -0.00082 -0.01001 D44 -0.00055 -0.00001 -0.00074 0.00028 -0.00046 -0.00101 D45 3.14030 -0.00002 -0.00072 0.00015 -0.00057 3.13974 D46 -0.01805 -0.00001 -0.00033 -0.00073 -0.00106 -0.01911 D47 3.13078 0.00001 0.00009 -0.00068 -0.00059 3.13019 D48 3.13482 0.00000 0.00027 0.00025 0.00052 3.13534 D49 0.00046 0.00002 0.00069 0.00031 0.00099 0.00145 D50 -0.07022 0.00004 0.00144 -0.00013 0.00131 -0.06891 D51 1.86471 0.00005 0.00181 -0.00016 0.00166 1.86637 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005899 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-3.917409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024891 1.518101 -0.588394 2 6 0 1.321400 2.661566 -0.630152 3 1 0 1.745334 0.593591 -1.080183 4 1 0 0.386579 2.808568 -1.150488 5 6 0 1.948562 3.825646 0.094659 6 1 0 1.381832 4.775544 0.032309 7 6 0 3.316117 1.566944 0.161583 8 1 0 3.857376 0.603966 0.164685 9 6 0 2.286611 3.382050 1.519548 10 6 0 3.125519 2.156425 1.534900 11 16 0 4.322417 2.881233 -0.730387 12 8 0 3.210126 4.148157 -0.535453 13 8 0 4.417647 2.460719 -2.121388 14 6 0 3.675005 1.621501 2.628771 15 6 0 1.852865 4.039888 2.594591 16 1 0 2.073392 3.738628 3.609699 17 1 0 1.243742 4.931831 2.541446 18 1 0 4.277820 0.725684 2.619359 19 1 0 3.556369 2.037759 3.619053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343188 0.000000 3 H 1.083849 2.158419 0.000000 4 H 2.159934 1.079930 2.599477 0.000000 5 C 2.407727 1.507901 3.444958 2.241568 0.000000 6 H 3.377829 2.216169 4.342637 2.501705 1.107869 7 C 1.494027 2.409137 2.226378 3.441708 2.641292 8 H 2.181920 3.361051 2.451638 4.316988 3.745358 9 C 2.825990 2.464130 3.850595 3.326874 1.530152 10 C 2.475322 2.863121 3.344551 3.890808 2.499165 11 S 2.675242 3.010715 3.463672 3.958862 2.684736 12 O 2.885269 2.405453 3.882948 3.185150 1.446581 13 O 2.993974 3.442509 3.422211 4.160907 3.587516 14 C 3.617142 4.152321 4.305411 5.148365 3.776319 15 C 4.064529 3.546998 5.039096 4.206157 2.510920 16 H 4.749429 4.438681 5.656312 5.135146 3.518332 17 H 4.696769 3.901175 5.673457 4.344347 2.776181 18 H 3.999162 4.800769 4.485259 5.804473 4.627021 19 H 4.507559 4.841484 5.239112 5.778429 4.266491 6 7 8 9 10 6 H 0.000000 7 C 3.748771 0.000000 8 H 4.852618 1.104671 0.000000 9 C 2.229872 2.489691 3.467089 0.000000 10 C 3.486834 1.506591 2.196186 1.485315 0.000000 11 S 3.580106 1.880321 2.490656 3.075310 2.662600 12 O 2.014603 2.675771 3.670207 2.379669 2.874111 13 O 4.383263 2.687779 2.997927 4.318168 3.889811 14 C 4.684895 2.493751 2.672144 2.501509 1.335901 15 C 2.707093 3.765114 4.661337 1.332893 2.507992 16 H 3.788294 4.260291 4.987668 2.131042 2.813384 17 H 2.517789 4.613128 5.586635 2.129242 3.501014 18 H 5.610788 2.770064 2.493393 3.497253 2.133276 19 H 5.008874 3.497641 3.752203 2.797736 2.131527 11 12 13 14 15 11 S 0.000000 12 O 1.697141 0.000000 13 O 1.456291 2.611655 0.000000 14 C 3.645547 4.075833 4.880554 0.000000 15 C 4.300773 3.413363 5.595742 3.028194 0.000000 16 H 4.962821 4.317656 6.322494 2.830126 1.081588 17 H 4.938429 3.734717 6.158090 4.108156 1.081396 18 H 3.983614 4.775576 5.050205 1.079797 4.106698 19 H 4.496211 4.672642 5.820082 1.080743 2.821342 16 17 18 19 16 H 0.000000 17 H 1.803667 0.000000 18 H 3.862397 5.186846 0.000000 19 H 2.256605 3.858126 1.800395 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 0.541896 -0.123569 1.716297 2 6 0 0.172452 -1.358534 1.338769 3 1 0 1.002975 0.128878 2.664139 4 1 0 0.279115 -2.256934 1.928472 5 6 0 -0.401232 -1.457761 -0.052204 6 1 0 -0.676085 -2.482018 -0.372714 7 6 0 0.334498 0.961602 0.710561 8 1 0 0.655749 1.956494 1.067334 9 6 0 -1.526154 -0.429072 -0.185296 10 6 0 -1.071170 0.939767 0.168863 11 16 0 1.368873 0.430004 -0.766964 12 8 0 0.612651 -1.070038 -1.008399 13 8 0 2.733752 0.270846 -0.284724 14 6 0 -1.801185 2.048719 0.020757 15 6 0 -2.758300 -0.763174 -0.568435 16 1 0 -3.569205 -0.053442 -0.660887 17 1 0 -3.050370 -1.773530 -0.820018 18 1 0 -1.453601 3.034994 0.289846 19 1 0 -2.806607 2.051158 -0.375633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653005 0.9799626 0.8638903 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2284793528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000998 -0.000019 0.000238 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) = -0.340877640343E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009222 0.000019523 0.000011176 2 6 0.000040939 0.000002176 0.000026126 3 1 0.000010817 0.000027530 0.000006549 4 1 -0.000004631 -0.000009144 0.000013863 5 6 0.000038212 -0.000100646 0.000068056 6 1 -0.000014722 0.000052224 -0.000032634 7 6 -0.000155720 -0.000159988 -0.000027960 8 1 0.000013123 -0.000004726 -0.000008302 9 6 -0.000045529 0.000007925 -0.000049306 10 6 0.000014866 0.000031520 0.000099611 11 16 0.000082605 0.000142252 -0.000016349 12 8 0.000035189 -0.000040119 -0.000062676 13 8 -0.000013962 0.000026687 0.000000282 14 6 0.000024961 -0.000007969 -0.000033314 15 6 -0.000006269 0.000000969 -0.000001900 16 1 -0.000003851 0.000001977 -0.000003435 17 1 -0.000006020 0.000010877 -0.000000877 18 1 0.000001716 0.000002631 0.000004331 19 1 -0.000002501 -0.000003698 0.000006760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159988 RMS 0.000047411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149336 RMS 0.000024253 Search for a local minimum. Step number 28 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 13 14 16 17 19 18 20 21 22 23 24 25 26 27 28 DE= -6.73D-07 DEPred=-3.92D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.62D-03 DXMaxT set to 2.65D-01 ITU= 0 1 1 1 1 1 -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00264 0.00902 0.01441 0.01598 0.01737 Eigenvalues --- 0.01833 0.01905 0.02150 0.02597 0.04326 Eigenvalues --- 0.04465 0.04741 0.05523 0.06701 0.07768 Eigenvalues --- 0.09101 0.09216 0.10048 0.11884 0.13548 Eigenvalues --- 0.14876 0.15708 0.15963 0.15998 0.16026 Eigenvalues --- 0.16074 0.16165 0.18927 0.21245 0.22948 Eigenvalues --- 0.24901 0.32720 0.33716 0.34434 0.36630 Eigenvalues --- 0.37011 0.37176 0.37226 0.37249 0.37495 Eigenvalues --- 0.39009 0.40311 0.42775 0.45640 0.48231 Eigenvalues --- 0.53077 0.64830 0.66567 0.78502 0.80348 Eigenvalues --- 1.02040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.06857529D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77367 -0.74949 -0.42533 0.45573 -0.05459 Iteration 1 RMS(Cart)= 0.00100953 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53826 -0.00005 -0.00006 -0.00002 -0.00007 2.53818 R2 2.04818 -0.00003 -0.00011 0.00001 -0.00010 2.04807 R3 2.82330 -0.00004 -0.00001 -0.00008 -0.00009 2.82321 R4 2.04077 0.00000 0.00000 0.00000 -0.00001 2.04077 R5 2.84952 -0.00004 -0.00011 -0.00002 -0.00013 2.84939 R6 2.09357 0.00005 0.00015 0.00006 0.00021 2.09378 R7 2.89157 -0.00004 -0.00009 -0.00004 -0.00013 2.89143 R8 2.73364 0.00003 0.00013 -0.00003 0.00010 2.73374 R9 2.08753 0.00001 0.00007 -0.00004 0.00004 2.08756 R10 2.84704 0.00007 0.00020 0.00005 0.00025 2.84729 R11 3.55329 0.00015 0.00004 0.00018 0.00023 3.55352 R12 2.80684 0.00003 0.00014 -0.00008 0.00005 2.80689 R13 2.51880 0.00001 -0.00003 0.00003 0.00000 2.51880 R14 2.52449 0.00000 -0.00002 -0.00001 -0.00003 2.52445 R15 3.20713 -0.00006 -0.00026 0.00001 -0.00025 3.20688 R16 2.75199 -0.00001 -0.00010 0.00007 -0.00003 2.75196 R17 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R18 2.04231 0.00001 0.00000 0.00002 0.00002 2.04233 R19 2.04391 0.00000 -0.00002 0.00000 -0.00001 2.04389 R20 2.04354 0.00001 0.00004 0.00001 0.00005 2.04359 A1 2.18580 0.00000 0.00007 -0.00003 0.00004 2.18583 A2 2.02687 0.00000 0.00002 0.00001 0.00003 2.02690 A3 2.06983 0.00000 -0.00009 0.00002 -0.00007 2.06976 A4 2.19473 -0.00001 0.00004 -0.00003 0.00001 2.19474 A5 2.00912 0.00002 -0.00004 0.00000 -0.00005 2.00907 A6 2.07893 -0.00001 0.00001 0.00004 0.00004 2.07897 A7 2.00655 -0.00001 -0.00009 0.00002 -0.00007 2.00648 A8 1.89198 0.00000 -0.00010 -0.00005 -0.00015 1.89184 A9 1.90229 0.00001 0.00000 -0.00001 -0.00001 1.90228 A10 1.99763 0.00000 0.00022 0.00001 0.00023 1.99786 A11 1.80334 -0.00002 -0.00026 -0.00006 -0.00032 1.80302 A12 1.85208 0.00002 0.00024 0.00010 0.00034 1.85242 A13 1.97836 0.00000 -0.00028 0.00012 -0.00016 1.97821 A14 1.94017 0.00000 0.00021 0.00011 0.00032 1.94049 A15 1.82064 0.00001 0.00026 0.00002 0.00029 1.82093 A16 1.98287 0.00001 0.00009 -0.00003 0.00007 1.98293 A17 1.92669 0.00000 0.00022 -0.00007 0.00015 1.92684 A18 1.79941 -0.00002 -0.00051 -0.00018 -0.00069 1.79872 A19 1.95371 0.00000 -0.00006 -0.00001 -0.00006 1.95364 A20 2.13660 -0.00003 -0.00005 -0.00001 -0.00006 2.13653 A21 2.19286 0.00003 0.00011 0.00002 0.00013 2.19299 A22 1.96589 -0.00003 -0.00012 0.00000 -0.00013 1.96576 A23 2.13848 -0.00002 -0.00001 -0.00007 -0.00008 2.13840 A24 2.17875 0.00005 0.00012 0.00008 0.00020 2.17895 A25 1.68761 -0.00002 -0.00001 -0.00005 -0.00006 1.68755 A26 1.86112 0.00001 0.00017 0.00006 0.00023 1.86135 A27 1.94779 -0.00003 -0.00026 -0.00010 -0.00037 1.94742 A28 2.04336 0.00002 0.00006 0.00003 0.00008 2.04344 A29 2.15878 0.00000 0.00006 0.00001 0.00007 2.15885 A30 2.15425 0.00000 0.00004 0.00000 0.00004 2.15429 A31 1.97013 -0.00001 -0.00010 0.00000 -0.00010 1.97002 A32 2.15694 0.00000 0.00002 0.00002 0.00004 2.15698 A33 2.15404 0.00000 0.00003 -0.00002 0.00001 2.15406 A34 1.97220 0.00000 -0.00005 0.00000 -0.00005 1.97214 D1 0.00757 0.00001 0.00030 0.00016 0.00047 0.00804 D2 -3.10282 0.00001 0.00008 0.00012 0.00020 -3.10262 D3 3.10854 0.00000 0.00037 0.00005 0.00042 3.10896 D4 -0.00185 0.00001 0.00014 0.00001 0.00015 -0.00169 D5 -3.13916 0.00001 -0.00020 0.00002 -0.00019 -3.13935 D6 0.88530 0.00000 -0.00028 -0.00014 -0.00042 0.88488 D7 -1.04264 0.00002 0.00009 0.00001 0.00010 -1.04254 D8 -0.03536 0.00000 -0.00014 -0.00009 -0.00023 -0.03559 D9 -2.29408 -0.00001 -0.00021 -0.00025 -0.00046 -2.29454 D10 2.06117 0.00001 0.00015 -0.00009 0.00006 2.06122 D11 3.11010 -0.00002 -0.00046 -0.00003 -0.00050 3.10960 D12 -0.91275 -0.00003 -0.00032 -0.00005 -0.00037 -0.91311 D13 1.09581 0.00000 -0.00008 0.00004 -0.00005 1.09576 D14 -0.00250 -0.00001 -0.00067 -0.00007 -0.00074 -0.00325 D15 2.25784 -0.00002 -0.00053 -0.00008 -0.00061 2.25722 D16 -2.01680 0.00001 -0.00029 0.00000 -0.00029 -2.01709 D17 0.94564 0.00001 0.00070 0.00026 0.00097 0.94660 D18 -2.18881 0.00001 0.00065 0.00031 0.00095 -2.18786 D19 -3.07225 0.00000 0.00067 0.00026 0.00093 -3.07132 D20 0.07648 0.00000 0.00061 0.00031 0.00092 0.07740 D21 -1.09547 -0.00001 0.00062 0.00025 0.00088 -1.09459 D22 2.05327 -0.00001 0.00057 0.00030 0.00086 2.05413 D23 -0.92448 0.00000 -0.00052 -0.00009 -0.00061 -0.92509 D24 -3.06602 0.00001 -0.00027 -0.00008 -0.00035 -3.06637 D25 1.10970 0.00001 -0.00050 -0.00010 -0.00061 1.10910 D26 -0.79082 0.00001 0.00070 0.00035 0.00105 -0.78977 D27 2.36220 0.00001 0.00163 0.00009 0.00172 2.36393 D28 -3.04716 0.00000 0.00082 0.00011 0.00093 -3.04623 D29 0.10587 0.00000 0.00175 -0.00015 0.00160 0.10747 D30 1.15071 0.00001 0.00083 0.00033 0.00115 1.15186 D31 -1.97945 0.00001 0.00176 0.00007 0.00183 -1.97762 D32 1.00835 -0.00003 -0.00051 -0.00007 -0.00058 1.00777 D33 -0.99799 0.00001 -0.00027 0.00004 -0.00023 -0.99822 D34 3.13925 -0.00002 -0.00057 0.00005 -0.00051 3.13874 D35 1.13291 0.00002 -0.00032 0.00016 -0.00016 1.13275 D36 -1.02020 -0.00002 -0.00064 -0.00012 -0.00076 -1.02096 D37 -3.02654 0.00001 -0.00040 -0.00001 -0.00041 -3.02695 D38 -0.10666 -0.00002 -0.00086 -0.00041 -0.00127 -0.10793 D39 3.02319 -0.00001 -0.00182 -0.00015 -0.00196 3.02122 D40 3.02751 -0.00001 -0.00080 -0.00046 -0.00126 3.02625 D41 -0.12583 -0.00001 -0.00176 -0.00020 -0.00195 -0.12778 D42 3.13242 0.00000 -0.00049 0.00021 -0.00028 3.13214 D43 -0.01001 0.00000 -0.00044 0.00022 -0.00022 -0.01023 D44 -0.00101 0.00000 -0.00056 0.00026 -0.00029 -0.00131 D45 3.13974 0.00000 -0.00050 0.00027 -0.00023 3.13950 D46 -0.01911 0.00000 -0.00041 0.00005 -0.00036 -0.01947 D47 3.13019 0.00001 -0.00007 -0.00013 -0.00020 3.12999 D48 3.13534 0.00000 0.00064 -0.00024 0.00040 3.13574 D49 0.00145 0.00000 0.00098 -0.00042 0.00056 0.00202 D50 -0.06891 0.00003 0.00066 0.00011 0.00078 -0.06813 D51 1.86637 0.00002 0.00077 0.00013 0.00090 1.86727 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003896 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-1.589485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024226 1.518293 -0.588467 2 6 0 1.321260 2.662038 -0.630141 3 1 0 1.744384 0.594012 -1.080404 4 1 0 0.386375 2.809429 -1.150244 5 6 0 1.948984 3.825709 0.094702 6 1 0 1.382851 4.776066 0.031986 7 6 0 3.315360 1.566425 0.161615 8 1 0 3.855967 0.603059 0.164689 9 6 0 2.286301 3.381813 1.519596 10 6 0 3.125458 2.156324 1.534994 11 16 0 4.322758 2.880514 -0.729666 12 8 0 3.210752 4.147618 -0.535434 13 8 0 4.418593 2.460541 -2.120771 14 6 0 3.676331 1.622167 2.628519 15 6 0 1.851790 4.039337 2.594521 16 1 0 2.071533 3.737791 3.609706 17 1 0 1.242681 4.931312 2.541217 18 1 0 4.279571 0.726636 2.618960 19 1 0 3.558431 2.038714 3.618780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343149 0.000000 3 H 1.083793 2.158356 0.000000 4 H 2.159902 1.079927 2.599449 0.000000 5 C 2.407603 1.507834 3.444793 2.241532 0.000000 6 H 3.377782 2.216150 4.342544 2.501658 1.107980 7 C 1.493978 2.409083 2.226245 3.441655 2.641179 8 H 2.181782 3.360936 2.451352 4.316849 3.745258 9 C 2.825831 2.463888 3.850390 3.326467 1.530081 10 C 2.475658 2.863334 3.344920 3.890967 2.499075 11 S 2.675600 3.011084 3.463975 3.959425 2.684730 12 O 2.885135 2.405430 3.882697 3.185254 1.446635 13 O 2.994792 3.443261 3.423111 4.162022 3.587614 14 C 3.617906 4.152897 4.306464 5.149025 3.776183 15 C 4.064088 3.546387 5.038539 4.205161 2.510812 16 H 4.749007 4.438069 5.655750 5.134076 3.518238 17 H 4.696215 3.900421 5.672743 4.343102 2.776087 18 H 4.000111 4.801462 4.486653 5.805333 4.626853 19 H 4.508387 4.842189 5.240254 5.779232 4.266473 6 7 8 9 10 6 H 0.000000 7 C 3.748759 0.000000 8 H 4.852618 1.104690 0.000000 9 C 2.230055 2.489720 3.467145 0.000000 10 C 3.486942 1.506722 2.196363 1.485344 0.000000 11 S 3.579984 1.880441 2.490896 3.075327 2.662078 12 O 2.014481 2.675701 3.670200 2.379960 2.873882 13 O 4.383121 2.688094 2.998352 4.318296 3.889648 14 C 4.684989 2.493797 2.672323 2.501650 1.335883 15 C 2.707261 3.765151 4.661418 1.332892 2.508100 16 H 3.788453 4.260430 4.987874 2.131058 2.813579 17 H 2.517934 4.613130 5.586673 2.129272 3.501127 18 H 5.610821 2.770107 2.493623 3.497384 2.133300 19 H 5.009126 3.497732 3.752382 2.798000 2.131540 11 12 13 14 15 11 S 0.000000 12 O 1.697008 0.000000 13 O 1.456275 2.611208 0.000000 14 C 3.643996 4.074956 4.879507 0.000000 15 C 4.301020 3.413959 5.595986 3.028666 0.000000 16 H 4.963173 4.318328 6.322850 2.830896 1.081581 17 H 4.938757 3.735406 6.158349 4.108615 1.081422 18 H 3.981752 4.774483 5.048842 1.079799 4.107153 19 H 4.494641 4.671814 5.818957 1.080753 2.822096 16 17 18 19 16 H 0.000000 17 H 1.803650 0.000000 18 H 3.863168 5.187296 0.000000 19 H 2.257833 3.858881 1.800342 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 0.541546 -0.126592 1.716482 2 6 0 0.171650 -1.360769 1.336967 3 1 0 1.002648 0.124183 2.664693 4 1 0 0.277549 -2.260097 1.925387 5 6 0 -0.401708 -1.457514 -0.054243 6 1 0 -0.676503 -2.481327 -0.376598 7 6 0 0.334711 0.960253 0.712512 8 1 0 0.656219 1.954411 1.071151 9 6 0 -1.526381 -0.428434 -0.185592 10 6 0 -1.070759 0.939884 0.169878 11 16 0 1.368792 0.430935 -0.766190 12 8 0 0.612625 -1.068667 -1.009586 13 8 0 2.733806 0.270601 -0.284771 14 6 0 -1.799498 2.049622 0.021532 15 6 0 -2.758786 -0.761868 -0.568478 16 1 0 -3.569682 -0.051952 -0.659502 17 1 0 -3.051155 -1.771873 -0.821230 18 1 0 -1.451221 3.035468 0.291299 19 1 0 -2.804617 2.053259 -0.375645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650890 0.9800794 0.8639124 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2277438787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000607 0.000027 0.000172 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) = -0.340880117880E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034366 0.000002191 0.000025794 2 6 -0.000005688 0.000013012 0.000011229 3 1 -0.000003678 0.000000746 -0.000005138 4 1 -0.000001663 -0.000004401 0.000000394 5 6 0.000018478 -0.000009945 0.000012270 6 1 0.000002669 0.000011434 -0.000006159 7 6 -0.000110863 -0.000128802 0.000030172 8 1 0.000016591 0.000017909 0.000000342 9 6 -0.000005082 0.000013512 -0.000023393 10 6 0.000005757 0.000011537 0.000016275 11 16 0.000074452 0.000083905 -0.000039448 12 8 -0.000010097 -0.000005234 -0.000003606 13 8 -0.000006822 0.000005194 -0.000006436 14 6 0.000000985 -0.000009269 -0.000007512 15 6 -0.000007321 -0.000004147 0.000004234 16 1 0.000001309 -0.000001431 -0.000002681 17 1 -0.000001353 -0.000001118 -0.000003730 18 1 -0.000000733 0.000001621 -0.000002505 19 1 -0.000001310 0.000003286 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128802 RMS 0.000029398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110376 RMS 0.000012790 Search for a local minimum. Step number 29 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 13 14 16 17 19 18 20 21 22 23 24 25 26 27 28 29 DE= -2.48D-07 DEPred=-1.59D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.06D-03 DXMaxT set to 2.65D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 -1 -1 0 0 -1 0 -1 1 1 0 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00248 0.00898 0.01428 0.01673 0.01760 Eigenvalues --- 0.01833 0.01907 0.02100 0.02588 0.04330 Eigenvalues --- 0.04558 0.04744 0.05618 0.06231 0.07468 Eigenvalues --- 0.08906 0.09130 0.10042 0.11743 0.13584 Eigenvalues --- 0.14908 0.15708 0.15940 0.15995 0.16024 Eigenvalues --- 0.16074 0.16165 0.18637 0.21243 0.22275 Eigenvalues --- 0.24907 0.32834 0.33607 0.34470 0.35741 Eigenvalues --- 0.36904 0.37178 0.37181 0.37231 0.37328 Eigenvalues --- 0.38572 0.39953 0.41077 0.45599 0.46471 Eigenvalues --- 0.51756 0.62910 0.67239 0.78608 0.80861 Eigenvalues --- 0.99523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.72257787D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52433 -0.69139 0.08792 0.21327 -0.13414 Iteration 1 RMS(Cart)= 0.00031156 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53818 0.00001 -0.00001 0.00004 0.00003 2.53821 R2 2.04807 0.00000 -0.00004 0.00003 -0.00001 2.04806 R3 2.82321 -0.00003 -0.00006 -0.00005 -0.00010 2.82311 R4 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R5 2.84939 -0.00001 -0.00005 0.00002 -0.00002 2.84937 R6 2.09378 0.00001 0.00010 -0.00002 0.00008 2.09386 R7 2.89143 -0.00002 -0.00003 -0.00001 -0.00004 2.89140 R8 2.73374 0.00000 -0.00001 -0.00001 -0.00003 2.73372 R9 2.08756 -0.00001 0.00001 -0.00004 -0.00002 2.08754 R10 2.84729 0.00000 0.00011 0.00000 0.00011 2.84740 R11 3.55352 0.00011 0.00012 0.00015 0.00027 3.55379 R12 2.80689 0.00001 0.00000 0.00001 0.00000 2.80689 R13 2.51880 0.00000 0.00001 -0.00001 0.00000 2.51880 R14 2.52445 -0.00001 -0.00001 0.00000 -0.00001 2.52445 R15 3.20688 0.00000 0.00000 0.00000 0.00000 3.20688 R16 2.75196 0.00000 0.00000 -0.00001 -0.00001 2.75195 R17 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R18 2.04233 0.00000 0.00001 0.00000 0.00001 2.04234 R19 2.04389 0.00000 -0.00001 0.00000 -0.00001 2.04389 R20 2.04359 0.00000 0.00002 -0.00001 0.00001 2.04361 A1 2.18583 -0.00001 0.00001 -0.00005 -0.00004 2.18580 A2 2.02690 0.00000 -0.00002 0.00004 0.00002 2.02692 A3 2.06976 0.00000 0.00001 0.00001 0.00002 2.06978 A4 2.19474 -0.00001 -0.00002 -0.00001 -0.00003 2.19471 A5 2.00907 0.00000 0.00001 0.00000 0.00001 2.00908 A6 2.07897 0.00000 0.00002 0.00001 0.00003 2.07900 A7 2.00648 0.00000 -0.00003 0.00003 0.00000 2.00649 A8 1.89184 -0.00001 -0.00009 -0.00002 -0.00010 1.89173 A9 1.90228 0.00001 0.00006 -0.00001 0.00005 1.90233 A10 1.99786 0.00000 0.00007 0.00000 0.00007 1.99793 A11 1.80302 -0.00001 -0.00012 -0.00001 -0.00013 1.80289 A12 1.85242 0.00001 0.00012 0.00000 0.00012 1.85254 A13 1.97821 0.00001 0.00007 0.00009 0.00016 1.97836 A14 1.94049 0.00000 0.00007 -0.00001 0.00006 1.94055 A15 1.82093 0.00000 0.00005 0.00002 0.00006 1.82099 A16 1.98293 0.00000 0.00000 0.00002 0.00002 1.98296 A17 1.92684 0.00000 -0.00009 -0.00004 -0.00013 1.92671 A18 1.79872 -0.00001 -0.00012 -0.00010 -0.00022 1.79850 A19 1.95364 0.00001 -0.00003 0.00002 0.00000 1.95364 A20 2.13653 0.00000 -0.00005 0.00003 -0.00002 2.13651 A21 2.19299 0.00000 0.00008 -0.00006 0.00002 2.19301 A22 1.96576 0.00000 -0.00004 0.00002 -0.00002 1.96574 A23 2.13840 -0.00001 -0.00007 0.00000 -0.00007 2.13833 A24 2.17895 0.00001 0.00011 -0.00002 0.00009 2.17904 A25 1.68755 -0.00002 -0.00004 0.00001 -0.00003 1.68753 A26 1.86135 0.00000 0.00002 0.00003 0.00004 1.86140 A27 1.94742 0.00000 -0.00013 -0.00002 -0.00015 1.94727 A28 2.04344 0.00002 0.00000 0.00002 0.00002 2.04346 A29 2.15885 0.00000 0.00002 -0.00001 0.00001 2.15887 A30 2.15429 0.00000 0.00000 -0.00001 -0.00001 2.15428 A31 1.97002 0.00000 -0.00002 0.00002 -0.00001 1.97002 A32 2.15698 0.00000 0.00001 -0.00001 0.00000 2.15699 A33 2.15406 0.00000 -0.00001 -0.00001 -0.00002 2.15404 A34 1.97214 0.00000 0.00000 0.00002 0.00001 1.97215 D1 0.00804 0.00000 0.00021 -0.00001 0.00020 0.00824 D2 -3.10262 0.00001 0.00011 0.00004 0.00014 -3.10247 D3 3.10896 0.00000 0.00015 -0.00001 0.00014 3.10910 D4 -0.00169 0.00000 0.00004 0.00004 0.00008 -0.00161 D5 -3.13935 0.00001 0.00004 0.00003 0.00007 -3.13928 D6 0.88488 0.00000 -0.00008 -0.00007 -0.00015 0.88473 D7 -1.04254 0.00001 0.00000 0.00004 0.00004 -1.04250 D8 -0.03559 0.00000 -0.00002 0.00004 0.00002 -0.03557 D9 -2.29454 -0.00001 -0.00015 -0.00006 -0.00021 -2.29475 D10 2.06122 0.00001 -0.00007 0.00005 -0.00002 2.06121 D11 3.10960 0.00000 -0.00015 -0.00001 -0.00016 3.10945 D12 -0.91311 -0.00001 -0.00015 0.00000 -0.00014 -0.91325 D13 1.09576 0.00000 -0.00002 -0.00001 -0.00003 1.09572 D14 -0.00325 0.00000 -0.00025 0.00004 -0.00021 -0.00346 D15 2.25722 0.00000 -0.00025 0.00005 -0.00020 2.25703 D16 -2.01709 0.00001 -0.00012 0.00003 -0.00009 -2.01718 D17 0.94660 0.00000 0.00033 -0.00004 0.00029 0.94690 D18 -2.18786 0.00000 0.00039 0.00015 0.00054 -2.18732 D19 -3.07132 0.00000 0.00028 -0.00001 0.00027 -3.07106 D20 0.07740 0.00000 0.00034 0.00018 0.00051 0.07791 D21 -1.09459 0.00000 0.00024 -0.00002 0.00022 -1.09437 D22 2.05413 0.00000 0.00030 0.00016 0.00047 2.05460 D23 -0.92509 0.00000 -0.00001 -0.00009 -0.00009 -0.92518 D24 -3.06637 0.00000 0.00007 -0.00012 -0.00005 -3.06642 D25 1.10910 0.00000 -0.00002 -0.00011 -0.00013 1.10897 D26 -0.78977 0.00000 0.00028 0.00003 0.00031 -0.78946 D27 2.36393 0.00000 0.00038 0.00001 0.00039 2.36432 D28 -3.04623 -0.00001 0.00012 -0.00011 0.00001 -3.04621 D29 0.10747 -0.00001 0.00021 -0.00012 0.00010 0.10757 D30 1.15186 0.00000 0.00031 -0.00001 0.00030 1.15216 D31 -1.97762 0.00000 0.00040 -0.00002 0.00038 -1.97724 D32 1.00777 -0.00001 -0.00002 -0.00012 -0.00014 1.00762 D33 -0.99822 0.00000 0.00012 -0.00011 0.00002 -0.99820 D34 3.13874 0.00000 0.00004 -0.00003 0.00001 3.13875 D35 1.13275 0.00001 0.00018 -0.00001 0.00017 1.13292 D36 -1.02096 0.00000 -0.00007 -0.00008 -0.00015 -1.02111 D37 -3.02695 0.00001 0.00007 -0.00006 0.00001 -3.02694 D38 -0.10793 -0.00001 -0.00040 0.00001 -0.00039 -0.10832 D39 3.02122 -0.00001 -0.00050 0.00002 -0.00048 3.02074 D40 3.02625 -0.00001 -0.00047 -0.00018 -0.00064 3.02561 D41 -0.12778 -0.00001 -0.00056 -0.00017 -0.00073 -0.12851 D42 3.13214 0.00000 -0.00006 -0.00009 -0.00015 3.13199 D43 -0.01023 0.00000 -0.00004 -0.00011 -0.00016 -0.01039 D44 -0.00131 0.00000 0.00001 0.00012 0.00013 -0.00118 D45 3.13950 0.00000 0.00003 0.00010 0.00012 3.13963 D46 -0.01947 0.00000 -0.00007 0.00001 -0.00006 -0.01953 D47 3.12999 0.00000 -0.00009 0.00003 -0.00006 3.12994 D48 3.13574 0.00000 0.00004 0.00000 0.00003 3.13577 D49 0.00202 0.00000 0.00002 0.00002 0.00004 0.00205 D50 -0.06813 0.00001 0.00003 0.00014 0.00017 -0.06797 D51 1.86727 0.00000 0.00000 0.00017 0.00016 1.86743 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.806325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,7) 1.494 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0799 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(5,6) 1.108 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5301 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4466 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1047 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5067 -DE/DX = 0.0 ! ! R11 R(7,11) 1.8804 -DE/DX = 0.0001 ! ! R12 R(9,10) 1.4853 -DE/DX = 0.0 ! ! R13 R(9,15) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.697 -DE/DX = 0.0 ! ! R16 R(11,13) 1.4563 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0798 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0808 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0816 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2391 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.1329 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.5885 -DE/DX = 0.0 ! ! A4 A(1,2,4) 125.7494 -DE/DX = 0.0 ! ! A5 A(1,2,5) 115.1112 -DE/DX = 0.0 ! ! A6 A(4,2,5) 119.1163 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.9629 -DE/DX = 0.0 ! ! A8 A(2,5,9) 108.3942 -DE/DX = 0.0 ! ! A9 A(2,5,12) 108.9925 -DE/DX = 0.0 ! ! A10 A(6,5,9) 114.4688 -DE/DX = 0.0 ! ! A11 A(6,5,12) 103.3054 -DE/DX = 0.0 ! ! A12 A(9,5,12) 106.1358 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.3428 -DE/DX = 0.0 ! ! A14 A(1,7,10) 111.1817 -DE/DX = 0.0 ! ! A15 A(1,7,11) 104.3315 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.6137 -DE/DX = 0.0 ! ! A17 A(8,7,11) 110.3998 -DE/DX = 0.0 ! ! A18 A(10,7,11) 103.0589 -DE/DX = 0.0 ! ! A19 A(5,9,10) 111.9354 -DE/DX = 0.0 ! ! A20 A(5,9,15) 122.4144 -DE/DX = 0.0 ! ! A21 A(10,9,15) 125.6488 -DE/DX = 0.0 ! ! A22 A(7,10,9) 112.6297 -DE/DX = 0.0 ! ! A23 A(7,10,14) 122.5214 -DE/DX = 0.0 ! ! A24 A(9,10,14) 124.8449 -DE/DX = 0.0 ! ! A25 A(7,11,12) 96.6897 -DE/DX = 0.0 ! ! A26 A(7,11,13) 106.6478 -DE/DX = 0.0 ! ! A27 A(12,11,13) 111.5792 -DE/DX = 0.0 ! ! A28 A(5,12,11) 117.0804 -DE/DX = 0.0 ! ! A29 A(10,14,18) 123.6931 -DE/DX = 0.0 ! ! A30 A(10,14,19) 123.4315 -DE/DX = 0.0 ! ! A31 A(18,14,19) 112.8741 -DE/DX = 0.0 ! ! A32 A(9,15,16) 123.586 -DE/DX = 0.0 ! ! A33 A(9,15,17) 123.4185 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9955 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.4604 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -177.7668 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 178.1301 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -0.0971 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -179.8715 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 50.6998 -DE/DX = 0.0 ! ! D7 D(2,1,7,11) -59.7331 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -2.0389 -DE/DX = 0.0 ! ! D9 D(3,1,7,10) -131.4676 -DE/DX = 0.0 ! ! D10 D(3,1,7,11) 118.0995 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 178.1672 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) -52.3174 -DE/DX = 0.0 ! ! D13 D(1,2,5,12) 62.7823 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -0.186 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) 129.3294 -DE/DX = 0.0 ! ! D16 D(4,2,5,12) -115.5708 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 54.2363 -DE/DX = 0.0 ! ! D18 D(2,5,9,15) -125.355 -DE/DX = 0.0 ! ! D19 D(6,5,9,10) -175.9739 -DE/DX = 0.0 ! ! D20 D(6,5,9,15) 4.4348 -DE/DX = 0.0 ! ! D21 D(12,5,9,10) -62.7155 -DE/DX = 0.0 ! ! D22 D(12,5,9,15) 117.6931 -DE/DX = 0.0 ! ! D23 D(2,5,12,11) -53.0038 -DE/DX = 0.0 ! ! D24 D(6,5,12,11) -175.6899 -DE/DX = 0.0 ! ! D25 D(9,5,12,11) 63.5465 -DE/DX = 0.0 ! ! D26 D(1,7,10,9) -45.2506 -DE/DX = 0.0 ! ! D27 D(1,7,10,14) 135.4429 -DE/DX = 0.0 ! ! D28 D(8,7,10,9) -174.5359 -DE/DX = 0.0 ! ! D29 D(8,7,10,14) 6.1577 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 65.997 -DE/DX = 0.0 ! ! D31 D(11,7,10,14) -113.3095 -DE/DX = 0.0 ! ! D32 D(1,7,11,12) 57.7407 -DE/DX = 0.0 ! ! D33 D(1,7,11,13) -57.1938 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) 179.8364 -DE/DX = 0.0 ! ! D35 D(8,7,11,13) 64.9019 -DE/DX = 0.0 ! ! D36 D(10,7,11,12) -58.4968 -DE/DX = 0.0 ! ! D37 D(10,7,11,13) -173.4313 -DE/DX = 0.0 ! ! D38 D(5,9,10,7) -6.1841 -DE/DX = 0.0 ! ! D39 D(5,9,10,14) 173.1033 -DE/DX = 0.0 ! ! D40 D(15,9,10,7) 173.3913 -DE/DX = 0.0 ! ! D41 D(15,9,10,14) -7.3212 -DE/DX = 0.0 ! ! D42 D(5,9,15,16) 179.4585 -DE/DX = 0.0 ! ! D43 D(5,9,15,17) -0.5861 -DE/DX = 0.0 ! ! D44 D(10,9,15,16) -0.075 -DE/DX = 0.0 ! ! D45 D(10,9,15,17) 179.8804 -DE/DX = 0.0 ! ! D46 D(7,10,14,18) -1.1156 -DE/DX = 0.0 ! ! D47 D(7,10,14,19) 179.3355 -DE/DX = 0.0 ! ! D48 D(9,10,14,18) 179.6644 -DE/DX = 0.0 ! ! D49 D(9,10,14,19) 0.1155 -DE/DX = 0.0 ! ! D50 D(7,11,12,5) -3.9037 -DE/DX = 0.0 ! ! D51 D(13,11,12,5) 106.9867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024226 1.518293 -0.588467 2 6 0 1.321260 2.662038 -0.630141 3 1 0 1.744384 0.594012 -1.080404 4 1 0 0.386375 2.809429 -1.150244 5 6 0 1.948984 3.825709 0.094702 6 1 0 1.382851 4.776066 0.031986 7 6 0 3.315360 1.566425 0.161615 8 1 0 3.855967 0.603059 0.164689 9 6 0 2.286301 3.381813 1.519596 10 6 0 3.125458 2.156324 1.534994 11 16 0 4.322758 2.880514 -0.729666 12 8 0 3.210752 4.147618 -0.535434 13 8 0 4.418593 2.460541 -2.120771 14 6 0 3.676331 1.622167 2.628519 15 6 0 1.851790 4.039337 2.594521 16 1 0 2.071533 3.737791 3.609706 17 1 0 1.242681 4.931312 2.541217 18 1 0 4.279571 0.726636 2.618960 19 1 0 3.558431 2.038714 3.618780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343149 0.000000 3 H 1.083793 2.158356 0.000000 4 H 2.159902 1.079927 2.599449 0.000000 5 C 2.407603 1.507834 3.444793 2.241532 0.000000 6 H 3.377782 2.216150 4.342544 2.501658 1.107980 7 C 1.493978 2.409083 2.226245 3.441655 2.641179 8 H 2.181782 3.360936 2.451352 4.316849 3.745258 9 C 2.825831 2.463888 3.850390 3.326467 1.530081 10 C 2.475658 2.863334 3.344920 3.890967 2.499075 11 S 2.675600 3.011084 3.463975 3.959425 2.684730 12 O 2.885135 2.405430 3.882697 3.185254 1.446635 13 O 2.994792 3.443261 3.423111 4.162022 3.587614 14 C 3.617906 4.152897 4.306464 5.149025 3.776183 15 C 4.064088 3.546387 5.038539 4.205161 2.510812 16 H 4.749007 4.438069 5.655750 5.134076 3.518238 17 H 4.696215 3.900421 5.672743 4.343102 2.776087 18 H 4.000111 4.801462 4.486653 5.805333 4.626853 19 H 4.508387 4.842189 5.240254 5.779232 4.266473 6 7 8 9 10 6 H 0.000000 7 C 3.748759 0.000000 8 H 4.852618 1.104690 0.000000 9 C 2.230055 2.489720 3.467145 0.000000 10 C 3.486942 1.506722 2.196363 1.485344 0.000000 11 S 3.579984 1.880441 2.490896 3.075327 2.662078 12 O 2.014481 2.675701 3.670200 2.379960 2.873882 13 O 4.383121 2.688094 2.998352 4.318296 3.889648 14 C 4.684989 2.493797 2.672323 2.501650 1.335883 15 C 2.707261 3.765151 4.661418 1.332892 2.508100 16 H 3.788453 4.260430 4.987874 2.131058 2.813579 17 H 2.517934 4.613130 5.586673 2.129272 3.501127 18 H 5.610821 2.770107 2.493623 3.497384 2.133300 19 H 5.009126 3.497732 3.752382 2.798000 2.131540 11 12 13 14 15 11 S 0.000000 12 O 1.697008 0.000000 13 O 1.456275 2.611208 0.000000 14 C 3.643996 4.074956 4.879507 0.000000 15 C 4.301020 3.413959 5.595986 3.028666 0.000000 16 H 4.963173 4.318328 6.322850 2.830896 1.081581 17 H 4.938757 3.735406 6.158349 4.108615 1.081422 18 H 3.981752 4.774483 5.048842 1.079799 4.107153 19 H 4.494641 4.671814 5.818957 1.080753 2.822096 16 17 18 19 16 H 0.000000 17 H 1.803650 0.000000 18 H 3.863168 5.187296 0.000000 19 H 2.257833 3.858881 1.800342 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 0.541546 -0.126592 1.716482 2 6 0 0.171650 -1.360769 1.336967 3 1 0 1.002648 0.124183 2.664693 4 1 0 0.277549 -2.260097 1.925387 5 6 0 -0.401708 -1.457514 -0.054243 6 1 0 -0.676503 -2.481327 -0.376598 7 6 0 0.334711 0.960253 0.712512 8 1 0 0.656219 1.954411 1.071151 9 6 0 -1.526381 -0.428434 -0.185592 10 6 0 -1.070759 0.939884 0.169878 11 16 0 1.368792 0.430935 -0.766190 12 8 0 0.612625 -1.068667 -1.009586 13 8 0 2.733806 0.270601 -0.284771 14 6 0 -1.799498 2.049622 0.021532 15 6 0 -2.758786 -0.761868 -0.568478 16 1 0 -3.569682 -0.051952 -0.659502 17 1 0 -3.051155 -1.771873 -0.821230 18 1 0 -1.451221 3.035468 0.291299 19 1 0 -2.804617 2.053259 -0.375645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650890 0.9800794 0.8639124 ********************************************************************** 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 -- -1.17488 -1.11397 -1.04102 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90436 -0.86734 -0.80175 -0.78431 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61299 -0.60076 -0.56067 Alpha occ. eigenvalues -- -0.54964 -0.53121 -0.52524 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45596 -0.43657 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38629 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00283 0.01387 0.03074 0.04618 Alpha virt. eigenvalues -- 0.05558 0.11176 0.11457 0.12664 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14637 0.18446 0.18837 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20499 0.20580 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21588 0.21766 0.22626 Alpha virt. eigenvalues -- 0.22683 0.23123 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269276 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845595 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830681 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850720 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.423005 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818447 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047467 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909661 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812374 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572740 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659645 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384536 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.320816 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840584 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841004 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838192 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834863 Mulliken charges: 1 1 C -0.062019 2 C -0.269276 3 H 0.154405 4 H 0.169319 5 C 0.161625 6 H 0.149280 7 C -0.423005 8 H 0.181553 9 C -0.047467 10 C 0.090339 11 S 1.187626 12 O -0.572740 13 O -0.659645 14 C -0.384536 15 C -0.320816 16 H 0.159416 17 H 0.158996 18 H 0.161808 19 H 0.165137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092386 2 C -0.099957 5 C 0.310905 7 C -0.241452 9 C -0.047467 10 C 0.090339 11 S 1.187626 12 O -0.572740 13 O -0.659645 14 C -0.057590 15 C -0.002404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6571 Y= 1.1133 Z= 0.5417 Tot= 3.8610 N-N= 3.512277438787D+02 E-N=-6.304251370121D+02 KE=-3.450294968382D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|C8H8O2S1|ST3515|24-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.0242257204,1.5182931352,-0.5884670098|C,1.32126 04244,2.6620382075,-0.6301407464|H,1.7443836547,0.5940124117,-1.080403 8865|H,0.3863751097,2.8094285891,-1.150244025|C,1.9489843288,3.8257092 058,0.0947020824|H,1.3828506408,4.7760662533,0.0319857747|C,3.31536048 44,1.5664253597,0.1616151843|H,3.855967311,0.6030594254,0.1646893664|C ,2.286300681,3.3818133144,1.5195955041|C,3.1254578177,2.1563239464,1.5 349937106|S,4.3227579599,2.8805140071,-0.7296655579|O,3.2107515248,4.1 476176366,-0.5354336889|O,4.4185930109,2.460540691,-2.1207712439|C,3.6 763314193,1.6221671054,2.6285194091|C,1.8517899021,4.0393373769,2.5945 20929|H,2.0715329119,3.7377914867,3.6097058616|H,1.2426809924,4.931311 7894,2.5412170279|H,4.2795706605,0.7266359712,2.6189601643|H,3.5584309 354,2.0387141274,3.6187799039||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.034088|RMSD=7.713e-009|RMSF=2.940e-005|Dipole=-0.39441,-0.2679054,1. 4422667|PG=C01 [X(C8H8O2S1)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 12:29:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0242257204,1.5182931352,-0.5884670098 C,0,1.3212604244,2.6620382075,-0.6301407464 H,0,1.7443836547,0.5940124117,-1.0804038865 H,0,0.3863751097,2.8094285891,-1.150244025 C,0,1.9489843288,3.8257092058,0.0947020824 H,0,1.3828506408,4.7760662533,0.0319857747 C,0,3.3153604844,1.5664253597,0.1616151843 H,0,3.855967311,0.6030594254,0.1646893664 C,0,2.286300681,3.3818133144,1.5195955041 C,0,3.1254578177,2.1563239464,1.5349937106 S,0,4.3227579599,2.8805140071,-0.7296655579 O,0,3.2107515248,4.1476176366,-0.5354336889 O,0,4.4185930109,2.460540691,-2.1207712439 C,0,3.6763314193,1.6221671054,2.6285194091 C,0,1.8517899021,4.0393373769,2.594520929 H,0,2.0715329119,3.7377914867,3.6097058616 H,0,1.2426809924,4.9313117894,2.5412170279 H,0,4.2795706605,0.7266359712,2.6189601643 H,0,3.5584309354,2.0387141274,3.6187799039 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0838 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.494 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0799 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5078 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.108 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5301 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4466 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5067 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.8804 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.697 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4563 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.2391 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.1329 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.5885 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.7494 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 115.1112 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 119.1163 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.9629 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 108.3942 calculate D2E/DX2 analytically ! ! A9 A(2,5,12) 108.9925 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 114.4688 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 103.3054 calculate D2E/DX2 analytically ! ! A12 A(9,5,12) 106.1358 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 113.3428 calculate D2E/DX2 analytically ! ! A14 A(1,7,10) 111.1817 calculate D2E/DX2 analytically ! ! A15 A(1,7,11) 104.3315 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 113.6137 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 110.3998 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 103.0589 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 111.9354 calculate D2E/DX2 analytically ! ! A20 A(5,9,15) 122.4144 calculate D2E/DX2 analytically ! ! A21 A(10,9,15) 125.6488 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 112.6297 calculate D2E/DX2 analytically ! ! A23 A(7,10,14) 122.5214 calculate D2E/DX2 analytically ! ! A24 A(9,10,14) 124.8449 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 96.6897 calculate D2E/DX2 analytically ! ! A26 A(7,11,13) 106.6478 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 111.5792 calculate D2E/DX2 analytically ! ! A28 A(5,12,11) 117.0804 calculate D2E/DX2 analytically ! ! A29 A(10,14,18) 123.6931 calculate D2E/DX2 analytically ! ! A30 A(10,14,19) 123.4315 calculate D2E/DX2 analytically ! ! A31 A(18,14,19) 112.8741 calculate D2E/DX2 analytically ! ! A32 A(9,15,16) 123.586 calculate D2E/DX2 analytically ! ! A33 A(9,15,17) 123.4185 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.9955 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.4604 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -177.7668 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 178.1301 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -0.0971 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -179.8715 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 50.6998 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,11) -59.7331 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -2.0389 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,10) -131.4676 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,11) 118.0995 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 178.1672 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) -52.3174 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,12) 62.7823 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -0.186 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,9) 129.3294 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,12) -115.5708 calculate D2E/DX2 analytically ! ! D17 D(2,5,9,10) 54.2363 calculate D2E/DX2 analytically ! ! D18 D(2,5,9,15) -125.355 calculate D2E/DX2 analytically ! ! D19 D(6,5,9,10) -175.9739 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,15) 4.4348 calculate D2E/DX2 analytically ! ! D21 D(12,5,9,10) -62.7155 calculate D2E/DX2 analytically ! ! D22 D(12,5,9,15) 117.6931 calculate D2E/DX2 analytically ! ! D23 D(2,5,12,11) -53.0038 calculate D2E/DX2 analytically ! ! D24 D(6,5,12,11) -175.6899 calculate D2E/DX2 analytically ! ! D25 D(9,5,12,11) 63.5465 calculate D2E/DX2 analytically ! ! D26 D(1,7,10,9) -45.2506 calculate D2E/DX2 analytically ! ! D27 D(1,7,10,14) 135.4429 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,9) -174.5359 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,14) 6.1577 calculate D2E/DX2 analytically ! ! D30 D(11,7,10,9) 65.997 calculate D2E/DX2 analytically ! ! D31 D(11,7,10,14) -113.3095 calculate D2E/DX2 analytically ! ! D32 D(1,7,11,12) 57.7407 calculate D2E/DX2 analytically ! ! D33 D(1,7,11,13) -57.1938 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,12) 179.8364 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,13) 64.9019 calculate D2E/DX2 analytically ! ! D36 D(10,7,11,12) -58.4968 calculate D2E/DX2 analytically ! ! D37 D(10,7,11,13) -173.4313 calculate D2E/DX2 analytically ! ! D38 D(5,9,10,7) -6.1841 calculate D2E/DX2 analytically ! ! D39 D(5,9,10,14) 173.1033 calculate D2E/DX2 analytically ! ! D40 D(15,9,10,7) 173.3913 calculate D2E/DX2 analytically ! ! D41 D(15,9,10,14) -7.3212 calculate D2E/DX2 analytically ! ! D42 D(5,9,15,16) 179.4585 calculate D2E/DX2 analytically ! ! D43 D(5,9,15,17) -0.5861 calculate D2E/DX2 analytically ! ! D44 D(10,9,15,16) -0.075 calculate D2E/DX2 analytically ! ! D45 D(10,9,15,17) 179.8804 calculate D2E/DX2 analytically ! ! D46 D(7,10,14,18) -1.1156 calculate D2E/DX2 analytically ! ! D47 D(7,10,14,19) 179.3355 calculate D2E/DX2 analytically ! ! D48 D(9,10,14,18) 179.6644 calculate D2E/DX2 analytically ! ! D49 D(9,10,14,19) 0.1155 calculate D2E/DX2 analytically ! ! D50 D(7,11,12,5) -3.9037 calculate D2E/DX2 analytically ! ! D51 D(13,11,12,5) 106.9867 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 2.024226 1.518293 -0.588467 2 6 0 1.321260 2.662038 -0.630141 3 1 0 1.744384 0.594012 -1.080404 4 1 0 0.386375 2.809429 -1.150244 5 6 0 1.948984 3.825709 0.094702 6 1 0 1.382851 4.776066 0.031986 7 6 0 3.315360 1.566425 0.161615 8 1 0 3.855967 0.603059 0.164689 9 6 0 2.286301 3.381813 1.519596 10 6 0 3.125458 2.156324 1.534994 11 16 0 4.322758 2.880514 -0.729666 12 8 0 3.210752 4.147618 -0.535434 13 8 0 4.418593 2.460541 -2.120771 14 6 0 3.676331 1.622167 2.628519 15 6 0 1.851790 4.039337 2.594521 16 1 0 2.071533 3.737791 3.609706 17 1 0 1.242681 4.931312 2.541217 18 1 0 4.279571 0.726636 2.618960 19 1 0 3.558431 2.038714 3.618780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343149 0.000000 3 H 1.083793 2.158356 0.000000 4 H 2.159902 1.079927 2.599449 0.000000 5 C 2.407603 1.507834 3.444793 2.241532 0.000000 6 H 3.377782 2.216150 4.342544 2.501658 1.107980 7 C 1.493978 2.409083 2.226245 3.441655 2.641179 8 H 2.181782 3.360936 2.451352 4.316849 3.745258 9 C 2.825831 2.463888 3.850390 3.326467 1.530081 10 C 2.475658 2.863334 3.344920 3.890967 2.499075 11 S 2.675600 3.011084 3.463975 3.959425 2.684730 12 O 2.885135 2.405430 3.882697 3.185254 1.446635 13 O 2.994792 3.443261 3.423111 4.162022 3.587614 14 C 3.617906 4.152897 4.306464 5.149025 3.776183 15 C 4.064088 3.546387 5.038539 4.205161 2.510812 16 H 4.749007 4.438069 5.655750 5.134076 3.518238 17 H 4.696215 3.900421 5.672743 4.343102 2.776087 18 H 4.000111 4.801462 4.486653 5.805333 4.626853 19 H 4.508387 4.842189 5.240254 5.779232 4.266473 6 7 8 9 10 6 H 0.000000 7 C 3.748759 0.000000 8 H 4.852618 1.104690 0.000000 9 C 2.230055 2.489720 3.467145 0.000000 10 C 3.486942 1.506722 2.196363 1.485344 0.000000 11 S 3.579984 1.880441 2.490896 3.075327 2.662078 12 O 2.014481 2.675701 3.670200 2.379960 2.873882 13 O 4.383121 2.688094 2.998352 4.318296 3.889648 14 C 4.684989 2.493797 2.672323 2.501650 1.335883 15 C 2.707261 3.765151 4.661418 1.332892 2.508100 16 H 3.788453 4.260430 4.987874 2.131058 2.813579 17 H 2.517934 4.613130 5.586673 2.129272 3.501127 18 H 5.610821 2.770107 2.493623 3.497384 2.133300 19 H 5.009126 3.497732 3.752382 2.798000 2.131540 11 12 13 14 15 11 S 0.000000 12 O 1.697008 0.000000 13 O 1.456275 2.611208 0.000000 14 C 3.643996 4.074956 4.879507 0.000000 15 C 4.301020 3.413959 5.595986 3.028666 0.000000 16 H 4.963173 4.318328 6.322850 2.830896 1.081581 17 H 4.938757 3.735406 6.158349 4.108615 1.081422 18 H 3.981752 4.774483 5.048842 1.079799 4.107153 19 H 4.494641 4.671814 5.818957 1.080753 2.822096 16 17 18 19 16 H 0.000000 17 H 1.803650 0.000000 18 H 3.863168 5.187296 0.000000 19 H 2.257833 3.858881 1.800342 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 0.541546 -0.126592 1.716482 2 6 0 0.171650 -1.360769 1.336967 3 1 0 1.002648 0.124183 2.664693 4 1 0 0.277549 -2.260097 1.925387 5 6 0 -0.401708 -1.457514 -0.054243 6 1 0 -0.676503 -2.481327 -0.376598 7 6 0 0.334711 0.960253 0.712512 8 1 0 0.656219 1.954411 1.071151 9 6 0 -1.526381 -0.428434 -0.185592 10 6 0 -1.070759 0.939884 0.169878 11 16 0 1.368792 0.430935 -0.766190 12 8 0 0.612625 -1.068667 -1.009586 13 8 0 2.733806 0.270601 -0.284771 14 6 0 -1.799498 2.049622 0.021532 15 6 0 -2.758786 -0.761868 -0.568478 16 1 0 -3.569682 -0.051952 -0.659502 17 1 0 -3.051155 -1.771873 -0.821230 18 1 0 -1.451221 3.035468 0.291299 19 1 0 -2.804617 2.053259 -0.375645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650890 0.9800794 0.8639124 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2277438787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Endo min.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) = -0.340880117865E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.33D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.29 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 -- -1.17488 -1.11397 -1.04102 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90436 -0.86734 -0.80175 -0.78431 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61299 -0.60076 -0.56067 Alpha occ. eigenvalues -- -0.54964 -0.53121 -0.52524 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45596 -0.43657 -0.41084 Alpha occ. eigenvalues -- -0.40024 -0.38629 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00283 0.01387 0.03074 0.04618 Alpha virt. eigenvalues -- 0.05558 0.11176 0.11457 0.12664 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14637 0.18446 0.18837 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20263 0.20499 0.20580 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21588 0.21766 0.22626 Alpha virt. eigenvalues -- 0.22683 0.23123 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269276 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845595 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830681 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850720 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.423005 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818447 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047467 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909661 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812374 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572740 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659645 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384536 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.320816 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840584 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841004 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838192 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834863 Mulliken charges: 1 1 C -0.062019 2 C -0.269276 3 H 0.154405 4 H 0.169319 5 C 0.161625 6 H 0.149280 7 C -0.423005 8 H 0.181553 9 C -0.047467 10 C 0.090339 11 S 1.187626 12 O -0.572740 13 O -0.659645 14 C -0.384536 15 C -0.320816 16 H 0.159416 17 H 0.158996 18 H 0.161808 19 H 0.165137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092386 2 C -0.099957 5 C 0.310905 7 C -0.241452 9 C -0.047467 10 C 0.090339 11 S 1.187626 12 O -0.572740 13 O -0.659645 14 C -0.057590 15 C -0.002404 APT charges: 1 1 C 0.005132 2 C -0.387659 3 H 0.172486 4 H 0.204260 5 C 0.368195 6 H 0.105438 7 C -0.587568 8 H 0.174109 9 C -0.057867 10 C 0.227703 11 S 1.476496 12 O -0.777681 13 O -0.775134 14 C -0.514741 15 C -0.411205 16 H 0.174678 17 H 0.206542 18 H 0.210548 19 H 0.186282 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177618 2 C -0.183399 5 C 0.473633 7 C -0.413459 9 C -0.057867 10 C 0.227703 11 S 1.476496 12 O -0.777681 13 O -0.775134 14 C -0.117911 15 C -0.029986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6571 Y= 1.1133 Z= 0.5417 Tot= 3.8610 N-N= 3.512277438787D+02 E-N=-6.304251369456D+02 KE=-3.450294968107D+01 Exact polarizability: 118.114 7.065 107.600 5.905 8.027 57.148 Approx polarizability: 88.042 8.811 85.182 7.803 8.347 44.184 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 --- -2.6937 -2.0841 -0.2149 0.0785 0.1748 1.2601 Low frequencies --- 61.4874 114.7187 173.0959 Diagonal vibrational polarizability: 21.0984828 26.0341290 22.2864193 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.4874 114.7187 173.0959 Red. masses -- 3.9449 6.6738 5.4288 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3062 3.4166 5.5097 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 0.03 0.16 -0.10 0.13 0.01 0.06 2 6 -0.02 0.06 0.09 0.09 0.13 -0.07 0.20 0.00 0.03 3 1 0.04 0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 4 1 -0.04 0.09 0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 5 6 -0.01 -0.01 0.09 0.03 0.06 -0.05 0.03 0.01 0.10 6 1 -0.03 -0.02 0.16 0.07 0.03 0.00 0.06 -0.01 0.12 7 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 8 1 0.05 0.03 -0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 9 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 10 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 11 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 12 8 0.02 -0.10 0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 13 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 14 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 15 6 0.10 0.06 -0.30 -0.02 -0.07 0.06 0.10 -0.02 -0.21 16 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 17 1 0.13 0.07 -0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 18 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 19 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 4 5 6 A A A Frequencies -- 217.1116 288.5681 300.4073 Red. masses -- 6.8207 8.0493 3.0527 Frc consts -- 0.1894 0.3949 0.1623 IR Inten -- 19.7596 10.7283 2.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 0.08 -0.02 -0.02 -0.06 0.02 0.03 2 6 -0.18 0.04 0.05 -0.07 0.00 0.06 -0.08 0.02 0.05 3 1 -0.47 0.04 0.23 0.22 -0.03 -0.08 -0.15 0.06 0.07 4 1 -0.36 0.05 0.10 -0.13 0.01 0.10 -0.20 0.04 0.10 5 6 0.07 0.04 -0.06 -0.14 0.01 0.09 -0.01 0.01 0.03 6 1 0.13 0.03 -0.10 -0.01 0.00 0.03 0.04 0.00 0.03 7 6 0.00 0.02 0.06 0.03 -0.04 -0.03 0.03 -0.03 -0.04 8 1 -0.05 0.02 0.10 -0.08 -0.01 -0.03 0.05 -0.03 -0.06 9 6 0.04 0.00 -0.07 -0.18 -0.08 0.10 -0.04 -0.01 0.02 10 6 0.01 0.01 -0.04 -0.02 -0.11 0.03 0.00 -0.02 -0.01 11 16 0.03 0.13 0.05 0.20 -0.03 0.06 0.02 -0.01 -0.03 12 8 0.13 0.05 0.05 -0.23 0.23 0.03 -0.12 0.09 -0.07 13 8 0.11 -0.29 -0.34 0.29 0.11 -0.15 0.01 0.05 0.02 14 6 -0.06 -0.03 0.05 -0.12 -0.19 -0.07 0.19 0.11 0.08 15 6 0.03 -0.10 0.08 -0.16 0.06 -0.11 0.04 -0.25 -0.04 16 1 -0.04 -0.17 0.15 -0.06 0.16 -0.22 -0.09 -0.42 -0.16 17 1 0.09 -0.13 0.13 -0.23 0.10 -0.16 0.27 -0.33 0.01 18 1 -0.13 -0.03 0.12 -0.20 -0.11 -0.26 0.41 0.03 0.10 19 1 -0.06 -0.07 0.04 -0.15 -0.35 0.01 0.16 0.34 0.16 7 8 9 A A A Frequencies -- 349.0745 362.3349 394.3768 Red. masses -- 3.9290 4.6288 2.7058 Frc consts -- 0.2821 0.3580 0.2480 IR Inten -- 8.4931 12.1379 5.3127 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 3 1 0.64 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 4 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 5 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 6 1 -0.09 0.05 -0.06 -0.21 0.10 -0.01 0.09 -0.08 0.08 7 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 8 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 9 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 10 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 11 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 12 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 13 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 14 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 15 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 16 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 17 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 18 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 19 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 10 11 12 A A A Frequencies -- 445.6770 470.3950 529.8264 Red. masses -- 3.3157 3.8482 3.1637 Frc consts -- 0.3880 0.5017 0.5233 IR Inten -- 15.1554 4.2962 20.8609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 2 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 3 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 4 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 6 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 7 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 9 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 0.07 -0.04 0.13 10 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 11 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 12 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 13 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 14 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 15 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 17 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 18 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 19 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 13 14 15 A A A Frequencies -- 560.0184 609.6023 615.3936 Red. masses -- 2.6918 2.2186 1.6003 Frc consts -- 0.4974 0.4858 0.3571 IR Inten -- 8.0511 10.6743 7.3173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.06 -0.09 0.03 -0.12 0.02 -0.02 0.04 2 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 3 1 -0.26 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 4 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 5 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 6 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 7 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 8 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 9 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 10 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 11 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 12 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 13 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 14 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 15 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 16 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 17 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 18 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 19 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 16 17 18 A A A Frequencies -- 629.4913 699.8124 752.8603 Red. masses -- 2.6823 3.4280 4.6420 Frc consts -- 0.6262 0.9891 1.5502 IR Inten -- 58.3814 41.8970 4.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 3 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 4 1 0.02 -0.02 0.07 0.27 0.01 -0.08 -0.09 0.00 -0.06 5 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 6 1 -0.20 -0.04 0.24 -0.09 -0.14 0.12 0.05 0.05 -0.11 7 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 8 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 10 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 11 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 12 8 -0.12 -0.20 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 13 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 14 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 15 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 1 0.17 0.06 -0.47 -0.03 0.01 0.06 0.09 0.07 -0.45 18 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.40 19 1 0.10 0.02 -0.31 -0.12 0.05 0.37 -0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6483 841.1238 860.3628 Red. masses -- 2.2659 3.9845 1.9117 Frc consts -- 0.8969 1.6609 0.8338 IR Inten -- 11.3291 4.9086 7.3445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.07 0.15 0.00 0.19 -0.04 0.02 0.06 2 6 -0.11 0.07 -0.01 0.03 0.16 -0.21 -0.08 0.03 0.03 3 1 0.48 0.01 -0.20 -0.31 -0.09 0.41 0.39 -0.10 -0.11 4 1 0.51 -0.09 -0.37 -0.43 0.12 -0.16 0.51 -0.01 -0.13 5 6 -0.08 0.08 -0.02 -0.08 -0.13 -0.11 0.01 -0.13 -0.01 6 1 -0.14 0.10 -0.04 -0.03 -0.15 -0.08 0.22 -0.17 -0.02 7 6 -0.06 -0.13 -0.10 0.04 -0.13 -0.01 0.09 -0.03 -0.02 8 1 -0.07 -0.07 -0.23 0.04 -0.11 -0.09 0.34 -0.06 -0.12 9 6 0.07 0.04 0.06 0.06 -0.07 0.04 -0.03 -0.08 -0.01 10 6 -0.02 -0.08 0.00 -0.07 0.04 -0.06 0.02 0.10 0.03 11 16 0.00 0.01 0.01 0.01 0.02 -0.02 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 -0.08 0.01 0.15 0.03 0.02 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 14 6 0.02 -0.08 0.00 -0.09 0.08 -0.03 -0.01 0.11 0.01 15 6 0.12 0.04 0.04 0.09 -0.03 0.02 -0.06 -0.06 -0.03 16 1 0.13 0.03 -0.01 0.24 0.17 0.07 0.05 0.08 0.02 17 1 0.21 0.01 0.07 -0.11 0.06 -0.05 -0.27 0.02 -0.07 18 1 0.16 -0.15 0.08 0.03 0.03 0.04 -0.30 0.22 -0.07 19 1 0.04 0.05 -0.02 -0.10 0.27 0.03 -0.01 -0.15 -0.05 22 23 24 A A A Frequencies -- 930.0957 947.7968 965.3748 Red. masses -- 1.7852 1.5817 1.5881 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6661 4.3783 1.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.04 0.02 -0.01 -0.14 0.01 0.06 2 6 -0.04 -0.03 0.02 0.05 0.01 -0.04 0.12 -0.03 -0.05 3 1 -0.16 -0.06 0.06 0.14 0.09 -0.12 0.64 -0.18 -0.26 4 1 0.10 -0.16 -0.21 -0.30 0.04 0.06 -0.49 0.03 0.16 5 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 0.02 -0.01 6 1 -0.13 0.16 0.07 -0.08 0.06 0.02 -0.02 0.02 0.01 7 6 0.07 0.07 0.00 -0.11 -0.06 -0.02 0.06 0.03 -0.01 8 1 0.13 0.03 0.03 -0.25 -0.02 0.04 0.26 0.00 -0.12 9 6 0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 11 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.03 -0.01 0.03 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.01 -0.02 0.12 0.05 0.05 -0.04 -0.03 -0.02 15 6 0.04 -0.13 -0.01 0.03 -0.06 0.00 -0.01 -0.01 -0.01 16 1 0.42 0.40 0.18 0.20 0.18 0.08 0.00 0.01 0.01 17 1 -0.55 0.12 -0.12 -0.24 0.06 -0.06 -0.04 0.00 0.01 18 1 0.13 -0.07 0.05 -0.42 0.24 -0.13 0.17 -0.10 0.06 19 1 -0.03 0.19 0.00 0.10 -0.57 -0.03 -0.03 0.22 0.01 25 26 27 A A A Frequencies -- 1027.1717 1030.3191 1041.7925 Red. masses -- 3.5263 1.3596 1.3570 Frc consts -- 2.1921 0.8503 0.8678 IR Inten -- 105.2734 35.0782 108.6091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 3 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 4 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 5 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 6 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 7 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 10 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 11 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 13 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 15 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 16 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.09 -0.63 17 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 18 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 19 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4517 1076.8107 1086.3156 Red. masses -- 1.7455 4.2599 1.6087 Frc consts -- 1.1762 2.9103 1.1185 IR Inten -- 36.2037 180.7338 53.2445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.02 2 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 3 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 4 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 5 6 0.03 0.05 0.13 0.00 -0.04 -0.06 0.01 -0.01 -0.07 6 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 7 6 0.03 -0.08 0.00 0.06 -0.08 -0.02 0.06 -0.05 -0.02 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.26 -0.21 0.75 9 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 10 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 11 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 12 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 13 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 14 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 15 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 16 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 17 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 18 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 19 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.4637 1146.6149 1192.3697 Red. masses -- 1.7659 1.1696 1.2258 Frc consts -- 1.2945 0.9060 1.0268 IR Inten -- 89.2915 2.0186 3.3900 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 3 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 4 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 7 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 8 1 0.72 -0.24 -0.22 0.27 -0.13 0.13 -0.22 0.10 -0.11 9 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 10 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 11 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 13 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 19 1 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1198.2694 1230.0139 1262.8482 Red. masses -- 1.9598 2.0917 1.8218 Frc consts -- 1.6579 1.8645 1.7118 IR Inten -- 20.9880 8.1171 42.7285 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 3 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 4 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 1 -0.03 -0.22 0.56 -0.19 0.23 -0.59 -0.06 0.06 -0.02 7 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 10 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 11 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 13 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 18 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 19 1 0.00 0.11 0.01 0.00 0.00 0.00 -0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.2279 1313.5770 1330.6696 Red. masses -- 2.1627 2.4538 1.2067 Frc consts -- 2.1908 2.4946 1.2589 IR Inten -- 14.3253 6.9521 18.6595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.11 -0.02 0.09 -0.07 -0.01 0.01 -0.02 2 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 3 1 -0.07 -0.63 0.14 0.00 -0.12 0.00 0.00 0.04 -0.02 4 1 -0.20 -0.29 -0.35 -0.15 -0.25 -0.31 -0.01 -0.02 -0.02 5 6 -0.05 0.00 -0.09 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 7 6 -0.03 -0.10 0.03 0.10 -0.04 0.09 0.05 -0.02 0.04 8 1 -0.15 0.00 -0.06 0.12 -0.03 0.03 -0.07 0.05 -0.06 9 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 10 6 0.09 0.06 0.04 -0.16 -0.10 -0.08 -0.07 0.01 -0.02 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 15 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 16 1 -0.15 -0.19 -0.09 0.39 0.48 0.18 -0.24 -0.33 -0.12 17 1 -0.15 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 18 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 19 1 -0.02 0.28 0.03 0.01 -0.26 -0.03 -0.01 -0.57 -0.08 40 41 42 A A A Frequencies -- 1350.2039 1734.3725 1790.7848 Red. masses -- 1.4357 8.5847 9.7848 Frc consts -- 1.5421 15.2145 18.4880 IR Inten -- 48.4971 12.5686 9.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 3 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 4 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 5 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 7 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.24 0.00 0.07 10 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 15 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 16 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 18 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 19 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 43 44 45 A A A Frequencies -- 1804.9775 2706.3893 2719.8652 Red. masses -- 9.9163 1.0677 1.0705 Frc consts -- 19.0346 4.6077 4.6659 IR Inten -- 0.7779 56.4895 42.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 4 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 7 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 0.00 18 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.20 -0.05 19 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 46 47 48 A A A Frequencies -- 2723.7780 2728.9245 2756.4649 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7831 4.7975 4.8033 IR Inten -- 85.9389 70.5525 107.4122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 3 1 0.01 0.00 0.01 0.02 0.01 0.04 0.38 0.22 0.79 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.10 -0.03 0.01 0.03 0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 8 1 -0.03 -0.09 -0.03 -0.08 -0.24 -0.09 0.03 0.09 0.03 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 0.06 0.04 0.03 0.00 0.00 0.00 15 6 -0.03 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 0.56 -0.43 0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 17 1 -0.22 -0.61 -0.16 0.05 0.13 0.04 0.00 0.01 0.00 18 1 -0.03 -0.11 -0.03 -0.17 -0.59 -0.14 0.00 -0.01 0.00 19 1 -0.13 0.01 -0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3740 2781.2607 2789.7546 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8987 4.8099 4.8372 IR Inten -- 153.5911 176.4885 145.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 3 1 -0.16 -0.09 -0.34 0.01 0.01 0.02 0.02 0.01 0.05 4 1 -0.08 0.76 -0.49 0.01 -0.06 0.04 0.01 -0.06 0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.05 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.06 -0.02 0.00 -0.01 0.00 0.01 0.04 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.05 0.01 15 6 0.01 0.00 0.00 0.05 0.02 0.02 0.03 0.01 0.01 16 1 -0.06 0.05 -0.01 -0.45 0.39 -0.05 -0.25 0.21 -0.03 17 1 -0.02 -0.07 -0.02 -0.17 -0.59 -0.15 -0.09 -0.31 -0.08 18 1 0.01 0.03 0.01 -0.11 -0.32 -0.09 0.21 0.58 0.16 19 1 -0.03 0.00 -0.01 0.29 0.00 0.12 -0.56 0.00 -0.22 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.870711841.423522089.03255 X 0.99940 -0.01031 0.03313 Y 0.01006 0.99992 0.00784 Z -0.03321 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66509 0.98008 0.86391 Zero-point vibrational energy 353088.1 (Joules/Mol) 84.39008 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.47 165.05 249.05 312.37 415.18 (Kelvin) 432.22 502.24 521.32 567.42 641.23 676.79 762.30 805.74 877.08 885.41 905.70 1006.87 1083.20 1179.29 1210.19 1237.87 1338.20 1363.67 1388.96 1477.87 1482.40 1498.91 1538.70 1549.29 1562.96 1604.90 1649.72 1715.55 1724.04 1769.71 1816.95 1886.56 1889.94 1914.53 1942.64 2495.37 2576.54 2596.96 3893.89 3913.27 3918.90 3926.31 3965.93 3990.26 4001.61 4013.83 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.981 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.316 Vibration 1 0.597 1.973 4.409 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138738D-45 -45.857805 -105.591497 Total V=0 0.100110D+17 16.000479 36.842465 Vib (Bot) 0.221716D-59 -59.654203 -137.358879 Vib (Bot) 1 0.335787D+01 0.526064 1.211307 Vib (Bot) 2 0.178351D+01 0.251276 0.578585 Vib (Bot) 3 0.116306D+01 0.065602 0.151054 Vib (Bot) 4 0.912166D+00 -0.039926 -0.091933 Vib (Bot) 5 0.663214D+00 -0.178347 -0.410658 Vib (Bot) 6 0.632918D+00 -0.198653 -0.457415 Vib (Bot) 7 0.528856D+00 -0.276662 -0.637038 Vib (Bot) 8 0.505072D+00 -0.296647 -0.683055 Vib (Bot) 9 0.453797D+00 -0.343139 -0.790106 Vib (Bot) 10 0.386126D+00 -0.413271 -0.951592 Vib (Bot) 11 0.358461D+00 -0.445558 -1.025936 Vib (Bot) 12 0.301900D+00 -0.520136 -1.197658 Vib (Bot) 13 0.277526D+00 -0.556696 -1.281841 Vib (Bot) 14 0.242524D+00 -0.615245 -1.416654 Vib (Bot) 15 0.238792D+00 -0.621980 -1.432162 Vib (V=0) 0.159985D+03 2.204081 5.075083 Vib (V=0) 1 0.389489D+01 0.590496 1.359666 Vib (V=0) 2 0.235227D+01 0.371488 0.855382 Vib (V=0) 3 0.176598D+01 0.246986 0.568706 Vib (V=0) 4 0.154021D+01 0.187581 0.431922 Vib (V=0) 5 0.133057D+01 0.124039 0.285610 Vib (V=0) 6 0.130659D+01 0.116139 0.267420 Vib (V=0) 7 0.122780D+01 0.089127 0.205222 Vib (V=0) 8 0.121070D+01 0.083037 0.191200 Vib (V=0) 9 0.117523D+01 0.070122 0.161461 Vib (V=0) 10 0.113174D+01 0.053746 0.123755 Vib (V=0) 11 0.111522D+01 0.047360 0.109051 Vib (V=0) 12 0.108408D+01 0.035059 0.080727 Vib (V=0) 13 0.107186D+01 0.030137 0.069393 Vib (V=0) 14 0.105571D+01 0.023546 0.054217 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730945D+06 5.863885 13.502093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034365 0.000002191 0.000025794 2 6 -0.000005688 0.000013011 0.000011229 3 1 -0.000003677 0.000000746 -0.000005138 4 1 -0.000001663 -0.000004402 0.000000394 5 6 0.000018478 -0.000009945 0.000012270 6 1 0.000002670 0.000011434 -0.000006159 7 6 -0.000110864 -0.000128799 0.000030169 8 1 0.000016591 0.000017909 0.000000342 9 6 -0.000005085 0.000013508 -0.000023393 10 6 0.000005763 0.000011542 0.000016274 11 16 0.000074453 0.000083904 -0.000039440 12 8 -0.000010099 -0.000005235 -0.000003607 13 8 -0.000006823 0.000005194 -0.000006439 14 6 0.000000982 -0.000009271 -0.000007512 15 6 -0.000007319 -0.000004146 0.000004233 16 1 0.000001310 -0.000001430 -0.000002680 17 1 -0.000001355 -0.000001119 -0.000003731 18 1 -0.000000731 0.000001623 -0.000002505 19 1 -0.000001310 0.000003286 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128799 RMS 0.000029397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110373 RMS 0.000012790 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03440 0.03846 0.04408 0.04494 0.04932 Eigenvalues --- 0.05572 0.05673 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10557 Eigenvalues --- 0.10640 0.10683 0.13683 0.14407 0.14874 Eigenvalues --- 0.15879 0.16376 0.19906 0.25075 0.25899 Eigenvalues --- 0.26171 0.26821 0.26903 0.27139 0.27827 Eigenvalues --- 0.28045 0.28221 0.30537 0.32657 0.34451 Eigenvalues --- 0.36095 0.43420 0.48659 0.64709 0.77175 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 66.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060150 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53818 0.00001 0.00000 0.00005 0.00005 2.53823 R2 2.04807 0.00000 0.00000 0.00003 0.00003 2.04811 R3 2.82321 -0.00003 0.00000 -0.00023 -0.00023 2.82298 R4 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R5 2.84939 -0.00001 0.00000 -0.00003 -0.00003 2.84936 R6 2.09378 0.00001 0.00000 0.00005 0.00005 2.09383 R7 2.89143 -0.00002 0.00000 -0.00008 -0.00008 2.89135 R8 2.73374 0.00000 0.00000 -0.00001 -0.00001 2.73373 R9 2.08756 -0.00001 0.00000 -0.00010 -0.00010 2.08746 R10 2.84729 0.00000 0.00000 -0.00001 -0.00001 2.84728 R11 3.55352 0.00011 0.00000 0.00092 0.00092 3.55444 R12 2.80689 0.00001 0.00000 0.00003 0.00003 2.80692 R13 2.51880 0.00000 0.00000 0.00000 0.00000 2.51880 R14 2.52445 -0.00001 0.00000 0.00000 0.00000 2.52445 R15 3.20688 0.00000 0.00000 -0.00016 -0.00016 3.20672 R16 2.75196 0.00000 0.00000 -0.00002 -0.00002 2.75194 R17 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 R18 2.04233 0.00000 0.00000 0.00001 0.00001 2.04233 R19 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.18583 -0.00001 0.00000 -0.00015 -0.00015 2.18568 A2 2.02690 0.00000 0.00000 0.00008 0.00008 2.02699 A3 2.06976 0.00000 0.00000 0.00007 0.00007 2.06983 A4 2.19474 -0.00001 0.00000 -0.00007 -0.00007 2.19467 A5 2.00907 0.00000 0.00000 0.00002 0.00002 2.00909 A6 2.07897 0.00000 0.00000 0.00005 0.00005 2.07902 A7 2.00648 0.00000 0.00000 0.00006 0.00006 2.00654 A8 1.89184 -0.00001 0.00000 -0.00019 -0.00019 1.89165 A9 1.90228 0.00001 0.00000 0.00007 0.00007 1.90235 A10 1.99786 0.00000 0.00000 0.00008 0.00008 1.99794 A11 1.80302 -0.00001 0.00000 -0.00015 -0.00015 1.80287 A12 1.85242 0.00001 0.00000 0.00014 0.00014 1.85256 A13 1.97821 0.00001 0.00000 0.00039 0.00039 1.97860 A14 1.94049 0.00000 0.00000 0.00015 0.00015 1.94064 A15 1.82093 0.00000 0.00000 -0.00013 -0.00013 1.82079 A16 1.98293 0.00000 0.00000 0.00012 0.00012 1.98305 A17 1.92684 0.00000 0.00000 -0.00030 -0.00030 1.92654 A18 1.79872 -0.00001 0.00000 -0.00033 -0.00033 1.79839 A19 1.95364 0.00001 0.00000 0.00001 0.00000 1.95365 A20 2.13653 0.00000 0.00000 0.00002 0.00002 2.13655 A21 2.19299 0.00000 0.00000 -0.00003 -0.00003 2.19296 A22 1.96576 0.00000 0.00000 0.00003 0.00003 1.96579 A23 2.13840 -0.00001 0.00000 -0.00005 -0.00005 2.13835 A24 2.17895 0.00001 0.00000 0.00002 0.00003 2.17898 A25 1.68755 -0.00002 0.00000 -0.00006 -0.00006 1.68749 A26 1.86135 0.00000 0.00000 -0.00004 -0.00004 1.86131 A27 1.94742 0.00000 0.00000 -0.00006 -0.00006 1.94737 A28 2.04344 0.00002 0.00000 0.00010 0.00010 2.04353 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 2.15429 0.00000 0.00000 -0.00003 -0.00003 2.15426 A31 1.97002 0.00000 0.00000 0.00004 0.00004 1.97007 A32 2.15698 0.00000 0.00000 -0.00002 -0.00002 2.15696 A33 2.15406 0.00000 0.00000 -0.00003 -0.00003 2.15403 A34 1.97214 0.00000 0.00000 0.00005 0.00005 1.97219 D1 0.00804 0.00000 0.00000 0.00013 0.00013 0.00817 D2 -3.10262 0.00001 0.00000 0.00009 0.00009 -3.10252 D3 3.10896 0.00000 0.00000 0.00006 0.00006 3.10901 D4 -0.00169 0.00000 0.00000 0.00002 0.00002 -0.00167 D5 -3.13935 0.00001 0.00000 0.00034 0.00034 -3.13901 D6 0.88488 0.00000 0.00000 -0.00029 -0.00029 0.88459 D7 -1.04254 0.00001 0.00000 0.00010 0.00010 -1.04244 D8 -0.03559 0.00000 0.00000 0.00027 0.00027 -0.03532 D9 -2.29454 -0.00001 0.00000 -0.00036 -0.00036 -2.29490 D10 2.06122 0.00001 0.00000 0.00003 0.00003 2.06125 D11 3.10960 0.00000 0.00000 -0.00007 -0.00007 3.10953 D12 -0.91311 -0.00001 0.00000 -0.00007 -0.00007 -0.91319 D13 1.09576 0.00000 0.00000 0.00003 0.00003 1.09579 D14 -0.00325 0.00000 0.00000 -0.00010 -0.00010 -0.00335 D15 2.25722 0.00000 0.00000 -0.00010 -0.00010 2.25712 D16 -2.01709 0.00001 0.00000 0.00000 0.00000 -2.01709 D17 0.94660 0.00000 0.00000 0.00052 0.00052 0.94712 D18 -2.18786 0.00000 0.00000 0.00096 0.00096 -2.18690 D19 -3.07132 0.00000 0.00000 0.00050 0.00050 -3.07082 D20 0.07740 0.00000 0.00000 0.00095 0.00095 0.07835 D21 -1.09459 0.00000 0.00000 0.00045 0.00045 -1.09414 D22 2.05413 0.00000 0.00000 0.00090 0.00090 2.05503 D23 -0.92509 0.00000 0.00000 0.00017 0.00017 -0.92492 D24 -3.06637 0.00000 0.00000 0.00015 0.00015 -3.06622 D25 1.10910 0.00000 0.00000 0.00006 0.00006 1.10916 D26 -0.78977 0.00000 0.00000 0.00073 0.00073 -0.78904 D27 2.36393 0.00000 0.00000 0.00076 0.00076 2.36468 D28 -3.04623 -0.00001 0.00000 -0.00005 -0.00005 -3.04627 D29 0.10747 -0.00001 0.00000 -0.00002 -0.00002 0.10745 D30 1.15186 0.00000 0.00000 0.00047 0.00047 1.15234 D31 -1.97762 0.00000 0.00000 0.00049 0.00049 -1.97713 D32 1.00777 -0.00001 0.00000 0.00003 0.00003 1.00780 D33 -0.99822 0.00000 0.00000 0.00013 0.00013 -0.99809 D34 3.13874 0.00000 0.00000 0.00026 0.00026 3.13900 D35 1.13275 0.00001 0.00000 0.00036 0.00036 1.13311 D36 -1.02096 0.00000 0.00000 0.00005 0.00005 -1.02091 D37 -3.02695 0.00001 0.00000 0.00015 0.00015 -3.02680 D38 -0.10793 -0.00001 0.00000 -0.00085 -0.00085 -0.10879 D39 3.02122 -0.00001 0.00000 -0.00088 -0.00088 3.02035 D40 3.02625 -0.00001 0.00000 -0.00132 -0.00132 3.02493 D41 -0.12778 -0.00001 0.00000 -0.00134 -0.00134 -0.12912 D42 3.13214 0.00000 0.00000 -0.00027 -0.00027 3.13187 D43 -0.01023 0.00000 0.00000 -0.00027 -0.00027 -0.01050 D44 -0.00131 0.00000 0.00000 0.00024 0.00024 -0.00107 D45 3.13950 0.00000 0.00000 0.00023 0.00023 3.13974 D46 -0.01947 0.00000 0.00000 -0.00006 -0.00006 -0.01953 D47 3.12999 0.00000 0.00000 -0.00010 -0.00010 3.12989 D48 3.13574 0.00000 0.00000 -0.00004 -0.00004 3.13570 D49 0.00202 0.00000 0.00000 -0.00008 -0.00008 0.00194 D50 -0.06813 0.00001 0.00000 -0.00014 -0.00014 -0.06828 D51 1.86727 0.00000 0.00000 -0.00024 -0.00024 1.86703 Item Value Threshold Converged? 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14,0.00000166,0.00000440,-0.00000039,-0.00001848,0.00000994,-0.0000122 7,-0.00000267,-0.00001143,0.00000616,0.00011086,0.00012880,-0.00003017 ,-0.00001659,-0.00001791,-0.00000034,0.00000508,-0.00001351,0.00002339 ,-0.00000576,-0.00001154,-0.00001627,-0.00007445,-0.00008390,0.0000394 4,0.00001010,0.00000523,0.00000361,0.00000682,-0.00000519,0.00000644,- 0.00000098,0.00000927,0.00000751,0.00000732,0.00000415,-0.00000423,-0. 00000131,0.00000143,0.00000268,0.00000136,0.00000112,0.00000373,0.0000 0073,-0.00000162,0.00000251,0.00000131,-0.00000329,0.00000010|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 12:30:02 2018.