Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\E XTRA\ENDO PRODUCT 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 S -0.43478 1.18916 -0.01557 O 0.9301 0.95107 0.4331 O -1.22059 -0.25993 -0.42073 C -1.6818 -0.80159 1.87553 C -2.25209 -0.72226 0.48213 C -3.34391 0.34959 0.46119 C -2.85673 1.65061 0.98677 C -1.45026 1.56972 1.52114 C -1.27521 0.36939 2.39274 H -4.89195 -0.85746 -0.36404 H -1.60441 -1.76493 2.35751 H -2.55577 -1.69456 0.04594 C -4.57622 0.10465 0.01573 C -3.56063 2.78599 0.98785 H -1.10009 2.5065 1.99039 H -0.80808 0.4961 3.36247 H -3.18893 3.72059 1.38079 H -4.56687 2.86335 0.60117 H -5.36357 0.84599 -0.00463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 estimate D2E/DX2 ! ! R2 R(1,3) 1.6975 estimate D2E/DX2 ! ! R3 R(1,8) 1.8808 estimate D2E/DX2 ! ! R4 R(3,5) 1.4467 estimate D2E/DX2 ! ! R5 R(4,5) 1.5077 estimate D2E/DX2 ! ! R6 R(4,9) 1.3431 estimate D2E/DX2 ! ! R7 R(4,11) 1.08 estimate D2E/DX2 ! ! R8 R(5,6) 1.5302 estimate D2E/DX2 ! ! R9 R(5,12) 1.1081 estimate D2E/DX2 ! ! R10 R(6,7) 1.4853 estimate D2E/DX2 ! ! R11 R(6,13) 1.3331 estimate D2E/DX2 ! ! R12 R(7,8) 1.5067 estimate D2E/DX2 ! ! R13 R(7,14) 1.3359 estimate D2E/DX2 ! ! R14 R(8,9) 1.4937 estimate D2E/DX2 ! ! R15 R(8,15) 1.1047 estimate D2E/DX2 ! ! R16 R(9,16) 1.0838 estimate D2E/DX2 ! ! R17 R(10,13) 1.0815 estimate D2E/DX2 ! ! R18 R(13,19) 1.0816 estimate D2E/DX2 ! ! R19 R(14,17) 1.0798 estimate D2E/DX2 ! ! R20 R(14,18) 1.0808 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.5817 estimate D2E/DX2 ! ! A2 A(2,1,8) 106.7009 estimate D2E/DX2 ! ! A3 A(3,1,8) 96.7654 estimate D2E/DX2 ! ! A4 A(1,3,5) 116.9956 estimate D2E/DX2 ! ! A5 A(5,4,9) 115.1201 estimate D2E/DX2 ! ! A6 A(5,4,11) 119.1113 estimate D2E/DX2 ! ! A7 A(9,4,11) 125.7417 estimate D2E/DX2 ! ! A8 A(3,5,4) 108.8991 estimate D2E/DX2 ! ! A9 A(3,5,6) 106.0426 estimate D2E/DX2 ! ! A10 A(3,5,12) 103.3063 estimate D2E/DX2 ! ! A11 A(4,5,6) 108.6268 estimate D2E/DX2 ! ! A12 A(4,5,12) 114.9169 estimate D2E/DX2 ! ! A13 A(6,5,12) 114.4383 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.0049 estimate D2E/DX2 ! ! A15 A(5,6,13) 122.3758 estimate D2E/DX2 ! ! A16 A(7,6,13) 125.6193 estimate D2E/DX2 ! ! A17 A(6,7,8) 112.6214 estimate D2E/DX2 ! ! A18 A(6,7,14) 124.8834 estimate D2E/DX2 ! ! A19 A(8,7,14) 122.4927 estimate D2E/DX2 ! ! A20 A(1,8,7) 103.0074 estimate D2E/DX2 ! ! A21 A(1,8,9) 104.5298 estimate D2E/DX2 ! ! A22 A(1,8,15) 110.3347 estimate D2E/DX2 ! ! A23 A(7,8,9) 111.0683 estimate D2E/DX2 ! ! A24 A(7,8,15) 113.6414 estimate D2E/DX2 ! ! A25 A(9,8,15) 113.3554 estimate D2E/DX2 ! ! A26 A(4,9,8) 116.1311 estimate D2E/DX2 ! ! A27 A(4,9,16) 125.2358 estimate D2E/DX2 ! ! A28 A(8,9,16) 118.5977 estimate D2E/DX2 ! ! A29 A(6,13,10) 123.4153 estimate D2E/DX2 ! ! A30 A(6,13,19) 123.5919 estimate D2E/DX2 ! ! A31 A(10,13,19) 112.9928 estimate D2E/DX2 ! ! A32 A(7,14,17) 123.678 estimate D2E/DX2 ! ! A33 A(7,14,18) 123.4447 estimate D2E/DX2 ! ! A34 A(17,14,18) 112.8758 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 108.0518 estimate D2E/DX2 ! ! D2 D(8,1,3,5) -2.9338 estimate D2E/DX2 ! ! D3 D(2,1,8,7) -174.0409 estimate D2E/DX2 ! ! D4 D(2,1,8,9) -57.8728 estimate D2E/DX2 ! ! D5 D(2,1,8,15) 64.3221 estimate D2E/DX2 ! ! D6 D(3,1,8,7) -59.0603 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 57.1079 estimate D2E/DX2 ! ! D8 D(3,1,8,15) 179.3027 estimate D2E/DX2 ! ! D9 D(1,3,5,4) -53.8068 estimate D2E/DX2 ! ! D10 D(1,3,5,6) 62.9194 estimate D2E/DX2 ! ! D11 D(1,3,5,12) -176.3928 estimate D2E/DX2 ! ! D12 D(9,4,5,3) 62.7936 estimate D2E/DX2 ! ! D13 D(9,4,5,6) -52.271 estimate D2E/DX2 ! ! D14 D(9,4,5,12) 178.0886 estimate D2E/DX2 ! ! D15 D(11,4,5,3) -115.4291 estimate D2E/DX2 ! ! D16 D(11,4,5,6) 129.5063 estimate D2E/DX2 ! ! D17 D(11,4,5,12) -0.1341 estimate D2E/DX2 ! ! D18 D(5,4,9,8) 0.2011 estimate D2E/DX2 ! ! D19 D(5,4,9,16) -177.5962 estimate D2E/DX2 ! ! D20 D(11,4,9,8) 178.2879 estimate D2E/DX2 ! ! D21 D(11,4,9,16) 0.4906 estimate D2E/DX2 ! ! D22 D(3,5,6,7) -63.5776 estimate D2E/DX2 ! ! D23 D(3,5,6,13) 116.4331 estimate D2E/DX2 ! ! D24 D(4,5,6,7) 53.3316 estimate D2E/DX2 ! ! D25 D(4,5,6,13) -126.6577 estimate D2E/DX2 ! ! D26 D(12,5,6,7) -176.7639 estimate D2E/DX2 ! ! D27 D(12,5,6,13) 3.2468 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -4.9534 estimate D2E/DX2 ! ! D29 D(5,6,7,14) 174.4803 estimate D2E/DX2 ! ! D30 D(13,6,7,8) 175.0354 estimate D2E/DX2 ! ! D31 D(13,6,7,14) -5.5309 estimate D2E/DX2 ! ! D32 D(5,6,13,10) -0.2834 estimate D2E/DX2 ! ! D33 D(5,6,13,19) 179.7708 estimate D2E/DX2 ! ! D34 D(7,6,13,10) 179.7288 estimate D2E/DX2 ! ! D35 D(7,6,13,19) -0.217 estimate D2E/DX2 ! ! D36 D(6,7,8,1) 65.3001 estimate D2E/DX2 ! ! D37 D(6,7,8,9) -46.103 estimate D2E/DX2 ! ! D38 D(6,7,8,15) -175.3296 estimate D2E/DX2 ! ! D39 D(14,7,8,1) -114.1492 estimate D2E/DX2 ! ! D40 D(14,7,8,9) 134.4478 estimate D2E/DX2 ! ! D41 D(14,7,8,15) 5.2211 estimate D2E/DX2 ! ! D42 D(6,7,14,17) 179.6217 estimate D2E/DX2 ! ! D43 D(6,7,14,18) 0.0919 estimate D2E/DX2 ! ! D44 D(8,7,14,17) -0.9981 estimate D2E/DX2 ! ! D45 D(8,7,14,18) 179.4722 estimate D2E/DX2 ! ! D46 D(1,8,9,4) -59.7298 estimate D2E/DX2 ! ! D47 D(1,8,9,16) 118.221 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 50.697 estimate D2E/DX2 ! ! D49 D(7,8,9,16) -131.3521 estimate D2E/DX2 ! ! D50 D(15,8,9,4) -179.9245 estimate D2E/DX2 ! ! D51 D(15,8,9,16) -1.9736 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 16 0 -0.434783 1.189156 -0.015567 2 8 0 0.930095 0.951070 0.433096 3 8 0 -1.220595 -0.259934 -0.420729 4 6 0 -1.681797 -0.801594 1.875534 5 6 0 -2.252088 -0.722265 0.482130 6 6 0 -3.343909 0.349594 0.461193 7 6 0 -2.856729 1.650605 0.986766 8 6 0 -1.450259 1.569721 1.521138 9 6 0 -1.275209 0.369386 2.392738 10 1 0 -4.891954 -0.857459 -0.364043 11 1 0 -1.604412 -1.764927 2.357513 12 1 0 -2.555769 -1.694563 0.045941 13 6 0 -4.576219 0.104650 0.015726 14 6 0 -3.560633 2.785993 0.987853 15 1 0 -1.100095 2.506500 1.990390 16 1 0 -0.808081 0.496100 3.362471 17 1 0 -3.188932 3.720594 1.380787 18 1 0 -4.566873 2.863348 0.601165 19 1 0 -5.363575 0.845989 -0.004632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456323 0.000000 3 O 1.697504 2.611707 0.000000 4 C 3.015691 3.460410 2.403940 0.000000 5 C 2.683995 3.595656 1.446680 1.507680 0.000000 6 C 3.065156 4.316210 2.378607 2.467430 1.530161 7 C 2.661471 3.890493 2.882384 2.860709 2.500152 8 C 1.880820 2.689359 2.677915 2.408805 2.641149 9 C 2.679230 3.006978 2.883509 1.343134 2.407575 10 H 4.916955 6.148371 3.720098 3.914580 2.775460 11 H 3.965621 4.183748 3.182915 1.079955 2.241359 12 H 3.580251 4.393235 2.014604 2.215543 1.108082 13 C 4.281194 5.586602 3.403473 3.557786 2.510559 14 C 3.650709 4.882759 4.091155 4.145936 3.778349 15 H 2.490361 2.994361 3.671672 3.360812 3.745245 16 H 3.468547 3.436494 3.879995 2.158326 3.444696 17 H 3.992909 5.053194 4.792120 4.792329 4.628634 18 H 4.500827 5.822518 4.690068 4.835233 4.269546 19 H 4.940736 6.309749 4.308188 4.450286 3.518197 6 7 8 9 10 6 C 0.000000 7 C 1.485329 0.000000 8 C 2.489599 1.506736 0.000000 9 C 2.830332 2.473759 1.493698 0.000000 10 H 2.129421 3.501030 4.614149 4.710184 0.000000 11 H 3.330627 3.887558 3.441390 2.159840 4.363290 12 H 2.229838 3.487962 3.748854 3.377451 2.515271 13 C 1.333052 2.507896 3.766208 4.076388 1.081465 14 C 2.502075 1.335885 2.493469 3.610658 4.107893 15 H 3.467764 2.196720 1.104702 2.181698 5.589076 16 H 3.856073 3.342726 2.226109 1.083811 5.691840 17 H 3.497615 2.133182 2.769285 3.989608 5.186838 18 H 2.798963 2.131672 3.497585 4.501626 3.857682 19 H 2.131303 2.813282 4.262136 4.763326 1.803701 11 12 13 14 15 11 H 0.000000 12 H 2.500679 0.000000 13 C 4.220299 2.705605 0.000000 14 C 5.139420 4.687465 3.027548 0.000000 15 H 4.316735 4.852710 4.663863 2.671600 0.000000 16 H 2.599294 4.341980 5.054978 4.296390 2.451446 17 H 5.792723 5.613077 4.106459 1.079832 2.491762 18 H 5.769044 5.012720 2.820149 1.080755 3.751778 19 H 5.150526 3.786917 1.081632 2.828293 4.991460 16 17 18 19 16 H 0.000000 17 H 4.471340 0.000000 18 H 5.230410 1.800390 0.000000 19 H 5.675591 3.861582 2.251991 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 16 0 1.361997 0.421219 -0.775446 2 8 0 2.732885 0.282557 -0.303943 3 8 0 0.618509 -1.090101 -0.986757 4 6 0 0.171660 -1.342214 1.361794 5 6 0 -0.399805 -1.460727 -0.028344 6 6 0 -1.522035 -0.432364 -0.184744 7 6 0 -1.072865 0.939261 0.166100 8 6 0 0.335016 0.968719 0.702065 9 6 0 0.544023 -0.102862 1.721458 10 1 0 -3.034149 -1.780135 -0.841601 11 1 0 0.276460 -2.232248 1.964421 12 1 0 -0.675078 -2.489700 -0.333772 13 6 0 -2.746498 -0.768237 -0.590832 14 6 0 -1.809184 2.044559 0.022088 15 1 0 0.657755 1.968110 1.044739 16 1 0 1.006698 0.161938 2.665100 17 1 0 -1.464806 3.032504 0.289305 18 1 0 -2.816991 2.042230 -0.368230 19 1 0 -3.554870 -0.058667 -0.704731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584410 0.9800158 0.8654700 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 351.1722547261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340748783959E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17452 -1.11418 -1.04111 -1.01076 -0.99245 Alpha occ. eigenvalues -- -0.90444 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53106 -0.52514 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32417 Alpha virt. eigenvalues -- -0.01186 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20564 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812816 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659097 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269165 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838066 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909958 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.422860 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062045 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830764 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850795 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319959 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384115 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818445 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845672 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838124 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834985 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840691 Mulliken charges: 1 1 S 1.187184 2 O -0.659097 3 O -0.572916 4 C -0.269165 5 C 0.161934 6 C -0.048543 7 C 0.090042 8 C -0.422860 9 C -0.062045 10 H 0.159016 11 H 0.169236 12 H 0.149205 13 C -0.319959 14 C -0.384115 15 H 0.181555 16 H 0.154328 17 H 0.161876 18 H 0.165015 19 H 0.159309 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187184 2 O -0.659097 3 O -0.572916 4 C -0.099929 5 C 0.311139 6 C -0.048543 7 C 0.090042 8 C -0.241305 9 C 0.092282 13 C -0.001634 14 C -0.057224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6805 Y= 1.0848 Z= 0.5265 Tot= 3.8730 N-N= 3.511722547261D+02 E-N=-6.303147501681D+02 KE=-3.450134211772D+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 16 0.000241568 -0.000028331 0.000090030 2 8 -0.000183739 -0.000089100 0.000055738 3 8 -0.000016842 0.000102356 -0.000049580 4 6 0.000027578 0.000024030 -0.000042207 5 6 0.000001375 0.000035888 -0.000051861 6 6 -0.000122075 -0.000036166 -0.000030038 7 6 -0.000027702 0.000005278 -0.000029369 8 6 -0.000000587 0.000018294 -0.000031365 9 6 -0.000004012 0.000004930 -0.000029390 10 1 0.000007313 0.000004318 0.000017739 11 1 0.000004167 0.000005159 -0.000006718 12 1 0.000003455 0.000006398 -0.000004595 13 6 0.000065582 -0.000021761 0.000148106 14 6 -0.000016947 -0.000008653 -0.000041519 15 1 -0.000002592 0.000000044 -0.000003597 16 1 -0.000000670 0.000000584 -0.000002699 17 1 -0.000003643 -0.000001703 -0.000006680 18 1 0.000006266 -0.000003291 -0.000000175 19 1 0.000021504 -0.000018273 0.000018180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241568 RMS 0.000056815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154326 RMS 0.000051068 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08121 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20702 0.21572 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29902 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93171 RFO step: Lambda=-1.14036450D-05 EMin= 8.47190980D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00610111 RMS(Int)= 0.00001449 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75205 -0.00014 0.00000 -0.00015 -0.00015 2.75190 R2 3.20782 -0.00004 0.00000 -0.00014 -0.00014 3.20768 R3 3.55423 -0.00006 0.00000 -0.00046 -0.00046 3.55377 R4 2.73383 0.00002 0.00000 0.00013 0.00013 2.73396 R5 2.84910 -0.00005 0.00000 -0.00003 -0.00003 2.84907 R6 2.53815 -0.00005 0.00000 0.00007 0.00007 2.53823 R7 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R8 2.89159 -0.00003 0.00000 -0.00046 -0.00047 2.89112 R9 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 R10 2.80686 0.00000 0.00000 -0.00021 -0.00021 2.80666 R11 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R12 2.84732 0.00006 0.00000 0.00036 0.00036 2.84768 R13 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R14 2.82268 -0.00005 0.00000 -0.00004 -0.00004 2.82264 R15 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R16 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R20 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 A1 1.94747 -0.00002 0.00000 -0.00115 -0.00114 1.94632 A2 1.86228 -0.00009 0.00000 -0.00076 -0.00076 1.86152 A3 1.68887 0.00004 0.00000 -0.00033 -0.00034 1.68854 A4 2.04196 -0.00004 0.00000 0.00017 0.00015 2.04211 A5 2.00923 0.00002 0.00000 0.00001 0.00000 2.00923 A6 2.07888 -0.00001 0.00000 0.00003 0.00003 2.07891 A7 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A8 1.90065 -0.00007 0.00000 0.00017 0.00016 1.90081 A9 1.85079 0.00012 0.00000 0.00089 0.00089 1.85168 A10 1.80304 0.00001 0.00000 0.00015 0.00015 1.80319 A11 1.89589 -0.00005 0.00000 -0.00110 -0.00110 1.89479 A12 2.00568 0.00001 0.00000 0.00019 0.00019 2.00587 A13 1.99732 -0.00001 0.00000 -0.00011 -0.00011 1.99721 A14 1.95485 0.00002 0.00000 -0.00036 -0.00037 1.95448 A15 2.13586 -0.00004 0.00000 0.00007 0.00007 2.13593 A16 2.19247 0.00002 0.00000 0.00029 0.00030 2.19277 A17 1.96561 -0.00004 0.00000 0.00001 0.00000 1.96561 A18 2.17963 -0.00004 0.00000 -0.00022 -0.00021 2.17941 A19 2.13790 0.00007 0.00000 0.00023 0.00023 2.13814 A20 1.79782 0.00010 0.00000 0.00127 0.00126 1.79908 A21 1.82439 -0.00010 0.00000 -0.00169 -0.00169 1.82270 A22 1.92570 0.00000 0.00000 -0.00012 -0.00012 1.92559 A23 1.93851 -0.00002 0.00000 0.00030 0.00030 1.93880 A24 1.98342 0.00002 0.00000 0.00005 0.00006 1.98347 A25 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A26 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A27 2.18578 0.00000 0.00000 0.00002 0.00002 2.18579 A28 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 2.15709 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A31 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A32 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A33 2.15452 -0.00001 0.00000 -0.00005 -0.00005 2.15447 A34 1.97005 0.00000 0.00000 0.00000 0.00000 1.97005 D1 1.88586 -0.00015 0.00000 -0.00933 -0.00933 1.87653 D2 -0.05120 -0.00006 0.00000 -0.00801 -0.00801 -0.05921 D3 -3.03759 0.00013 0.00000 0.00674 0.00674 -3.03085 D4 -1.01007 0.00010 0.00000 0.00692 0.00692 -1.00315 D5 1.12263 0.00005 0.00000 0.00600 0.00600 1.12864 D6 -1.03080 0.00009 0.00000 0.00517 0.00517 -1.02562 D7 0.99672 0.00007 0.00000 0.00536 0.00536 1.00208 D8 3.12942 0.00002 0.00000 0.00443 0.00443 3.13386 D9 -0.93911 0.00003 0.00000 0.00614 0.00614 -0.93296 D10 1.09815 0.00000 0.00000 0.00541 0.00541 1.10356 D11 -3.07863 0.00005 0.00000 0.00576 0.00575 -3.07288 D12 1.09595 0.00006 0.00000 0.00177 0.00176 1.09772 D13 -0.91230 -0.00002 0.00000 0.00121 0.00122 -0.91109 D14 3.10823 0.00003 0.00000 0.00218 0.00218 3.11042 D15 -2.01462 0.00004 0.00000 -0.00059 -0.00060 -2.01521 D16 2.26031 -0.00004 0.00000 -0.00115 -0.00115 2.25917 D17 -0.00234 0.00001 0.00000 -0.00018 -0.00018 -0.00252 D18 0.00351 -0.00002 0.00000 -0.00424 -0.00424 -0.00073 D19 -3.09964 -0.00001 0.00000 -0.00161 -0.00161 -3.10125 D20 3.11171 0.00000 0.00000 -0.00169 -0.00169 3.11002 D21 0.00856 0.00001 0.00000 0.00093 0.00093 0.00950 D22 -1.10964 0.00010 0.00000 0.00554 0.00554 -1.10410 D23 2.03214 0.00011 0.00000 0.00778 0.00778 2.03992 D24 0.93081 0.00006 0.00000 0.00566 0.00565 0.93647 D25 -2.21059 0.00007 0.00000 0.00789 0.00789 -2.20270 D26 -3.08511 0.00002 0.00000 0.00486 0.00486 -3.08025 D27 0.05667 0.00003 0.00000 0.00710 0.00710 0.06377 D28 -0.08645 -0.00007 0.00000 -0.00809 -0.00809 -0.09454 D29 3.04526 -0.00005 0.00000 -0.00551 -0.00551 3.03974 D30 3.05494 -0.00008 0.00000 -0.01041 -0.01041 3.04453 D31 -0.09653 -0.00006 0.00000 -0.00783 -0.00784 -0.10437 D32 -0.00495 0.00001 0.00000 -0.00090 -0.00090 -0.00585 D33 3.13759 -0.00002 0.00000 -0.00173 -0.00173 3.13587 D34 3.13686 0.00001 0.00000 0.00165 0.00165 3.13851 D35 -0.00379 -0.00001 0.00000 0.00083 0.00083 -0.00296 D36 1.13970 -0.00004 0.00000 0.00398 0.00398 1.14368 D37 -0.80465 0.00004 0.00000 0.00516 0.00516 -0.79949 D38 -3.06008 0.00004 0.00000 0.00467 0.00466 -3.05541 D39 -1.99228 -0.00005 0.00000 0.00148 0.00147 -1.99081 D40 2.34656 0.00002 0.00000 0.00265 0.00265 2.34921 D41 0.09113 0.00002 0.00000 0.00216 0.00216 0.09329 D42 3.13499 -0.00001 0.00000 -0.00129 -0.00129 3.13370 D43 0.00160 -0.00001 0.00000 -0.00146 -0.00146 0.00015 D44 -0.01742 0.00001 0.00000 0.00153 0.00153 -0.01589 D45 3.13238 0.00001 0.00000 0.00136 0.00136 3.13374 D46 -1.04248 -0.00003 0.00000 0.00097 0.00097 -1.04151 D47 2.06335 -0.00004 0.00000 -0.00147 -0.00147 2.06188 D48 0.88483 0.00003 0.00000 0.00169 0.00169 0.88652 D49 -2.29253 0.00002 0.00000 -0.00075 -0.00075 -2.29328 D50 -3.14027 0.00003 0.00000 0.00214 0.00214 -3.13813 D51 -0.03445 0.00002 0.00000 -0.00030 -0.00030 -0.03475 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.023711 0.001800 NO RMS Displacement 0.006099 0.001200 NO Predicted change in Energy=-5.708545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.429622 1.190764 -0.010874 2 8 0 0.931160 0.943569 0.444989 3 8 0 -1.219731 -0.253568 -0.424280 4 6 0 -1.680416 -0.801862 1.870705 5 6 0 -2.250589 -0.719758 0.477430 6 6 0 -3.344076 0.350127 0.460918 7 6 0 -2.856195 1.651874 0.983699 8 6 0 -1.450993 1.570416 1.521845 9 6 0 -1.277576 0.368712 2.391848 10 1 0 -4.894878 -0.860766 -0.353050 11 1 0 -1.602204 -1.766240 2.350432 12 1 0 -2.553217 -1.691214 0.038660 13 6 0 -4.578583 0.102389 0.023538 14 6 0 -3.559578 2.787580 0.982030 15 1 0 -1.102146 2.506582 1.993287 16 1 0 -0.812374 0.493903 3.362700 17 1 0 -3.188026 3.722653 1.373960 18 1 0 -4.565196 2.864764 0.593717 19 1 0 -5.367568 0.842048 0.007915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456243 0.000000 3 O 1.697430 2.610574 0.000000 4 C 3.012538 3.449570 2.404124 0.000000 5 C 2.684112 3.590437 1.446749 1.507665 0.000000 6 C 3.069739 4.316256 2.379256 2.466240 1.529915 7 C 2.662716 3.890497 2.879432 2.861828 2.499542 8 C 1.880575 2.688347 2.677274 2.408743 2.641032 9 C 2.677288 2.999873 2.884641 1.343173 2.407596 10 H 4.925888 6.151034 3.725650 3.909133 2.775220 11 H 3.961640 4.170338 3.183314 1.079944 2.241353 12 H 3.580211 4.387263 2.014777 2.215653 1.108075 13 C 4.289479 5.589497 3.407218 3.553740 2.510279 14 C 3.651344 4.884211 4.086707 4.147902 3.777499 15 H 2.490045 2.995758 3.671087 3.360837 3.745132 16 H 3.465994 3.428579 3.881477 2.158368 3.444738 17 H 3.992120 5.055095 4.787294 4.794881 4.627913 18 H 4.502309 5.824349 4.685344 4.837024 4.268458 19 H 4.950280 6.314690 4.311811 4.446067 3.517846 6 7 8 9 10 6 C 0.000000 7 C 1.485219 0.000000 8 C 2.489665 1.506927 0.000000 9 C 2.828295 2.474152 1.493678 0.000000 10 H 2.129271 3.500927 4.613699 4.704355 0.000000 11 H 3.329172 3.888954 3.441322 2.159888 4.355503 12 H 2.229536 3.487282 3.748728 3.377580 2.515245 13 C 1.332924 2.507875 3.765879 4.071421 1.081447 14 C 2.501835 1.335881 2.493796 3.611931 4.108028 15 H 3.467665 2.196925 1.104699 2.181769 5.588304 16 H 3.853637 3.343314 2.226087 1.083807 5.684080 17 H 3.497418 2.133200 2.769707 3.991847 5.186872 18 H 2.798602 2.131636 3.497859 4.502443 3.858061 19 H 2.131131 2.813355 4.261697 4.757648 1.803692 11 12 13 14 15 11 H 0.000000 12 H 2.500869 0.000000 13 C 4.214860 2.705429 0.000000 14 C 5.142092 4.686396 3.027760 0.000000 15 H 4.316783 4.852594 4.663226 2.672185 0.000000 16 H 2.599377 4.342178 5.048526 4.298334 2.451558 17 H 5.796230 5.612127 4.106532 1.079825 2.492648 18 H 5.771617 5.011296 2.820639 1.080746 3.752307 19 H 5.144756 3.786678 1.081590 2.828926 4.990611 16 17 18 19 16 H 0.000000 17 H 4.474778 0.000000 18 H 5.231818 1.800374 0.000000 19 H 5.667943 3.861912 2.253519 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 16 0 1.365107 0.424017 -0.773115 2 8 0 2.732786 0.276946 -0.295131 3 8 0 0.617183 -1.083710 -0.993658 4 6 0 0.174036 -1.344796 1.354803 5 6 0 -0.399114 -1.459358 -0.034956 6 6 0 -1.523328 -0.432486 -0.184349 7 6 0 -1.073284 0.939285 0.164330 8 6 0 0.334014 0.968381 0.702377 9 6 0 0.542897 -0.105713 1.719118 10 1 0 -3.038663 -1.782354 -0.828872 11 1 0 0.280606 -2.236669 1.954374 12 1 0 -0.673561 -2.487565 -0.343661 13 6 0 -2.750350 -0.769994 -0.580822 14 6 0 -1.809469 2.044559 0.019486 15 1 0 0.655709 1.967149 1.047825 16 1 0 1.004829 0.156878 2.663737 17 1 0 -1.465095 3.032653 0.286127 18 1 0 -2.817139 2.042049 -0.371162 19 1 0 -3.560566 -0.061565 -0.688133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6618989 0.9798645 0.8647558 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 351.2042473248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000787 0.000006 0.000022 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340827477848E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 16 0.000057662 -0.000094305 -0.000025827 2 8 0.000026617 -0.000016439 0.000031547 3 8 -0.000083278 0.000115587 -0.000026012 4 6 -0.000160761 0.000046814 0.000132645 5 6 0.000153519 -0.000109354 -0.000103607 6 6 0.000008070 0.000041673 -0.000113183 7 6 0.000015447 0.000027126 0.000239997 8 6 -0.000129519 0.000122440 -0.000094418 9 6 0.000146342 -0.000110088 -0.000028615 10 1 0.000001721 0.000005555 -0.000015492 11 1 0.000025234 0.000000515 -0.000006809 12 1 0.000031460 -0.000001614 -0.000018668 13 6 -0.000079211 -0.000042762 0.000113658 14 6 0.000042290 0.000013414 -0.000064459 15 1 -0.000045291 0.000005808 0.000004885 16 1 -0.000022072 -0.000002499 0.000011908 17 1 0.000000208 -0.000000065 -0.000013444 18 1 0.000009325 0.000000202 -0.000022232 19 1 0.000002238 -0.000002010 -0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239997 RMS 0.000073616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090621 RMS 0.000029705 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.87D-06 DEPred=-5.71D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.0454D-01 1.0087D-01 Trust test= 1.38D+00 RLast= 3.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10619 0.11728 0.12417 Eigenvalues --- 0.14081 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18170 0.20773 0.21705 Eigenvalues --- 0.24998 0.25032 0.28138 0.29059 0.30022 Eigenvalues --- 0.31329 0.32310 0.32804 0.33168 0.34246 Eigenvalues --- 0.35538 0.35801 0.35819 0.35903 0.36000 Eigenvalues --- 0.36014 0.37185 0.51684 0.58138 0.59132 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.86456060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61176 -0.61176 Iteration 1 RMS(Cart)= 0.00721384 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75190 0.00004 -0.00009 0.00010 0.00001 2.75191 R2 3.20768 -0.00004 -0.00008 -0.00023 -0.00031 3.20737 R3 3.55377 0.00005 -0.00028 0.00018 -0.00010 3.55367 R4 2.73396 -0.00002 0.00008 0.00000 0.00008 2.73404 R5 2.84907 0.00005 -0.00002 0.00034 0.00032 2.84939 R6 2.53823 -0.00002 0.00005 0.00000 0.00005 2.53828 R7 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R8 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R9 2.09396 0.00000 -0.00001 0.00000 0.00000 2.09395 R10 2.80666 0.00006 -0.00013 0.00032 0.00019 2.80685 R11 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R12 2.84768 -0.00009 0.00022 -0.00033 -0.00011 2.84756 R13 2.52445 -0.00002 0.00000 -0.00004 -0.00005 2.52440 R14 2.82264 0.00009 -0.00002 0.00049 0.00047 2.82311 R15 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R16 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04363 R18 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R19 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R20 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 A1 1.94632 0.00001 -0.00070 0.00019 -0.00050 1.94582 A2 1.86152 0.00000 -0.00047 0.00010 -0.00037 1.86115 A3 1.68854 0.00002 -0.00021 -0.00030 -0.00052 1.68802 A4 2.04211 0.00001 0.00009 0.00045 0.00053 2.04264 A5 2.00923 0.00000 0.00000 -0.00002 -0.00003 2.00920 A6 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A7 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A8 1.90081 0.00003 0.00010 0.00109 0.00119 1.90200 A9 1.85168 0.00001 0.00054 -0.00002 0.00052 1.85220 A10 1.80319 -0.00001 0.00009 -0.00023 -0.00013 1.80306 A11 1.89479 -0.00006 -0.00067 -0.00130 -0.00198 1.89281 A12 2.00587 0.00001 0.00012 0.00022 0.00034 2.00620 A13 1.99721 0.00002 -0.00007 0.00038 0.00032 1.99753 A14 1.95448 0.00000 -0.00023 -0.00026 -0.00051 1.95397 A15 2.13593 0.00000 0.00004 0.00018 0.00023 2.13616 A16 2.19277 0.00000 0.00018 0.00008 0.00026 2.19303 A17 1.96561 0.00000 0.00000 0.00013 0.00011 1.96573 A18 2.17941 0.00000 -0.00013 -0.00005 -0.00018 2.17924 A19 2.13814 0.00001 0.00014 -0.00011 0.00004 2.13818 A20 1.79908 0.00004 0.00077 0.00040 0.00117 1.80026 A21 1.82270 -0.00005 -0.00104 -0.00087 -0.00191 1.82079 A22 1.92559 0.00002 -0.00007 0.00026 0.00019 1.92578 A23 1.93880 0.00000 0.00018 0.00040 0.00058 1.93939 A24 1.98347 -0.00003 0.00003 -0.00048 -0.00044 1.98303 A25 1.97856 0.00001 0.00008 0.00026 0.00034 1.97890 A26 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A27 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18577 A28 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15703 A31 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A32 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A33 2.15447 -0.00001 -0.00003 -0.00008 -0.00011 2.15436 A34 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 D1 1.87653 -0.00005 -0.00571 -0.00301 -0.00872 1.86781 D2 -0.05921 -0.00006 -0.00490 -0.00303 -0.00793 -0.06714 D3 -3.03085 0.00001 0.00412 0.00168 0.00581 -3.02504 D4 -1.00315 0.00001 0.00424 0.00195 0.00618 -0.99697 D5 1.12864 0.00001 0.00367 0.00187 0.00555 1.13418 D6 -1.02562 0.00003 0.00316 0.00180 0.00496 -1.02066 D7 1.00208 0.00003 0.00328 0.00207 0.00534 1.00742 D8 3.13386 0.00003 0.00271 0.00199 0.00471 3.13856 D9 -0.93296 0.00005 0.00376 0.00298 0.00674 -0.92623 D10 1.10356 0.00000 0.00331 0.00198 0.00529 1.10885 D11 -3.07288 0.00003 0.00352 0.00230 0.00582 -3.06706 D12 1.09772 -0.00004 0.00108 -0.00218 -0.00111 1.09661 D13 -0.91109 -0.00004 0.00074 -0.00203 -0.00129 -0.91237 D14 3.11042 -0.00002 0.00134 -0.00160 -0.00026 3.11015 D15 -2.01521 0.00000 -0.00037 -0.00034 -0.00071 -2.01592 D16 2.25917 0.00001 -0.00070 -0.00019 -0.00089 2.25827 D17 -0.00252 0.00002 -0.00011 0.00024 0.00013 -0.00238 D18 -0.00073 0.00005 -0.00259 0.00168 -0.00091 -0.00164 D19 -3.10125 0.00002 -0.00098 -0.00011 -0.00109 -3.10234 D20 3.11002 0.00000 -0.00104 -0.00030 -0.00134 3.10868 D21 0.00950 -0.00002 0.00057 -0.00209 -0.00152 0.00798 D22 -1.10410 0.00003 0.00339 0.00208 0.00547 -1.09862 D23 2.03992 0.00004 0.00476 0.00465 0.00942 2.04934 D24 0.93647 0.00004 0.00346 0.00269 0.00615 0.94261 D25 -2.20270 0.00005 0.00483 0.00527 0.01009 -2.19261 D26 -3.08025 0.00002 0.00297 0.00217 0.00515 -3.07510 D27 0.06377 0.00003 0.00434 0.00475 0.00909 0.07286 D28 -0.09454 -0.00002 -0.00495 -0.00285 -0.00780 -0.10234 D29 3.03974 -0.00006 -0.00337 -0.00686 -0.01024 3.02951 D30 3.04453 -0.00003 -0.00637 -0.00553 -0.01190 3.03264 D31 -0.10437 -0.00007 -0.00479 -0.00954 -0.01434 -0.11870 D32 -0.00585 -0.00002 -0.00055 -0.00231 -0.00286 -0.00871 D33 3.13587 0.00000 -0.00106 -0.00128 -0.00234 3.13353 D34 3.13851 -0.00001 0.00101 0.00063 0.00164 3.14015 D35 -0.00296 0.00001 0.00051 0.00166 0.00216 -0.00080 D36 1.14368 -0.00003 0.00243 0.00146 0.00389 1.14757 D37 -0.79949 0.00000 0.00316 0.00209 0.00525 -0.79424 D38 -3.05541 0.00000 0.00285 0.00179 0.00464 -3.05077 D39 -1.99081 0.00001 0.00090 0.00537 0.00627 -1.98454 D40 2.34921 0.00004 0.00162 0.00600 0.00762 2.35683 D41 0.09329 0.00004 0.00132 0.00569 0.00701 0.10030 D42 3.13370 0.00003 -0.00079 0.00273 0.00195 3.13565 D43 0.00015 0.00000 -0.00089 0.00111 0.00022 0.00036 D44 -0.01589 -0.00001 0.00094 -0.00166 -0.00072 -0.01661 D45 3.13374 -0.00004 0.00083 -0.00328 -0.00245 3.13129 D46 -1.04151 -0.00002 0.00059 -0.00162 -0.00102 -1.04253 D47 2.06188 0.00001 -0.00090 0.00004 -0.00085 2.06102 D48 0.88652 0.00001 0.00103 -0.00143 -0.00039 0.88613 D49 -2.29328 0.00003 -0.00046 0.00023 -0.00023 -2.29351 D50 -3.13813 -0.00001 0.00131 -0.00151 -0.00020 -3.13834 D51 -0.03475 0.00001 -0.00018 0.00015 -0.00004 -0.03478 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.029793 0.001800 NO RMS Displacement 0.007212 0.001200 NO Predicted change in Energy=-3.501404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.425277 1.193936 -0.005599 2 8 0 0.932098 0.938952 0.456106 3 8 0 -1.219009 -0.245610 -0.427983 4 6 0 -1.679975 -0.802881 1.866033 5 6 0 -2.248748 -0.717302 0.472213 6 6 0 -3.344476 0.350378 0.461098 7 6 0 -2.856192 1.652654 0.982472 8 6 0 -1.452355 1.570759 1.523935 9 6 0 -1.279324 0.366690 2.391170 10 1 0 -4.898344 -0.864410 -0.341194 11 1 0 -1.600619 -1.768613 2.342821 12 1 0 -2.549421 -1.687679 0.029734 13 6 0 -4.581705 0.099448 0.033279 14 6 0 -3.557407 2.789644 0.974510 15 1 0 -1.105676 2.506214 1.998331 16 1 0 -0.816262 0.489679 3.363326 17 1 0 -3.185265 3.725550 1.363844 18 1 0 -4.561221 2.867462 0.581696 19 1 0 -5.372630 0.837100 0.023681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456247 0.000000 3 O 1.697266 2.609993 0.000000 4 C 3.010739 3.441628 2.405317 0.000000 5 C 2.684433 3.586254 1.446792 1.507834 0.000000 6 C 3.074267 4.316888 2.379764 2.464632 1.529929 7 C 2.663842 3.890703 2.876310 2.862485 2.499209 8 C 1.880520 2.687946 2.676495 2.408944 2.641133 9 C 2.675487 2.993717 2.885510 1.343200 2.407741 10 H 4.935356 6.154824 3.732017 3.903017 2.775541 11 H 3.958940 4.159959 3.184732 1.079936 2.241540 12 H 3.580076 4.382004 2.014712 2.216033 1.108072 13 C 4.298291 5.593350 3.411678 3.548693 2.510464 14 C 3.649265 4.883591 4.080179 4.150398 3.776713 15 H 2.490130 2.997881 3.670474 3.361165 3.745224 16 H 3.463885 3.422066 3.882895 2.158378 3.444902 17 H 3.987728 5.053889 4.779845 4.798415 4.627203 18 H 4.500181 5.823356 4.677718 4.839682 4.267323 19 H 4.960291 6.320360 4.316112 4.440665 3.517952 6 7 8 9 10 6 C 0.000000 7 C 1.485320 0.000000 8 C 2.489793 1.506866 0.000000 9 C 2.826710 2.474801 1.493927 0.000000 10 H 2.129293 3.501155 4.613414 4.698800 0.000000 11 H 3.327467 3.889998 3.441506 2.159882 4.347012 12 H 2.229768 3.487068 3.748814 3.377863 2.516505 13 C 1.332941 2.508149 3.765586 4.066544 1.081440 14 C 2.501790 1.335857 2.493750 3.614871 4.108686 15 H 3.467411 2.196552 1.104678 2.182210 5.587380 16 H 3.851518 3.343993 2.226367 1.083808 5.676303 17 H 3.497440 2.133221 2.769789 3.996242 5.187440 18 H 2.798343 2.131549 3.497756 4.505430 3.859047 19 H 2.131113 2.813693 4.261170 4.751993 1.803668 11 12 13 14 15 11 H 0.000000 12 H 2.501429 0.000000 13 C 4.208385 2.706291 0.000000 14 C 5.145776 4.685623 3.028574 0.000000 15 H 4.317151 4.852681 4.662266 2.671989 0.000000 16 H 2.599332 4.342529 5.041830 4.302343 2.452221 17 H 5.801321 5.611346 4.107197 1.079810 2.492798 18 H 5.775804 5.010121 2.821893 1.080741 3.752085 19 H 5.137725 3.787487 1.081566 2.830466 4.989196 16 17 18 19 16 H 0.000000 17 H 4.481179 0.000000 18 H 5.236032 1.800368 0.000000 19 H 5.659895 3.863126 2.256575 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 16 0 1.368215 0.427947 -0.769496 2 8 0 2.733090 0.271117 -0.286613 3 8 0 0.614856 -1.074915 -1.003094 4 6 0 0.173945 -1.351417 1.345245 5 6 0 -0.399500 -1.457994 -0.045210 6 6 0 -1.525067 -0.431203 -0.184779 7 6 0 -1.072967 0.939485 0.165925 8 6 0 0.333586 0.965641 0.705897 9 6 0 0.542215 -0.114295 1.716852 10 1 0 -3.045302 -1.780245 -0.819495 11 1 0 0.281488 -2.246805 1.939364 12 1 0 -0.673333 -2.484386 -0.360422 13 6 0 -2.755444 -0.768439 -0.571011 14 6 0 -1.806140 2.046410 0.018655 15 1 0 0.654453 1.962706 1.056923 16 1 0 1.003331 0.143042 2.663314 17 1 0 -1.459984 3.033917 0.285104 18 1 0 -2.812452 2.046094 -0.375473 19 1 0 -3.566976 -0.060223 -0.669161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647758 0.9797800 0.8640438 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 351.2229130157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001901 0.000014 0.000451 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868195638E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 16 -0.000075173 -0.000112485 -0.000101117 2 8 0.000099569 0.000043785 0.000011722 3 8 -0.000095570 0.000065637 0.000087757 4 6 -0.000027368 0.000052667 0.000019675 5 6 0.000109546 -0.000069845 -0.000074669 6 6 -0.000050167 0.000020486 0.000009342 7 6 0.000074903 -0.000021879 0.000052070 8 6 -0.000082372 0.000008194 0.000042367 9 6 0.000023095 -0.000047795 -0.000018647 10 1 0.000007365 0.000010223 -0.000015731 11 1 -0.000011552 0.000002986 0.000000575 12 1 0.000033627 0.000015762 -0.000003978 13 6 0.000011907 0.000009315 0.000040404 14 6 0.000054369 0.000050106 -0.000136366 15 1 -0.000028115 -0.000015229 0.000030697 16 1 -0.000007774 0.000004140 -0.000006815 17 1 -0.000019728 -0.000009987 0.000033582 18 1 -0.000014047 -0.000008023 0.000020103 19 1 -0.000002517 0.000001943 0.000009030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136366 RMS 0.000050257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103105 RMS 0.000025968 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.07D-06 DEPred=-3.50D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.0454D-01 1.1895D-01 Trust test= 1.16D+00 RLast= 3.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01559 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10616 0.11806 0.12530 Eigenvalues --- 0.14167 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18127 0.20765 0.21828 Eigenvalues --- 0.25002 0.25068 0.28113 0.29082 0.30083 Eigenvalues --- 0.31337 0.32311 0.32811 0.33168 0.34395 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51666 0.58148 0.59134 Eigenvalues --- 0.93668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.05753846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19714 -0.20252 0.00538 Iteration 1 RMS(Cart)= 0.00282846 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75191 0.00009 0.00000 0.00008 0.00009 2.75199 R2 3.20737 -0.00005 -0.00006 -0.00018 -0.00024 3.20713 R3 3.55367 0.00007 -0.00002 0.00016 0.00014 3.55381 R4 2.73404 -0.00010 0.00002 -0.00023 -0.00021 2.73383 R5 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R6 2.53828 -0.00003 0.00001 -0.00009 -0.00008 2.53820 R7 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R8 2.89115 0.00003 0.00001 0.00013 0.00014 2.89129 R9 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R10 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R11 2.51889 -0.00003 0.00001 -0.00010 -0.00010 2.51880 R12 2.84756 -0.00008 -0.00002 -0.00023 -0.00025 2.84731 R13 2.52440 0.00002 -0.00001 0.00004 0.00003 2.52443 R14 2.82311 0.00000 0.00009 0.00001 0.00010 2.82322 R15 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R16 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R17 2.04363 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R20 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 A1 1.94582 0.00004 -0.00009 0.00062 0.00053 1.94635 A2 1.86115 0.00002 -0.00007 0.00019 0.00013 1.86128 A3 1.68802 -0.00003 -0.00010 -0.00020 -0.00031 1.68771 A4 2.04264 0.00005 0.00010 0.00033 0.00043 2.04307 A5 2.00920 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A6 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A7 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A8 1.90200 0.00003 0.00023 0.00014 0.00038 1.90238 A9 1.85220 -0.00003 0.00010 0.00008 0.00018 1.85238 A10 1.80306 -0.00001 -0.00003 -0.00011 -0.00014 1.80293 A11 1.89281 -0.00002 -0.00038 -0.00046 -0.00084 1.89197 A12 2.00620 0.00000 0.00007 0.00009 0.00016 2.00636 A13 1.99753 0.00002 0.00006 0.00028 0.00034 1.99788 A14 1.95397 -0.00001 -0.00010 -0.00006 -0.00017 1.95381 A15 2.13616 0.00004 0.00004 0.00016 0.00020 2.13637 A16 2.19303 -0.00003 0.00005 -0.00009 -0.00004 2.19299 A17 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A18 2.17924 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A19 2.13818 0.00001 0.00001 0.00009 0.00010 2.13827 A20 1.80026 -0.00004 0.00022 -0.00066 -0.00044 1.79982 A21 1.82079 0.00001 -0.00037 0.00009 -0.00028 1.82051 A22 1.92578 0.00002 0.00004 0.00034 0.00038 1.92616 A23 1.93939 0.00002 0.00011 0.00037 0.00048 1.93987 A24 1.98303 -0.00002 -0.00009 -0.00005 -0.00013 1.98290 A25 1.97890 0.00000 0.00007 -0.00012 -0.00005 1.97884 A26 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02681 A27 2.18577 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A28 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 2.15703 0.00000 0.00000 -0.00003 -0.00004 2.15699 A31 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A32 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A33 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A34 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 D1 1.86781 0.00002 -0.00167 -0.00018 -0.00185 1.86596 D2 -0.06714 -0.00001 -0.00152 -0.00047 -0.00199 -0.06913 D3 -3.02504 -0.00006 0.00111 -0.00075 0.00036 -3.02468 D4 -0.99697 -0.00004 0.00118 -0.00058 0.00060 -0.99636 D5 1.13418 -0.00003 0.00106 -0.00049 0.00058 1.13476 D6 -1.02066 -0.00002 0.00095 -0.00011 0.00084 -1.01982 D7 1.00742 -0.00001 0.00102 0.00007 0.00109 1.00851 D8 3.13856 0.00001 0.00090 0.00016 0.00106 3.13963 D9 -0.92623 0.00003 0.00129 0.00051 0.00181 -0.92442 D10 1.10885 0.00000 0.00101 0.00009 0.00111 1.10995 D11 -3.06706 0.00001 0.00112 0.00039 0.00151 -3.06555 D12 1.09661 -0.00003 -0.00023 -0.00014 -0.00037 1.09624 D13 -0.91237 0.00000 -0.00026 -0.00007 -0.00033 -0.91270 D14 3.11015 -0.00001 -0.00006 -0.00013 -0.00019 3.10996 D15 -2.01592 -0.00002 -0.00014 -0.00067 -0.00081 -2.01673 D16 2.25827 0.00001 -0.00017 -0.00060 -0.00077 2.25751 D17 -0.00238 -0.00001 0.00003 -0.00066 -0.00063 -0.00301 D18 -0.00164 0.00001 -0.00016 -0.00031 -0.00047 -0.00211 D19 -3.10234 0.00001 -0.00021 -0.00036 -0.00057 -3.10291 D20 3.10868 0.00001 -0.00025 0.00025 0.00000 3.10868 D21 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D22 -1.09862 0.00000 0.00105 0.00167 0.00272 -1.09590 D23 2.04934 -0.00001 0.00181 0.00155 0.00336 2.05270 D24 0.94261 0.00001 0.00118 0.00166 0.00284 0.94545 D25 -2.19261 0.00000 0.00195 0.00153 0.00348 -2.18913 D26 -3.07510 0.00001 0.00099 0.00161 0.00260 -3.07250 D27 0.07286 0.00001 0.00175 0.00149 0.00324 0.07610 D28 -0.10234 -0.00002 -0.00149 -0.00239 -0.00388 -0.10622 D29 3.02951 -0.00003 -0.00199 -0.00300 -0.00499 3.02452 D30 3.03264 -0.00002 -0.00229 -0.00226 -0.00455 3.02809 D31 -0.11870 -0.00002 -0.00278 -0.00287 -0.00565 -0.12435 D32 -0.00871 -0.00001 -0.00056 -0.00046 -0.00102 -0.00973 D33 3.13353 0.00000 -0.00045 -0.00028 -0.00073 3.13280 D34 3.14015 -0.00002 0.00031 -0.00060 -0.00029 3.13986 D35 -0.00080 -0.00001 0.00042 -0.00042 0.00000 -0.00080 D36 1.14757 0.00002 0.00075 0.00178 0.00253 1.15009 D37 -0.79424 0.00002 0.00101 0.00187 0.00287 -0.79137 D38 -3.05077 0.00002 0.00089 0.00175 0.00264 -3.04814 D39 -1.98454 0.00003 0.00123 0.00237 0.00360 -1.98094 D40 2.35683 0.00002 0.00149 0.00246 0.00395 2.36078 D41 0.10030 0.00002 0.00137 0.00234 0.00371 0.10401 D42 3.13565 -0.00003 0.00039 -0.00102 -0.00063 3.13502 D43 0.00036 0.00002 0.00005 0.00125 0.00130 0.00166 D44 -0.01661 -0.00004 -0.00015 -0.00169 -0.00184 -0.01845 D45 3.13129 0.00002 -0.00049 0.00058 0.00009 3.13138 D46 -1.04253 0.00002 -0.00021 0.00028 0.00007 -1.04246 D47 2.06102 0.00003 -0.00016 0.00033 0.00017 2.06119 D48 0.88613 -0.00001 -0.00009 -0.00029 -0.00037 0.88575 D49 -2.29351 0.00000 -0.00004 -0.00024 -0.00028 -2.29379 D50 -3.13834 -0.00001 -0.00005 -0.00013 -0.00018 -3.13852 D51 -0.03478 -0.00001 -0.00001 -0.00008 -0.00008 -0.03487 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012008 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-6.284513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.424416 1.195489 -0.003842 2 8 0 0.932534 0.939554 0.458729 3 8 0 -1.218835 -0.242732 -0.428934 4 6 0 -1.679818 -0.803676 1.864392 5 6 0 -2.248064 -0.716658 0.470491 6 6 0 -3.344641 0.350276 0.461674 7 6 0 -2.855969 1.652823 0.981978 8 6 0 -1.452983 1.570545 1.525215 9 6 0 -1.280146 0.365451 2.391159 10 1 0 -4.899689 -0.865423 -0.336801 11 1 0 -1.600419 -1.769919 2.340118 12 1 0 -2.547802 -1.686556 0.026434 13 6 0 -4.582814 0.098506 0.037251 14 6 0 -3.555958 2.790555 0.970546 15 1 0 -1.107251 2.505550 2.001144 16 1 0 -0.818018 0.487545 3.363854 17 1 0 -3.183965 3.726621 1.359614 18 1 0 -4.559258 2.868442 0.576414 19 1 0 -5.374299 0.835578 0.030036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456293 0.000000 3 O 1.697140 2.610389 0.000000 4 C 3.010480 3.440802 2.405516 0.000000 5 C 2.684583 3.585997 1.446680 1.507791 0.000000 6 C 3.075516 4.317578 2.379893 2.463911 1.530002 7 C 2.663352 3.890410 2.874719 2.862931 2.499121 8 C 1.880594 2.688166 2.676098 2.409029 2.641192 9 C 2.675307 2.993298 2.885579 1.343160 2.407652 10 H 4.938247 6.156755 3.734290 3.900851 2.775783 11 H 3.958633 4.158932 3.185208 1.079928 2.241496 12 H 3.579926 4.381332 2.014483 2.216069 1.108031 13 C 4.300852 5.595004 3.413228 3.546796 2.510627 14 C 3.646947 4.882082 4.076950 4.151790 3.776399 15 H 2.490480 2.998684 3.670256 3.361177 3.745260 16 H 3.463739 3.421768 3.883194 2.158318 3.444806 17 H 3.985066 5.052217 4.776652 4.800088 4.627005 18 H 4.498042 5.821875 4.674244 4.840920 4.266823 19 H 4.963065 6.322240 4.317556 4.438604 3.518066 6 7 8 9 10 6 C 0.000000 7 C 1.485309 0.000000 8 C 2.489688 1.506733 0.000000 9 C 2.825824 2.475144 1.493983 0.000000 10 H 2.129240 3.501076 4.613115 4.696585 0.000000 11 H 3.326573 3.890515 3.441584 2.159857 4.343869 12 H 2.230039 3.487045 3.748824 3.377811 2.517454 13 C 1.332890 2.508068 3.765206 4.064450 1.081426 14 C 2.501713 1.335871 2.493710 3.616434 4.108643 15 H 3.467144 2.196328 1.104660 2.182208 5.586773 16 H 3.850366 3.344317 2.226357 1.083792 5.673219 17 H 3.497401 2.133267 2.769907 3.998259 5.187330 18 H 2.798146 2.131526 3.497671 4.506755 3.858964 19 H 2.131043 2.813551 4.260570 4.749527 1.803671 11 12 13 14 15 11 H 0.000000 12 H 2.501523 0.000000 13 C 4.205816 2.706998 0.000000 14 C 5.147600 4.685323 3.028631 0.000000 15 H 4.317146 4.852672 4.661574 2.671989 0.000000 16 H 2.599294 4.342493 5.038981 4.304428 2.452138 17 H 5.803529 5.611110 4.107145 1.079802 2.493053 18 H 5.777523 5.009635 2.822021 1.080747 3.752052 19 H 5.134906 3.788174 1.081562 2.830699 4.988163 16 17 18 19 16 H 0.000000 17 H 4.484005 0.000000 18 H 5.237878 1.800361 0.000000 19 H 5.656427 3.863090 2.257290 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 16 0 1.369070 0.429800 -0.767530 2 8 0 2.733512 0.269902 -0.284293 3 8 0 0.613674 -1.070944 -1.007170 4 6 0 0.173083 -1.356037 1.340405 5 6 0 -0.400241 -1.457603 -0.050429 6 6 0 -1.525798 -0.430038 -0.185106 7 6 0 -1.072099 0.939633 0.167462 8 6 0 0.333748 0.963222 0.709021 9 6 0 0.541504 -0.120321 1.716372 10 1 0 -3.048438 -1.776849 -0.818612 11 1 0 0.280048 -2.253473 1.931516 12 1 0 -0.674081 -2.482755 -0.369502 13 6 0 -2.757449 -0.765819 -0.568360 14 6 0 -1.803174 2.047837 0.019265 15 1 0 0.654591 1.958950 1.063784 16 1 0 1.002117 0.133673 2.663962 17 1 0 -1.456290 3.034579 0.287562 18 1 0 -2.809055 2.049164 -0.375977 19 1 0 -3.568943 -0.057001 -0.662330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654435 0.9798799 0.8638731 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 351.2297279920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001261 0.000030 0.000349 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876438833E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032628 -0.000077181 -0.000089829 2 8 0.000033066 0.000040640 0.000000006 3 8 -0.000026947 0.000047543 0.000055159 4 6 -0.000017308 -0.000000890 0.000030228 5 6 0.000036967 -0.000030466 -0.000054880 6 6 -0.000005130 -0.000001990 -0.000025492 7 6 0.000023846 0.000002649 0.000012819 8 6 -0.000007899 -0.000019797 0.000080471 9 6 0.000020199 0.000027229 -0.000003299 10 1 -0.000000896 0.000001435 -0.000004191 11 1 -0.000004013 -0.000003225 0.000004759 12 1 0.000003985 0.000008862 -0.000004630 13 6 -0.000017852 -0.000001521 -0.000006091 14 6 -0.000003733 0.000009041 0.000002266 15 1 -0.000004808 -0.000013399 0.000025331 16 1 0.000005892 0.000005258 -0.000001460 17 1 0.000002022 0.000000550 -0.000011017 18 1 0.000003780 0.000003792 -0.000019528 19 1 -0.000008544 0.000001470 0.000009378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089829 RMS 0.000027193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058585 RMS 0.000016686 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.24D-07 DEPred=-6.28D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.56D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03467 0.04938 0.05122 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11777 0.12532 Eigenvalues --- 0.14165 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17968 0.21015 0.21551 Eigenvalues --- 0.24945 0.25040 0.28058 0.29035 0.30744 Eigenvalues --- 0.31248 0.32017 0.32808 0.33167 0.34236 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51977 0.58139 0.59436 Eigenvalues --- 0.93451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.66561269D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45520 -0.32783 -0.31970 0.19233 Iteration 1 RMS(Cart)= 0.00206902 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R2 3.20713 -0.00004 -0.00012 -0.00012 -0.00025 3.20688 R3 3.55381 0.00006 0.00014 0.00016 0.00030 3.55411 R4 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R5 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R6 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R7 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R8 2.89129 0.00001 0.00016 -0.00003 0.00012 2.89141 R9 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R10 2.80683 0.00001 0.00006 0.00003 0.00008 2.80691 R11 2.51880 0.00003 0.00001 -0.00001 -0.00001 2.51879 R12 2.84731 0.00000 -0.00020 0.00017 -0.00003 2.84728 R13 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R14 2.82322 -0.00002 0.00012 -0.00018 -0.00006 2.82315 R15 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R16 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R20 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 A1 1.94635 0.00003 0.00040 0.00033 0.00072 1.94707 A2 1.86128 0.00000 0.00016 -0.00007 0.00008 1.86137 A3 1.68771 -0.00002 -0.00014 -0.00009 -0.00023 1.68748 A4 2.04307 0.00003 0.00024 0.00018 0.00042 2.04349 A5 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A6 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A7 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A8 1.90238 0.00001 0.00029 -0.00011 0.00018 1.90256 A9 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85244 A10 1.80293 0.00000 -0.00011 0.00005 -0.00006 1.80287 A11 1.89197 0.00001 -0.00042 -0.00003 -0.00045 1.89152 A12 2.00636 0.00001 0.00008 0.00007 0.00015 2.00651 A13 1.99788 0.00000 0.00022 -0.00006 0.00015 1.99803 A14 1.95381 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A15 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A16 2.19299 0.00000 -0.00004 0.00002 -0.00002 2.19297 A17 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A18 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A19 2.13827 0.00000 0.00000 0.00007 0.00008 2.13835 A20 1.79982 -0.00005 -0.00029 -0.00055 -0.00084 1.79897 A21 1.82051 0.00002 -0.00004 0.00018 0.00014 1.82065 A22 1.92616 0.00001 0.00022 0.00012 0.00034 1.92650 A23 1.93987 0.00002 0.00024 0.00025 0.00049 1.94035 A24 1.98290 0.00000 -0.00013 0.00019 0.00006 1.98296 A25 1.97884 -0.00001 -0.00001 -0.00022 -0.00023 1.97862 A26 2.02681 -0.00001 0.00006 0.00003 0.00009 2.02690 A27 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A28 2.06993 0.00000 -0.00002 -0.00008 -0.00011 2.06982 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A31 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A33 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 D1 1.86596 0.00001 -0.00016 0.00021 0.00005 1.86602 D2 -0.06913 0.00002 -0.00038 0.00024 -0.00013 -0.06927 D3 -3.02468 -0.00004 -0.00039 -0.00064 -0.00103 -3.02571 D4 -0.99636 -0.00003 -0.00027 -0.00051 -0.00078 -0.99714 D5 1.13476 -0.00002 -0.00019 -0.00060 -0.00079 1.13397 D6 -1.01982 -0.00002 0.00002 -0.00034 -0.00032 -1.02013 D7 1.00851 -0.00001 0.00015 -0.00021 -0.00007 1.00844 D8 3.13963 0.00000 0.00023 -0.00030 -0.00007 3.13955 D9 -0.92442 0.00001 0.00050 -0.00014 0.00036 -0.92406 D10 1.10995 0.00001 0.00014 -0.00019 -0.00005 1.10990 D11 -3.06555 0.00000 0.00032 -0.00019 0.00013 -3.06542 D12 1.09624 -0.00002 -0.00065 0.00010 -0.00054 1.09570 D13 -0.91270 0.00000 -0.00055 0.00007 -0.00048 -0.91318 D14 3.10996 -0.00001 -0.00054 0.00013 -0.00041 3.10956 D15 -2.01673 -0.00002 -0.00034 -0.00020 -0.00054 -2.01728 D16 2.25751 0.00000 -0.00024 -0.00023 -0.00048 2.25703 D17 -0.00301 0.00000 -0.00023 -0.00017 -0.00041 -0.00342 D18 -0.00211 0.00001 0.00049 -0.00025 0.00023 -0.00187 D19 -3.10291 0.00001 -0.00009 0.00014 0.00005 -3.10286 D20 3.10868 0.00000 0.00016 0.00008 0.00023 3.10891 D21 0.00788 0.00000 -0.00042 0.00047 0.00005 0.00792 D22 -1.09590 -0.00001 0.00087 0.00072 0.00159 -1.09432 D23 2.05270 -0.00001 0.00123 0.00088 0.00211 2.05481 D24 0.94545 -0.00001 0.00099 0.00062 0.00160 0.94706 D25 -2.18913 -0.00001 0.00135 0.00078 0.00213 -2.18700 D26 -3.07250 0.00000 0.00090 0.00063 0.00153 -3.07097 D27 0.07610 0.00000 0.00127 0.00079 0.00206 0.07816 D28 -0.10622 -0.00001 -0.00121 -0.00106 -0.00227 -0.10849 D29 3.02452 -0.00002 -0.00251 -0.00129 -0.00381 3.02071 D30 3.02809 -0.00001 -0.00158 -0.00123 -0.00282 3.02527 D31 -0.12435 -0.00002 -0.00289 -0.00147 -0.00436 -0.12871 D32 -0.00973 0.00000 -0.00066 0.00003 -0.00063 -0.01036 D33 3.13280 -0.00001 -0.00030 -0.00061 -0.00091 3.13189 D34 3.13986 0.00000 -0.00024 0.00021 -0.00003 3.13984 D35 -0.00080 -0.00001 0.00012 -0.00042 -0.00030 -0.00110 D36 1.15009 0.00001 0.00088 0.00091 0.00179 1.15188 D37 -0.79137 0.00000 0.00098 0.00088 0.00186 -0.78951 D38 -3.04814 0.00000 0.00089 0.00080 0.00169 -3.04644 D39 -1.98094 0.00002 0.00215 0.00113 0.00329 -1.97765 D40 2.36078 0.00001 0.00226 0.00110 0.00336 2.36414 D41 0.10401 0.00001 0.00217 0.00103 0.00319 0.10721 D42 3.13502 0.00001 0.00021 0.00063 0.00084 3.13586 D43 0.00166 -0.00001 0.00090 -0.00059 0.00031 0.00198 D44 -0.01845 0.00000 -0.00122 0.00037 -0.00085 -0.01930 D45 3.13138 -0.00002 -0.00053 -0.00084 -0.00137 3.13001 D46 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D47 2.06119 0.00002 0.00025 -0.00011 0.00014 2.06133 D48 0.88575 -0.00002 -0.00055 -0.00018 -0.00073 0.88503 D49 -2.29379 -0.00001 -0.00001 -0.00054 -0.00055 -2.29434 D50 -3.13852 -0.00001 -0.00052 0.00011 -0.00041 -3.13892 D51 -0.03487 -0.00001 0.00002 -0.00025 -0.00023 -0.03510 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008826 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.056408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.424614 1.196927 -0.002895 2 8 0 0.932666 0.941883 0.459277 3 8 0 -1.218741 -0.240954 -0.429161 4 6 0 -1.679870 -0.804485 1.863613 5 6 0 -2.247736 -0.716390 0.469589 6 6 0 -3.344836 0.350109 0.462164 7 6 0 -2.855933 1.652739 0.982173 8 6 0 -1.453457 1.570126 1.526628 9 6 0 -1.280491 0.364269 2.391427 10 1 0 -4.900630 -0.865997 -0.334238 11 1 0 -1.600494 -1.771108 2.338582 12 1 0 -2.546900 -1.685899 0.024375 13 6 0 -4.583584 0.097919 0.039683 14 6 0 -3.554862 2.791113 0.967937 15 1 0 -1.108255 2.504662 2.003834 16 1 0 -0.818616 0.485664 3.364327 17 1 0 -3.182637 3.727451 1.356100 18 1 0 -4.557330 2.869374 0.571744 19 1 0 -5.375491 0.834567 0.034314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456317 0.000000 3 O 1.697009 2.610934 0.000000 4 C 3.010842 3.441992 2.405623 0.000000 5 C 2.684733 3.586772 1.446590 1.507825 0.000000 6 C 3.075886 4.318244 2.379936 2.463587 1.530067 7 C 2.662599 3.890016 2.873732 2.863217 2.499083 8 C 1.880754 2.688404 2.675857 2.409066 2.641280 9 C 2.675560 2.994145 2.885451 1.343159 2.407664 10 H 4.939652 6.158364 3.735773 3.899696 2.776035 11 H 3.959096 4.160410 3.185516 1.079933 2.241537 12 H 3.579878 4.381981 2.014341 2.216175 1.108000 13 C 4.301938 5.596191 3.414209 3.545788 2.510798 14 C 3.644502 4.880195 4.074650 4.152849 3.776176 15 H 2.490883 2.998882 3.670161 3.361080 3.745330 16 H 3.464003 3.422637 3.883121 2.158329 3.444826 17 H 3.982099 5.049693 4.774127 4.801492 4.626842 18 H 4.495178 5.819616 4.671416 4.842101 4.266422 19 H 4.964260 6.323367 4.318580 4.437392 3.518208 6 7 8 9 10 6 C 0.000000 7 C 1.485354 0.000000 8 C 2.489746 1.506716 0.000000 9 C 2.825558 2.475514 1.493949 0.000000 10 H 2.129241 3.501107 4.613081 4.695553 0.000000 11 H 3.326145 3.890848 3.441617 2.159868 4.342130 12 H 2.230177 3.487030 3.748877 3.377857 2.518112 13 C 1.332887 2.508093 3.765115 4.063504 1.081420 14 C 2.501683 1.335890 2.493762 3.617825 4.108675 15 H 3.467151 2.196347 1.104649 2.182012 5.586594 16 H 3.850028 3.344755 2.226257 1.083790 5.671791 17 H 3.497409 2.133305 2.770053 4.000132 5.187342 18 H 2.798007 2.131526 3.497695 4.508267 3.858971 19 H 2.131037 2.813542 4.260328 4.748283 1.803674 11 12 13 14 15 11 H 0.000000 12 H 2.501700 0.000000 13 C 4.204406 2.707457 0.000000 14 C 5.148989 4.685076 3.028732 0.000000 15 H 4.317009 4.852706 4.661353 2.672269 0.000000 16 H 2.599328 4.342572 5.037717 4.306370 2.451773 17 H 5.805394 5.610883 4.107203 1.079792 2.493557 18 H 5.779158 5.009187 2.822187 1.080757 3.752334 19 H 5.133206 3.788637 1.081571 2.830975 4.987738 16 17 18 19 16 H 0.000000 17 H 4.486731 0.000000 18 H 5.240093 1.800359 0.000000 19 H 5.654718 3.863226 2.258021 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 16 0 1.369289 0.431107 -0.766077 2 8 0 2.733890 0.269706 -0.283716 3 8 0 0.612681 -1.068189 -1.009997 4 6 0 0.171792 -1.360323 1.336766 5 6 0 -0.401319 -1.457390 -0.054514 6 6 0 -1.526370 -0.428711 -0.185602 7 6 0 -1.071077 0.939831 0.169472 8 6 0 0.334308 0.960714 0.712290 9 6 0 0.541166 -0.126001 1.716354 10 1 0 -3.051089 -1.772877 -0.819728 11 1 0 0.277870 -2.259552 1.925317 12 1 0 -0.675621 -2.481350 -0.376891 13 6 0 -2.758922 -0.762677 -0.567530 14 6 0 -1.800022 2.049386 0.020714 15 1 0 0.655632 1.955068 1.070423 16 1 0 1.001821 0.124908 2.664743 17 1 0 -1.451931 3.035395 0.290101 18 1 0 -2.805095 2.052665 -0.376592 19 1 0 -3.570124 -0.053072 -0.658129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654193 0.9799914 0.8638240 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 351.2281592706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001147 0.000001 0.000381 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880351981E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 16 0.000011162 -0.000035176 -0.000034701 2 8 -0.000029354 0.000019960 -0.000008419 3 8 0.000029611 0.000017387 0.000012799 4 6 0.000007352 -0.000016046 0.000003075 5 6 -0.000018738 0.000017852 0.000000288 6 6 0.000002411 -0.000010514 0.000000082 7 6 0.000006917 0.000014997 -0.000031771 8 6 -0.000003286 -0.000022771 0.000069347 9 6 -0.000005637 0.000033217 -0.000014396 10 1 0.000000234 0.000000730 -0.000005023 11 1 -0.000001987 0.000000606 0.000000829 12 1 -0.000007899 0.000001181 -0.000000957 13 6 -0.000007282 -0.000005352 0.000007518 14 6 0.000009451 -0.000008010 -0.000007994 15 1 0.000000796 -0.000004881 0.000003882 16 1 0.000008741 -0.000001968 0.000002487 17 1 -0.000000682 -0.000002604 0.000004414 18 1 -0.000000447 -0.000000796 0.000001348 19 1 -0.000001364 0.000002188 -0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069347 RMS 0.000016185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033526 RMS 0.000008030 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.91D-07 DEPred=-3.06D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02137 0.02920 0.02959 0.03009 Eigenvalues --- 0.03579 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12301 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17898 0.20812 0.21300 Eigenvalues --- 0.24961 0.25044 0.28101 0.28827 0.30702 Eigenvalues --- 0.31337 0.32047 0.32816 0.33167 0.34126 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37520 0.51964 0.58225 0.59378 Eigenvalues --- 0.94200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.95315944D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28532 -0.25358 -0.13401 0.11813 -0.01586 Iteration 1 RMS(Cart)= 0.00037832 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R2 3.20688 -0.00003 -0.00005 -0.00006 -0.00010 3.20678 R3 3.55411 0.00002 0.00009 0.00008 0.00017 3.55428 R4 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73367 R5 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R6 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R7 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R8 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R9 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R10 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R11 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R12 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R13 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R14 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82306 R15 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R16 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R20 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 A1 1.94707 0.00001 0.00026 0.00001 0.00027 1.94734 A2 1.86137 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A3 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A4 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A5 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A6 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A7 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A8 1.90256 0.00000 -0.00006 -0.00004 -0.00010 1.90246 A9 1.85244 0.00000 -0.00001 0.00009 0.00007 1.85252 A10 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A11 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A12 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A13 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A14 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A17 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A18 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A19 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A20 1.79897 -0.00002 -0.00035 -0.00014 -0.00049 1.79848 A21 1.82065 0.00001 0.00020 -0.00001 0.00019 1.82084 A22 1.92650 0.00000 0.00009 -0.00002 0.00007 1.92657 A23 1.94035 0.00001 0.00010 0.00011 0.00021 1.94056 A24 1.98296 0.00000 0.00006 0.00000 0.00006 1.98303 A25 1.97862 0.00000 -0.00010 0.00003 -0.00007 1.97854 A26 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A27 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A28 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A31 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A32 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A33 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A34 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 D1 1.86602 0.00000 0.00070 0.00012 0.00082 1.86683 D2 -0.06927 0.00001 0.00058 0.00021 0.00079 -0.06847 D3 -3.02571 -0.00001 -0.00077 -0.00015 -0.00092 -3.02664 D4 -0.99714 -0.00001 -0.00073 -0.00009 -0.00081 -0.99795 D5 1.13397 -0.00001 -0.00068 -0.00007 -0.00075 1.13322 D6 -1.02013 -0.00001 -0.00049 -0.00016 -0.00065 -1.02078 D7 1.00844 0.00000 -0.00045 -0.00010 -0.00054 1.00790 D8 3.13955 0.00000 -0.00040 -0.00008 -0.00048 3.13908 D9 -0.92406 -0.00001 -0.00043 -0.00020 -0.00063 -0.92470 D10 1.10990 0.00000 -0.00043 -0.00016 -0.00059 1.10931 D11 -3.06542 -0.00001 -0.00042 -0.00020 -0.00062 -3.06604 D12 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09564 D13 -0.91318 0.00000 0.00000 -0.00012 -0.00011 -0.91329 D14 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10948 D15 -2.01728 0.00000 -0.00012 0.00016 0.00004 -2.01724 D16 2.25703 0.00000 -0.00009 0.00007 -0.00002 2.25701 D17 -0.00342 0.00000 -0.00015 0.00017 0.00002 -0.00339 D18 -0.00187 0.00000 0.00008 0.00015 0.00023 -0.00165 D19 -3.10286 0.00000 0.00008 0.00019 0.00027 -3.10259 D20 3.10891 0.00000 0.00018 -0.00005 0.00013 3.10904 D21 0.00792 0.00000 0.00018 -0.00001 0.00017 0.00809 D22 -1.09432 0.00000 0.00007 0.00013 0.00020 -1.09412 D23 2.05481 0.00000 -0.00013 0.00030 0.00017 2.05498 D24 0.94706 0.00000 0.00001 0.00014 0.00014 0.94720 D25 -2.18700 0.00000 -0.00019 0.00030 0.00011 -2.18689 D26 -3.07097 0.00000 0.00007 0.00008 0.00015 -3.07082 D27 0.07816 0.00000 -0.00013 0.00024 0.00012 0.07827 D28 -0.10849 -0.00001 -0.00010 -0.00019 -0.00030 -0.10878 D29 3.02071 0.00000 -0.00029 -0.00009 -0.00037 3.02034 D30 3.02527 -0.00001 0.00010 -0.00037 -0.00026 3.02501 D31 -0.12871 0.00000 -0.00008 -0.00026 -0.00034 -0.12905 D32 -0.01036 0.00000 0.00007 -0.00026 -0.00019 -0.01055 D33 3.13189 0.00000 -0.00007 0.00011 0.00004 3.13192 D34 3.13984 0.00000 -0.00016 -0.00007 -0.00023 3.13961 D35 -0.00110 0.00000 -0.00029 0.00030 0.00000 -0.00110 D36 1.15188 0.00001 0.00026 0.00019 0.00044 1.15232 D37 -0.78951 0.00001 0.00017 0.00022 0.00039 -0.78912 D38 -3.04644 0.00000 0.00017 0.00008 0.00025 -3.04620 D39 -1.97765 0.00001 0.00043 0.00008 0.00052 -1.97714 D40 2.36414 0.00000 0.00035 0.00012 0.00046 2.36460 D41 0.10721 0.00000 0.00035 -0.00002 0.00032 0.10753 D42 3.13586 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D43 0.00198 0.00000 0.00009 -0.00003 0.00006 0.00203 D44 -0.01930 0.00000 -0.00020 -0.00003 -0.00024 -0.01954 D45 3.13001 0.00000 -0.00012 0.00009 -0.00003 3.12998 D46 -1.04249 0.00000 0.00011 -0.00010 0.00002 -1.04247 D47 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06132 D48 0.88503 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D49 -2.29434 -0.00001 -0.00015 -0.00025 -0.00040 -2.29474 D50 -3.13892 0.00000 -0.00007 -0.00009 -0.00015 -3.13908 D51 -0.03510 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002421 0.001800 NO RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-4.924141D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.425033 1.197175 -0.003006 2 8 0 0.932585 0.943164 0.458675 3 8 0 -1.218637 -0.241042 -0.428894 4 6 0 -1.679973 -0.804687 1.863734 5 6 0 -2.247791 -0.716462 0.469695 6 6 0 -3.344869 0.350049 0.462261 7 6 0 -2.855880 1.652683 0.982197 8 6 0 -1.453531 1.569950 1.526966 9 6 0 -1.280472 0.364027 2.391561 10 1 0 -4.900706 -0.865958 -0.334243 11 1 0 -1.600645 -1.771340 2.338649 12 1 0 -2.547005 -1.685914 0.024395 13 6 0 -4.583647 0.097902 0.039814 14 6 0 -3.554611 2.791159 0.967573 15 1 0 -1.108330 2.504392 2.004346 16 1 0 -0.818387 0.485307 3.364388 17 1 0 -3.182385 3.727463 1.355810 18 1 0 -4.556974 2.869506 0.571129 19 1 0 -5.375516 0.834598 0.034422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456296 0.000000 3 O 1.696954 2.611106 0.000000 4 C 3.011153 3.443056 2.405550 0.000000 5 C 2.684752 3.587376 1.446598 1.507828 0.000000 6 C 3.075636 4.318381 2.380002 2.463620 1.530059 7 C 2.662166 3.889725 2.873663 2.863308 2.499055 8 C 1.880846 2.688430 2.675865 2.409064 2.641278 9 C 2.675792 2.994841 2.885291 1.343166 2.407640 10 H 4.939421 6.158646 3.735922 3.899741 2.776081 11 H 3.959482 4.161741 3.185442 1.079934 2.241552 12 H 3.579905 4.382716 2.014371 2.216185 1.107998 13 C 4.301662 5.596313 3.414362 3.545796 2.510818 14 C 3.643771 4.879446 4.074450 4.153008 3.776117 15 H 2.491018 2.998644 3.670181 3.361034 3.745320 16 H 3.464221 3.423259 3.882882 2.158327 3.444806 17 H 3.981423 5.048777 4.773941 4.801626 4.626784 18 H 4.494358 5.818823 4.671194 4.842278 4.266354 19 H 4.963884 6.323284 4.318717 4.437418 3.518226 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.489763 1.506719 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695633 0.000000 11 H 3.326176 3.890953 3.441613 2.159885 4.342174 12 H 2.230125 3.486979 3.748874 3.377846 2.518106 13 C 1.332895 2.508108 3.765126 4.063557 1.081421 14 C 2.501670 1.335876 2.493754 3.618068 4.108674 15 H 3.467179 2.196390 1.104643 2.181910 5.586625 16 H 3.850162 3.344992 2.226203 1.083800 5.671959 17 H 3.497393 2.133285 2.770035 4.000344 5.187333 18 H 2.797984 2.131515 3.497689 4.508532 3.858956 19 H 2.131047 2.813558 4.260329 4.748361 1.803677 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204404 2.707425 0.000000 14 C 5.149197 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672344 0.000000 16 H 2.599332 4.342565 5.037862 4.306808 2.451629 17 H 5.805576 5.610796 4.107200 1.079789 2.493633 18 H 5.779400 5.009066 2.822197 1.080758 3.752408 19 H 5.133229 3.788609 1.081577 2.831006 4.987754 16 17 18 19 16 H 0.000000 17 H 4.487142 0.000000 18 H 5.240585 1.800364 0.000000 19 H 5.654919 3.863232 2.258078 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 16 0 1.369112 0.431232 -0.765880 2 8 0 2.733945 0.270145 -0.284131 3 8 0 0.612606 -1.067985 -1.010219 4 6 0 0.171276 -1.361351 1.336233 5 6 0 -0.401731 -1.457390 -0.055164 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169949 8 6 0 0.334554 0.960018 0.713193 9 6 0 0.541117 -0.127373 1.716508 10 1 0 -3.051571 -1.771589 -0.820835 11 1 0 0.277001 -2.260957 1.924270 12 1 0 -0.676370 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799090 2.049831 0.021328 15 1 0 0.656154 1.954015 1.072052 16 1 0 1.002000 0.122785 2.664997 17 1 0 -1.450720 3.035570 0.291330 18 1 0 -2.804035 2.053676 -0.376301 19 1 0 -3.570051 -0.051707 -0.658257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651825 0.9800486 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264887116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 -0.000001 0.000108 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880975383E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020276 -0.000015270 -0.000003553 2 8 -0.000023657 0.000004594 -0.000007550 3 8 0.000017511 0.000002033 -0.000001025 4 6 0.000010572 -0.000010071 -0.000004672 5 6 -0.000019490 0.000011852 0.000012117 6 6 0.000001656 -0.000003853 -0.000004851 7 6 -0.000000451 -0.000004815 -0.000006161 8 6 -0.000003736 -0.000006760 0.000029171 9 6 -0.000005896 0.000018284 -0.000013148 10 1 -0.000000828 -0.000000932 0.000003401 11 1 -0.000000719 0.000002497 -0.000000789 12 1 -0.000001504 -0.000000662 -0.000002769 13 6 0.000006258 0.000001911 -0.000003845 14 6 -0.000006418 0.000001880 0.000005140 15 1 0.000000464 -0.000000579 -0.000002592 16 1 0.000003323 -0.000002556 0.000002442 17 1 0.000001455 0.000001970 -0.000000751 18 1 0.000000943 0.000001223 -0.000002458 19 1 0.000000240 -0.000000744 0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029171 RMS 0.000008659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025249 RMS 0.000003964 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.23D-08 DEPred=-4.92D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.87D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03798 0.04963 0.05105 0.05402 0.06867 Eigenvalues --- 0.07889 0.08240 0.10570 0.11799 0.12308 Eigenvalues --- 0.14187 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20508 0.21312 Eigenvalues --- 0.24975 0.25051 0.28103 0.28683 0.30389 Eigenvalues --- 0.31434 0.32159 0.32816 0.33166 0.33877 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37446 0.51870 0.58403 0.59572 Eigenvalues --- 0.93805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.23781695D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11428 -0.08309 -0.07357 0.04164 0.00074 Iteration 1 RMS(Cart)= 0.00007052 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 -0.00003 -0.00001 -0.00002 -0.00003 2.75197 R2 3.20678 -0.00001 -0.00001 -0.00003 -0.00004 3.20674 R3 3.55428 0.00001 0.00002 0.00006 0.00009 3.55437 R4 2.73367 0.00001 0.00001 0.00001 0.00002 2.73369 R5 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R6 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R7 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R8 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R9 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R10 2.80693 0.00000 0.00001 -0.00001 -0.00001 2.80692 R11 2.51881 -0.00001 0.00001 -0.00002 -0.00001 2.51880 R12 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.82306 -0.00001 -0.00002 -0.00004 -0.00006 2.82300 R15 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R16 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R20 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 A1 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A2 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A3 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A4 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A5 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A6 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A7 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A8 1.90246 0.00000 -0.00002 -0.00005 -0.00008 1.90238 A9 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A10 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A11 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A12 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A13 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A14 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A17 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A18 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A19 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A20 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A21 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A22 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A23 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A24 1.98303 0.00000 0.00002 0.00000 0.00001 1.98304 A25 1.97854 0.00000 -0.00001 0.00003 0.00002 1.97856 A26 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A27 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A28 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A33 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 1.86683 0.00000 0.00018 0.00004 0.00022 1.86705 D2 -0.06847 0.00000 0.00018 0.00003 0.00020 -0.06827 D3 -3.02664 0.00000 -0.00016 -0.00003 -0.00019 -3.02683 D4 -0.99795 0.00000 -0.00015 -0.00002 -0.00017 -0.99813 D5 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13307 D6 -1.02078 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D7 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D8 3.13908 0.00000 -0.00011 0.00000 -0.00010 3.13897 D9 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D10 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D11 -3.06604 0.00000 -0.00013 -0.00003 -0.00017 -3.06621 D12 1.09564 0.00001 -0.00001 0.00011 0.00011 1.09575 D13 -0.91329 0.00000 -0.00001 0.00009 0.00007 -0.91322 D14 3.10948 0.00000 -0.00001 0.00005 0.00004 3.10952 D15 -2.01724 0.00000 0.00002 0.00005 0.00008 -2.01716 D16 2.25701 0.00000 0.00002 0.00003 0.00004 2.25706 D17 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D18 -0.00165 0.00000 0.00005 -0.00008 -0.00002 -0.00167 D19 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D20 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D21 0.00809 0.00000 0.00003 0.00007 0.00009 0.00818 D22 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D23 2.05498 0.00000 -0.00006 0.00011 0.00004 2.05502 D24 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D25 -2.18689 0.00000 -0.00008 0.00008 0.00000 -2.18688 D26 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D27 0.07827 0.00000 -0.00007 0.00012 0.00005 0.07833 D28 -0.10878 0.00000 0.00007 -0.00006 0.00001 -0.10877 D29 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D30 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D31 -0.12905 0.00000 0.00008 -0.00016 -0.00008 -0.12913 D32 -0.01055 0.00000 0.00000 0.00004 0.00005 -0.01050 D33 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D34 3.13961 0.00000 -0.00002 0.00014 0.00012 3.13973 D35 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D36 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D37 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D38 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D39 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D40 2.36460 0.00000 -0.00002 0.00008 0.00006 2.36467 D41 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D42 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D43 0.00203 0.00000 -0.00004 -0.00002 -0.00006 0.00198 D44 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D45 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D46 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D47 2.06132 0.00000 0.00000 -0.00002 -0.00003 2.06129 D48 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D49 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D50 -3.13908 0.00000 -0.00002 0.00006 0.00004 -3.13904 D51 -0.03529 0.00000 -0.00003 -0.00001 -0.00004 -0.03533 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-5.271107D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 -DE/DX = 0.0 ! ! R2 R(1,3) 1.697 -DE/DX = 0.0 ! ! R3 R(1,8) 1.8808 -DE/DX = 0.0 ! ! R4 R(3,5) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3432 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0799 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5301 -DE/DX = 0.0 ! ! R9 R(5,12) 1.108 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4854 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3329 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5067 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4939 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1046 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0798 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5745 -DE/DX = 0.0 ! ! A2 A(2,1,8) 106.6462 -DE/DX = 0.0 ! ! A3 A(3,1,8) 96.6843 -DE/DX = 0.0 ! ! A4 A(1,3,5) 117.0875 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.1134 -DE/DX = 0.0 ! ! A6 A(5,4,11) 119.1182 -DE/DX = 0.0 ! ! A7 A(9,4,11) 125.7454 -DE/DX = 0.0 ! ! A8 A(3,5,4) 109.0029 -DE/DX = 0.0 ! ! A9 A(3,5,6) 106.1415 -DE/DX = 0.0 ! ! A10 A(3,5,12) 103.2986 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.3784 -DE/DX = 0.0 ! ! A12 A(4,5,12) 114.9651 -DE/DX = 0.0 ! ! A13 A(6,5,12) 114.4751 -DE/DX = 0.0 ! ! A14 A(5,6,7) 111.9343 -DE/DX = 0.0 ! ! A15 A(5,6,13) 122.4163 -DE/DX = 0.0 ! ! A16 A(7,6,13) 125.6478 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.6318 -DE/DX = 0.0 ! ! A18 A(6,7,14) 124.8457 -DE/DX = 0.0 ! ! A19 A(8,7,14) 122.5186 -DE/DX = 0.0 ! ! A20 A(1,8,7) 103.0453 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.3266 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.3842 -DE/DX = 0.0 ! ! A23 A(7,8,9) 111.186 -DE/DX = 0.0 ! ! A24 A(7,8,15) 113.6191 -DE/DX = 0.0 ! ! A25 A(9,8,15) 113.3622 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1358 -DE/DX = 0.0 ! ! A27 A(4,9,16) 125.2339 -DE/DX = 0.0 ! ! A28 A(8,9,16) 118.5908 -DE/DX = 0.0 ! ! A29 A(6,13,10) 123.4164 -DE/DX = 0.0 ! ! A30 A(6,13,19) 123.5851 -DE/DX = 0.0 ! ! A31 A(10,13,19) 112.9984 -DE/DX = 0.0 ! ! A32 A(7,14,17) 123.6929 -DE/DX = 0.0 ! ! A33 A(7,14,18) 123.4292 -DE/DX = 0.0 ! ! A34 A(17,14,18) 112.8765 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.9618 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -3.9231 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) -173.4135 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -57.1786 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) 64.929 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -58.4866 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 57.7483 -DE/DX = 0.0 ! ! D8 D(3,1,8,15) 179.8559 -DE/DX = 0.0 ! ! D9 D(1,3,5,4) -52.9812 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 63.5588 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) -175.6713 -DE/DX = 0.0 ! ! D12 D(9,4,5,3) 62.7757 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -52.3278 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 178.1603 -DE/DX = 0.0 ! ! D15 D(11,4,5,3) -115.5791 -DE/DX = 0.0 ! ! D16 D(11,4,5,6) 129.3174 -DE/DX = 0.0 ! ! D17 D(11,4,5,12) -0.1945 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.0943 -DE/DX = 0.0 ! ! D19 D(5,4,9,16) -177.7655 -DE/DX = 0.0 ! ! D20 D(11,4,9,8) 178.1348 -DE/DX = 0.0 ! ! D21 D(11,4,9,16) 0.4636 -DE/DX = 0.0 ! ! D22 D(3,5,6,7) -62.6885 -DE/DX = 0.0 ! ! D23 D(3,5,6,13) 117.7416 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 54.2706 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -125.2993 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) -175.9453 -DE/DX = 0.0 ! ! D27 D(12,5,6,13) 4.4848 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -6.2329 -DE/DX = 0.0 ! ! D29 D(5,6,7,14) 173.0528 -DE/DX = 0.0 ! ! D30 D(13,6,7,8) 173.3203 -DE/DX = 0.0 ! ! D31 D(13,6,7,14) -7.394 -DE/DX = 0.0 ! ! D32 D(5,6,13,10) -0.6044 -DE/DX = 0.0 ! ! D33 D(5,6,13,19) 179.4461 -DE/DX = 0.0 ! ! D34 D(7,6,13,10) 179.8866 -DE/DX = 0.0 ! ! D35 D(7,6,13,19) -0.063 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) 66.0232 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -45.2135 -DE/DX = 0.0 ! ! D38 D(6,7,8,15) -174.5342 -DE/DX = 0.0 ! ! D39 D(14,7,8,1) -113.2815 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 135.4817 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 6.161 -DE/DX = 0.0 ! ! D42 D(6,7,14,17) 179.6625 -DE/DX = 0.0 ! ! D43 D(6,7,14,18) 0.1164 -DE/DX = 0.0 ! ! D44 D(8,7,14,17) -1.1194 -DE/DX = 0.0 ! ! D45 D(8,7,14,18) 179.3345 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) -59.7291 -DE/DX = 0.0 ! ! D47 D(1,8,9,16) 118.1047 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 50.6874 -DE/DX = 0.0 ! ! D49 D(7,8,9,16) -131.4789 -DE/DX = 0.0 ! ! D50 D(15,8,9,4) -179.8559 -DE/DX = 0.0 ! ! D51 D(15,8,9,16) -2.0221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.425033 1.197175 -0.003006 2 8 0 0.932585 0.943164 0.458675 3 8 0 -1.218637 -0.241042 -0.428894 4 6 0 -1.679973 -0.804687 1.863734 5 6 0 -2.247791 -0.716462 0.469695 6 6 0 -3.344869 0.350049 0.462261 7 6 0 -2.855880 1.652683 0.982197 8 6 0 -1.453531 1.569950 1.526966 9 6 0 -1.280472 0.364027 2.391561 10 1 0 -4.900706 -0.865958 -0.334243 11 1 0 -1.600645 -1.771340 2.338649 12 1 0 -2.547005 -1.685914 0.024395 13 6 0 -4.583647 0.097902 0.039814 14 6 0 -3.554611 2.791159 0.967573 15 1 0 -1.108330 2.504392 2.004346 16 1 0 -0.818387 0.485307 3.364388 17 1 0 -3.182385 3.727463 1.355810 18 1 0 -4.556974 2.869506 0.571129 19 1 0 -5.375516 0.834598 0.034422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456296 0.000000 3 O 1.696954 2.611106 0.000000 4 C 3.011153 3.443056 2.405550 0.000000 5 C 2.684752 3.587376 1.446598 1.507828 0.000000 6 C 3.075636 4.318381 2.380002 2.463620 1.530059 7 C 2.662166 3.889725 2.873663 2.863308 2.499055 8 C 1.880846 2.688430 2.675865 2.409064 2.641278 9 C 2.675792 2.994841 2.885291 1.343166 2.407640 10 H 4.939421 6.158646 3.735922 3.899741 2.776081 11 H 3.959482 4.161741 3.185442 1.079934 2.241552 12 H 3.579905 4.382716 2.014371 2.216185 1.107998 13 C 4.301662 5.596313 3.414362 3.545796 2.510818 14 C 3.643771 4.879446 4.074450 4.153008 3.776117 15 H 2.491018 2.998644 3.670181 3.361034 3.745320 16 H 3.464221 3.423259 3.882882 2.158327 3.444806 17 H 3.981423 5.048777 4.773941 4.801626 4.626784 18 H 4.494358 5.818823 4.671194 4.842278 4.266354 19 H 4.963884 6.323284 4.318717 4.437418 3.518226 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.489763 1.506719 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695633 0.000000 11 H 3.326176 3.890953 3.441613 2.159885 4.342174 12 H 2.230125 3.486979 3.748874 3.377846 2.518106 13 C 1.332895 2.508108 3.765126 4.063557 1.081421 14 C 2.501670 1.335876 2.493754 3.618068 4.108674 15 H 3.467179 2.196390 1.104643 2.181910 5.586625 16 H 3.850162 3.344992 2.226203 1.083800 5.671959 17 H 3.497393 2.133285 2.770035 4.000344 5.187333 18 H 2.797984 2.131515 3.497689 4.508532 3.858956 19 H 2.131047 2.813558 4.260329 4.748361 1.803677 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204404 2.707425 0.000000 14 C 5.149197 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672344 0.000000 16 H 2.599332 4.342565 5.037862 4.306808 2.451629 17 H 5.805576 5.610796 4.107200 1.079789 2.493633 18 H 5.779400 5.009066 2.822197 1.080758 3.752408 19 H 5.133229 3.788609 1.081577 2.831006 4.987754 16 17 18 19 16 H 0.000000 17 H 4.487142 0.000000 18 H 5.240585 1.800364 0.000000 19 H 5.654919 3.863232 2.258078 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 16 0 1.369112 0.431232 -0.765880 2 8 0 2.733945 0.270145 -0.284131 3 8 0 0.612606 -1.067985 -1.010219 4 6 0 0.171276 -1.361351 1.336233 5 6 0 -0.401731 -1.457390 -0.055164 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169949 8 6 0 0.334554 0.960018 0.713193 9 6 0 0.541117 -0.127373 1.716508 10 1 0 -3.051571 -1.771589 -0.820835 11 1 0 0.277001 -2.260957 1.924270 12 1 0 -0.676370 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799090 2.049831 0.021328 15 1 0 0.656154 1.954015 1.072052 16 1 0 1.002000 0.122785 2.664997 17 1 0 -1.450720 3.035570 0.291330 18 1 0 -2.804035 2.053676 -0.376301 19 1 0 -3.570051 -0.051707 -0.658257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651825 0.9800486 0.8638627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659602 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818490 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840579 Mulliken charges: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 C 0.090303 8 C -0.422856 9 C -0.062008 10 H 0.158994 11 H 0.169317 12 H 0.149294 13 C -0.320848 14 C -0.384550 15 H 0.181510 16 H 0.154399 17 H 0.161806 18 H 0.165137 19 H 0.159421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.659602 3 O -0.572709 4 C -0.099998 5 C 0.310925 6 C -0.047431 7 C 0.090303 8 C -0.241347 9 C 0.092391 13 C -0.002433 14 C -0.057606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264887116D+02 E-N=-6.304228021853D+02 KE=-3.450288612614D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8O2S1|RLJ15|03-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|S,-0.4250334892,1.1971750414,-0.0030060581|O,0.93258 48155,0.9431637611,0.4586745542|O,-1.2186365594,-0.24104165,-0.4288944 922|C,-1.679972983,-0.8046867599,1.863734097|C,-2.2477908503,-0.716461 5565,0.4696950843|C,-3.3448694108,0.3500485976,0.4622607068|C,-2.85588 03069,1.6526830461,0.9821974666|C,-1.4535307759,1.5699504432,1.5269655 363|C,-1.2804722428,0.3640269071,2.3915613438|H,-4.9007061635,-0.86595 81962,-0.334242922|H,-1.6006445652,-1.7713404856,2.3386489792|H,-2.547 0049994,-1.6859143416,0.0243949947|C,-4.5836468531,0.0979019508,0.0398 144652|C,-3.5546113713,2.7911587934,0.9675734832|H,-1.1083300235,2.504 3918764,2.0043458993|H,-0.81838735,0.4853071302,3.3643876894|H,-3.1823 853899,3.7274628935,1.3558102309|H,-4.5569742293,2.8695056612,0.571129 1173|H,-5.3755164618,0.8345981078,0.0344215341||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0340881|RMSD=3.904e-009|RMSF=8.659e-006|Dipole=-1.4 276717,0.4469102,0.2611983|PG=C01 [X(C8H8O2S1)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 18:24:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO PRODUCT MIN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.4250334892,1.1971750414,-0.0030060581 O,0,0.9325848155,0.9431637611,0.4586745542 O,0,-1.2186365594,-0.24104165,-0.4288944922 C,0,-1.679972983,-0.8046867599,1.863734097 C,0,-2.2477908503,-0.7164615565,0.4696950843 C,0,-3.3448694108,0.3500485976,0.4622607068 C,0,-2.8558803069,1.6526830461,0.9821974666 C,0,-1.4535307759,1.5699504432,1.5269655363 C,0,-1.2804722428,0.3640269071,2.3915613438 H,0,-4.9007061635,-0.8659581962,-0.334242922 H,0,-1.6006445652,-1.7713404856,2.3386489792 H,0,-2.5470049994,-1.6859143416,0.0243949947 C,0,-4.5836468531,0.0979019508,0.0398144652 C,0,-3.5546113713,2.7911587934,0.9675734832 H,0,-1.1083300235,2.5043918764,2.0043458993 H,0,-0.81838735,0.4853071302,3.3643876894 H,0,-3.1823853899,3.7274628935,1.3558102309 H,0,-4.5569742293,2.8695056612,0.5711291173 H,0,-5.3755164618,0.8345981078,0.0344215341 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.697 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.8808 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5078 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0799 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5301 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4854 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3329 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5067 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3359 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4939 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.1046 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0798 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5745 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 106.6462 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 96.6843 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 117.0875 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 115.1134 calculate D2E/DX2 analytically ! ! A6 A(5,4,11) 119.1182 calculate D2E/DX2 analytically ! ! A7 A(9,4,11) 125.7454 calculate D2E/DX2 analytically ! ! A8 A(3,5,4) 109.0029 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 106.1415 calculate D2E/DX2 analytically ! ! A10 A(3,5,12) 103.2986 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 108.3784 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 114.9651 calculate D2E/DX2 analytically ! ! A13 A(6,5,12) 114.4751 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 111.9343 calculate D2E/DX2 analytically ! ! A15 A(5,6,13) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 125.6478 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 112.6318 calculate D2E/DX2 analytically ! ! A18 A(6,7,14) 124.8457 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 122.5186 calculate D2E/DX2 analytically ! ! A20 A(1,8,7) 103.0453 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 104.3266 calculate D2E/DX2 analytically ! ! A22 A(1,8,15) 110.3842 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 111.186 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 113.6191 calculate D2E/DX2 analytically ! ! A25 A(9,8,15) 113.3622 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 116.1358 calculate D2E/DX2 analytically ! ! A27 A(4,9,16) 125.2339 calculate D2E/DX2 analytically ! ! A28 A(8,9,16) 118.5908 calculate D2E/DX2 analytically ! ! A29 A(6,13,10) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(6,13,19) 123.5851 calculate D2E/DX2 analytically ! ! A31 A(10,13,19) 112.9984 calculate D2E/DX2 analytically ! ! A32 A(7,14,17) 123.6929 calculate D2E/DX2 analytically ! ! A33 A(7,14,18) 123.4292 calculate D2E/DX2 analytically ! ! A34 A(17,14,18) 112.8765 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 106.9618 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -3.9231 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,7) -173.4135 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) -57.1786 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,15) 64.929 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) -58.4866 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 57.7483 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,15) 179.8559 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,4) -52.9812 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,6) 63.5588 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,12) -175.6713 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,3) 62.7757 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -52.3278 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,12) 178.1603 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,3) -115.5791 calculate D2E/DX2 analytically ! ! D16 D(11,4,5,6) 129.3174 calculate D2E/DX2 analytically ! ! D17 D(11,4,5,12) -0.1945 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) -0.0943 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,16) -177.7655 calculate D2E/DX2 analytically ! ! D20 D(11,4,9,8) 178.1348 calculate D2E/DX2 analytically ! ! D21 D(11,4,9,16) 0.4636 calculate D2E/DX2 analytically ! ! D22 D(3,5,6,7) -62.6885 calculate D2E/DX2 analytically ! ! D23 D(3,5,6,13) 117.7416 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 54.2706 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,13) -125.2993 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,7) -175.9453 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,13) 4.4848 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -6.2329 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,14) 173.0528 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,8) 173.3203 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,14) -7.394 calculate D2E/DX2 analytically ! ! D32 D(5,6,13,10) -0.6044 calculate D2E/DX2 analytically ! ! D33 D(5,6,13,19) 179.4461 calculate D2E/DX2 analytically ! ! D34 D(7,6,13,10) 179.8866 calculate D2E/DX2 analytically ! ! D35 D(7,6,13,19) -0.063 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,1) 66.0232 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -45.2135 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,15) -174.5342 calculate D2E/DX2 analytically ! ! D39 D(14,7,8,1) -113.2815 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,9) 135.4817 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,15) 6.161 calculate D2E/DX2 analytically ! ! D42 D(6,7,14,17) 179.6625 calculate D2E/DX2 analytically ! ! D43 D(6,7,14,18) 0.1164 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,17) -1.1194 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,18) 179.3345 calculate D2E/DX2 analytically ! ! D46 D(1,8,9,4) -59.7291 calculate D2E/DX2 analytically ! ! D47 D(1,8,9,16) 118.1047 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 50.6874 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,16) -131.4789 calculate D2E/DX2 analytically ! ! D50 D(15,8,9,4) -179.8559 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,16) -2.0221 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 16 0 -0.425033 1.197175 -0.003006 2 8 0 0.932585 0.943164 0.458675 3 8 0 -1.218637 -0.241042 -0.428894 4 6 0 -1.679973 -0.804687 1.863734 5 6 0 -2.247791 -0.716462 0.469695 6 6 0 -3.344869 0.350049 0.462261 7 6 0 -2.855880 1.652683 0.982197 8 6 0 -1.453531 1.569950 1.526966 9 6 0 -1.280472 0.364027 2.391561 10 1 0 -4.900706 -0.865958 -0.334243 11 1 0 -1.600645 -1.771340 2.338649 12 1 0 -2.547005 -1.685914 0.024395 13 6 0 -4.583647 0.097902 0.039814 14 6 0 -3.554611 2.791159 0.967573 15 1 0 -1.108330 2.504392 2.004346 16 1 0 -0.818387 0.485307 3.364388 17 1 0 -3.182385 3.727463 1.355810 18 1 0 -4.556974 2.869506 0.571129 19 1 0 -5.375516 0.834598 0.034422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456296 0.000000 3 O 1.696954 2.611106 0.000000 4 C 3.011153 3.443056 2.405550 0.000000 5 C 2.684752 3.587376 1.446598 1.507828 0.000000 6 C 3.075636 4.318381 2.380002 2.463620 1.530059 7 C 2.662166 3.889725 2.873663 2.863308 2.499055 8 C 1.880846 2.688430 2.675865 2.409064 2.641278 9 C 2.675792 2.994841 2.885291 1.343166 2.407640 10 H 4.939421 6.158646 3.735922 3.899741 2.776081 11 H 3.959482 4.161741 3.185442 1.079934 2.241552 12 H 3.579905 4.382716 2.014371 2.216185 1.107998 13 C 4.301662 5.596313 3.414362 3.545796 2.510818 14 C 3.643771 4.879446 4.074450 4.153008 3.776117 15 H 2.491018 2.998644 3.670181 3.361034 3.745320 16 H 3.464221 3.423259 3.882882 2.158327 3.444806 17 H 3.981423 5.048777 4.773941 4.801626 4.626784 18 H 4.494358 5.818823 4.671194 4.842278 4.266354 19 H 4.963884 6.323284 4.318717 4.437418 3.518226 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.489763 1.506719 0.000000 9 C 2.825621 2.475652 1.493896 0.000000 10 H 2.129253 3.501126 4.613108 4.695633 0.000000 11 H 3.326176 3.890953 3.441613 2.159885 4.342174 12 H 2.230125 3.486979 3.748874 3.377846 2.518106 13 C 1.332895 2.508108 3.765126 4.063557 1.081421 14 C 2.501670 1.335876 2.493754 3.618068 4.108674 15 H 3.467179 2.196390 1.104643 2.181910 5.586625 16 H 3.850162 3.344992 2.226203 1.083800 5.671959 17 H 3.497393 2.133285 2.770035 4.000344 5.187333 18 H 2.797984 2.131515 3.497689 4.508532 3.858956 19 H 2.131047 2.813558 4.260329 4.748361 1.803677 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 C 4.204404 2.707425 0.000000 14 C 5.149197 4.684980 3.028743 0.000000 15 H 4.316946 4.852696 4.661374 2.672344 0.000000 16 H 2.599332 4.342565 5.037862 4.306808 2.451629 17 H 5.805576 5.610796 4.107200 1.079789 2.493633 18 H 5.779400 5.009066 2.822197 1.080758 3.752408 19 H 5.133229 3.788609 1.081577 2.831006 4.987754 16 17 18 19 16 H 0.000000 17 H 4.487142 0.000000 18 H 5.240585 1.800364 0.000000 19 H 5.654919 3.863232 2.258078 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 16 0 1.369112 0.431232 -0.765880 2 8 0 2.733945 0.270145 -0.284131 3 8 0 0.612606 -1.067985 -1.010219 4 6 0 0.171276 -1.361351 1.336233 5 6 0 -0.401731 -1.457390 -0.055164 6 6 0 -1.526445 -0.428297 -0.185797 7 6 0 -1.070680 0.939923 0.169949 8 6 0 0.334554 0.960018 0.713193 9 6 0 0.541117 -0.127373 1.716508 10 1 0 -3.051571 -1.771589 -0.820835 11 1 0 0.277001 -2.260957 1.924270 12 1 0 -0.676370 -2.481055 -0.378187 13 6 0 -2.759103 -0.761648 -0.567949 14 6 0 -1.799090 2.049831 0.021328 15 1 0 0.656154 1.954015 1.072052 16 1 0 1.002000 0.122785 2.664997 17 1 0 -1.450720 3.035570 0.291330 18 1 0 -2.804035 2.053676 -0.376301 19 1 0 -3.570051 -0.051707 -0.658257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651825 0.9800486 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264887116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO PRODUCT 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880975360E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38629 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659603 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818490 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840579 Mulliken charges: 1 1 S 1.187507 2 O -0.659603 3 O -0.572709 4 C -0.269315 5 C 0.161631 6 C -0.047431 7 C 0.090303 8 C -0.422856 9 C -0.062008 10 H 0.158994 11 H 0.169317 12 H 0.149294 13 C -0.320848 14 C -0.384550 15 H 0.181510 16 H 0.154399 17 H 0.161806 18 H 0.165137 19 H 0.159421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.659603 3 O -0.572709 4 C -0.099998 5 C 0.310925 6 C -0.047431 7 C 0.090303 8 C -0.241347 9 C 0.092391 13 C -0.002433 14 C -0.057606 APT charges: 1 1 S 1.476254 2 O -0.775104 3 O -0.777551 4 C -0.387701 5 C 0.368124 6 C -0.057781 7 C 0.227688 8 C -0.587319 9 C 0.005142 10 H 0.206537 11 H 0.204253 12 H 0.105456 13 C -0.411256 14 C -0.514758 15 H 0.174034 16 H 0.172483 17 H 0.210540 18 H 0.186285 19 H 0.174688 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.476254 2 O -0.775104 3 O -0.777551 4 C -0.183448 5 C 0.473579 6 C -0.057781 7 C 0.227688 8 C -0.413285 9 C 0.177625 13 C -0.030031 14 C -0.117933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264887116D+02 E-N=-6.304228021367D+02 KE=-3.450288612571D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.158 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6169 -0.2261 -0.1775 0.6719 0.9630 1.3069 Low frequencies --- 61.5198 114.7526 173.0971 Diagonal vibrational polarizability: 21.1069443 26.0203484 22.2790000 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 -- 61.5198 114.7526 173.0971 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4163 5.5002 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 2 8 0.00 -0.02 0.10 0.01 0.31 -0.26 0.10 0.25 0.05 3 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 4 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 5 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 -0.03 0.00 -0.10 6 6 -0.03 -0.02 0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 7 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 8 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 0.02 -0.03 -0.12 9 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 -0.13 -0.01 -0.06 10 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 -0.17 0.02 0.30 11 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 12 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 13 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 -0.10 0.02 0.21 14 6 0.09 0.01 -0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 15 1 -0.05 -0.03 0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 16 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 17 1 0.11 0.03 -0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 18 1 0.13 0.02 -0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 19 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 4 5 6 A A A Frequencies -- 217.1323 288.5260 300.3964 Red. masses -- 6.8225 8.0464 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7118 2.0120 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 2 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 3 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 4 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 5 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 6 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 7 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 8 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 9 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 10 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 11 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 12 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 13 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 14 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 15 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 16 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 17 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 18 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 19 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 7 8 9 A A A Frequencies -- 349.0635 362.3157 394.3630 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4717 12.1474 5.3242 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 2 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 3 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 6 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 7 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 8 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 9 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 10 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 -0.37 0.13 0.05 11 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 12 1 -0.09 0.05 -0.06 0.21 -0.10 0.00 0.09 -0.08 0.08 13 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 14 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 15 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 16 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 17 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 18 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 19 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 10 11 12 A A A Frequencies -- 445.7070 470.3733 529.7513 Red. masses -- 3.3157 3.8526 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1678 4.3071 20.8774 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 2 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 3 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 6 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 0.07 -0.04 0.13 7 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 8 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 9 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 10 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 11 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 12 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 13 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 14 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 15 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 16 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 17 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 18 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 19 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 13 14 15 A A A Frequencies -- 560.0044 609.5822 615.3924 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6984 7.2859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 2 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 3 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 5 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 6 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 7 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 8 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 9 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 10 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 11 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 12 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 13 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 15 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 16 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 17 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 18 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 19 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 0.15 0.08 -0.60 16 17 18 A A A Frequencies -- 629.4943 699.5881 752.8094 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8993 4.2598 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 -0.08 -0.04 0.10 0.01 -0.02 -0.03 2 8 0.05 0.01 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.00 3 8 -0.12 -0.19 -0.08 0.09 0.09 0.00 0.08 -0.03 -0.07 4 6 0.04 -0.03 0.06 0.06 -0.02 0.02 -0.05 0.03 -0.02 5 6 -0.03 -0.02 0.04 0.08 0.11 -0.03 0.02 0.03 -0.02 6 6 -0.01 0.03 -0.01 -0.09 0.03 0.12 -0.11 -0.07 0.35 7 6 0.00 0.02 -0.04 0.01 0.02 -0.02 0.12 0.04 -0.34 8 6 0.04 -0.06 -0.08 0.13 -0.15 -0.23 -0.06 0.07 0.15 9 6 0.00 -0.02 0.02 0.04 -0.02 -0.01 0.00 0.00 0.05 10 1 0.17 0.06 -0.47 0.03 -0.01 -0.05 0.09 0.07 -0.45 11 1 0.02 -0.02 0.07 -0.27 -0.02 0.08 -0.09 0.00 -0.06 12 1 -0.20 -0.04 0.24 0.10 0.14 -0.12 0.05 0.05 -0.11 13 6 -0.01 0.00 0.00 -0.05 0.01 -0.02 -0.02 0.00 -0.03 14 6 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.03 15 1 0.02 -0.06 -0.02 0.25 -0.12 -0.34 -0.19 0.05 0.26 16 1 -0.11 0.09 0.04 -0.31 0.21 0.08 0.31 -0.19 -0.05 17 1 -0.19 -0.02 0.32 -0.24 -0.02 0.33 -0.10 -0.07 0.41 18 1 0.10 0.02 -0.32 0.12 -0.04 -0.37 -0.03 0.07 0.06 19 1 -0.17 -0.13 0.46 -0.08 -0.04 -0.14 -0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 819.6464 841.1118 860.3337 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3629 4.8999 7.3610 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.01 0.02 -0.02 -0.01 0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 3 8 0.00 0.00 0.00 -0.08 0.01 0.15 0.03 0.02 -0.03 4 6 -0.11 0.07 -0.01 0.03 0.16 -0.21 -0.08 0.03 0.03 5 6 -0.08 0.08 -0.02 -0.08 -0.13 -0.11 0.01 -0.13 -0.01 6 6 0.07 0.04 0.06 0.06 -0.07 0.04 -0.03 -0.08 -0.01 7 6 -0.02 -0.08 0.00 -0.07 0.04 -0.06 0.02 0.10 0.03 8 6 -0.06 -0.13 -0.10 0.04 -0.13 -0.01 0.09 -0.03 -0.02 9 6 -0.06 0.03 0.07 0.15 0.00 0.19 -0.04 0.02 0.06 10 1 0.21 0.01 0.07 -0.11 0.06 -0.05 -0.27 0.02 -0.07 11 1 0.51 -0.09 -0.37 -0.43 0.12 -0.16 0.51 -0.01 -0.13 12 1 -0.14 0.10 -0.04 -0.03 -0.15 -0.08 0.22 -0.17 -0.02 13 6 0.12 0.04 0.04 0.09 -0.03 0.02 -0.06 -0.06 -0.03 14 6 0.02 -0.08 0.00 -0.09 0.08 -0.03 -0.01 0.11 0.01 15 1 -0.07 -0.07 -0.23 0.04 -0.11 -0.09 0.34 -0.06 -0.12 16 1 0.48 0.01 -0.20 -0.31 -0.09 0.41 0.39 -0.10 -0.11 17 1 0.16 -0.15 0.08 0.03 0.03 0.04 -0.30 0.22 -0.07 18 1 0.04 0.05 -0.02 -0.10 0.27 0.03 -0.01 -0.15 -0.05 19 1 0.13 0.03 -0.01 0.24 0.17 0.07 0.05 0.08 0.02 22 23 24 A A A Frequencies -- 930.1071 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6676 4.3798 1.9362 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 0.03 0.01 -0.03 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 -0.12 0.03 0.05 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 -0.03 -0.02 0.01 6 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 7 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 0.01 0.00 -0.01 8 6 0.07 0.07 0.00 0.11 0.06 0.02 -0.06 -0.03 0.01 9 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 0.14 -0.01 -0.06 10 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 0.04 0.00 -0.01 11 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 0.49 -0.03 -0.16 12 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 0.02 -0.02 -0.01 13 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 0.01 0.01 0.01 14 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 0.04 0.03 0.02 15 1 0.13 0.03 0.03 0.25 0.02 -0.04 -0.26 0.00 0.12 16 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 -0.64 0.18 0.26 17 1 0.13 -0.07 0.05 0.42 -0.24 0.13 -0.17 0.10 -0.06 18 1 -0.03 0.19 0.00 -0.10 0.57 0.03 0.03 -0.22 -0.01 19 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1027.2313 1030.3091 1041.7786 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1005 35.1301 108.4677 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 -0.01 4 6 0.07 0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 0.01 5 6 -0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 6 6 0.01 0.05 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 7 6 0.03 0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 8 6 -0.02 -0.07 0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 9 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.18 0.06 -0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 11 1 -0.13 0.27 0.45 0.01 0.00 -0.01 0.00 0.01 0.04 12 1 -0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 13 6 0.03 -0.07 0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 14 6 -0.03 -0.03 0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 15 1 0.17 -0.07 -0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 16 1 -0.09 0.07 0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 17 1 0.14 -0.06 -0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 18 1 0.01 0.11 -0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 19 1 0.20 0.16 0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 28 29 30 A A A Frequencies -- 1069.4479 1076.7623 1086.2635 Red. masses -- 1.7458 4.2564 1.6083 Frc consts -- 1.1765 2.9076 1.1181 IR Inten -- 36.4413 180.4444 53.6358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 2 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 3 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 5 6 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 6 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 7 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 8 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 9 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 10 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 11 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 12 1 0.24 -0.19 0.70 0.15 -0.01 0.04 0.00 0.06 -0.26 13 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 14 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 15 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 16 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 17 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 18 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 19 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 31 32 33 A A A Frequencies -- 1115.4257 1146.6062 1192.4115 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1266 1.9936 3.3023 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 -0.05 -0.03 0.04 -0.01 0.00 0.01 -0.01 -0.04 -0.01 4 6 -0.01 0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.01 5 6 0.07 0.03 -0.04 0.07 0.01 0.03 -0.08 0.03 0.05 6 6 -0.02 0.03 0.01 0.00 0.03 0.00 -0.01 0.04 -0.01 7 6 0.04 0.02 -0.02 -0.05 -0.03 -0.02 0.04 0.02 0.02 8 6 -0.11 -0.10 0.12 0.06 -0.02 -0.01 -0.01 -0.01 -0.01 9 6 0.01 0.03 -0.11 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.07 0.02 -0.03 -0.02 0.01 -0.01 -0.02 0.00 -0.01 11 1 0.20 0.28 0.32 0.25 0.29 0.39 0.00 0.06 0.09 12 1 0.08 0.05 -0.16 -0.25 0.17 -0.24 0.85 -0.11 -0.35 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 14 6 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 15 1 0.72 -0.24 -0.21 -0.27 0.13 -0.13 -0.22 0.10 -0.12 16 1 -0.11 0.08 -0.05 -0.01 -0.63 0.17 -0.03 -0.12 0.04 17 1 0.13 -0.07 -0.02 -0.07 0.04 -0.02 0.06 -0.04 0.02 18 1 0.00 0.01 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 19 1 0.04 0.04 0.00 0.01 0.01 0.00 0.09 0.08 0.04 34 35 36 A A A Frequencies -- 1198.2808 1230.0008 1262.9229 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0870 8.1095 42.6336 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 7 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 8 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 9 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 10 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 11 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 12 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 13 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 16 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 17 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 19 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 37 38 39 A A A Frequencies -- 1311.2786 1313.6117 1330.6803 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5009 1.2595 IR Inten -- 13.9261 7.3863 18.6833 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 7 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 8 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 9 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 10 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 11 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 12 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 13 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 14 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 15 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 16 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 17 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 18 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 -0.57 -0.08 19 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 40 41 42 A A A Frequencies -- 1350.1954 1734.3121 1790.8082 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4850 12.5755 9.0873 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 5 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 6 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 7 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 8 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 9 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 10 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 11 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 12 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 13 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 14 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 15 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 16 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 17 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 18 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 19 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 43 44 45 A A A Frequencies -- 1804.9757 2706.3471 2719.9500 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6782 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 11 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 12 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 13 6 -0.48 -0.13 -0.15 0.00 0.01 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 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 16 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 17 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 18 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 19 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9467 2756.4587 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.0994 70.6757 107.4328 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 10 1 0.22 0.61 0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 12 1 0.02 0.09 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 13 6 0.03 -0.08 -0.01 0.00 0.02 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 1 0.03 0.09 0.03 0.08 0.25 0.09 0.03 0.09 0.03 16 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 17 1 0.03 0.11 0.03 0.17 0.59 0.14 0.00 -0.01 0.00 18 1 0.13 -0.01 0.05 0.64 -0.05 0.25 0.02 0.00 0.01 19 1 -0.56 0.43 -0.07 0.11 -0.08 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3571 2781.2635 2789.7602 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5662 176.4921 145.1158 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 11 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 12 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 13 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 14 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 15 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 16 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 17 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 18 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 19 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1083.809861841.481422089.15282 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.21 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.69 1817.06 1886.64 1889.99 1914.55 1942.63 2495.29 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138763D-45 -45.857727 -105.591318 Total V=0 0.100060D+17 16.000258 36.841957 Vib (Bot) 0.221752D-59 -59.654132 -137.358716 Vib (Bot) 1 0.335609D+01 0.525834 1.210776 Vib (Bot) 2 0.178297D+01 0.251144 0.578281 Vib (Bot) 3 0.116305D+01 0.065599 0.151046 Vib (Bot) 4 0.912072D+00 -0.039971 -0.092037 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410489 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.637000 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682989 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301964D+00 -0.520044 -1.197446 Vib (Bot) 13 0.277537D+00 -0.556680 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416600 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159902D+03 2.203853 5.074558 Vib (V=0) 1 0.389313D+01 0.590299 1.359214 Vib (V=0) 2 0.235175D+01 0.371392 0.855161 Vib (V=0) 3 0.176597D+01 0.246984 0.568702 Vib (V=0) 4 0.154013D+01 0.187558 0.431868 Vib (V=0) 5 0.133066D+01 0.124068 0.285677 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020271 -0.000015272 -0.000003554 2 8 -0.000023655 0.000004595 -0.000007549 3 8 0.000017512 0.000002034 -0.000001024 4 6 0.000010573 -0.000010072 -0.000004671 5 6 -0.000019489 0.000011853 0.000012116 6 6 0.000001655 -0.000003853 -0.000004850 7 6 -0.000000449 -0.000004815 -0.000006164 8 6 -0.000003734 -0.000006760 0.000029170 9 6 -0.000005897 0.000018284 -0.000013148 10 1 -0.000000828 -0.000000932 0.000003402 11 1 -0.000000719 0.000002497 -0.000000788 12 1 -0.000001504 -0.000000662 -0.000002769 13 6 0.000006258 0.000001911 -0.000003845 14 6 -0.000006419 0.000001880 0.000005142 15 1 0.000000464 -0.000000579 -0.000002592 16 1 0.000003324 -0.000002556 0.000002441 17 1 0.000001456 0.000001970 -0.000000752 18 1 0.000000942 0.000001222 -0.000002457 19 1 0.000000240 -0.000000744 0.000001891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029170 RMS 0.000008658 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025247 RMS 0.000003964 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007364 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75200 -0.00003 0.00000 -0.00006 -0.00006 2.75194 R2 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R3 3.55428 0.00001 0.00000 0.00015 0.00015 3.55444 R4 2.73367 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R6 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R7 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R8 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R9 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R10 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R11 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R12 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R13 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R14 2.82306 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R15 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R16 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R20 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 A1 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A2 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A3 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A4 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A5 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A6 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A7 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A8 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A9 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A10 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A11 1.89156 0.00000 0.00000 0.00009 0.00009 1.89165 A12 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A13 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A14 1.95362 0.00000 0.00000 0.00003 0.00003 1.95365 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A17 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A18 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A19 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A20 1.79848 0.00000 0.00000 -0.00010 -0.00010 1.79838 A21 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A22 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A23 1.94056 0.00000 0.00000 0.00008 0.00008 1.94064 A24 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A25 1.97854 0.00000 0.00000 0.00005 0.00005 1.97860 A26 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A27 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A28 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A32 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A33 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 1.86683 0.00000 0.00000 0.00020 0.00020 1.86703 D2 -0.06847 0.00000 0.00000 0.00020 0.00020 -0.06828 D3 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D4 -0.99795 0.00000 0.00000 -0.00014 -0.00014 -0.99809 D5 1.13322 0.00000 0.00000 -0.00012 -0.00012 1.13311 D6 -1.02078 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D7 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D8 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D9 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D10 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D11 -3.06604 0.00000 0.00000 -0.00018 -0.00018 -3.06622 D12 1.09564 0.00001 0.00000 0.00015 0.00015 1.09579 D13 -0.91329 0.00000 0.00000 0.00011 0.00011 -0.91319 D14 3.10948 0.00000 0.00000 0.00005 0.00005 3.10953 D15 -2.01724 0.00000 0.00000 0.00015 0.00015 -2.01709 D16 2.25701 0.00000 0.00000 0.00011 0.00011 2.25712 D17 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D18 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D19 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D20 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D21 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D22 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D23 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D24 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D25 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D26 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D27 0.07827 0.00000 0.00000 0.00007 0.00007 0.07835 D28 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D29 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D30 3.02501 0.00000 0.00000 -0.00008 -0.00008 3.02493 D31 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D32 -0.01055 0.00000 0.00000 0.00005 0.00005 -0.01050 D33 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D34 3.13961 0.00000 0.00000 0.00013 0.00013 3.13974 D35 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D36 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D37 -0.78912 0.00000 0.00000 0.00009 0.00009 -0.78904 D38 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D39 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D40 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D41 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D42 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D43 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D44 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D45 3.12998 0.00000 0.00000 -0.00009 -0.00009 3.12989 D46 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D47 2.06132 0.00000 0.00000 -0.00006 -0.00006 2.06125 D48 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D49 -2.29474 0.00000 0.00000 -0.00017 -0.00017 -2.29490 D50 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D51 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-7.628735D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 -DE/DX = 0.0 ! ! R2 R(1,3) 1.697 -DE/DX = 0.0 ! ! R3 R(1,8) 1.8808 -DE/DX = 0.0 ! ! R4 R(3,5) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3432 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0799 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5301 -DE/DX = 0.0 ! ! R9 R(5,12) 1.108 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4854 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3329 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5067 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3359 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4939 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1046 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0798 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5745 -DE/DX = 0.0 ! ! A2 A(2,1,8) 106.6462 -DE/DX = 0.0 ! ! A3 A(3,1,8) 96.6843 -DE/DX = 0.0 ! ! A4 A(1,3,5) 117.0875 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.1134 -DE/DX = 0.0 ! ! A6 A(5,4,11) 119.1182 -DE/DX = 0.0 ! ! A7 A(9,4,11) 125.7454 -DE/DX = 0.0 ! ! A8 A(3,5,4) 109.0029 -DE/DX = 0.0 ! ! A9 A(3,5,6) 106.1415 -DE/DX = 0.0 ! ! A10 A(3,5,12) 103.2986 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.3784 -DE/DX = 0.0 ! ! A12 A(4,5,12) 114.9651 -DE/DX = 0.0 ! ! A13 A(6,5,12) 114.4751 -DE/DX = 0.0 ! ! A14 A(5,6,7) 111.9343 -DE/DX = 0.0 ! ! A15 A(5,6,13) 122.4163 -DE/DX = 0.0 ! ! A16 A(7,6,13) 125.6478 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.6318 -DE/DX = 0.0 ! ! A18 A(6,7,14) 124.8457 -DE/DX = 0.0 ! ! A19 A(8,7,14) 122.5186 -DE/DX = 0.0 ! ! A20 A(1,8,7) 103.0453 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.3266 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.3842 -DE/DX = 0.0 ! ! A23 A(7,8,9) 111.186 -DE/DX = 0.0 ! ! A24 A(7,8,15) 113.6191 -DE/DX = 0.0 ! ! A25 A(9,8,15) 113.3622 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1358 -DE/DX = 0.0 ! ! A27 A(4,9,16) 125.2339 -DE/DX = 0.0 ! ! A28 A(8,9,16) 118.5908 -DE/DX = 0.0 ! ! A29 A(6,13,10) 123.4164 -DE/DX = 0.0 ! ! A30 A(6,13,19) 123.5851 -DE/DX = 0.0 ! ! A31 A(10,13,19) 112.9984 -DE/DX = 0.0 ! ! A32 A(7,14,17) 123.6929 -DE/DX = 0.0 ! ! A33 A(7,14,18) 123.4292 -DE/DX = 0.0 ! ! A34 A(17,14,18) 112.8765 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.9618 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -3.9231 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) -173.4135 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -57.1786 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) 64.929 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -58.4866 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 57.7483 -DE/DX = 0.0 ! ! D8 D(3,1,8,15) 179.8559 -DE/DX = 0.0 ! ! D9 D(1,3,5,4) -52.9812 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 63.5588 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) -175.6713 -DE/DX = 0.0 ! ! D12 D(9,4,5,3) 62.7757 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -52.3278 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 178.1603 -DE/DX = 0.0 ! ! D15 D(11,4,5,3) -115.5791 -DE/DX = 0.0 ! ! D16 D(11,4,5,6) 129.3174 -DE/DX = 0.0 ! ! D17 D(11,4,5,12) -0.1945 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.0943 -DE/DX = 0.0 ! ! D19 D(5,4,9,16) -177.7655 -DE/DX = 0.0 ! ! D20 D(11,4,9,8) 178.1348 -DE/DX = 0.0 ! ! D21 D(11,4,9,16) 0.4636 -DE/DX = 0.0 ! ! D22 D(3,5,6,7) -62.6885 -DE/DX = 0.0 ! ! D23 D(3,5,6,13) 117.7416 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 54.2706 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -125.2993 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) -175.9453 -DE/DX = 0.0 ! ! D27 D(12,5,6,13) 4.4848 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -6.2329 -DE/DX = 0.0 ! ! D29 D(5,6,7,14) 173.0528 -DE/DX = 0.0 ! ! D30 D(13,6,7,8) 173.3203 -DE/DX = 0.0 ! ! D31 D(13,6,7,14) -7.394 -DE/DX = 0.0 ! ! D32 D(5,6,13,10) -0.6044 -DE/DX = 0.0 ! ! D33 D(5,6,13,19) 179.4461 -DE/DX = 0.0 ! ! D34 D(7,6,13,10) 179.8866 -DE/DX = 0.0 ! ! D35 D(7,6,13,19) -0.063 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) 66.0232 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -45.2135 -DE/DX = 0.0 ! ! D38 D(6,7,8,15) -174.5342 -DE/DX = 0.0 ! ! D39 D(14,7,8,1) -113.2815 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 135.4817 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 6.161 -DE/DX = 0.0 ! ! D42 D(6,7,14,17) 179.6625 -DE/DX = 0.0 ! ! D43 D(6,7,14,18) 0.1164 -DE/DX = 0.0 ! ! D44 D(8,7,14,17) -1.1194 -DE/DX = 0.0 ! ! D45 D(8,7,14,18) 179.3345 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) -59.7291 -DE/DX = 0.0 ! ! D47 D(1,8,9,16) 118.1047 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 50.6874 -DE/DX = 0.0 ! ! D49 D(7,8,9,16) -131.4789 -DE/DX = 0.0 ! ! D50 D(15,8,9,4) -179.8559 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 18:24:24 2017.