Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8804. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exerc ise 3_endo product_opt.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; ------------------------------- WLT_exercise 3_endo product_opt ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.85192 -0.65483 1.26067 C -0.53106 -0.377 0.89596 C -0.72241 0.9735 0.38163 C 0.43169 1.83804 0.46425 H -1.36928 -2.39346 0.91026 H 1.0402 -1.67735 1.55363 C -1.51577 -1.38842 0.51691 C -1.85363 1.22149 -0.50151 H 1.12345 1.82669 1.30118 C -2.74249 0.24658 -0.80948 C -2.56677 -1.09051 -0.28339 H -1.96285 2.23189 -0.89626 H -3.59777 0.43228 -1.45479 H -3.30508 -1.84379 -0.55798 S 1.81497 -0.36423 0.01645 O 1.55225 1.24211 -0.23696 O 1.56696 -1.42059 -0.90219 H 0.41388 2.78013 -0.07216 H 1.46754 0.05244 1.79723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.457 estimate D2E/DX2 ! ! R2 R(1,6) 1.0802 estimate D2E/DX2 ! ! R3 R(1,15) 1.6 estimate D2E/DX2 ! ! R4 R(1,19) 1.0803 estimate D2E/DX2 ! ! R5 R(2,3) 1.4577 estimate D2E/DX2 ! ! R6 R(2,7) 1.4616 estimate D2E/DX2 ! ! R7 R(3,4) 1.4444 estimate D2E/DX2 ! ! R8 R(3,8) 1.4564 estimate D2E/DX2 ! ! R9 R(4,9) 1.0859 estimate D2E/DX2 ! ! R10 R(4,16) 1.45 estimate D2E/DX2 ! ! R11 R(4,18) 1.0842 estimate D2E/DX2 ! ! R12 R(5,7) 1.0892 estimate D2E/DX2 ! ! R13 R(7,11) 1.3542 estimate D2E/DX2 ! ! R14 R(8,10) 1.3548 estimate D2E/DX2 ! ! R15 R(8,12) 1.0903 estimate D2E/DX2 ! ! R16 R(10,11) 1.4476 estimate D2E/DX2 ! ! R17 R(10,13) 1.0874 estimate D2E/DX2 ! ! R18 R(11,14) 1.0899 estimate D2E/DX2 ! ! R19 R(15,16) 1.6473 estimate D2E/DX2 ! ! R20 R(15,17) 1.4217 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4459 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.0011 estimate D2E/DX2 ! ! A3 A(2,1,19) 122.7097 estimate D2E/DX2 ! ! A4 A(6,1,15) 106.136 estimate D2E/DX2 ! ! A5 A(6,1,19) 112.6875 estimate D2E/DX2 ! ! A6 A(15,1,19) 85.6598 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9281 estimate D2E/DX2 ! ! A8 A(1,2,7) 124.9214 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.4613 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.4328 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.2718 estimate D2E/DX2 ! ! A12 A(4,3,8) 123.6009 estimate D2E/DX2 ! ! A13 A(3,4,9) 123.1524 estimate D2E/DX2 ! ! A14 A(3,4,16) 110.1103 estimate D2E/DX2 ! ! A15 A(3,4,18) 118.5971 estimate D2E/DX2 ! ! A16 A(9,4,16) 82.8838 estimate D2E/DX2 ! ! A17 A(9,4,18) 113.6321 estimate D2E/DX2 ! ! A18 A(16,4,18) 97.5013 estimate D2E/DX2 ! ! A19 A(2,7,5) 117.0184 estimate D2E/DX2 ! ! A20 A(2,7,11) 121.5947 estimate D2E/DX2 ! ! A21 A(5,7,11) 121.3864 estimate D2E/DX2 ! ! A22 A(3,8,10) 121.6639 estimate D2E/DX2 ! ! A23 A(3,8,12) 117.0758 estimate D2E/DX2 ! ! A24 A(10,8,12) 121.256 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.1607 estimate D2E/DX2 ! ! A26 A(8,10,13) 121.8755 estimate D2E/DX2 ! ! A27 A(11,10,13) 117.9629 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.8101 estimate D2E/DX2 ! ! A29 A(7,11,14) 121.5056 estimate D2E/DX2 ! ! A30 A(10,11,14) 117.6838 estimate D2E/DX2 ! ! A31 A(1,15,16) 101.5804 estimate D2E/DX2 ! ! A32 A(1,15,17) 105.2195 estimate D2E/DX2 ! ! A33 A(16,15,17) 126.6781 estimate D2E/DX2 ! ! A34 A(4,16,15) 116.7198 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -174.3248 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -19.3684 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -54.9614 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 99.995 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 42.9737 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -162.0699 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 61.1277 estimate D2E/DX2 ! ! D8 D(2,1,15,17) -72.316 estimate D2E/DX2 ! ! D9 D(6,1,15,16) -174.5556 estimate D2E/DX2 ! ! D10 D(6,1,15,17) 52.0007 estimate D2E/DX2 ! ! D11 D(19,1,15,16) -62.1773 estimate D2E/DX2 ! ! D12 D(19,1,15,17) 164.379 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -6.7754 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 155.3143 estimate D2E/DX2 ! ! D15 D(7,2,3,4) -163.7486 estimate D2E/DX2 ! ! D16 D(7,2,3,8) -1.659 estimate D2E/DX2 ! ! D17 D(1,2,7,5) 26.4358 estimate D2E/DX2 ! ! D18 D(1,2,7,11) -153.8009 estimate D2E/DX2 ! ! D19 D(3,2,7,5) -179.628 estimate D2E/DX2 ! ! D20 D(3,2,7,11) 0.1353 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -37.4676 estimate D2E/DX2 ! ! D22 D(2,3,4,16) 57.2126 estimate D2E/DX2 ! ! D23 D(2,3,4,18) 168.187 estimate D2E/DX2 ! ! D24 D(8,3,4,9) 161.5087 estimate D2E/DX2 ! ! D25 D(8,3,4,16) -103.8111 estimate D2E/DX2 ! ! D26 D(8,3,4,18) 7.1633 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 2.3498 estimate D2E/DX2 ! ! D28 D(2,3,8,12) -178.3937 estimate D2E/DX2 ! ! D29 D(4,3,8,10) 162.8721 estimate D2E/DX2 ! ! D30 D(4,3,8,12) -17.8714 estimate D2E/DX2 ! ! D31 D(3,4,16,15) -44.1293 estimate D2E/DX2 ! ! D32 D(9,4,16,15) 78.6349 estimate D2E/DX2 ! ! D33 D(18,4,16,15) -168.3469 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.8321 estimate D2E/DX2 ! ! D35 D(2,7,11,14) -179.4512 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.415 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.3018 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -1.4267 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 178.9335 estimate D2E/DX2 ! ! D40 D(12,8,10,11) 179.3476 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.2921 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.1966 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.9239 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.457 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -0.2703 estimate D2E/DX2 ! ! D46 D(1,15,16,4) -11.7068 estimate D2E/DX2 ! ! D47 D(17,15,16,4) 107.4201 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851922 -0.654826 1.260671 2 6 0 -0.531059 -0.376997 0.895958 3 6 0 -0.722412 0.973503 0.381625 4 6 0 0.431691 1.838040 0.464254 5 1 0 -1.369282 -2.393455 0.910260 6 1 0 1.040196 -1.677349 1.553627 7 6 0 -1.515765 -1.388419 0.516913 8 6 0 -1.853629 1.221485 -0.501507 9 1 0 1.123449 1.826692 1.301180 10 6 0 -2.742494 0.246583 -0.809484 11 6 0 -2.566768 -1.090512 -0.283391 12 1 0 -1.962851 2.231885 -0.896264 13 1 0 -3.597766 0.432280 -1.454785 14 1 0 -3.305075 -1.843789 -0.557979 15 16 0 1.814971 -0.364226 0.016449 16 8 0 1.552252 1.242106 -0.236963 17 8 0 1.566957 -1.420587 -0.902192 18 1 0 0.413875 2.780131 -0.072161 19 1 0 1.467543 0.052441 1.797226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456997 0.000000 3 C 2.429548 1.457740 0.000000 4 C 2.650520 2.453497 1.444371 0.000000 5 H 2.842423 2.183787 3.469049 4.620387 0.000000 6 H 1.080196 2.142962 3.392255 3.730278 2.594670 7 C 2.587910 1.461607 2.495273 3.769005 1.089163 8 C 3.734410 2.501448 1.456389 2.556467 3.910942 9 H 2.496658 2.785291 2.231752 1.085865 4.916927 10 C 4.244751 2.861438 2.455175 3.772346 3.437009 11 C 3.776426 2.458471 2.846762 4.257481 2.134581 12 H 4.572572 3.473954 2.180645 2.782078 5.000962 13 H 5.324963 3.947862 3.454415 4.679252 4.306316 14 H 4.690602 3.458407 3.935751 5.344553 2.491014 15 S 1.600000 2.505505 2.891571 2.638933 3.880223 16 O 2.516291 2.871444 2.372529 1.450000 4.802997 17 O 2.403257 2.953658 3.552614 3.711422 3.585102 18 H 3.710425 3.434765 2.181966 1.084248 5.559748 19 H 1.080327 2.234080 2.765535 2.457268 3.849246 6 7 8 9 10 6 H 0.000000 7 C 2.773300 0.000000 8 C 4.582689 2.821866 0.000000 9 H 3.514109 4.232903 3.532556 0.000000 10 C 4.857422 2.436683 1.354756 4.679441 0.000000 11 C 4.090135 1.354194 2.429295 4.963733 1.447576 12 H 5.504759 3.911976 1.090262 3.810275 2.134666 13 H 5.917075 3.396655 2.138597 5.641773 1.087376 14 H 4.834042 2.136442 3.392018 6.044893 2.179313 15 S 2.165060 3.520403 4.030060 2.632273 4.671802 16 O 3.462893 4.111048 3.416201 1.700441 4.445637 17 O 2.524768 3.393828 4.340680 3.949224 4.621625 18 H 4.785874 4.631126 2.784832 1.816207 4.114022 19 H 1.798371 3.551818 4.204881 1.874147 4.955506 11 12 13 14 15 11 C 0.000000 12 H 3.432004 0.000000 13 H 2.180371 2.494689 0.000000 14 H 1.089918 4.304314 2.463822 0.000000 15 S 4.451632 4.673839 5.665392 5.360405 0.000000 16 O 4.733876 3.710834 5.353652 5.763629 1.647283 17 O 4.192797 5.079383 5.514784 4.902477 1.421728 18 H 4.889860 2.574597 4.849466 5.953759 3.443531 19 H 4.680916 4.875702 6.031352 5.649829 1.861581 16 17 18 19 16 O 0.000000 17 O 2.744573 0.000000 18 H 1.920568 4.434477 0.000000 19 H 2.358051 3.076777 3.470607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004580 -0.702078 1.075730 2 6 0 -0.404056 -0.396518 0.863083 3 6 0 -0.628141 0.977477 0.430731 4 6 0 0.539410 1.827769 0.436397 5 1 0 -1.262408 -2.404525 0.871268 6 1 0 1.207870 -1.738371 1.302872 7 6 0 -1.434277 -1.381490 0.539400 8 6 0 -1.837977 1.274664 -0.323620 9 1 0 1.310428 1.772706 1.199026 10 6 0 -2.765334 0.322153 -0.584572 11 6 0 -2.555463 -1.038856 -0.138381 12 1 0 -1.972843 2.302812 -0.660359 13 1 0 -3.677853 0.544037 -1.132719 14 1 0 -3.326880 -1.772742 -0.371293 15 16 0 1.843343 -0.363299 -0.244007 16 8 0 1.577346 1.255004 -0.398547 17 8 0 1.492138 -1.374779 -1.179354 18 1 0 0.480598 2.793353 -0.053279 19 1 0 1.679273 -0.025025 1.579214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8356769 0.9198115 0.7401376 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8575308054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.412285269373E-01 A.U. after 20 cycles NFock= 19 Conv=0.78D-08 -V/T= 1.0012 ********************************************************************** 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 -- -1.23138 -1.11915 -1.08022 -1.01570 -0.97498 Alpha occ. eigenvalues -- -0.94197 -0.87791 -0.80388 -0.78584 -0.70159 Alpha occ. eigenvalues -- -0.66115 -0.64392 -0.60572 -0.58955 -0.56582 Alpha occ. eigenvalues -- -0.54530 -0.54167 -0.53105 -0.51364 -0.48664 Alpha occ. eigenvalues -- -0.47595 -0.47414 -0.45205 -0.43380 -0.41418 Alpha occ. eigenvalues -- -0.39436 -0.36352 -0.34698 -0.30353 Alpha virt. eigenvalues -- -0.01197 0.00362 0.01101 0.05073 0.07068 Alpha virt. eigenvalues -- 0.08259 0.11877 0.12441 0.13342 0.14777 Alpha virt. eigenvalues -- 0.15781 0.16058 0.16711 0.17259 0.18821 Alpha virt. eigenvalues -- 0.19374 0.19748 0.20346 0.20934 0.21112 Alpha virt. eigenvalues -- 0.21955 0.22250 0.22442 0.25757 0.27078 Alpha virt. eigenvalues -- 0.28437 0.28764 0.31601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.683282 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.875991 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.064313 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842253 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773334 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.185504 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.092430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846305 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.177937 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.092832 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853364 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846920 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852284 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.755594 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.603675 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.697165 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839900 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.781686 Mulliken charges: 1 1 C -0.683282 2 C 0.124009 3 C -0.135232 4 C -0.064313 5 H 0.157747 6 H 0.226666 7 C -0.185504 8 C -0.092430 9 H 0.153695 10 C -0.177937 11 C -0.092832 12 H 0.146636 13 H 0.153080 14 H 0.147716 15 S 1.244406 16 O -0.603675 17 O -0.697165 18 H 0.160100 19 H 0.218314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.238302 2 C 0.124009 3 C -0.135232 4 C 0.249483 7 C -0.027757 8 C 0.054207 10 C -0.024858 11 C 0.054884 15 S 1.244406 16 O -0.603675 17 O -0.697165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0537 Y= 1.1800 Z= 3.4584 Tot= 3.6546 N-N= 3.508575308054D+02 E-N=-6.291870815869D+02 KE=-3.469430067610D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.067781967 -0.030306466 0.086305744 2 6 -0.048666950 0.035436303 -0.041270286 3 6 -0.036165441 -0.058489728 -0.006428092 4 6 0.021184723 0.020829508 -0.012522337 5 1 0.000981862 -0.000511327 -0.000719862 6 1 -0.005533446 -0.021494184 0.022368779 7 6 0.038160628 0.014084114 0.031669867 8 6 0.032811642 0.016570460 0.029535691 9 1 -0.022566899 0.026996117 0.050574196 10 6 -0.008961650 -0.032097408 0.005800014 11 6 -0.017715905 0.024456936 -0.015796133 12 1 0.000806232 0.000028119 -0.000376531 13 1 0.000300822 -0.000022074 -0.001050423 14 1 0.000695581 -0.000413195 -0.000504116 15 16 0.124627784 0.011989873 -0.123814325 16 8 0.012891087 -0.019271832 -0.047495084 17 8 -0.004651522 -0.021497274 -0.042606857 18 1 -0.012132779 0.016518022 0.002722496 19 1 -0.008283801 0.017194036 0.063607259 ------------------------------------------------------------------- Cartesian Forces: Max 0.124627784 RMS 0.036757846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.188837256 RMS 0.025498949 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01373 0.01503 0.01695 0.01784 0.01860 Eigenvalues --- 0.02029 0.02086 0.02104 0.02168 0.02376 Eigenvalues --- 0.03317 0.04875 0.05235 0.05915 0.06846 Eigenvalues --- 0.09022 0.09803 0.11216 0.11363 0.12711 Eigenvalues --- 0.15777 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17272 0.21809 0.21998 0.22296 0.22627 Eigenvalues --- 0.23305 0.33591 0.34782 0.34822 0.34910 Eigenvalues --- 0.34925 0.35118 0.35295 0.35486 0.35487 Eigenvalues --- 0.35955 0.35971 0.36601 0.37096 0.37780 Eigenvalues --- 0.38226 0.41839 0.48930 0.51547 0.53178 Eigenvalues --- 1.09757 RFO step: Lambda=-1.37213115D-01 EMin= 1.37296531D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.04756513 RMS(Int)= 0.00161492 Iteration 2 RMS(Cart)= 0.00134983 RMS(Int)= 0.00079790 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00079789 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75333 0.02476 0.00000 0.02877 0.02876 2.78209 R2 2.04127 0.02545 0.00000 0.03084 0.03084 2.07211 R3 3.02356 0.18884 0.00000 0.18059 0.18070 3.20426 R4 2.04152 0.03813 0.00000 0.04621 0.04621 2.08774 R5 2.75473 -0.02892 0.00000 -0.04181 -0.04196 2.71277 R6 2.76204 -0.03324 0.00000 -0.04086 -0.04089 2.72114 R7 2.72946 0.02830 0.00000 0.02894 0.02889 2.75835 R8 2.75218 -0.03074 0.00000 -0.03699 -0.03702 2.71516 R9 2.05199 0.02432 0.00000 0.02988 0.02988 2.08186 R10 2.74010 0.06693 0.00000 0.07442 0.07437 2.81447 R11 2.04893 0.01320 0.00000 0.01616 0.01616 2.06509 R12 2.05822 0.00034 0.00000 0.00043 0.00043 2.05865 R13 2.55906 0.01530 0.00000 0.01423 0.01425 2.57330 R14 2.56012 0.01523 0.00000 0.01451 0.01455 2.57467 R15 2.06030 0.00008 0.00000 0.00010 0.00010 2.06040 R16 2.73552 -0.02496 0.00000 -0.02666 -0.02660 2.70892 R17 2.05484 0.00038 0.00000 0.00047 0.00047 2.05532 R18 2.05965 -0.00006 0.00000 -0.00007 -0.00007 2.05957 R19 3.11291 0.02375 0.00000 0.02909 0.02916 3.14207 R20 2.68668 0.04431 0.00000 0.02161 0.02161 2.70829 A1 1.99746 -0.00095 0.00000 -0.01434 -0.01530 1.98216 A2 1.91988 -0.02316 0.00000 -0.02648 -0.02591 1.89397 A3 2.14169 -0.01718 0.00000 -0.04106 -0.04231 2.09938 A4 1.85242 0.01894 0.00000 0.04154 0.04134 1.89377 A5 1.96677 -0.00408 0.00000 -0.01494 -0.01961 1.94716 A6 1.49505 0.04252 0.00000 0.10330 0.10349 1.59854 A7 1.97097 0.01691 0.00000 0.02354 0.02326 1.99423 A8 2.18029 -0.02084 0.00000 -0.02885 -0.02875 2.15154 A9 2.05009 0.00549 0.00000 0.00967 0.00985 2.05994 A10 2.01468 0.01553 0.00000 0.01587 0.01541 2.03009 A11 2.06423 0.00524 0.00000 0.00632 0.00639 2.07062 A12 2.15724 -0.01984 0.00000 -0.01944 -0.01905 2.13819 A13 2.14942 -0.01541 0.00000 -0.02979 -0.03152 2.11790 A14 1.92179 -0.01894 0.00000 -0.03080 -0.03028 1.89151 A15 2.06991 -0.00114 0.00000 -0.01240 -0.01379 2.05611 A16 1.44660 0.04736 0.00000 0.11158 0.11193 1.55852 A17 1.98325 0.00151 0.00000 -0.00412 -0.00788 1.97537 A18 1.70172 0.01004 0.00000 0.03477 0.03486 1.73658 A19 2.04236 -0.00044 0.00000 0.00029 0.00035 2.04271 A20 2.12223 0.00025 0.00000 -0.00187 -0.00199 2.12024 A21 2.11859 0.00018 0.00000 0.00158 0.00164 2.12023 A22 2.12344 -0.00035 0.00000 -0.00177 -0.00186 2.12157 A23 2.04336 -0.00030 0.00000 -0.00010 -0.00005 2.04330 A24 2.11632 0.00067 0.00000 0.00188 0.00193 2.11824 A25 2.09720 -0.00528 0.00000 -0.00582 -0.00583 2.09137 A26 2.12713 0.00247 0.00000 0.00256 0.00256 2.12969 A27 2.05884 0.00282 0.00000 0.00326 0.00327 2.06211 A28 2.10853 -0.00525 0.00000 -0.00647 -0.00650 2.10204 A29 2.12067 0.00226 0.00000 0.00249 0.00251 2.12318 A30 2.05397 0.00300 0.00000 0.00397 0.00399 2.05795 A31 1.77291 -0.03292 0.00000 -0.03826 -0.03790 1.73501 A32 1.83643 0.02933 0.00000 0.04475 0.04428 1.88070 A33 2.21095 -0.00941 0.00000 -0.02568 -0.02539 2.18556 A34 2.03715 0.02480 0.00000 0.03190 0.03201 2.06916 D1 -3.04254 -0.01270 0.00000 -0.03495 -0.03433 -3.07687 D2 -0.33804 -0.00622 0.00000 -0.01990 -0.01938 -0.35743 D3 -0.95926 -0.00575 0.00000 -0.01032 -0.01014 -0.96940 D4 1.74524 0.00073 0.00000 0.00473 0.00480 1.75005 D5 0.75003 0.02435 0.00000 0.08394 0.08290 0.83294 D6 -2.82865 0.03083 0.00000 0.09898 0.09785 -2.73080 D7 1.06688 -0.00750 0.00000 -0.01099 -0.01118 1.05570 D8 -1.26215 0.00637 0.00000 0.01662 0.01697 -1.24518 D9 -3.04657 -0.01043 0.00000 -0.01785 -0.01962 -3.06619 D10 0.90758 0.00344 0.00000 0.00976 0.00853 0.91611 D11 -1.08520 -0.00201 0.00000 -0.00279 -0.00193 -1.08713 D12 2.86895 0.01187 0.00000 0.02482 0.02622 2.89517 D13 -0.11825 0.00075 0.00000 -0.00275 -0.00278 -0.12104 D14 2.71075 0.00004 0.00000 0.00244 0.00273 2.71347 D15 -2.85795 0.00225 0.00000 -0.00575 -0.00616 -2.86411 D16 -0.02895 0.00154 0.00000 -0.00056 -0.00065 -0.02960 D17 0.46139 -0.00765 0.00000 -0.01609 -0.01592 0.44547 D18 -2.68433 -0.00838 0.00000 -0.01580 -0.01558 -2.69991 D19 -3.13510 0.00124 0.00000 0.00207 0.00205 -3.13304 D20 0.00236 0.00052 0.00000 0.00237 0.00239 0.00476 D21 -0.65393 -0.02580 0.00000 -0.09216 -0.09140 -0.74533 D22 0.99855 0.01471 0.00000 0.01550 0.01522 1.01376 D23 2.93542 0.01323 0.00000 0.03051 0.03007 2.96548 D24 2.81886 -0.03054 0.00000 -0.10329 -0.10257 2.71629 D25 -1.81185 0.00997 0.00000 0.00437 0.00405 -1.80780 D26 0.12502 0.00849 0.00000 0.01938 0.01890 0.14392 D27 0.04101 -0.00285 0.00000 -0.00213 -0.00204 0.03897 D28 -3.11356 -0.00180 0.00000 -0.00128 -0.00124 -3.11480 D29 2.84265 0.00365 0.00000 0.01079 0.01081 2.85346 D30 -0.31191 0.00469 0.00000 0.01163 0.01161 -0.30031 D31 -0.77020 0.00384 0.00000 -0.00057 -0.00042 -0.77062 D32 1.37244 0.00254 0.00000 0.00454 0.00308 1.37552 D33 -2.93821 0.00754 0.00000 0.00765 0.00967 -2.92854 D34 0.01452 -0.00172 0.00000 -0.00199 -0.00194 0.01259 D35 -3.13201 -0.00072 0.00000 -0.00293 -0.00293 -3.13494 D36 -3.13138 -0.00249 0.00000 -0.00169 -0.00159 -3.13297 D37 0.00527 -0.00148 0.00000 -0.00262 -0.00258 0.00269 D38 -0.02490 0.00194 0.00000 0.00288 0.00283 -0.02207 D39 3.12298 0.00169 0.00000 0.00322 0.00318 3.12616 D40 3.13021 0.00086 0.00000 0.00201 0.00201 3.13222 D41 -0.00510 0.00061 0.00000 0.00235 0.00236 -0.00274 D42 -0.00343 0.00051 0.00000 -0.00064 -0.00067 -0.00411 D43 -3.14027 -0.00045 0.00000 0.00026 0.00028 -3.13998 D44 3.13211 0.00075 0.00000 -0.00097 -0.00101 3.13110 D45 -0.00472 -0.00021 0.00000 -0.00007 -0.00005 -0.00477 D46 -0.20432 0.00349 0.00000 0.00734 0.00719 -0.19713 D47 1.87483 0.00680 0.00000 0.01658 0.01713 1.89197 Item Value Threshold Converged? Maximum Force 0.188837 0.000450 NO RMS Force 0.025499 0.000300 NO Maximum Displacement 0.236769 0.001800 NO RMS Displacement 0.047833 0.001200 NO Predicted change in Energy=-6.669422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849613 -0.677891 1.273492 2 6 0 -0.536961 -0.364587 0.890513 3 6 0 -0.721433 0.963301 0.377239 4 6 0 0.433442 1.852719 0.453400 5 1 0 -1.352395 -2.369467 0.935374 6 1 0 0.989933 -1.714226 1.603133 7 6 0 -1.503383 -1.369494 0.530377 8 6 0 -1.834147 1.215618 -0.496031 9 1 0 1.067093 1.893401 1.353689 10 6 0 -2.732842 0.239657 -0.806083 11 6 0 -2.561548 -1.081530 -0.276892 12 1 0 -1.935309 2.226655 -0.891452 13 1 0 -3.585630 0.425955 -1.454909 14 1 0 -3.297980 -1.838463 -0.546257 15 16 0 1.853971 -0.397809 -0.063652 16 8 0 1.560629 1.223216 -0.289131 17 8 0 1.595537 -1.426495 -1.027485 18 1 0 0.378244 2.806447 -0.077225 19 1 0 1.428920 0.027979 1.895340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472216 0.000000 3 C 2.442327 1.435536 0.000000 4 C 2.692533 2.459511 1.459658 0.000000 5 H 2.797247 2.164830 3.437582 4.609595 0.000000 6 H 1.096514 2.158879 3.405986 3.788754 2.522250 7 C 2.562640 1.439967 2.465122 3.760301 1.089389 8 C 3.730838 2.470272 1.436801 2.539543 3.890224 9 H 2.581718 2.808208 2.239948 1.101675 4.919446 10 C 4.242700 2.839971 2.443292 3.770095 3.427220 11 C 3.768638 2.444543 2.827586 4.255949 2.142528 12 H 4.569372 3.441702 2.163131 2.749443 4.980103 13 H 5.322971 3.926874 3.442256 4.672284 4.302927 14 H 4.675569 3.443812 3.916799 5.343000 2.502499 15 S 1.695622 2.574508 2.946135 2.711110 3.894390 16 O 2.561550 2.883151 2.391529 1.489354 4.784610 17 O 2.532055 3.058417 3.612856 3.781101 3.665013 18 H 3.766595 3.439415 2.193859 1.092799 5.550726 19 H 1.104783 2.242427 2.793471 2.529791 3.795392 6 7 8 9 10 6 H 0.000000 7 C 2.736105 0.000000 8 C 4.578854 2.801022 0.000000 9 H 3.617063 4.234580 3.506857 0.000000 10 C 4.845723 2.426326 1.362455 4.673220 0.000000 11 C 4.067901 1.361734 2.419509 4.967499 1.433499 12 H 5.505501 3.891073 1.090315 3.763793 2.142781 13 H 5.904894 3.391276 2.147255 5.629338 1.087626 14 H 4.798074 2.144680 3.387143 6.049006 2.169210 15 S 2.292965 3.545260 4.048742 2.806719 4.690034 16 O 3.540469 4.096572 3.401083 1.841625 4.434920 17 O 2.714718 3.468932 4.361873 4.119581 4.643269 18 H 4.861507 4.620410 2.756957 1.831852 4.098598 19 H 1.820267 3.523416 4.216249 1.975880 4.966161 11 12 13 14 15 11 C 0.000000 12 H 3.422564 0.000000 13 H 2.170018 2.506704 0.000000 14 H 1.089880 4.301304 2.456823 0.000000 15 S 4.473227 4.683130 5.674808 5.371312 0.000000 16 O 4.722747 3.686633 5.336538 5.748571 1.662712 17 O 4.238366 5.082409 5.518945 4.934350 1.433163 18 H 4.878382 2.520249 4.824630 5.942206 3.527777 19 H 4.676905 4.890647 6.043862 5.638137 2.049296 16 17 18 19 16 O 0.000000 17 O 2.750882 0.000000 18 H 1.987350 4.505840 0.000000 19 H 2.493562 3.268970 3.565785 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975000 -0.689046 1.151197 2 6 0 -0.436546 -0.368650 0.882304 3 6 0 -0.659614 0.972676 0.422034 4 6 0 0.497321 1.862561 0.436453 5 1 0 -1.245415 -2.376086 0.931544 6 1 0 1.140129 -1.733882 1.439974 7 6 0 -1.426820 -1.365503 0.567425 8 6 0 -1.834842 1.246609 -0.357837 9 1 0 1.196733 1.879521 1.287466 10 6 0 -2.753834 0.277455 -0.627055 11 6 0 -2.542715 -1.057655 -0.149740 12 1 0 -1.965848 2.268109 -0.715835 13 1 0 -3.652994 0.479746 -1.204565 14 1 0 -3.296947 -1.808597 -0.384386 15 16 0 1.876048 -0.368873 -0.249066 16 8 0 1.565884 1.257096 -0.406021 17 8 0 1.546469 -1.370691 -1.219476 18 1 0 0.402028 2.830698 -0.061381 19 1 0 1.599027 0.000532 1.747534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7904158 0.9046229 0.7374276 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9397754853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.005652 0.005344 -0.004890 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208276125730E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031021957 -0.015402360 0.046161511 2 6 -0.018782585 0.021689381 -0.031091567 3 6 -0.018549834 -0.036399319 -0.005357941 4 6 0.034664080 0.002586848 -0.014880892 5 1 -0.000142828 -0.001333858 -0.001338243 6 1 -0.003421608 -0.006502505 0.011660157 7 6 0.025877319 0.005506020 0.026157674 8 6 0.020901529 0.016829828 0.020873496 9 1 -0.020318077 0.015475682 0.022815975 10 6 -0.008522104 -0.023356549 0.003742205 11 6 -0.015279426 0.016848899 -0.011819176 12 1 -0.000396431 0.000017520 -0.001357461 13 1 0.000557985 0.000825512 -0.001063785 14 1 0.000994403 -0.000994318 -0.000058867 15 16 0.070247857 0.009843498 -0.061506936 16 8 -0.008458730 -0.005861044 -0.016131019 17 8 -0.007664542 -0.009303096 -0.022676369 18 1 -0.006924958 0.007090946 0.002712174 19 1 -0.013760094 0.002438917 0.033159064 ------------------------------------------------------------------- Cartesian Forces: Max 0.070247857 RMS 0.020812589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096686803 RMS 0.013145394 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.21D-02 DEPred=-6.67D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0876D+00 Trust test= 9.30D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01372 0.01501 0.01683 0.01785 0.01849 Eigenvalues --- 0.02029 0.02084 0.02091 0.02170 0.02374 Eigenvalues --- 0.03370 0.05141 0.05980 0.06380 0.07032 Eigenvalues --- 0.09535 0.09929 0.10974 0.11499 0.12484 Eigenvalues --- 0.15820 0.15993 0.15999 0.16000 0.16001 Eigenvalues --- 0.17569 0.21998 0.22162 0.22353 0.22686 Eigenvalues --- 0.23584 0.33106 0.34781 0.34822 0.34907 Eigenvalues --- 0.35011 0.35117 0.35333 0.35367 0.35506 Eigenvalues --- 0.35964 0.36055 0.36420 0.37157 0.37797 Eigenvalues --- 0.39640 0.42050 0.48595 0.51496 0.54447 Eigenvalues --- 1.09174 RFO step: Lambda=-3.86204942D-02 EMin= 1.37244981D-02 Quartic linear search produced a step of 1.55624. Iteration 1 RMS(Cart)= 0.08166327 RMS(Int)= 0.03341917 Iteration 2 RMS(Cart)= 0.03815415 RMS(Int)= 0.00817580 Iteration 3 RMS(Cart)= 0.00201716 RMS(Int)= 0.00787085 Iteration 4 RMS(Cart)= 0.00002761 RMS(Int)= 0.00787081 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00787081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78209 0.00735 0.04476 -0.03580 0.00995 2.79204 R2 2.07211 0.00921 0.04799 -0.02839 0.01960 2.09172 R3 3.20426 0.09669 0.28121 -0.03530 0.24660 3.45086 R4 2.08774 0.01301 0.07192 -0.04746 0.02446 2.11220 R5 2.71277 -0.01796 -0.06530 -0.01866 -0.08245 2.63032 R6 2.72114 -0.01810 -0.06364 -0.00351 -0.06680 2.65434 R7 2.75835 0.01462 0.04496 -0.00466 0.04030 2.79865 R8 2.71516 -0.01711 -0.05761 -0.00414 -0.06163 2.65353 R9 2.08186 0.00753 0.04650 -0.03546 0.01104 2.09290 R10 2.81447 0.01710 0.11574 -0.12042 -0.00606 2.80841 R11 2.06509 0.00522 0.02515 -0.01209 0.01306 2.07815 R12 2.05865 0.00071 0.00066 0.00331 0.00397 2.06262 R13 2.57330 0.01402 0.02217 0.02440 0.04644 2.61975 R14 2.57467 0.01358 0.02264 0.02374 0.04603 2.62070 R15 2.06040 0.00055 0.00016 0.00319 0.00335 2.06375 R16 2.70892 -0.01462 -0.04140 -0.00047 -0.04234 2.66658 R17 2.05532 0.00034 0.00073 0.00083 0.00156 2.05688 R18 2.05957 0.00003 -0.00011 0.00041 0.00030 2.05987 R19 3.14207 0.00969 0.04537 -0.01984 0.02429 3.16636 R20 2.70829 0.02331 0.03363 -0.00581 0.02781 2.73610 A1 1.98216 -0.00044 -0.02381 -0.01257 -0.04437 1.93780 A2 1.89397 -0.01316 -0.04033 0.01780 -0.01715 1.87682 A3 2.09938 -0.01152 -0.06584 -0.07452 -0.15293 1.94645 A4 1.89377 0.01213 0.06434 0.04207 0.10050 1.99427 A5 1.94716 -0.00447 -0.03052 -0.04141 -0.11403 1.83313 A6 1.59854 0.02472 0.16106 0.11489 0.27692 1.87546 A7 1.99423 0.00875 0.03620 0.01196 0.04518 2.03941 A8 2.15154 -0.01101 -0.04474 0.01694 -0.03319 2.11835 A9 2.05994 0.00393 0.01533 0.01688 0.03164 2.09158 A10 2.03009 0.00752 0.02397 -0.00818 0.01237 2.04246 A11 2.07062 0.00479 0.00995 0.01187 0.02241 2.09303 A12 2.13819 -0.01163 -0.02964 0.01671 -0.01330 2.12489 A13 2.11790 -0.01114 -0.04905 -0.06388 -0.13409 1.98381 A14 1.89151 -0.00804 -0.04712 0.04472 0.00348 1.89499 A15 2.05611 -0.00164 -0.02147 -0.01862 -0.05456 2.00155 A16 1.55852 0.02708 0.17418 0.09764 0.27398 1.83250 A17 1.97537 0.00047 -0.01227 -0.01667 -0.06897 1.90640 A18 1.73658 0.00537 0.05425 0.04141 0.09376 1.83034 A19 2.04271 0.00174 0.00055 0.02687 0.02713 2.06983 A20 2.12024 -0.00107 -0.00309 -0.02002 -0.02255 2.09769 A21 2.12023 -0.00068 0.00255 -0.00687 -0.00459 2.11564 A22 2.12157 -0.00171 -0.00290 -0.01870 -0.02152 2.10006 A23 2.04330 0.00189 -0.00008 0.02516 0.02503 2.06833 A24 2.11824 -0.00017 0.00300 -0.00640 -0.00346 2.11478 A25 2.09137 -0.00290 -0.00908 0.00685 -0.00273 2.08863 A26 2.12969 0.00036 0.00399 -0.01584 -0.01162 2.11807 A27 2.06211 0.00254 0.00509 0.00895 0.01427 2.07638 A28 2.10204 -0.00298 -0.01011 0.00335 -0.00705 2.09499 A29 2.12318 0.00032 0.00390 -0.01395 -0.00992 2.11326 A30 2.05795 0.00266 0.00620 0.01055 0.01687 2.07482 A31 1.73501 -0.01583 -0.05898 0.01642 -0.04368 1.69133 A32 1.88070 0.01081 0.06890 -0.06987 -0.00823 1.87247 A33 2.18556 -0.00590 -0.03952 -0.05938 -0.10135 2.08421 A34 2.06916 0.01372 0.04982 0.00031 0.04949 2.11864 D1 -3.07687 -0.00679 -0.05343 -0.03448 -0.07791 3.12841 D2 -0.35743 -0.00110 -0.03017 0.08776 0.06709 -0.29034 D3 -0.96940 -0.00098 -0.01578 0.02334 0.00802 -0.96138 D4 1.75005 0.00472 0.00748 0.14559 0.15301 1.90306 D5 0.83294 0.01554 0.12902 0.14363 0.25761 1.09054 D6 -2.73080 0.02123 0.15228 0.26587 0.40260 -2.32820 D7 1.05570 -0.00541 -0.01739 -0.04664 -0.06280 0.99290 D8 -1.24518 0.00512 0.02641 0.04872 0.07792 -1.16726 D9 -3.06619 -0.00659 -0.03053 -0.02451 -0.06473 -3.13092 D10 0.91611 0.00394 0.01327 0.07085 0.07599 0.99211 D11 -1.08713 0.00006 -0.00300 -0.01814 -0.01747 -1.10460 D12 2.89517 0.01059 0.04080 0.07723 0.12325 3.01842 D13 -0.12104 0.00265 -0.00433 0.04600 0.04243 -0.07861 D14 2.71347 0.00282 0.00425 0.11759 0.12574 2.83922 D15 -2.86411 0.00124 -0.00958 -0.06949 -0.08341 -2.94752 D16 -0.02960 0.00141 -0.00101 0.00210 -0.00009 -0.02969 D17 0.44547 -0.00615 -0.02477 -0.11763 -0.14061 0.30486 D18 -2.69991 -0.00695 -0.02425 -0.12237 -0.14409 -2.84400 D19 -3.13304 0.00064 0.00320 0.00780 0.01103 -3.12201 D20 0.00476 -0.00017 0.00373 0.00306 0.00756 0.01231 D21 -0.74533 -0.01588 -0.14224 -0.16635 -0.29384 -1.03918 D22 1.01376 0.00757 0.02368 -0.04218 -0.02068 0.99309 D23 2.96548 0.00779 0.04679 0.03099 0.06784 3.03333 D24 2.71629 -0.01937 -0.15962 -0.23979 -0.38573 2.33056 D25 -1.80780 0.00407 0.00630 -0.11562 -0.11257 -1.92036 D26 0.14392 0.00429 0.02942 -0.04245 -0.02405 0.11988 D27 0.03897 -0.00193 -0.00318 -0.00836 -0.01066 0.02831 D28 -3.11480 -0.00100 -0.00193 -0.00245 -0.00424 -3.11903 D29 2.85346 0.00202 0.01682 0.06325 0.08183 2.93529 D30 -0.30031 0.00296 0.01806 0.06916 0.08826 -0.21205 D31 -0.77062 0.00145 -0.00066 -0.00071 -0.00248 -0.77310 D32 1.37552 -0.00162 0.00479 -0.02237 -0.02115 1.35436 D33 -2.92854 0.00397 0.01504 -0.01958 0.00826 -2.92029 D34 0.01259 -0.00088 -0.00301 -0.00319 -0.00590 0.00669 D35 -3.13494 -0.00041 -0.00456 -0.01200 -0.01676 3.13148 D36 -3.13297 -0.00172 -0.00247 -0.00807 -0.00939 3.14082 D37 0.00269 -0.00125 -0.00401 -0.01688 -0.02026 -0.01757 D38 -0.02207 0.00106 0.00441 0.00850 0.01278 -0.00929 D39 3.12616 0.00132 0.00495 0.01656 0.02107 -3.13595 D40 3.13222 0.00007 0.00313 0.00213 0.00599 3.13821 D41 -0.00274 0.00033 0.00368 0.01019 0.01428 0.01155 D42 -0.00411 0.00047 -0.00105 -0.00250 -0.00407 -0.00818 D43 -3.13998 0.00003 0.00044 0.00607 0.00665 -3.13334 D44 3.13110 0.00022 -0.00157 -0.01035 -0.01226 3.11884 D45 -0.00477 -0.00023 -0.00008 -0.00178 -0.00155 -0.00632 D46 -0.19713 0.00314 0.01119 0.03219 0.04320 -0.15393 D47 1.89197 -0.00002 0.02666 -0.08320 -0.05058 1.84139 Item Value Threshold Converged? Maximum Force 0.096687 0.000450 NO RMS Force 0.013145 0.000300 NO Maximum Displacement 0.468490 0.001800 NO RMS Displacement 0.112840 0.001200 NO Predicted change in Energy=-3.258947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864088 -0.725046 1.253018 2 6 0 -0.491710 -0.370689 0.784834 3 6 0 -0.668200 0.916967 0.286643 4 6 0 0.490701 1.835316 0.369655 5 1 0 -1.308639 -2.355245 0.945814 6 1 0 0.892304 -1.761664 1.640095 7 6 0 -1.458388 -1.357319 0.529797 8 6 0 -1.793167 1.216086 -0.498670 9 1 0 0.848235 2.007529 1.403630 10 6 0 -2.748056 0.243163 -0.753353 11 6 0 -2.579163 -1.055681 -0.228317 12 1 0 -1.897690 2.228183 -0.895396 13 1 0 -3.623754 0.455152 -1.364045 14 1 0 -3.333685 -1.812513 -0.442996 15 16 0 2.022028 -0.405879 -0.122488 16 8 0 1.640427 1.211636 -0.335887 17 8 0 1.714102 -1.353744 -1.172771 18 1 0 0.345316 2.804410 -0.129421 19 1 0 1.181006 -0.085677 2.113298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477482 0.000000 3 C 2.444994 1.391905 0.000000 4 C 2.734082 2.450299 1.480982 0.000000 5 H 2.733617 2.152150 3.398829 4.596780 0.000000 6 H 1.106888 2.140509 3.382612 3.835827 2.382963 7 C 2.513307 1.404617 2.419896 3.743997 1.091491 8 C 3.727923 2.420543 1.404186 2.520612 3.882744 9 H 2.736769 2.798979 2.176364 1.107516 4.888303 10 C 4.243882 2.798917 2.421034 3.779636 3.422107 11 C 3.762931 2.419329 2.794334 4.259050 2.163719 12 H 4.578719 3.399131 2.151314 2.731137 4.974420 13 H 5.327534 3.887081 3.416628 4.673255 4.312023 14 H 4.656215 3.415150 3.884230 5.347241 2.514788 15 S 1.826119 2.672704 3.025662 2.758645 4.004328 16 O 2.622606 2.881974 2.409176 1.486147 4.802331 17 O 2.646175 3.108733 3.600191 3.747785 3.824705 18 H 3.825876 3.408479 2.182376 1.099707 5.523924 19 H 1.117726 2.155000 2.785951 2.684591 3.565430 6 7 8 9 10 6 H 0.000000 7 C 2.630971 0.000000 8 C 4.544564 2.791457 0.000000 9 H 3.776861 4.172086 3.349945 0.000000 10 C 4.795847 2.423068 1.386815 4.549602 0.000000 11 C 4.005054 1.386311 2.419051 4.877865 1.411094 12 H 5.489232 3.883296 1.092089 3.588079 2.164164 13 H 5.859515 3.400073 2.163087 5.483483 1.088454 14 H 4.711776 2.161080 3.398338 5.957449 2.159881 15 S 2.494219 3.666607 4.162691 3.087291 4.855198 16 O 3.647562 4.117231 3.437453 2.070491 4.513424 17 O 2.958711 3.600478 4.399928 4.322699 4.757822 18 H 4.927415 4.583438 2.689280 1.799498 4.064262 19 H 1.765277 3.330308 4.166853 2.235146 4.874767 11 12 13 14 15 11 C 0.000000 12 H 3.419528 0.000000 13 H 2.159553 2.518446 0.000000 14 H 1.090039 4.312073 2.464706 0.000000 15 S 4.648053 4.785380 5.844458 5.546621 0.000000 16 O 4.791371 3.723531 5.416731 5.822262 1.675564 17 O 4.406014 5.094328 5.639273 5.120858 1.447882 18 H 4.843827 2.439227 4.774602 5.911798 3.621790 19 H 4.534638 4.887183 5.955681 5.468001 2.410100 16 17 18 19 16 O 0.000000 17 O 2.699441 0.000000 18 H 2.063217 4.500266 0.000000 19 H 2.809376 3.562364 3.752435 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894306 -0.756927 1.186677 2 6 0 -0.481260 -0.394309 0.787580 3 6 0 -0.688196 0.915080 0.363227 4 6 0 0.464400 1.840916 0.450743 5 1 0 -1.273110 -2.393534 0.876048 6 1 0 0.946595 -1.811603 1.518530 7 6 0 -1.447561 -1.377379 0.517792 8 6 0 -1.844426 1.241341 -0.363703 9 1 0 0.858660 1.964020 1.478360 10 6 0 -2.799061 0.272075 -0.632865 11 6 0 -2.598610 -1.049947 -0.182017 12 1 0 -1.973097 2.271169 -0.703640 13 1 0 -3.698878 0.505189 -1.199185 14 1 0 -3.353544 -1.803219 -0.407494 15 16 0 1.997079 -0.354870 -0.212235 16 8 0 1.592743 1.267062 -0.327824 17 8 0 1.658999 -1.251174 -1.297917 18 1 0 0.291477 2.832574 0.007949 19 1 0 1.237151 -0.158879 2.066510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8102735 0.8602134 0.7145919 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 346.8748526105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.015301 0.012335 -0.004664 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656588239396E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004750355 -0.003050792 0.024886254 2 6 0.005294550 -0.011081982 -0.010200510 3 6 -0.003263120 0.004990947 -0.011744917 4 6 0.020206108 -0.003522380 -0.005577420 5 1 -0.001278946 -0.000285713 -0.002654860 6 1 0.004949017 0.000425204 -0.003557387 7 6 -0.003717744 -0.006288947 0.008159710 8 6 -0.003858820 0.008431361 0.002779415 9 1 -0.001035997 0.001439189 -0.000589659 10 6 -0.002341402 -0.005327978 0.001877693 11 6 -0.004298886 0.004242491 -0.001904334 12 1 -0.001323570 -0.001603976 -0.001342526 13 1 0.000818354 0.001261494 -0.000172594 14 1 0.001153925 -0.000620994 0.000651440 15 16 0.009868557 0.002967685 0.003175038 16 8 -0.014575010 0.011957266 0.007656232 17 8 -0.004336159 0.000029317 -0.005813884 18 1 0.002682442 -0.000216587 -0.003347901 19 1 -0.000192942 -0.003745604 -0.002279789 ------------------------------------------------------------------- Cartesian Forces: Max 0.024886254 RMS 0.006627056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018860126 RMS 0.003897591 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.48D-02 DEPred=-3.26D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 8.4853D-01 2.9734D+00 Trust test= 1.38D+00 RLast= 9.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.01415 0.01563 0.01767 0.01783 Eigenvalues --- 0.01967 0.02018 0.02078 0.02168 0.02364 Eigenvalues --- 0.03214 0.05224 0.06464 0.06989 0.07682 Eigenvalues --- 0.09237 0.10108 0.10656 0.11692 0.11999 Eigenvalues --- 0.15357 0.15972 0.15998 0.16000 0.16001 Eigenvalues --- 0.18598 0.21996 0.22107 0.22388 0.23065 Eigenvalues --- 0.24056 0.33370 0.34776 0.34821 0.34895 Eigenvalues --- 0.35041 0.35121 0.35359 0.35369 0.35513 Eigenvalues --- 0.35899 0.35978 0.36385 0.36938 0.38044 Eigenvalues --- 0.39728 0.41903 0.46771 0.51463 0.54323 Eigenvalues --- 1.09029 RFO step: Lambda=-1.01386126D-02 EMin= 1.36076392D-02 Quartic linear search produced a step of 0.08150. Iteration 1 RMS(Cart)= 0.07203025 RMS(Int)= 0.00250972 Iteration 2 RMS(Cart)= 0.00304854 RMS(Int)= 0.00092680 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00092679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79204 0.00859 0.00081 0.02577 0.02712 2.81915 R2 2.09172 -0.00152 0.00160 -0.00291 -0.00131 2.09040 R3 3.45086 0.00785 0.02010 0.02217 0.04235 3.49321 R4 2.11220 -0.00395 0.00199 -0.00899 -0.00700 2.10520 R5 2.63032 0.01712 -0.00672 0.04918 0.04384 2.67416 R6 2.65434 0.00749 -0.00544 0.01980 0.01487 2.66921 R7 2.79865 0.01029 0.00328 0.02968 0.03290 2.83155 R8 2.65353 0.00481 -0.00502 0.01284 0.00816 2.66169 R9 2.09290 -0.00066 0.00090 -0.00030 0.00060 2.09350 R10 2.80841 -0.01886 -0.00049 -0.05171 -0.05266 2.75575 R11 2.07815 0.00097 0.00106 0.00345 0.00452 2.08266 R12 2.06262 -0.00093 0.00032 -0.00281 -0.00248 2.06014 R13 2.61975 0.00342 0.00379 0.00578 0.00921 2.62896 R14 2.62070 0.00301 0.00375 0.00549 0.00872 2.62942 R15 2.06375 -0.00087 0.00027 -0.00266 -0.00239 2.06136 R16 2.66658 -0.00119 -0.00345 -0.00322 -0.00754 2.65904 R17 2.05688 -0.00032 0.00013 -0.00094 -0.00081 2.05607 R18 2.05987 -0.00050 0.00002 -0.00147 -0.00144 2.05843 R19 3.16636 0.00393 0.00198 0.00658 0.00802 3.17438 R20 2.73610 0.00512 0.00227 0.00505 0.00732 2.74342 A1 1.93780 0.00419 -0.00362 0.03299 0.02789 1.96569 A2 1.87682 -0.00596 -0.00140 -0.02424 -0.02434 1.85248 A3 1.94645 0.00368 -0.01246 0.01870 0.00571 1.95216 A4 1.99427 0.00068 0.00819 -0.02623 -0.01845 1.97582 A5 1.83313 -0.00070 -0.00929 0.00079 -0.01104 1.82209 A6 1.87546 -0.00167 0.02257 -0.00111 0.02139 1.89685 A7 2.03941 -0.00097 0.00368 0.01038 0.01265 2.05205 A8 2.11835 0.00473 -0.00270 0.02217 0.01443 2.13278 A9 2.09158 -0.00313 0.00258 -0.00459 -0.00339 2.08819 A10 2.04246 -0.00040 0.00101 0.00832 0.00827 2.05073 A11 2.09303 -0.00081 0.00183 -0.00349 -0.00197 2.09106 A12 2.12489 0.00140 -0.00108 0.01433 0.00962 2.13451 A13 1.98381 -0.00002 -0.01093 -0.00303 -0.01540 1.96841 A14 1.89499 0.00174 0.00028 0.01680 0.01788 1.91287 A15 2.00155 0.00114 -0.00445 0.00999 0.00416 2.00571 A16 1.83250 -0.00039 0.02233 -0.00284 0.01947 1.85197 A17 1.90640 0.00003 -0.00562 -0.00272 -0.01104 1.89537 A18 1.83034 -0.00284 0.00764 -0.02037 -0.01285 1.81750 A19 2.06983 0.00266 0.00221 0.01703 0.01861 2.08845 A20 2.09769 -0.00060 -0.00184 -0.00617 -0.00676 2.09094 A21 2.11564 -0.00206 -0.00037 -0.01086 -0.01186 2.10378 A22 2.10006 -0.00080 -0.00175 -0.00507 -0.00593 2.09412 A23 2.06833 0.00261 0.00204 0.01562 0.01721 2.08554 A24 2.11478 -0.00181 -0.00028 -0.01057 -0.01130 2.10348 A25 2.08863 0.00272 -0.00022 0.01043 0.00988 2.09851 A26 2.11807 -0.00287 -0.00095 -0.01415 -0.01493 2.10314 A27 2.07638 0.00014 0.00116 0.00366 0.00498 2.08137 A28 2.09499 0.00263 -0.00057 0.00903 0.00830 2.10329 A29 2.11326 -0.00272 -0.00081 -0.01283 -0.01356 2.09969 A30 2.07482 0.00008 0.00137 0.00373 0.00517 2.07999 A31 1.69133 0.00494 -0.00356 0.03109 0.02708 1.71841 A32 1.87247 -0.00069 -0.00067 -0.00623 -0.00725 1.86522 A33 2.08421 -0.00471 -0.00826 -0.04505 -0.05294 2.03127 A34 2.11864 0.00220 0.00403 0.00627 0.00963 2.12827 D1 3.12841 0.00499 -0.00635 0.05221 0.04623 -3.10855 D2 -0.29034 0.00696 0.00547 0.16324 0.16999 -0.12034 D3 -0.96138 0.00446 0.00065 0.02410 0.02408 -0.93730 D4 1.90306 0.00644 0.01247 0.13513 0.14785 2.05091 D5 1.09054 0.00087 0.02100 0.01849 0.03826 1.12880 D6 -2.32820 0.00285 0.03281 0.12952 0.16202 -2.16618 D7 0.99290 -0.00060 -0.00512 -0.01314 -0.01732 0.97558 D8 -1.16726 0.00260 0.00635 0.02471 0.03156 -1.13570 D9 -3.13092 0.00079 -0.00528 -0.00665 -0.01173 3.14053 D10 0.99211 0.00399 0.00619 0.03120 0.03715 1.02925 D11 -1.10460 -0.00078 -0.00142 -0.02139 -0.02214 -1.12674 D12 3.01842 0.00242 0.01005 0.01646 0.02674 3.04516 D13 -0.07861 0.00332 0.00346 0.02671 0.02996 -0.04865 D14 2.83922 0.00446 0.01025 0.12120 0.13089 2.97010 D15 -2.94752 0.00007 -0.00680 -0.08696 -0.09341 -3.04093 D16 -0.02969 0.00121 -0.00001 0.00754 0.00751 -0.02218 D17 0.30486 -0.00298 -0.01146 -0.12443 -0.13562 0.16924 D18 -2.84400 -0.00349 -0.01174 -0.12385 -0.13527 -2.97926 D19 -3.12201 -0.00056 0.00090 -0.00765 -0.00680 -3.12881 D20 0.01231 -0.00107 0.00062 -0.00706 -0.00645 0.00587 D21 -1.03918 -0.00124 -0.02395 -0.04191 -0.06464 -1.10382 D22 0.99309 -0.00059 -0.00169 -0.03621 -0.03793 0.95516 D23 3.03333 -0.00228 0.00553 -0.04422 -0.03920 2.99412 D24 2.33056 -0.00209 -0.03144 -0.13579 -0.16666 2.16390 D25 -1.92036 -0.00144 -0.00917 -0.13008 -0.13996 -2.06032 D26 0.11988 -0.00313 -0.00196 -0.13810 -0.14123 -0.02135 D27 0.02831 -0.00052 -0.00087 -0.00340 -0.00419 0.02412 D28 -3.11903 -0.00014 -0.00035 -0.00716 -0.00751 -3.12654 D29 2.93529 0.00042 0.00667 0.09473 0.10147 3.03676 D30 -0.21205 0.00081 0.00719 0.09097 0.09815 -0.11389 D31 -0.77310 -0.00005 -0.00020 0.03565 0.03457 -0.73853 D32 1.35436 0.00062 -0.00172 0.03930 0.03730 1.39166 D33 -2.92029 -0.00070 0.00067 0.02652 0.02754 -2.89274 D34 0.00669 0.00024 -0.00048 0.00235 0.00195 0.00864 D35 3.13148 0.00023 -0.00137 -0.00217 -0.00350 3.12798 D36 3.14082 -0.00026 -0.00077 0.00306 0.00243 -3.13993 D37 -0.01757 -0.00027 -0.00165 -0.00145 -0.00301 -0.02059 D38 -0.00929 -0.00031 0.00104 -0.00142 -0.00041 -0.00970 D39 -3.13595 0.00024 0.00172 0.00278 0.00446 -3.13149 D40 3.13821 -0.00072 0.00049 0.00236 0.00284 3.14105 D41 0.01155 -0.00018 0.00116 0.00656 0.00771 0.01926 D42 -0.00818 0.00039 -0.00033 0.00173 0.00137 -0.00680 D43 -3.13334 0.00043 0.00054 0.00630 0.00694 -3.12640 D44 3.11884 -0.00017 -0.00100 -0.00252 -0.00361 3.11524 D45 -0.00632 -0.00013 -0.00013 0.00205 0.00196 -0.00436 D46 -0.15393 -0.00111 0.00352 -0.02003 -0.01615 -0.17008 D47 1.84139 -0.00045 -0.00412 -0.02411 -0.02779 1.81360 Item Value Threshold Converged? Maximum Force 0.018860 0.000450 NO RMS Force 0.003898 0.000300 NO Maximum Displacement 0.239029 0.001800 NO RMS Displacement 0.071688 0.001200 NO Predicted change in Energy=-6.242939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872338 -0.765762 1.271238 2 6 0 -0.464201 -0.414949 0.708959 3 6 0 -0.637521 0.893871 0.199576 4 6 0 0.515341 1.842902 0.323784 5 1 0 -1.345604 -2.387296 0.910339 6 1 0 0.927206 -1.815833 1.614752 7 6 0 -1.473561 -1.382316 0.507686 8 6 0 -1.801261 1.214296 -0.526322 9 1 0 0.779796 2.061066 1.377237 10 6 0 -2.789281 0.253086 -0.715953 11 6 0 -2.625623 -1.043655 -0.194782 12 1 0 -1.923083 2.220831 -0.928751 13 1 0 -3.687304 0.488682 -1.283271 14 1 0 -3.403543 -1.786719 -0.365707 15 16 0 2.105376 -0.365045 -0.046375 16 8 0 1.704184 1.249716 -0.277351 17 8 0 1.840591 -1.260898 -1.157646 18 1 0 0.390594 2.797746 -0.212248 19 1 0 1.111311 -0.164738 2.178272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491832 0.000000 3 C 2.486467 1.415105 0.000000 4 C 2.798257 2.491134 1.498392 0.000000 5 H 2.771080 2.169695 3.431125 4.658512 0.000000 6 H 1.106192 2.172315 3.434180 3.901611 2.447128 7 C 2.542911 1.412487 2.444365 3.793624 1.090178 8 C 3.781531 2.442966 1.408506 2.546462 3.904238 9 H 2.830328 2.850399 2.181288 1.107834 4.952094 10 C 4.288874 2.807605 2.424639 3.811705 3.420621 11 C 3.802916 2.425648 2.803940 4.297299 2.159887 12 H 4.644790 3.428960 2.164859 2.767235 4.995054 13 H 5.374894 3.895372 3.415288 4.698805 4.308913 14 H 4.690960 3.417074 3.893069 5.385833 2.494815 15 S 1.848529 2.678758 3.028010 2.745953 4.112671 16 O 2.674368 2.906167 2.416126 1.458280 4.892818 17 O 2.661231 3.084138 3.553325 3.685714 3.961965 18 H 3.889909 3.449739 2.202580 1.102098 5.582046 19 H 1.114024 2.168807 2.845049 2.797307 3.547372 6 7 8 9 10 6 H 0.000000 7 C 2.679033 0.000000 8 C 4.605476 2.814063 0.000000 9 H 3.886964 4.206022 3.316988 0.000000 10 C 4.850247 2.429599 1.391427 4.515369 0.000000 11 C 4.061191 1.391186 2.426486 4.869026 1.407104 12 H 5.557717 3.904880 1.090827 3.556496 2.160463 13 H 5.916336 3.407171 2.157927 5.431913 1.088026 14 H 4.762190 2.156661 3.405759 5.945051 2.158887 15 S 2.500442 3.761731 4.241047 3.109638 4.978765 16 O 3.685286 4.200231 3.514454 2.061661 4.623513 17 O 2.971264 3.711021 4.448397 4.311190 4.891110 18 H 4.991091 4.633173 2.722165 1.794614 4.103733 19 H 1.754298 3.309821 4.207093 2.388674 4.875012 11 12 13 14 15 11 C 0.000000 12 H 3.418939 0.000000 13 H 2.158710 2.497699 0.000000 14 H 1.089275 4.309204 2.469796 0.000000 15 S 4.781725 4.867631 5.984473 5.698362 0.000000 16 O 4.900367 3.811097 5.537075 5.942779 1.679809 17 O 4.573988 5.132258 5.799520 5.329596 1.451753 18 H 4.884079 2.489842 4.807091 5.952843 3.601560 19 H 4.513154 4.955006 5.952810 5.430153 2.444861 16 17 18 19 16 O 0.000000 17 O 2.663965 0.000000 18 H 2.031293 4.412352 0.000000 19 H 2.895214 3.586330 3.874317 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870956 -0.876023 1.149112 2 6 0 -0.486610 -0.471595 0.681123 3 6 0 -0.675792 0.880997 0.310681 4 6 0 0.485213 1.813209 0.478685 5 1 0 -1.366937 -2.454194 0.724738 6 1 0 0.935881 -1.954800 1.385091 7 6 0 -1.507564 -1.414470 0.428620 8 6 0 -1.867733 1.271286 -0.330288 9 1 0 0.794709 1.926653 1.536343 10 6 0 -2.866850 0.333393 -0.571515 11 6 0 -2.686775 -1.008338 -0.187755 12 1 0 -2.002214 2.312536 -0.626290 13 1 0 -3.786984 0.623663 -1.074401 14 1 0 -3.474285 -1.730984 -0.397828 15 16 0 2.049057 -0.347581 -0.173722 16 8 0 1.645205 1.282068 -0.227633 17 8 0 1.733978 -1.129735 -1.355478 18 1 0 0.341967 2.816166 0.044890 19 1 0 1.150417 -0.367170 2.099911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8460370 0.8275893 0.6880363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0686273827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 -0.025460 0.003582 0.002768 Ang= -2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723120048449E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009029421 0.003050700 0.007517193 2 6 0.001317672 -0.000506929 -0.007241930 3 6 -0.001343081 -0.005759538 -0.003672929 4 6 0.005393892 -0.007994506 -0.002574551 5 1 0.000176336 0.000804660 -0.001575064 6 1 0.002211525 0.001633121 -0.004615513 7 6 0.004767122 0.004862746 0.005447784 8 6 0.004627231 0.001806760 0.006579445 9 1 -0.001083100 0.000261090 -0.000244871 10 6 -0.000253651 -0.003813843 0.001252619 11 6 -0.000909595 0.003342080 -0.001611536 12 1 0.000095274 -0.001295112 -0.000438470 13 1 -0.000044168 0.000753562 0.000037117 14 1 0.000158359 -0.000390398 0.000563113 15 16 0.003224642 -0.000707253 0.006252994 16 8 -0.006563839 0.005744640 0.004139343 17 8 -0.002653499 0.000843290 -0.003011408 18 1 0.000260988 -0.000724218 -0.002775018 19 1 -0.000352688 -0.001910851 -0.004028318 ------------------------------------------------------------------- Cartesian Forces: Max 0.009029421 RMS 0.003625624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009715259 RMS 0.002141603 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.65D-03 DEPred=-6.24D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.4270D+00 1.5480D+00 Trust test= 1.07D+00 RLast= 5.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01097 0.01361 0.01503 0.01748 0.01772 Eigenvalues --- 0.01871 0.02008 0.02071 0.02165 0.02367 Eigenvalues --- 0.03104 0.05137 0.06208 0.06879 0.07653 Eigenvalues --- 0.08917 0.09925 0.10563 0.11736 0.12101 Eigenvalues --- 0.15472 0.15945 0.15996 0.15999 0.16024 Eigenvalues --- 0.18796 0.21999 0.22450 0.22559 0.23412 Eigenvalues --- 0.24428 0.31662 0.34775 0.34822 0.34897 Eigenvalues --- 0.35117 0.35275 0.35378 0.35514 0.35947 Eigenvalues --- 0.35966 0.36176 0.36620 0.36956 0.38856 Eigenvalues --- 0.41347 0.45488 0.51538 0.52982 0.54403 Eigenvalues --- 1.08866 RFO step: Lambda=-4.18275673D-03 EMin= 1.09726548D-02 Quartic linear search produced a step of 0.46296. Iteration 1 RMS(Cart)= 0.07129595 RMS(Int)= 0.00299579 Iteration 2 RMS(Cart)= 0.00360765 RMS(Int)= 0.00097813 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00097811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81915 -0.00604 0.01255 -0.02398 -0.01083 2.80833 R2 2.09040 -0.00287 -0.00061 -0.00900 -0.00960 2.08080 R3 3.49321 -0.00168 0.01961 0.00186 0.02151 3.51473 R4 2.10520 -0.00439 -0.00324 -0.01326 -0.01650 2.08870 R5 2.67416 -0.00723 0.02030 -0.03463 -0.01251 2.66165 R6 2.66921 -0.00731 0.00688 -0.03159 -0.02412 2.64510 R7 2.83155 -0.00290 0.01523 -0.01124 0.00408 2.83563 R8 2.66169 -0.00637 0.00378 -0.02626 -0.02199 2.63970 R9 2.09350 -0.00044 0.00028 -0.00003 0.00025 2.09375 R10 2.75575 -0.00972 -0.02438 -0.02738 -0.05235 2.70340 R11 2.08266 0.00069 0.00209 0.00310 0.00519 2.08785 R12 2.06014 -0.00130 -0.00115 -0.00481 -0.00596 2.05418 R13 2.62896 0.00014 0.00427 0.00024 0.00401 2.63297 R14 2.62942 0.00013 0.00404 0.00064 0.00408 2.63350 R15 2.06136 -0.00104 -0.00110 -0.00384 -0.00495 2.05642 R16 2.65904 -0.00371 -0.00349 -0.01240 -0.01697 2.64207 R17 2.05607 0.00018 -0.00037 0.00080 0.00043 2.05650 R18 2.05843 0.00006 -0.00067 0.00039 -0.00027 2.05816 R19 3.17438 -0.00035 0.00371 -0.00097 0.00197 3.17634 R20 2.74342 0.00227 0.00339 0.00294 0.00632 2.74974 A1 1.96569 0.00044 0.01291 0.00136 0.01310 1.97879 A2 1.85248 0.00140 -0.01127 0.00972 -0.00061 1.85187 A3 1.95216 0.00064 0.00264 0.00787 0.01059 1.96276 A4 1.97582 -0.00222 -0.00854 -0.03418 -0.04303 1.93279 A5 1.82209 0.00147 -0.00511 0.01787 0.01267 1.83476 A6 1.89685 -0.00189 0.00990 -0.00326 0.00653 1.90338 A7 2.05205 0.00014 0.00585 0.00713 0.01137 2.06342 A8 2.13278 -0.00070 0.00668 -0.00476 -0.00416 2.12863 A9 2.08819 0.00072 -0.00157 0.00537 0.00236 2.09055 A10 2.05073 -0.00009 0.00383 0.00582 0.00804 2.05878 A11 2.09106 0.00143 -0.00091 0.00534 0.00361 2.09468 A12 2.13451 -0.00126 0.00445 -0.00404 -0.00486 2.12966 A13 1.96841 -0.00140 -0.00713 -0.01064 -0.01814 1.95027 A14 1.91287 0.00353 0.00828 0.02644 0.03546 1.94833 A15 2.00571 -0.00094 0.00193 -0.01590 -0.01445 1.99126 A16 1.85197 -0.00044 0.00901 0.00740 0.01604 1.86801 A17 1.89537 0.00124 -0.00511 0.00621 0.00092 1.89629 A18 1.81750 -0.00198 -0.00595 -0.01152 -0.01734 1.80015 A19 2.08845 0.00003 0.00862 -0.00062 0.00724 2.09569 A20 2.09094 0.00040 -0.00313 0.00134 -0.00032 2.09062 A21 2.10378 -0.00043 -0.00549 -0.00066 -0.00691 2.09687 A22 2.09412 -0.00012 -0.00275 -0.00003 -0.00151 2.09261 A23 2.08554 0.00049 0.00797 0.00188 0.00921 2.09476 A24 2.10348 -0.00037 -0.00523 -0.00180 -0.00767 2.09581 A25 2.09851 -0.00135 0.00457 -0.00634 -0.00210 2.09641 A26 2.10314 -0.00003 -0.00691 -0.00148 -0.00823 2.09491 A27 2.08137 0.00137 0.00231 0.00791 0.01038 2.09175 A28 2.10329 -0.00107 0.00384 -0.00547 -0.00186 2.10143 A29 2.09969 -0.00011 -0.00628 -0.00153 -0.00770 2.09199 A30 2.07999 0.00118 0.00239 0.00718 0.00967 2.08966 A31 1.71841 -0.00076 0.01254 -0.00172 0.00995 1.72837 A32 1.86522 -0.00001 -0.00336 -0.00453 -0.00802 1.85720 A33 2.03127 -0.00260 -0.02451 -0.03395 -0.05788 1.97339 A34 2.12827 -0.00172 0.00446 -0.00386 -0.00054 2.12772 D1 -3.10855 0.00254 0.02140 0.05085 0.07218 -3.03637 D2 -0.12034 0.00381 0.07870 0.10932 0.18842 0.06808 D3 -0.93730 0.00102 0.01115 0.01561 0.02605 -0.91125 D4 2.05091 0.00229 0.06845 0.07408 0.14229 2.19319 D5 1.12880 -0.00005 0.01771 0.02191 0.03945 1.16825 D6 -2.16618 0.00122 0.07501 0.08039 0.15569 -2.01049 D7 0.97558 -0.00100 -0.00802 -0.00452 -0.01175 0.96384 D8 -1.13570 0.00222 0.01461 0.03532 0.05034 -1.08536 D9 3.14053 -0.00086 -0.00543 -0.01771 -0.02243 3.11811 D10 1.02925 0.00235 0.01720 0.02213 0.03965 1.06891 D11 -1.12674 -0.00153 -0.01025 -0.01756 -0.02751 -1.15426 D12 3.04516 0.00168 0.01238 0.02229 0.03457 3.07973 D13 -0.04865 0.00105 0.01387 0.00391 0.01744 -0.03121 D14 2.97010 0.00173 0.06059 0.06694 0.12741 3.09751 D15 -3.04093 -0.00006 -0.04325 -0.05208 -0.09556 -3.13649 D16 -0.02218 0.00062 0.00348 0.01096 0.01441 -0.00777 D17 0.16924 -0.00162 -0.06279 -0.07554 -0.13787 0.03137 D18 -2.97926 -0.00168 -0.06262 -0.06526 -0.12731 -3.10658 D19 -3.12881 -0.00038 -0.00315 -0.01576 -0.01912 3.13526 D20 0.00587 -0.00044 -0.00299 -0.00549 -0.00856 -0.00269 D21 -1.10382 -0.00083 -0.02992 -0.04414 -0.07398 -1.17780 D22 0.95516 0.00009 -0.01756 -0.02396 -0.04165 0.91350 D23 2.99412 -0.00055 -0.01815 -0.03017 -0.04841 2.94571 D24 2.16390 -0.00173 -0.07716 -0.10959 -0.18695 1.97694 D25 -2.06032 -0.00081 -0.06479 -0.08940 -0.15463 -2.21494 D26 -0.02135 -0.00145 -0.06538 -0.09561 -0.16138 -0.18273 D27 0.02412 -0.00038 -0.00194 -0.00851 -0.01025 0.01387 D28 -3.12654 -0.00006 -0.00348 -0.00258 -0.00592 -3.13246 D29 3.03676 0.00042 0.04698 0.05842 0.10529 -3.14114 D30 -0.11389 0.00075 0.04544 0.06435 0.10961 -0.00428 D31 -0.73853 0.00082 0.01601 0.04407 0.05905 -0.67948 D32 1.39166 0.00086 0.01727 0.05064 0.06798 1.45965 D33 -2.89274 0.00121 0.01275 0.05562 0.06787 -2.82487 D34 0.00864 -0.00001 0.00090 -0.00262 -0.00155 0.00709 D35 3.12798 0.00027 -0.00162 0.00681 0.00520 3.13319 D36 -3.13993 -0.00007 0.00113 0.00775 0.00907 -3.13086 D37 -0.02059 0.00020 -0.00140 0.01717 0.01583 -0.00476 D38 -0.00970 -0.00004 -0.00019 0.00052 0.00018 -0.00952 D39 -3.13149 0.00001 0.00206 -0.00500 -0.00303 -3.13452 D40 3.14105 -0.00037 0.00132 -0.00550 -0.00424 3.13682 D41 0.01926 -0.00033 0.00357 -0.01102 -0.00745 0.01181 D42 -0.00680 0.00026 0.00064 0.00523 0.00581 -0.00099 D43 -3.12640 0.00000 0.00321 -0.00399 -0.00072 -3.12711 D44 3.11524 0.00020 -0.00167 0.01057 0.00881 3.12404 D45 -0.00436 -0.00006 0.00091 0.00136 0.00228 -0.00208 D46 -0.17008 0.00042 -0.00748 -0.02504 -0.03226 -0.20234 D47 1.81360 -0.00105 -0.01287 -0.04432 -0.05689 1.75671 Item Value Threshold Converged? Maximum Force 0.009715 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.204844 0.001800 NO RMS Displacement 0.071579 0.001200 NO Predicted change in Energy=-2.923049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853659 -0.791500 1.269423 2 6 0 -0.442354 -0.447255 0.628842 3 6 0 -0.606119 0.853400 0.113768 4 6 0 0.525918 1.824042 0.281092 5 1 0 -1.348157 -2.392188 0.878957 6 1 0 0.934542 -1.853561 1.548577 7 6 0 -1.471742 -1.385278 0.488470 8 6 0 -1.788998 1.201156 -0.542819 9 1 0 0.679817 2.095791 1.344133 10 6 0 -2.812634 0.264458 -0.672613 11 6 0 -2.652871 -1.025254 -0.156993 12 1 0 -1.912207 2.203465 -0.948273 13 1 0 -3.732452 0.531022 -1.189497 14 1 0 -3.451582 -1.756419 -0.273871 15 16 0 2.173842 -0.330385 0.043140 16 8 0 1.760734 1.281322 -0.195596 17 8 0 1.948989 -1.156843 -1.133178 18 1 0 0.415206 2.751952 -0.308317 19 1 0 1.022167 -0.232939 2.208194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486102 0.000000 3 C 2.484389 1.408483 0.000000 4 C 2.815186 2.493446 1.500551 0.000000 5 H 2.750029 2.160047 3.416135 4.652548 0.000000 6 H 1.101110 2.172430 3.429279 3.911298 2.439103 7 C 2.523876 1.399725 2.429276 3.785946 1.087024 8 C 3.773398 2.429711 1.396869 2.534887 3.889461 9 H 2.893484 2.870191 2.170476 1.107966 4.946820 10 C 4.281151 2.796167 2.415358 3.806283 3.407320 11 C 3.792763 2.416196 2.791387 4.291283 2.154989 12 H 4.640906 3.416735 2.157886 2.756766 4.977645 13 H 5.369150 3.884344 3.402409 4.687030 4.302154 14 H 4.674177 3.403565 3.880474 5.380353 2.481454 15 S 1.859914 2.683503 3.022337 2.722835 4.165825 16 O 2.695488 2.919122 2.425040 1.430576 4.930979 17 O 2.665655 3.053973 3.482030 3.593183 4.055360 18 H 3.903531 3.442180 2.196762 1.104843 5.566080 19 H 1.105294 2.164510 2.866717 2.862019 3.470975 6 7 8 9 10 6 H 0.000000 7 C 2.670827 0.000000 8 C 4.595966 2.802472 0.000000 9 H 3.962835 4.180814 3.233575 0.000000 10 C 4.843657 2.422341 1.393586 4.429251 0.000000 11 C 4.057658 1.393307 2.419099 4.806361 1.398122 12 H 5.549568 3.890671 1.088208 3.461981 2.155576 13 H 5.913047 3.405671 2.155061 5.323148 1.088251 14 H 4.750667 2.153759 3.403493 5.875876 2.156662 15 S 2.474322 3.821177 4.288714 3.132255 5.072582 16 O 3.681335 4.245893 3.567575 2.050002 4.709274 17 O 2.950649 3.792535 4.458838 4.281063 4.990518 18 H 4.992846 4.616505 2.705268 1.797542 4.091368 19 H 1.751910 3.241129 4.186567 2.507346 4.822048 11 12 13 14 15 11 C 0.000000 12 H 3.405779 0.000000 13 H 2.157211 2.483656 0.000000 14 H 1.089129 4.301764 2.479848 0.000000 15 S 4.880579 4.909083 6.094730 5.812011 0.000000 16 O 4.980130 3.861006 5.632574 6.033427 1.680849 17 O 4.706099 5.121982 5.927127 5.501279 1.455100 18 H 4.868601 2.475325 4.786656 5.939583 3.566108 19 H 4.441595 4.950747 5.893585 5.338171 2.454243 16 17 18 19 16 O 0.000000 17 O 2.618998 0.000000 18 H 1.996473 4.279201 0.000000 19 H 2.935417 3.588505 3.951050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823622 -0.960694 1.091231 2 6 0 -0.495828 -0.521821 0.566882 3 6 0 -0.664377 0.838118 0.241337 4 6 0 0.488488 1.767597 0.483460 5 1 0 -1.417516 -2.475154 0.594869 6 1 0 0.901830 -2.051489 1.219661 7 6 0 -1.544420 -1.423499 0.350865 8 6 0 -1.871530 1.281713 -0.303868 9 1 0 0.696158 1.890929 1.564779 10 6 0 -2.913861 0.379861 -0.509516 11 6 0 -2.749121 -0.969278 -0.181754 12 1 0 -1.998830 2.330843 -0.563324 13 1 0 -3.852908 0.721847 -0.940245 14 1 0 -3.563157 -1.671127 -0.357696 15 16 0 2.091403 -0.347963 -0.123912 16 8 0 1.691392 1.284593 -0.121748 17 8 0 1.799348 -1.004833 -1.389037 18 1 0 0.363928 2.767943 0.031278 19 1 0 1.044282 -0.536441 2.087721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9166133 0.8084693 0.6732164 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1362860738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.021038 0.004275 0.002093 Ang= -2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752619211459E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001837468 0.002613090 -0.002190398 2 6 0.003035952 -0.000864849 0.003118039 3 6 0.002232533 0.001984894 0.001751546 4 6 -0.003218757 -0.000567613 -0.000952809 5 1 0.000102659 -0.000881940 -0.000006126 6 1 0.000636320 -0.000668976 -0.002110953 7 6 0.000431232 -0.001953046 0.001607079 8 6 0.000399672 0.003324582 0.000367288 9 1 -0.000526961 0.000304681 0.000623350 10 6 -0.002911712 -0.000616718 -0.001724560 11 6 -0.002739091 -0.001425469 -0.001412193 12 1 -0.000044535 0.000501857 -0.000691933 13 1 -0.000402808 0.000286689 0.000118593 14 1 -0.000375860 -0.000237989 0.000295856 15 16 -0.001412527 -0.003202909 0.004663777 16 8 0.004532422 -0.000051707 0.000856805 17 8 -0.000461104 0.000262331 -0.001128325 18 1 -0.000913853 0.000812747 -0.001818924 19 1 -0.000201052 0.000380345 -0.001366110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004663777 RMS 0.001734029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004131969 RMS 0.001221000 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.95D-03 DEPred=-2.92D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 2.4000D+00 1.6577D+00 Trust test= 1.01D+00 RLast= 5.53D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00916 0.01353 0.01496 0.01738 0.01768 Eigenvalues --- 0.01822 0.02003 0.02063 0.02165 0.02367 Eigenvalues --- 0.03006 0.05097 0.06287 0.06917 0.07596 Eigenvalues --- 0.08498 0.09978 0.10680 0.11821 0.12225 Eigenvalues --- 0.15537 0.15995 0.15997 0.16000 0.16040 Eigenvalues --- 0.19812 0.21999 0.22499 0.22629 0.23595 Eigenvalues --- 0.24631 0.33617 0.34786 0.34826 0.34913 Eigenvalues --- 0.35121 0.35279 0.35385 0.35694 0.35964 Eigenvalues --- 0.36068 0.36353 0.36621 0.37033 0.38722 Eigenvalues --- 0.41401 0.45599 0.51525 0.52161 0.58938 Eigenvalues --- 1.08801 RFO step: Lambda=-1.05232424D-03 EMin= 9.16407793D-03 Quartic linear search produced a step of 0.12367. Iteration 1 RMS(Cart)= 0.03397472 RMS(Int)= 0.00084111 Iteration 2 RMS(Cart)= 0.00095814 RMS(Int)= 0.00018450 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00018450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80833 -0.00077 -0.00134 -0.00386 -0.00510 2.80323 R2 2.08080 0.00016 -0.00119 -0.00064 -0.00183 2.07897 R3 3.51473 -0.00392 0.00266 -0.00984 -0.00704 3.50768 R4 2.08870 -0.00100 -0.00204 -0.00494 -0.00698 2.08172 R5 2.66165 0.00222 -0.00155 0.00823 0.00673 2.66837 R6 2.64510 0.00355 -0.00298 0.00908 0.00612 2.65121 R7 2.83563 -0.00083 0.00050 -0.00032 0.00011 2.83574 R8 2.63970 0.00299 -0.00272 0.00751 0.00479 2.64449 R9 2.09375 0.00060 0.00003 0.00175 0.00178 2.09554 R10 2.70340 0.00408 -0.00647 0.00731 0.00068 2.70408 R11 2.08785 0.00174 0.00064 0.00582 0.00646 2.09431 R12 2.05418 0.00083 -0.00074 0.00201 0.00127 2.05545 R13 2.63297 0.00404 0.00050 0.00807 0.00856 2.64153 R14 2.63350 0.00413 0.00050 0.00836 0.00885 2.64234 R15 2.05642 0.00073 -0.00061 0.00180 0.00118 2.05760 R16 2.64207 0.00262 -0.00210 0.00549 0.00337 2.64544 R17 2.05650 0.00035 0.00005 0.00114 0.00119 2.05769 R18 2.05816 0.00040 -0.00003 0.00124 0.00121 2.05937 R19 3.17634 0.00133 0.00024 0.00237 0.00256 3.17890 R20 2.74974 0.00083 0.00078 0.00118 0.00196 2.75170 A1 1.97879 -0.00071 0.00162 -0.00340 -0.00167 1.97711 A2 1.85187 0.00299 -0.00008 0.01831 0.01816 1.87003 A3 1.96276 -0.00085 0.00131 -0.00294 -0.00166 1.96110 A4 1.93279 -0.00187 -0.00532 -0.02115 -0.02640 1.90640 A5 1.83476 0.00142 0.00157 0.01333 0.01480 1.84955 A6 1.90338 -0.00117 0.00081 -0.00567 -0.00492 1.89846 A7 2.06342 -0.00056 0.00141 0.00428 0.00516 2.06858 A8 2.12863 0.00073 -0.00051 -0.00246 -0.00314 2.12548 A9 2.09055 -0.00019 0.00029 -0.00200 -0.00177 2.08878 A10 2.05878 -0.00032 0.00099 0.00857 0.00883 2.06761 A11 2.09468 0.00035 0.00045 -0.00086 -0.00041 2.09427 A12 2.12966 -0.00003 -0.00060 -0.00766 -0.00836 2.12129 A13 1.95027 -0.00107 -0.00224 -0.01028 -0.01259 1.93768 A14 1.94833 0.00139 0.00439 0.02096 0.02474 1.97306 A15 1.99126 -0.00080 -0.00179 -0.01181 -0.01351 1.97775 A16 1.86801 -0.00079 0.00198 0.00002 0.00215 1.87016 A17 1.89629 0.00066 0.00011 0.00166 0.00155 1.89783 A18 1.80015 0.00074 -0.00214 0.00086 -0.00086 1.79929 A19 2.09569 0.00003 0.00090 0.00025 0.00111 2.09680 A20 2.09062 0.00018 -0.00004 0.00244 0.00243 2.09305 A21 2.09687 -0.00021 -0.00085 -0.00272 -0.00361 2.09326 A22 2.09261 0.00004 -0.00019 0.00212 0.00195 2.09455 A23 2.09476 0.00013 0.00114 0.00075 0.00186 2.09661 A24 2.09581 -0.00017 -0.00095 -0.00283 -0.00380 2.09201 A25 2.09641 -0.00018 -0.00026 -0.00068 -0.00095 2.09546 A26 2.09491 -0.00001 -0.00102 -0.00117 -0.00220 2.09271 A27 2.09175 0.00019 0.00128 0.00195 0.00322 2.09497 A28 2.10143 -0.00021 -0.00023 -0.00101 -0.00124 2.10019 A29 2.09199 0.00001 -0.00095 -0.00091 -0.00188 2.09011 A30 2.08966 0.00020 0.00120 0.00201 0.00319 2.09286 A31 1.72837 0.00014 0.00123 0.00287 0.00357 1.73193 A32 1.85720 0.00037 -0.00099 0.00279 0.00184 1.85904 A33 1.97339 -0.00102 -0.00716 -0.01477 -0.02186 1.95154 A34 2.12772 -0.00094 -0.00007 0.00640 0.00526 2.13299 D1 -3.03637 0.00114 0.00893 0.04387 0.05284 -2.98353 D2 0.06808 0.00062 0.02330 0.03816 0.06149 0.12956 D3 -0.91125 0.00043 0.00322 0.02801 0.03130 -0.87995 D4 2.19319 -0.00009 0.01760 0.02230 0.03995 2.23314 D5 1.16825 0.00042 0.00488 0.03106 0.03594 1.20420 D6 -2.01049 -0.00011 0.01925 0.02535 0.04459 -1.96590 D7 0.96384 -0.00041 -0.00145 -0.00492 -0.00647 0.95737 D8 -1.08536 0.00052 0.00622 0.00913 0.01536 -1.07000 D9 3.11811 -0.00047 -0.00277 -0.00989 -0.01278 3.10533 D10 1.06891 0.00046 0.00490 0.00416 0.00905 1.07795 D11 -1.15426 -0.00048 -0.00340 -0.00893 -0.01235 -1.16661 D12 3.07973 0.00045 0.00428 0.00512 0.00948 3.08920 D13 -0.03121 -0.00041 0.00216 -0.00842 -0.00633 -0.03754 D14 3.09751 -0.00066 0.01576 -0.00438 0.01141 3.10892 D15 -3.13649 0.00008 -0.01182 -0.00283 -0.01476 3.13193 D16 -0.00777 -0.00017 0.00178 0.00122 0.00298 -0.00479 D17 0.03137 0.00034 -0.01705 -0.00300 -0.01997 0.01140 D18 -3.10658 0.00056 -0.01574 0.00492 -0.01073 -3.11730 D19 3.13526 -0.00020 -0.00236 -0.00866 -0.01108 3.12417 D20 -0.00269 0.00002 -0.00106 -0.00074 -0.00184 -0.00453 D21 -1.17780 -0.00110 -0.00915 -0.05086 -0.05989 -1.23769 D22 0.91350 -0.00189 -0.00515 -0.04348 -0.04887 0.86463 D23 2.94571 -0.00050 -0.00599 -0.03563 -0.04191 2.90381 D24 1.97694 -0.00085 -0.02312 -0.05505 -0.07799 1.89895 D25 -2.21494 -0.00163 -0.01912 -0.04767 -0.06697 -2.28191 D26 -0.18273 -0.00025 -0.01996 -0.03982 -0.06000 -0.24273 D27 0.01387 0.00020 -0.00127 -0.00096 -0.00217 0.01170 D28 -3.13246 0.00028 -0.00073 0.00821 0.00755 -3.12491 D29 -3.14114 -0.00006 0.01302 0.00338 0.01627 -3.12487 D30 -0.00428 0.00002 0.01356 0.01255 0.02599 0.02171 D31 -0.67948 0.00127 0.00730 0.06737 0.07472 -0.60476 D32 1.45965 0.00028 0.00841 0.06756 0.07599 1.53563 D33 -2.82487 0.00103 0.00839 0.06981 0.07819 -2.74668 D34 0.00709 0.00009 -0.00019 0.00004 -0.00010 0.00698 D35 3.13319 0.00014 0.00064 0.00670 0.00736 3.14054 D36 -3.13086 0.00031 0.00112 0.00796 0.00911 -3.12175 D37 -0.00476 0.00037 0.00196 0.01462 0.01657 0.01181 D38 -0.00952 -0.00008 0.00002 0.00026 0.00023 -0.00929 D39 -3.13452 -0.00022 -0.00037 -0.00623 -0.00662 -3.14114 D40 3.13682 -0.00016 -0.00052 -0.00893 -0.00949 3.12733 D41 0.01181 -0.00030 -0.00092 -0.01541 -0.01633 -0.00452 D42 -0.00099 -0.00006 0.00072 0.00020 0.00092 -0.00007 D43 -3.12711 -0.00011 -0.00009 -0.00642 -0.00651 -3.13362 D44 3.12404 0.00007 0.00109 0.00665 0.00772 3.13176 D45 -0.00208 0.00002 0.00028 0.00002 0.00030 -0.00178 D46 -0.20234 -0.00012 -0.00399 -0.04030 -0.04422 -0.24656 D47 1.75671 0.00002 -0.00704 -0.04072 -0.04778 1.70893 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.117511 0.001800 NO RMS Displacement 0.033961 0.001200 NO Predicted change in Energy=-5.967039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852622 -0.810154 1.263111 2 6 0 -0.437575 -0.456631 0.622092 3 6 0 -0.596838 0.845963 0.100798 4 6 0 0.529113 1.824391 0.264317 5 1 0 -1.357852 -2.398604 0.878143 6 1 0 0.943458 -1.881610 1.495579 7 6 0 -1.478649 -1.388293 0.493747 8 6 0 -1.786595 1.200327 -0.545140 9 1 0 0.628986 2.142791 1.321827 10 6 0 -2.823051 0.269067 -0.662049 11 6 0 -2.667751 -1.021825 -0.143187 12 1 0 -1.905757 2.199281 -0.961617 13 1 0 -3.747910 0.546504 -1.165369 14 1 0 -3.474267 -1.747993 -0.242238 15 16 0 2.200940 -0.324079 0.083621 16 8 0 1.795549 1.293441 -0.137941 17 8 0 1.992677 -1.104942 -1.127667 18 1 0 0.422033 2.726492 -0.370501 19 1 0 1.006623 -0.279142 2.215913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483405 0.000000 3 C 2.488901 1.412042 0.000000 4 C 2.836031 2.503108 1.500608 0.000000 5 H 2.749103 2.164193 3.422079 4.665952 0.000000 6 H 1.100141 2.168133 3.428933 3.927102 2.438143 7 C 2.522099 1.402961 2.433906 3.795403 1.087695 8 C 3.778528 2.434706 1.399404 2.531241 3.893823 9 H 2.961983 2.895544 2.162249 1.108910 4.976811 10 C 4.287369 2.804666 2.422968 3.809749 3.411080 11 C 3.796775 2.424619 2.799436 4.299644 2.157422 12 H 4.649168 3.423092 2.161820 2.751735 4.982516 13 H 5.376144 3.893535 3.409122 4.687209 4.308362 14 H 4.676278 3.411184 3.889200 5.389394 2.481483 15 S 1.856186 2.696161 3.032631 2.728292 4.195226 16 O 2.697623 2.937217 2.445556 1.430936 4.960601 17 O 2.665041 3.063999 3.467094 3.558178 4.113743 18 H 3.919433 3.443318 2.190116 1.108263 5.567199 19 H 1.101600 2.158118 2.882821 2.908882 3.445648 6 7 8 9 10 6 H 0.000000 7 C 2.667139 0.000000 8 C 4.595222 2.806256 0.000000 9 H 4.040407 4.194806 3.195128 0.000000 10 C 4.844313 2.426958 1.398268 4.400360 0.000000 11 C 4.057785 1.397837 2.424038 4.798910 1.399906 12 H 5.550631 3.895021 1.088835 3.412071 2.157984 13 H 5.914839 3.412573 2.158454 5.281241 1.088883 14 H 4.749122 2.157209 3.410656 5.866957 2.160753 15 S 2.449650 3.852288 4.315042 3.176419 5.113544 16 O 3.670885 4.279146 3.606416 2.052605 4.759779 17 O 2.930101 3.841793 4.465030 4.290390 5.029506 18 H 4.998874 4.614213 2.690300 1.802085 4.080993 19 H 1.758060 3.220659 4.196941 2.609168 4.821784 11 12 13 14 15 11 C 0.000000 12 H 3.409690 0.000000 13 H 2.161309 2.483287 0.000000 14 H 1.089770 4.307981 2.488326 0.000000 15 S 4.923662 4.932020 6.140579 5.860178 0.000000 16 O 5.028074 3.898545 5.687131 6.085405 1.682202 17 O 4.764000 5.113046 5.973528 5.575390 1.456139 18 H 4.862953 2.458856 4.772063 5.934527 3.560438 19 H 4.429216 4.972045 5.892397 5.317744 2.444397 16 17 18 19 16 O 0.000000 17 O 2.602049 0.000000 18 H 1.998565 4.209526 0.000000 19 H 2.938715 3.582426 4.008131 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811407 -0.997752 1.055929 2 6 0 -0.502248 -0.538272 0.542428 3 6 0 -0.662775 0.829151 0.228981 4 6 0 0.488107 1.759652 0.476897 5 1 0 -1.444953 -2.486315 0.555340 6 1 0 0.893562 -2.092832 1.121959 7 6 0 -1.565742 -1.428721 0.331764 8 6 0 -1.876361 1.289073 -0.294482 9 1 0 0.646496 1.915795 1.563273 10 6 0 -2.934668 0.397265 -0.494033 11 6 0 -2.777998 -0.958180 -0.181046 12 1 0 -1.997329 2.340198 -0.551509 13 1 0 -3.878073 0.756915 -0.901839 14 1 0 -3.601948 -1.652427 -0.344529 15 16 0 2.108196 -0.356455 -0.107043 16 8 0 1.722735 1.280449 -0.064987 17 8 0 1.825222 -0.945745 -1.408197 18 1 0 0.366508 2.747409 -0.010746 19 1 0 1.022626 -0.616387 2.067595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9332811 0.7977703 0.6648535 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 344.6072024495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008490 0.001468 0.001082 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760086112995E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003831651 0.001886059 -0.003649845 2 6 -0.001951690 0.000407154 0.000247261 3 6 0.000400335 -0.001161822 0.001425063 4 6 -0.003604093 0.000603126 -0.001441333 5 1 0.000017268 -0.000067547 0.000212691 6 1 -0.000252157 -0.001561011 -0.000374799 7 6 -0.000206641 0.001083868 -0.000910942 8 6 0.000008756 -0.000847482 0.000333010 9 1 0.000578696 0.000042521 0.000165758 10 6 0.000586019 -0.000296321 0.000326021 11 6 0.000519412 0.000544036 0.000029344 12 1 0.000016053 0.000090646 -0.000044683 13 1 0.000250114 -0.000125836 0.000234917 14 1 0.000190469 0.000271249 0.000039046 15 16 -0.002791197 -0.001153516 0.002031610 16 8 0.002542479 -0.000261119 0.002234996 17 8 0.000123623 -0.000351305 -0.000580145 18 1 -0.000054790 -0.000024190 -0.000921371 19 1 -0.000204309 0.000921490 0.000643400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831651 RMS 0.001251441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371827 RMS 0.000613619 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.47D-04 DEPred=-5.97D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.7879D+00 7.5437D-01 Trust test= 1.25D+00 RLast= 2.51D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.01354 0.01491 0.01607 0.01767 Eigenvalues --- 0.01781 0.02016 0.02060 0.02165 0.02363 Eigenvalues --- 0.02961 0.05061 0.06417 0.06914 0.07711 Eigenvalues --- 0.08204 0.10217 0.10806 0.11999 0.12299 Eigenvalues --- 0.15559 0.15962 0.15999 0.16000 0.16025 Eigenvalues --- 0.19538 0.21999 0.22048 0.22511 0.23732 Eigenvalues --- 0.24639 0.32258 0.34777 0.34840 0.34902 Eigenvalues --- 0.35131 0.35314 0.35373 0.35468 0.35922 Eigenvalues --- 0.36019 0.36210 0.37014 0.37099 0.40156 Eigenvalues --- 0.41384 0.45722 0.51528 0.51995 0.67365 Eigenvalues --- 1.08724 RFO step: Lambda=-4.46459266D-04 EMin= 6.21055490D-03 Quartic linear search produced a step of 0.56458. Iteration 1 RMS(Cart)= 0.03479871 RMS(Int)= 0.00100748 Iteration 2 RMS(Cart)= 0.00114497 RMS(Int)= 0.00037530 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00037530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80323 0.00042 -0.00288 0.00150 -0.00124 2.80199 R2 2.07897 0.00142 -0.00103 0.00542 0.00439 2.08335 R3 3.50768 -0.00337 -0.00398 -0.01286 -0.01655 3.49113 R4 2.08172 0.00097 -0.00394 0.00367 -0.00027 2.08145 R5 2.66837 -0.00152 0.00380 -0.00397 -0.00039 2.66798 R6 2.65121 -0.00094 0.00345 -0.00446 -0.00107 2.65014 R7 2.83574 -0.00074 0.00006 -0.00112 -0.00126 2.83447 R8 2.64449 -0.00081 0.00271 -0.00362 -0.00100 2.64349 R9 2.09554 0.00022 0.00101 0.00030 0.00131 2.09685 R10 2.70408 0.00171 0.00039 0.00389 0.00404 2.70812 R11 2.09431 0.00051 0.00365 0.00126 0.00491 2.09922 R12 2.05545 0.00014 0.00072 0.00003 0.00074 2.05619 R13 2.64153 -0.00104 0.00483 -0.00493 -0.00002 2.64151 R14 2.64234 -0.00099 0.00500 -0.00477 0.00029 2.64263 R15 2.05760 0.00010 0.00067 -0.00008 0.00059 2.05819 R16 2.64544 -0.00122 0.00190 -0.00670 -0.00466 2.64078 R17 2.05769 -0.00035 0.00067 -0.00177 -0.00109 2.05660 R18 2.05937 -0.00033 0.00068 -0.00169 -0.00101 2.05836 R19 3.17890 0.00012 0.00144 -0.00080 0.00066 3.17956 R20 2.75170 0.00065 0.00111 0.00057 0.00168 2.75338 A1 1.97711 -0.00061 -0.00095 -0.00619 -0.00681 1.97031 A2 1.87003 0.00133 0.01025 0.00770 0.01770 1.88773 A3 1.96110 -0.00072 -0.00094 -0.00404 -0.00502 1.95608 A4 1.90640 -0.00040 -0.01490 -0.00048 -0.01515 1.89125 A5 1.84955 0.00061 0.00835 0.00595 0.01420 1.86375 A6 1.89846 -0.00025 -0.00278 -0.00309 -0.00593 1.89253 A7 2.06858 -0.00035 0.00291 0.00234 0.00447 2.07304 A8 2.12548 0.00035 -0.00177 -0.00183 -0.00293 2.12255 A9 2.08878 -0.00001 -0.00100 -0.00071 -0.00163 2.08715 A10 2.06761 0.00039 0.00499 0.01029 0.01416 2.08177 A11 2.09427 0.00001 -0.00023 -0.00174 -0.00177 2.09250 A12 2.12129 -0.00040 -0.00472 -0.00855 -0.01247 2.10882 A13 1.93768 -0.00001 -0.00711 0.00262 -0.00419 1.93349 A14 1.97306 0.00030 0.01397 0.00913 0.02148 1.99455 A15 1.97775 0.00009 -0.00763 0.00012 -0.00715 1.97060 A16 1.87016 -0.00100 0.00122 -0.01483 -0.01323 1.85693 A17 1.89783 0.00031 0.00087 0.00474 0.00538 1.90321 A18 1.79929 0.00028 -0.00048 -0.00298 -0.00269 1.79660 A19 2.09680 -0.00010 0.00063 -0.00121 -0.00051 2.09629 A20 2.09305 0.00006 0.00137 0.00157 0.00278 2.09582 A21 2.09326 0.00004 -0.00204 -0.00027 -0.00223 2.09103 A22 2.09455 0.00000 0.00110 0.00165 0.00254 2.09710 A23 2.09661 -0.00002 0.00105 -0.00086 0.00028 2.09689 A24 2.09201 0.00003 -0.00215 -0.00076 -0.00281 2.08919 A25 2.09546 -0.00003 -0.00054 -0.00034 -0.00086 2.09461 A26 2.09271 0.00008 -0.00124 0.00066 -0.00060 2.09211 A27 2.09497 -0.00005 0.00182 -0.00033 0.00148 2.09645 A28 2.10019 -0.00003 -0.00070 -0.00054 -0.00120 2.09899 A29 2.09011 0.00008 -0.00106 0.00075 -0.00034 2.08977 A30 2.09286 -0.00005 0.00180 -0.00023 0.00155 2.09440 A31 1.73193 -0.00007 0.00201 0.00084 0.00185 1.73378 A32 1.85904 0.00046 0.00104 0.00602 0.00728 1.86632 A33 1.95154 -0.00009 -0.01234 0.00274 -0.00952 1.94201 A34 2.13299 -0.00036 0.00297 0.00572 0.00653 2.13952 D1 -2.98353 0.00007 0.02983 0.01905 0.04897 -2.93456 D2 0.12956 -0.00020 0.03471 0.01085 0.04560 0.17516 D3 -0.87995 0.00010 0.01767 0.01991 0.03786 -0.84210 D4 2.23314 -0.00017 0.02255 0.01171 0.03448 2.26762 D5 1.20420 0.00024 0.02029 0.01872 0.03904 1.24323 D6 -1.96590 -0.00004 0.02518 0.01052 0.03566 -1.93023 D7 0.95737 -0.00012 -0.00365 0.00375 -0.00026 0.95711 D8 -1.07000 -0.00014 0.00867 -0.00155 0.00701 -1.06299 D9 3.10533 -0.00028 -0.00722 0.00070 -0.00678 3.09855 D10 1.07795 -0.00030 0.00511 -0.00460 0.00049 1.07844 D11 -1.16661 0.00010 -0.00697 0.00583 -0.00125 -1.16785 D12 3.08920 0.00007 0.00535 0.00053 0.00602 3.09523 D13 -0.03754 -0.00035 -0.00358 -0.01088 -0.01448 -0.05202 D14 3.10892 -0.00044 0.00644 -0.01155 -0.00517 3.10375 D15 3.13193 -0.00009 -0.00833 -0.00284 -0.01115 3.12078 D16 -0.00479 -0.00018 0.00168 -0.00351 -0.00184 -0.00663 D17 0.01140 0.00033 -0.01127 0.01308 0.00185 0.01326 D18 -3.11730 0.00029 -0.00606 0.00407 -0.00195 -3.11925 D19 3.12417 0.00005 -0.00626 0.00483 -0.00145 3.12272 D20 -0.00453 0.00001 -0.00104 -0.00417 -0.00525 -0.00978 D21 -1.23769 -0.00003 -0.03381 -0.02174 -0.05545 -1.29314 D22 0.86463 -0.00113 -0.02759 -0.03264 -0.06066 0.80397 D23 2.90381 -0.00050 -0.02366 -0.03004 -0.05413 2.84967 D24 1.89895 0.00006 -0.04403 -0.02103 -0.06482 1.83413 D25 -2.28191 -0.00103 -0.03781 -0.03194 -0.07003 -2.35194 D26 -0.24273 -0.00040 -0.03388 -0.02933 -0.06350 -0.30624 D27 0.01170 0.00021 -0.00122 0.00848 0.00732 0.01902 D28 -3.12491 0.00008 0.00427 0.00182 0.00617 -3.11874 D29 -3.12487 0.00012 0.00918 0.00773 0.01670 -3.10817 D30 0.02171 -0.00001 0.01467 0.00106 0.01555 0.03726 D31 -0.60476 0.00114 0.04219 0.06105 0.10345 -0.50131 D32 1.53563 0.00061 0.04290 0.05976 0.10242 1.63806 D33 -2.74668 0.00068 0.04415 0.05784 0.10205 -2.64463 D34 0.00698 0.00011 -0.00006 0.00695 0.00693 0.01392 D35 3.14054 0.00006 0.00415 0.00462 0.00879 -3.13386 D36 -3.12175 0.00007 0.00514 -0.00204 0.00313 -3.11862 D37 0.01181 0.00002 0.00935 -0.00437 0.00499 0.01679 D38 -0.00929 -0.00009 0.00013 -0.00576 -0.00569 -0.01498 D39 -3.14114 -0.00013 -0.00374 -0.00530 -0.00905 3.13300 D40 3.12733 0.00004 -0.00536 0.00089 -0.00454 3.12279 D41 -0.00452 0.00000 -0.00922 0.00135 -0.00790 -0.01242 D42 -0.00007 -0.00007 0.00052 -0.00199 -0.00146 -0.00153 D43 -3.13362 -0.00002 -0.00367 0.00034 -0.00331 -3.13693 D44 3.13176 -0.00003 0.00436 -0.00244 0.00189 3.13366 D45 -0.00178 0.00002 0.00017 -0.00011 0.00005 -0.00174 D46 -0.24656 -0.00042 -0.02496 -0.04263 -0.06755 -0.31411 D47 1.70893 0.00003 -0.02697 -0.03449 -0.06165 1.64728 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.136976 0.001800 NO RMS Displacement 0.034762 0.001200 NO Predicted change in Energy=-3.210082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852954 -0.831304 1.251789 2 6 0 -0.436864 -0.464467 0.619063 3 6 0 -0.590387 0.837029 0.093877 4 6 0 0.525141 1.827449 0.250343 5 1 0 -1.369770 -2.398573 0.884593 6 1 0 0.946195 -1.913736 1.439063 7 6 0 -1.485445 -1.387865 0.498558 8 6 0 -1.780802 1.193665 -0.548444 9 1 0 0.581007 2.195605 1.295599 10 6 0 -2.827059 0.271522 -0.651306 11 6 0 -2.678400 -1.015549 -0.127670 12 1 0 -1.895560 2.189707 -0.973847 13 1 0 -3.754159 0.556525 -1.144930 14 1 0 -3.491847 -1.735043 -0.211750 15 16 0 2.217496 -0.317330 0.117398 16 8 0 1.822905 1.308042 -0.065456 17 8 0 2.032074 -1.049639 -1.128504 18 1 0 0.431342 2.696275 -0.435478 19 1 0 0.996937 -0.327327 2.220541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482749 0.000000 3 C 2.491451 1.411836 0.000000 4 C 2.859952 2.512824 1.499939 0.000000 5 H 2.744389 2.163698 3.420788 4.674636 0.000000 6 H 1.102463 2.164633 3.425977 3.948013 2.430268 7 C 2.518974 1.402394 2.432087 3.800304 1.088087 8 C 3.778626 2.432826 1.398876 2.521333 3.889308 9 H 3.039416 2.927412 2.159173 1.109603 5.008086 10 C 4.287248 2.805093 2.424417 3.804093 3.407650 11 C 3.795697 2.426064 2.800165 4.299792 2.156373 12 H 4.651268 3.421958 2.161769 2.736725 4.978209 13 H 5.375484 3.893398 3.409220 4.677013 4.305448 14 H 4.672900 3.411383 3.889400 5.388977 2.479002 15 S 1.847427 2.705355 3.036002 2.735291 4.217658 16 O 2.693091 2.952441 2.463984 1.433075 4.983449 17 O 2.665294 3.080921 3.454133 3.528414 4.176689 18 H 3.932994 3.443273 2.186537 1.110859 5.562740 19 H 1.101455 2.153909 2.897934 2.957589 3.417033 6 7 8 9 10 6 H 0.000000 7 C 2.659693 0.000000 8 C 4.587226 2.801383 0.000000 9 H 4.128029 4.212690 3.159513 0.000000 10 C 4.835540 2.423980 1.398421 4.371207 0.000000 11 C 4.049579 1.397828 2.421438 4.791757 1.397443 12 H 5.544001 3.890398 1.089145 3.359136 2.156655 13 H 5.905298 3.410098 2.157749 5.237980 1.088305 14 H 4.738495 2.156553 3.408572 5.857494 2.159040 15 S 2.431361 3.873384 4.325834 3.221970 5.136652 16 O 3.662246 4.304789 3.637728 2.045128 4.799975 17 O 2.918595 3.890330 4.461716 4.302729 5.058099 18 H 5.003117 4.607244 2.676599 1.808231 4.067332 19 H 1.769173 3.201903 4.206724 2.719136 4.819654 11 12 13 14 15 11 C 0.000000 12 H 3.406248 0.000000 13 H 2.159512 2.480111 0.000000 14 H 1.089237 4.304950 2.488155 0.000000 15 S 4.951502 4.938955 6.165855 5.891931 0.000000 16 O 5.066033 3.928038 5.730069 6.126039 1.682549 17 O 4.815745 5.093485 6.005042 5.641270 1.457028 18 H 4.852101 2.441500 4.753975 5.922672 3.546525 19 H 4.415410 4.990602 5.889016 5.295931 2.431681 16 17 18 19 16 O 0.000000 17 O 2.594703 0.000000 18 H 2.000139 4.132131 0.000000 19 H 2.929580 3.579014 4.064051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801401 -1.033066 1.018363 2 6 0 -0.510677 -0.551403 0.523396 3 6 0 -0.660790 0.819008 0.218896 4 6 0 0.484301 1.755366 0.467529 5 1 0 -1.473589 -2.489007 0.532232 6 1 0 0.878859 -2.132767 1.027490 7 6 0 -1.585484 -1.428290 0.317076 8 6 0 -1.874367 1.290637 -0.292621 9 1 0 0.603183 1.952384 1.553011 10 6 0 -2.945905 0.412159 -0.481475 11 6 0 -2.800391 -0.943693 -0.175966 12 1 0 -1.987742 2.343100 -0.548952 13 1 0 -3.890529 0.785578 -0.872180 14 1 0 -3.633767 -1.628554 -0.327246 15 16 0 2.116653 -0.366274 -0.094510 16 8 0 1.751303 1.273245 0.002806 17 8 0 1.849429 -0.889080 -1.428001 18 1 0 0.375295 2.723182 -0.066753 19 1 0 1.007455 -0.691152 2.044930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9499986 0.7904231 0.6594576 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 344.3627019052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007646 0.001441 0.001267 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764459375786E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003417840 0.000519094 -0.002862707 2 6 -0.001607644 0.000910834 -0.001038367 3 6 0.001213073 -0.001363544 0.001140816 4 6 -0.001427393 0.001130857 -0.001650701 5 1 0.000052405 0.000018127 0.000206865 6 1 -0.000707108 -0.000896094 0.000805519 7 6 -0.000161180 0.000216884 -0.000249877 8 6 -0.000749392 -0.000248805 -0.000073708 9 1 0.000429514 0.000161860 -0.000008886 10 6 0.000413383 0.001187370 -0.000154259 11 6 0.000601455 -0.000828812 0.000627104 12 1 0.000028895 0.000129930 0.000080046 13 1 -0.000015945 -0.000067773 -0.000109209 14 1 -0.000008444 -0.000018991 -0.000110716 15 16 -0.001744710 0.001005651 -0.000591711 16 8 0.000448390 -0.001045694 0.002594908 17 8 0.000020241 -0.000640418 -0.000034859 18 1 0.000115460 -0.000603075 0.000062551 19 1 -0.000318841 0.000432599 0.001367189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417840 RMS 0.000997972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001485585 RMS 0.000398310 Search for a local minimum. Step number 7 out of a maximum of 111 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 5 6 7 DE= -4.37D-04 DEPred=-3.21D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.7879D+00 8.3131D-01 Trust test= 1.36D+00 RLast= 2.77D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00370 0.01353 0.01473 0.01525 0.01767 Eigenvalues --- 0.01780 0.02018 0.02059 0.02166 0.02375 Eigenvalues --- 0.03053 0.05016 0.06220 0.06863 0.07717 Eigenvalues --- 0.08668 0.10494 0.10909 0.12051 0.12473 Eigenvalues --- 0.15714 0.15998 0.16000 0.16017 0.16070 Eigenvalues --- 0.19636 0.21999 0.22491 0.22857 0.24032 Eigenvalues --- 0.24645 0.31666 0.34769 0.34846 0.34894 Eigenvalues --- 0.35147 0.35305 0.35411 0.35515 0.35926 Eigenvalues --- 0.36107 0.36717 0.37093 0.37655 0.40252 Eigenvalues --- 0.42254 0.45792 0.51528 0.52056 0.68272 Eigenvalues --- 1.08664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.80837613D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62829 -0.62829 Iteration 1 RMS(Cart)= 0.02740673 RMS(Int)= 0.00081295 Iteration 2 RMS(Cart)= 0.00086675 RMS(Int)= 0.00041645 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00041645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80199 0.00089 -0.00078 0.00182 0.00123 2.80322 R2 2.08335 0.00096 0.00276 0.00215 0.00491 2.08826 R3 3.49113 -0.00149 -0.01040 -0.00566 -0.01577 3.47536 R4 2.08145 0.00136 -0.00017 0.00368 0.00351 2.08495 R5 2.66798 -0.00106 -0.00024 -0.00162 -0.00205 2.66594 R6 2.65014 -0.00038 -0.00067 0.00082 0.00008 2.65022 R7 2.83447 -0.00036 -0.00079 -0.00106 -0.00205 2.83242 R8 2.64349 0.00025 -0.00063 0.00324 0.00253 2.64602 R9 2.09685 0.00007 0.00082 0.00012 0.00094 2.09779 R10 2.70812 -0.00007 0.00254 -0.00030 0.00197 2.71009 R11 2.09922 -0.00052 0.00308 -0.00210 0.00098 2.10020 R12 2.05619 0.00006 0.00047 0.00043 0.00089 2.05708 R13 2.64151 -0.00056 -0.00001 0.00022 0.00030 2.64181 R14 2.64263 -0.00063 0.00018 0.00011 0.00036 2.64299 R15 2.05819 0.00008 0.00037 0.00055 0.00092 2.05911 R16 2.64078 0.00079 -0.00293 0.00558 0.00281 2.64359 R17 2.05660 0.00005 -0.00069 0.00082 0.00013 2.05673 R18 2.05836 0.00003 -0.00063 0.00073 0.00010 2.05846 R19 3.17956 -0.00089 0.00041 -0.00318 -0.00281 3.17675 R20 2.75338 0.00035 0.00106 0.00021 0.00126 2.75465 A1 1.97031 -0.00038 -0.00428 -0.00532 -0.00936 1.96095 A2 1.88773 -0.00008 0.01112 -0.00050 0.01046 1.89819 A3 1.95608 -0.00037 -0.00315 -0.00275 -0.00604 1.95005 A4 1.89125 0.00066 -0.00952 0.01011 0.00082 1.89206 A5 1.86375 -0.00022 0.00892 -0.00460 0.00425 1.86800 A6 1.89253 0.00047 -0.00372 0.00391 0.00013 1.89266 A7 2.07304 -0.00015 0.00281 0.00112 0.00317 2.07621 A8 2.12255 -0.00022 -0.00184 -0.00287 -0.00402 2.11854 A9 2.08715 0.00037 -0.00102 0.00174 0.00078 2.08793 A10 2.08177 0.00035 0.00890 0.00462 0.01240 2.09416 A11 2.09250 0.00001 -0.00111 -0.00056 -0.00146 2.09105 A12 2.10882 -0.00036 -0.00783 -0.00406 -0.01103 2.09779 A13 1.93349 0.00033 -0.00263 0.00177 -0.00041 1.93308 A14 1.99455 -0.00051 0.01350 0.00138 0.01298 2.00753 A15 1.97060 0.00025 -0.00449 -0.00011 -0.00417 1.96643 A16 1.85693 -0.00037 -0.00831 -0.00496 -0.01279 1.84414 A17 1.90321 0.00000 0.00338 0.00079 0.00402 1.90723 A18 1.79660 0.00027 -0.00169 0.00077 -0.00016 1.79644 A19 2.09629 -0.00007 -0.00032 -0.00088 -0.00112 2.09518 A20 2.09582 -0.00010 0.00174 -0.00013 0.00145 2.09727 A21 2.09103 0.00017 -0.00140 0.00098 -0.00034 2.09069 A22 2.09710 -0.00010 0.00160 0.00023 0.00161 2.09871 A23 2.09689 -0.00003 0.00017 -0.00076 -0.00048 2.09641 A24 2.08919 0.00013 -0.00177 0.00052 -0.00115 2.08805 A25 2.09461 -0.00010 -0.00054 -0.00053 -0.00105 2.09356 A26 2.09211 0.00010 -0.00037 0.00044 0.00005 2.09216 A27 2.09645 0.00000 0.00093 0.00010 0.00101 2.09746 A28 2.09899 -0.00009 -0.00075 -0.00062 -0.00132 2.09767 A29 2.08977 0.00009 -0.00021 0.00045 0.00021 2.08999 A30 2.09440 0.00000 0.00097 0.00017 0.00111 2.09552 A31 1.73378 -0.00015 0.00116 -0.00291 -0.00292 1.73087 A32 1.86632 -0.00004 0.00457 -0.00036 0.00450 1.87081 A33 1.94201 0.00052 -0.00598 0.00738 0.00149 1.94350 A34 2.13952 0.00056 0.00410 0.00574 0.00735 2.14687 D1 -2.93456 -0.00063 0.03077 -0.00387 0.02699 -2.90757 D2 0.17516 -0.00061 0.02865 -0.00426 0.02445 0.19961 D3 -0.84210 -0.00009 0.02379 0.00513 0.02920 -0.81290 D4 2.26762 -0.00008 0.02166 0.00473 0.02666 2.29428 D5 1.24323 0.00021 0.02453 0.00797 0.03248 1.27572 D6 -1.93023 0.00022 0.02241 0.00758 0.02994 -1.90029 D7 0.95711 0.00015 -0.00016 0.00843 0.00778 0.96490 D8 -1.06299 -0.00034 0.00441 0.00167 0.00589 -1.05710 D9 3.09855 0.00004 -0.00426 0.00776 0.00325 3.10179 D10 1.07844 -0.00045 0.00031 0.00099 0.00136 1.07980 D11 -1.16785 0.00037 -0.00078 0.00974 0.00876 -1.15909 D12 3.09523 -0.00012 0.00378 0.00297 0.00687 3.10210 D13 -0.05202 -0.00015 -0.00910 -0.00350 -0.01253 -0.06456 D14 3.10375 -0.00012 -0.00325 -0.00302 -0.00629 3.09746 D15 3.12078 -0.00015 -0.00701 -0.00303 -0.00995 3.11084 D16 -0.00663 -0.00012 -0.00116 -0.00255 -0.00370 -0.01033 D17 0.01326 0.00010 0.00116 0.00391 0.00509 0.01835 D18 -3.11925 0.00013 -0.00122 0.00754 0.00632 -3.11293 D19 3.12272 0.00011 -0.00091 0.00350 0.00258 3.12530 D20 -0.00978 0.00014 -0.00330 0.00714 0.00380 -0.00598 D21 -1.29314 0.00014 -0.03484 -0.01502 -0.04978 -1.34292 D22 0.80397 -0.00046 -0.03811 -0.01919 -0.05766 0.74631 D23 2.84967 -0.00029 -0.03401 -0.01729 -0.05170 2.79797 D24 1.83413 0.00011 -0.04073 -0.01548 -0.05597 1.77816 D25 -2.35194 -0.00048 -0.04400 -0.01965 -0.06385 -2.41579 D26 -0.30624 -0.00031 -0.03990 -0.01775 -0.05789 -0.36413 D27 0.01902 0.00002 0.00460 -0.00370 0.00094 0.01995 D28 -3.11874 -0.00001 0.00388 -0.00046 0.00349 -3.11525 D29 -3.10817 0.00005 0.01049 -0.00329 0.00700 -3.10117 D30 0.03726 0.00002 0.00977 -0.00004 0.00955 0.04681 D31 -0.50131 0.00060 0.06500 0.03715 0.10233 -0.39898 D32 1.63806 0.00043 0.06435 0.03670 0.10073 1.73879 D33 -2.64463 0.00040 0.06412 0.03599 0.10021 -2.54441 D34 0.01392 -0.00006 0.00436 -0.00551 -0.00112 0.01280 D35 -3.13386 -0.00010 0.00552 -0.00570 -0.00016 -3.13401 D36 -3.11862 -0.00003 0.00197 -0.00188 0.00010 -3.11852 D37 0.01679 -0.00007 0.00313 -0.00206 0.00107 0.01786 D38 -0.01498 0.00006 -0.00357 0.00539 0.00176 -0.01322 D39 3.13300 0.00006 -0.00568 0.00555 -0.00014 3.13286 D40 3.12279 0.00009 -0.00285 0.00215 -0.00077 3.12201 D41 -0.01242 0.00009 -0.00496 0.00232 -0.00267 -0.01509 D42 -0.00153 -0.00004 -0.00092 -0.00077 -0.00168 -0.00321 D43 -3.13693 0.00000 -0.00208 -0.00059 -0.00264 -3.13957 D44 3.13366 -0.00004 0.00119 -0.00094 0.00022 3.13388 D45 -0.00174 0.00000 0.00003 -0.00076 -0.00074 -0.00248 D46 -0.31411 -0.00054 -0.04244 -0.03018 -0.07264 -0.38675 D47 1.64728 -0.00049 -0.03874 -0.02951 -0.06850 1.57878 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.127091 0.001800 NO RMS Displacement 0.027387 0.001200 NO Predicted change in Energy=-1.680070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856418 -0.848262 1.240451 2 6 0 -0.435347 -0.469324 0.617375 3 6 0 -0.584448 0.831119 0.091218 4 6 0 0.522024 1.831098 0.240617 5 1 0 -1.376348 -2.397361 0.896086 6 1 0 0.942512 -1.938411 1.399566 7 6 0 -1.489634 -1.387423 0.506017 8 6 0 -1.777149 1.190799 -0.548075 9 1 0 0.543197 2.243429 1.271082 10 6 0 -2.828631 0.273726 -0.645418 11 6 0 -2.684103 -1.013310 -0.116599 12 1 0 -1.888514 2.185850 -0.977922 13 1 0 -3.756031 0.562454 -1.136457 14 1 0 -3.501167 -1.729627 -0.193068 15 16 0 2.225591 -0.312732 0.135559 16 8 0 1.839731 1.317970 0.001797 17 8 0 2.050086 -1.005659 -1.134847 18 1 0 0.444984 2.667136 -0.487575 19 1 0 0.992584 -0.366485 2.223631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483400 0.000000 3 C 2.493422 1.410753 0.000000 4 C 2.879315 2.520010 1.498853 0.000000 5 H 2.739259 2.163444 3.420235 4.681168 0.000000 6 H 1.105059 2.160679 3.422525 3.966002 2.416866 7 C 2.516754 1.402436 2.431738 3.804745 1.088560 8 C 3.780512 2.432018 1.400215 2.513607 3.888590 9 H 3.107668 2.957011 2.158306 1.110100 5.036091 10 C 4.288933 2.806167 2.426866 3.799653 3.408822 11 C 3.795275 2.427250 2.802438 4.300874 2.156699 12 H 4.654209 3.421493 2.163087 2.724221 4.977956 13 H 5.377220 3.894539 3.411496 4.669856 4.307508 14 H 4.671223 3.412394 3.891721 5.390076 2.479310 15 S 1.839080 2.708738 3.034252 2.740290 4.230609 16 O 2.682113 2.957928 2.474200 1.434115 4.994658 17 O 2.663017 3.087931 3.437697 3.503437 4.219239 18 H 3.938702 3.439954 2.183046 1.111377 5.557059 19 H 1.103310 2.151656 2.910064 2.997189 3.390970 6 7 8 9 10 6 H 0.000000 7 C 2.649029 0.000000 8 C 4.580591 2.800179 0.000000 9 H 4.202826 4.230936 3.130714 0.000000 10 C 4.826699 2.424485 1.398611 4.349935 0.000000 11 C 4.038180 1.397986 2.422154 4.790353 1.398928 12 H 5.538654 3.889660 1.089632 3.312786 2.156525 13 H 5.895934 3.411201 2.158005 5.206274 1.088372 14 H 4.725077 2.156870 3.409861 5.855407 2.161099 15 S 2.426280 3.885241 4.330115 3.264020 5.147720 16 O 3.655513 4.319498 3.660650 2.036801 4.827312 17 O 2.918903 3.920179 4.451568 4.314602 5.067371 18 H 5.001989 4.601024 2.668541 1.811643 4.058311 19 H 1.775540 3.186522 4.216505 2.814418 4.821099 11 12 13 14 15 11 C 0.000000 12 H 3.407267 0.000000 13 H 2.161521 2.479550 0.000000 14 H 1.089289 4.306694 2.491701 0.000000 15 S 4.965832 4.940508 6.177684 5.908583 0.000000 16 O 5.090576 3.951313 5.760120 6.152318 1.681063 17 O 4.842462 5.071778 6.014148 5.676926 1.457698 18 H 4.845049 2.432548 4.743339 5.915266 3.526822 19 H 4.406029 5.006504 5.890880 5.281325 2.425539 16 17 18 19 16 O 0.000000 17 O 2.595277 0.000000 18 H 2.001263 4.060140 0.000000 19 H 2.914034 3.578580 4.105285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797671 -1.058003 0.989459 2 6 0 -0.514867 -0.558853 0.511371 3 6 0 -0.656296 0.812521 0.212110 4 6 0 0.483669 1.754255 0.457421 5 1 0 -1.492110 -2.488932 0.528064 6 1 0 0.862225 -2.160899 0.964802 7 6 0 -1.598444 -1.426981 0.313783 8 6 0 -1.871353 1.293502 -0.290776 9 1 0 0.571608 1.992489 1.538085 10 6 0 -2.951347 0.424048 -0.474553 11 6 0 -2.813971 -0.934450 -0.170235 12 1 0 -1.978319 2.347223 -0.546763 13 1 0 -3.895556 0.805986 -0.858151 14 1 0 -3.653337 -1.613580 -0.314454 15 16 0 2.119569 -0.374609 -0.091175 16 8 0 1.772012 1.262871 0.063213 17 8 0 1.856953 -0.847655 -1.444742 18 1 0 0.390534 2.699162 -0.120190 19 1 0 0.999756 -0.745661 2.028159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9591583 0.7866112 0.6568405 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 344.2316714975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005335 0.000593 0.001212 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766933476644E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462687 -0.000790808 -0.000972998 2 6 -0.000872356 0.001187160 -0.001471043 3 6 0.000136977 -0.001159300 0.000607752 4 6 0.000259981 0.001231284 -0.001478137 5 1 -0.000047947 0.000200905 0.000117432 6 1 -0.000376706 0.000023851 0.001136864 7 6 -0.000866819 -0.000075288 -0.000635930 8 6 -0.001083192 -0.000853890 -0.000238481 9 1 0.000117298 0.000252335 -0.000073939 10 6 0.001075047 0.000459923 0.000528845 11 6 0.000900123 0.000266799 0.000535489 12 1 0.000020753 -0.000053996 0.000284093 13 1 0.000095030 -0.000216916 -0.000068840 14 1 0.000069065 0.000145261 -0.000181552 15 16 -0.000344881 0.002021766 -0.001904100 16 8 -0.000209226 -0.001488031 0.002255066 17 8 -0.000158133 -0.000602715 0.000225029 18 1 0.000021133 -0.000455502 0.000398461 19 1 -0.000198835 -0.000092839 0.000935991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255066 RMS 0.000818274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368324 RMS 0.000391305 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.47D-04 DEPred=-1.68D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.7879D+00 7.7455D-01 Trust test= 1.47D+00 RLast= 2.58D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.01355 0.01434 0.01499 0.01767 Eigenvalues --- 0.01778 0.02022 0.02059 0.02166 0.02378 Eigenvalues --- 0.03117 0.04977 0.06075 0.06857 0.07681 Eigenvalues --- 0.08718 0.10407 0.10970 0.12193 0.12600 Eigenvalues --- 0.15762 0.16000 0.16000 0.16020 0.16306 Eigenvalues --- 0.20297 0.21999 0.22505 0.23480 0.24450 Eigenvalues --- 0.24670 0.32295 0.34786 0.34848 0.34909 Eigenvalues --- 0.35149 0.35308 0.35399 0.35766 0.36032 Eigenvalues --- 0.36160 0.36757 0.37110 0.37928 0.40270 Eigenvalues --- 0.43135 0.45672 0.51526 0.53200 0.68253 Eigenvalues --- 1.08651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.85193537D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69429 -0.49278 -0.20151 Iteration 1 RMS(Cart)= 0.03153708 RMS(Int)= 0.00121831 Iteration 2 RMS(Cart)= 0.00123806 RMS(Int)= 0.00068355 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00068355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80322 0.00097 0.00060 0.00241 0.00337 2.80659 R2 2.08826 0.00011 0.00429 -0.00055 0.00374 2.09200 R3 3.47536 0.00021 -0.01429 -0.00031 -0.01416 3.46119 R4 2.08495 0.00077 0.00238 0.00121 0.00359 2.08854 R5 2.66594 -0.00082 -0.00150 -0.00124 -0.00295 2.66299 R6 2.65022 -0.00009 -0.00016 0.00128 0.00103 2.65125 R7 2.83242 0.00036 -0.00168 0.00169 -0.00029 2.83213 R8 2.64602 -0.00012 0.00156 0.00041 0.00182 2.64785 R9 2.09779 0.00003 0.00092 0.00023 0.00115 2.09894 R10 2.71009 -0.00047 0.00218 -0.00111 0.00060 2.71069 R11 2.10020 -0.00061 0.00167 -0.00133 0.00034 2.10054 R12 2.05708 -0.00015 0.00077 -0.00041 0.00036 2.05744 R13 2.64181 -0.00125 0.00020 -0.00191 -0.00156 2.64025 R14 2.64299 -0.00137 0.00031 -0.00221 -0.00181 2.64118 R15 2.05911 -0.00016 0.00076 -0.00052 0.00024 2.05934 R16 2.64359 -0.00067 0.00101 -0.00273 -0.00148 2.64211 R17 2.05673 -0.00011 -0.00013 -0.00030 -0.00043 2.05629 R18 2.05846 -0.00013 -0.00013 -0.00040 -0.00054 2.05792 R19 3.17675 -0.00122 -0.00182 -0.00360 -0.00556 3.17119 R20 2.75465 0.00011 0.00122 0.00030 0.00152 2.75617 A1 1.96095 0.00016 -0.00787 0.00065 -0.00688 1.95407 A2 1.89819 -0.00078 0.01083 -0.00362 0.00704 1.90523 A3 1.95005 -0.00004 -0.00520 -0.00058 -0.00608 1.94396 A4 1.89206 0.00076 -0.00249 0.00717 0.00497 1.89703 A5 1.86800 -0.00061 0.00581 -0.00685 -0.00114 1.86686 A6 1.89266 0.00057 -0.00110 0.00367 0.00247 1.89513 A7 2.07621 0.00016 0.00310 0.00242 0.00438 2.08059 A8 2.11854 -0.00022 -0.00338 -0.00261 -0.00494 2.11360 A9 2.08793 0.00007 0.00021 0.00027 0.00057 2.08850 A10 2.09416 0.00025 0.01146 0.00344 0.01314 2.10731 A11 2.09105 -0.00021 -0.00137 -0.00124 -0.00226 2.08878 A12 2.09779 -0.00004 -0.01017 -0.00219 -0.01099 2.08680 A13 1.93308 0.00026 -0.00113 -0.00151 -0.00187 1.93121 A14 2.00753 -0.00077 0.01334 0.00097 0.01111 2.01864 A15 1.96643 0.00026 -0.00434 -0.00005 -0.00370 1.96273 A16 1.84414 0.00010 -0.01154 -0.00135 -0.01200 1.83214 A17 1.90723 -0.00017 0.00387 -0.00159 0.00205 1.90928 A18 1.79644 0.00031 -0.00065 0.00364 0.00416 1.80061 A19 2.09518 0.00005 -0.00088 0.00037 -0.00039 2.09479 A20 2.09727 -0.00017 0.00156 -0.00043 0.00089 2.09816 A21 2.09069 0.00012 -0.00069 0.00009 -0.00048 2.09022 A22 2.09871 -0.00001 0.00163 0.00046 0.00176 2.10046 A23 2.09641 -0.00009 -0.00028 -0.00064 -0.00075 2.09566 A24 2.08805 0.00010 -0.00136 0.00021 -0.00099 2.08706 A25 2.09356 0.00020 -0.00090 0.00074 -0.00011 2.09344 A26 2.09216 0.00005 -0.00009 0.00070 0.00059 2.09275 A27 2.09746 -0.00025 0.00100 -0.00145 -0.00047 2.09698 A28 2.09767 0.00012 -0.00116 0.00020 -0.00086 2.09680 A29 2.08999 0.00009 0.00008 0.00097 0.00101 2.09099 A30 2.09552 -0.00021 0.00108 -0.00119 -0.00015 2.09537 A31 1.73087 -0.00007 -0.00165 -0.00277 -0.00639 1.72448 A32 1.87081 -0.00036 0.00459 -0.00287 0.00220 1.87301 A33 1.94350 0.00063 -0.00089 0.00588 0.00512 1.94862 A34 2.14687 0.00083 0.00642 0.00497 0.00721 2.15408 D1 -2.90757 -0.00065 0.02860 -0.00602 0.02266 -2.88491 D2 0.19961 -0.00050 0.02616 -0.00321 0.02304 0.22265 D3 -0.81290 -0.00012 0.02790 0.00093 0.02925 -0.78365 D4 2.29428 0.00003 0.02546 0.00374 0.02963 2.32391 D5 1.27572 0.00005 0.03042 0.00277 0.03313 1.30885 D6 -1.90029 0.00020 0.02798 0.00558 0.03351 -1.86678 D7 0.96490 0.00015 0.00535 0.00851 0.01298 0.97787 D8 -1.05710 -0.00039 0.00551 0.00417 0.00935 -1.04775 D9 3.10179 0.00034 0.00089 0.01150 0.01198 3.11377 D10 1.07980 -0.00021 0.00104 0.00716 0.00835 1.08815 D11 -1.15909 0.00033 0.00583 0.00917 0.01462 -1.14447 D12 3.10210 -0.00022 0.00599 0.00483 0.01099 3.11309 D13 -0.06456 0.00007 -0.01162 0.00338 -0.00803 -0.07259 D14 3.09746 0.00011 -0.00541 0.00300 -0.00236 3.09511 D15 3.11084 -0.00007 -0.00915 0.00068 -0.00829 3.10255 D16 -0.01033 -0.00003 -0.00294 0.00030 -0.00262 -0.01295 D17 0.01835 -0.00003 0.00391 0.00042 0.00433 0.02268 D18 -3.11293 -0.00010 0.00399 -0.00306 0.00089 -3.11205 D19 3.12530 0.00012 0.00150 0.00329 0.00478 3.13008 D20 -0.00598 0.00006 0.00158 -0.00019 0.00134 -0.00465 D21 -1.34292 0.00007 -0.04574 -0.01956 -0.06511 -1.40803 D22 0.74631 -0.00014 -0.05226 -0.02178 -0.07445 0.67186 D23 2.79797 -0.00008 -0.04681 -0.01634 -0.06375 2.73422 D24 1.77816 0.00003 -0.05192 -0.01917 -0.07067 1.70749 D25 -2.41579 -0.00019 -0.05844 -0.02139 -0.08002 -2.49580 D26 -0.36413 -0.00013 -0.05299 -0.01595 -0.06931 -0.43344 D27 0.01995 -0.00002 0.00213 -0.00033 0.00184 0.02179 D28 -3.11525 -0.00009 0.00367 -0.00421 -0.00045 -3.11570 D29 -3.10117 0.00002 0.00823 -0.00077 0.00716 -3.09401 D30 0.04681 -0.00005 0.00977 -0.00465 0.00487 0.05168 D31 -0.39898 0.00036 0.09189 0.03573 0.12781 -0.27117 D32 1.73879 0.00028 0.09058 0.03343 0.12356 1.86235 D33 -2.54441 0.00025 0.09014 0.03266 0.12296 -2.42146 D34 0.01280 -0.00003 0.00062 0.00012 0.00078 0.01358 D35 -3.13401 -0.00008 0.00166 -0.00180 -0.00011 -3.13413 D36 -3.11852 -0.00010 0.00070 -0.00335 -0.00266 -3.12117 D37 0.01786 -0.00014 0.00174 -0.00528 -0.00355 0.01431 D38 -0.01322 0.00003 0.00008 0.00024 0.00026 -0.01296 D39 3.13286 0.00008 -0.00192 0.00244 0.00052 3.13338 D40 3.12201 0.00010 -0.00145 0.00410 0.00254 3.12455 D41 -0.01509 0.00015 -0.00345 0.00630 0.00280 -0.01229 D42 -0.00321 -0.00001 -0.00146 -0.00015 -0.00158 -0.00480 D43 -3.13957 0.00003 -0.00250 0.00177 -0.00069 -3.14026 D44 3.13388 -0.00005 0.00054 -0.00235 -0.00185 3.13204 D45 -0.00248 -0.00001 -0.00050 -0.00043 -0.00096 -0.00343 D46 -0.38675 -0.00053 -0.06404 -0.02879 -0.09284 -0.47959 D47 1.57878 -0.00076 -0.05998 -0.03139 -0.09180 1.48697 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.154286 0.001800 NO RMS Displacement 0.031494 0.001200 NO Predicted change in Energy=-1.502191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860726 -0.867204 1.229002 2 6 0 -0.432318 -0.474935 0.612614 3 6 0 -0.577479 0.824539 0.087143 4 6 0 0.520674 1.834710 0.227540 5 1 0 -1.383037 -2.396747 0.904226 6 1 0 0.939841 -1.963248 1.363010 7 6 0 -1.492667 -1.387872 0.509852 8 6 0 -1.773456 1.187049 -0.546522 9 1 0 0.498272 2.300067 1.235813 10 6 0 -2.829487 0.275892 -0.636111 11 6 0 -2.688870 -1.009848 -0.105167 12 1 0 -1.883739 2.182305 -0.976491 13 1 0 -3.757867 0.567573 -1.123030 14 1 0 -3.510094 -1.721634 -0.175074 15 16 0 2.233707 -0.306644 0.154107 16 8 0 1.854299 1.326498 0.083442 17 8 0 2.063483 -0.955089 -1.141181 18 1 0 0.467660 2.629953 -0.547275 19 1 0 0.986108 -0.410378 2.227540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485184 0.000000 3 C 2.496852 1.409193 0.000000 4 C 2.901534 2.528030 1.498698 0.000000 5 H 2.734859 2.163855 3.419537 4.689057 0.000000 6 H 1.107036 2.158933 3.420797 3.986161 2.407107 7 C 2.515299 1.402980 2.431258 3.810286 1.088751 8 C 3.783035 2.429905 1.401180 2.506326 3.885961 9 H 3.187949 2.992492 2.157282 1.110709 5.070438 10 C 4.289870 2.805258 2.428096 3.794652 3.407031 11 C 3.794731 2.427626 2.803557 4.301555 2.155821 12 H 4.657874 3.419474 2.163599 2.711404 4.975492 13 H 5.377921 3.893399 3.412538 4.662144 4.305436 14 H 4.669640 3.412831 3.892555 5.390433 2.478918 15 S 1.831585 2.710395 3.030978 2.743223 4.244060 16 O 2.666800 2.958683 2.483047 1.434434 5.001658 17 O 2.659345 3.087940 3.413288 3.469385 4.259174 18 H 3.942051 3.434477 2.180441 1.111557 5.549743 19 H 1.105209 2.150369 2.924231 3.042540 3.362985 6 7 8 9 10 6 H 0.000000 7 C 2.641218 0.000000 8 C 4.575223 2.797318 0.000000 9 H 4.288008 4.253440 3.094556 0.000000 10 C 4.818512 2.422484 1.397653 4.321500 0.000000 11 C 4.028903 1.397159 2.420565 4.786611 1.398143 12 H 5.534571 3.886942 1.089757 3.253019 2.155159 13 H 5.886757 3.408988 2.157313 5.165307 1.088144 14 H 4.714445 2.156509 3.407979 5.850784 2.160067 15 S 2.424844 3.896340 4.333515 3.313120 5.157492 16 O 3.646362 4.330336 3.684686 2.028449 4.853801 17 O 2.924026 3.944542 4.434464 4.323890 5.070657 18 H 4.996962 4.593835 2.665441 1.813606 4.052243 19 H 1.777908 3.170217 4.226392 2.927118 4.819775 11 12 13 14 15 11 C 0.000000 12 H 3.405479 0.000000 13 H 2.160337 2.478142 0.000000 14 H 1.089006 4.304422 2.490077 0.000000 15 S 4.979305 4.942315 6.188238 5.924677 0.000000 16 O 5.112189 3.978542 5.790332 6.175326 1.678123 17 O 4.864276 5.044891 6.017220 5.708389 1.458502 18 H 4.838109 2.431809 4.737086 5.907400 3.497779 19 H 4.393899 5.022335 5.889653 5.263818 2.422062 16 17 18 19 16 O 0.000000 17 O 2.597903 0.000000 18 H 2.004886 3.968866 0.000000 19 H 2.892689 3.578508 4.148734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794779 -1.084836 0.958835 2 6 0 -0.517661 -0.566240 0.495877 3 6 0 -0.650394 0.805764 0.202940 4 6 0 0.485780 1.753483 0.441762 5 1 0 -1.511647 -2.488106 0.522158 6 1 0 0.846093 -2.189333 0.904209 7 6 0 -1.610870 -1.425263 0.307917 8 6 0 -1.867898 1.295760 -0.287866 9 1 0 0.535132 2.043876 1.512701 10 6 0 -2.955999 0.436190 -0.462827 11 6 0 -2.827053 -0.923092 -0.161951 12 1 0 -1.970213 2.351152 -0.539361 13 1 0 -3.900481 0.825854 -0.837226 14 1 0 -3.673332 -1.594675 -0.298778 15 16 0 2.122344 -0.382956 -0.089801 16 8 0 1.792176 1.247006 0.134497 17 8 0 1.858734 -0.801475 -1.461871 18 1 0 0.414777 2.668185 -0.185803 19 1 0 0.990783 -0.804512 2.009782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9707801 0.7834682 0.6548666 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 344.1919263047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005785 0.000351 0.001373 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768964801533E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001043687 -0.001810097 0.000612336 2 6 0.000277034 0.000529974 -0.001194925 3 6 -0.000214280 -0.000609492 0.000269976 4 6 0.001050340 0.001070769 -0.001130932 5 1 0.000034973 0.000229995 -0.000002798 6 1 -0.000056163 0.000732930 0.001089416 7 6 -0.000605306 -0.000273090 -0.000192742 8 6 -0.000983921 -0.000333869 -0.000195076 9 1 0.000007833 0.000291576 -0.000151429 10 6 0.000708724 0.000999761 0.000052332 11 6 0.000770158 -0.000515430 0.000644192 12 1 0.000059365 -0.000052526 0.000239884 13 1 -0.000071682 -0.000090004 -0.000142353 14 1 -0.000047720 -0.000016294 -0.000136756 15 16 0.000860066 0.002318036 -0.002697366 16 8 -0.000487384 -0.001303278 0.001707748 17 8 -0.000202767 -0.000436204 0.000403156 18 1 -0.000035436 -0.000385195 0.000495661 19 1 -0.000020146 -0.000347562 0.000329676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697366 RMS 0.000796787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664726 RMS 0.000374117 Search for a local minimum. Step number 9 out of a maximum of 111 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 7 8 9 DE= -2.03D-04 DEPred=-1.50D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.7879D+00 9.5422D-01 Trust test= 1.35D+00 RLast= 3.18D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.01352 0.01407 0.01506 0.01768 Eigenvalues --- 0.01778 0.02027 0.02060 0.02166 0.02379 Eigenvalues --- 0.03087 0.04936 0.06045 0.06822 0.07709 Eigenvalues --- 0.08583 0.10540 0.11057 0.12283 0.12660 Eigenvalues --- 0.15744 0.16000 0.16000 0.16034 0.16288 Eigenvalues --- 0.21195 0.21999 0.22502 0.23624 0.24561 Eigenvalues --- 0.24686 0.33009 0.34796 0.34849 0.34936 Eigenvalues --- 0.35152 0.35372 0.35456 0.35876 0.36139 Eigenvalues --- 0.36560 0.36714 0.37320 0.37946 0.40986 Eigenvalues --- 0.43815 0.45969 0.51520 0.54046 0.68546 Eigenvalues --- 1.08746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.28749792D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99195 -0.69547 -0.37674 0.08026 Iteration 1 RMS(Cart)= 0.04341089 RMS(Int)= 0.00236257 Iteration 2 RMS(Cart)= 0.00246976 RMS(Int)= 0.00122063 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00122062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80659 0.00025 0.00381 -0.00077 0.00377 2.81036 R2 2.09200 -0.00060 0.00481 -0.00244 0.00237 2.09436 R3 3.46119 0.00166 -0.01740 0.00397 -0.01271 3.44848 R4 2.08854 0.00015 0.00462 -0.00079 0.00383 2.09237 R5 2.66299 0.00005 -0.00350 0.00096 -0.00276 2.66023 R6 2.65125 0.00000 0.00113 -0.00061 0.00036 2.65161 R7 2.83213 0.00068 -0.00080 0.00249 0.00120 2.83333 R8 2.64785 0.00017 0.00264 0.00033 0.00273 2.65058 R9 2.09894 -0.00002 0.00131 0.00022 0.00153 2.10047 R10 2.71069 -0.00062 0.00086 -0.00186 -0.00189 2.70880 R11 2.10054 -0.00062 0.00023 -0.00092 -0.00069 2.09985 R12 2.05744 -0.00021 0.00056 -0.00069 -0.00012 2.05732 R13 2.64025 -0.00075 -0.00146 -0.00067 -0.00189 2.63836 R14 2.64118 -0.00083 -0.00171 -0.00073 -0.00228 2.63890 R15 2.05934 -0.00015 0.00046 -0.00037 0.00009 2.05944 R16 2.64211 0.00047 -0.00027 0.00207 0.00220 2.64431 R17 2.05629 0.00010 -0.00030 0.00053 0.00023 2.05652 R18 2.05792 0.00006 -0.00042 0.00035 -0.00007 2.05785 R19 3.17119 -0.00107 -0.00640 -0.00270 -0.00947 3.16173 R20 2.75617 -0.00014 0.00175 0.00029 0.00203 2.75820 A1 1.95407 0.00050 -0.00905 0.00430 -0.00423 1.94984 A2 1.90523 -0.00106 0.00867 -0.00461 0.00395 1.90919 A3 1.94396 0.00022 -0.00742 0.00124 -0.00681 1.93715 A4 1.89703 0.00065 0.00639 0.00294 0.00966 1.90669 A5 1.86686 -0.00068 -0.00101 -0.00490 -0.00605 1.86081 A6 1.89513 0.00042 0.00297 0.00108 0.00383 1.89896 A7 2.08059 0.00035 0.00493 0.00329 0.00646 2.08705 A8 2.11360 -0.00042 -0.00585 -0.00356 -0.00774 2.10586 A9 2.08850 0.00007 0.00092 0.00039 0.00139 2.08989 A10 2.10731 0.00012 0.01558 0.00305 0.01570 2.12300 A11 2.08878 -0.00009 -0.00254 -0.00026 -0.00219 2.08659 A12 2.08680 -0.00003 -0.01317 -0.00274 -0.01359 2.07321 A13 1.93121 0.00024 -0.00164 -0.00098 -0.00121 1.93000 A14 2.01864 -0.00070 0.01315 0.00173 0.00908 2.02773 A15 1.96273 0.00019 -0.00433 -0.00101 -0.00421 1.95853 A16 1.83214 0.00028 -0.01463 -0.00106 -0.01398 1.81817 A17 1.90928 -0.00022 0.00280 -0.00168 0.00076 1.91004 A18 1.80061 0.00022 0.00430 0.00306 0.00933 1.80993 A19 2.09479 -0.00003 -0.00068 -0.00054 -0.00103 2.09376 A20 2.09816 -0.00011 0.00109 0.00000 0.00069 2.09886 A21 2.09022 0.00014 -0.00039 0.00053 0.00033 2.09055 A22 2.10046 -0.00005 0.00202 0.00007 0.00153 2.10199 A23 2.09566 -0.00009 -0.00091 -0.00058 -0.00121 2.09444 A24 2.08706 0.00014 -0.00110 0.00051 -0.00031 2.08675 A25 2.09344 0.00009 -0.00036 -0.00008 -0.00036 2.09309 A26 2.09275 0.00004 0.00064 0.00009 0.00069 2.09344 A27 2.09698 -0.00013 -0.00029 0.00000 -0.00033 2.09665 A28 2.09680 0.00009 -0.00115 -0.00004 -0.00103 2.09578 A29 2.09099 0.00004 0.00109 0.00006 0.00107 2.09206 A30 2.09537 -0.00013 0.00006 -0.00002 -0.00004 2.09532 A31 1.72448 0.00005 -0.00735 -0.00194 -0.01287 1.71161 A32 1.87301 -0.00045 0.00293 -0.00224 0.00154 1.87455 A33 1.94862 0.00058 0.00628 0.00370 0.01016 1.95878 A34 2.15408 0.00076 0.00881 0.00249 0.00365 2.15774 D1 -2.88491 -0.00050 0.02655 -0.00334 0.02323 -2.86167 D2 0.22265 -0.00029 0.02644 0.00074 0.02730 0.24995 D3 -0.78365 -0.00009 0.03463 0.00000 0.03529 -0.74835 D4 2.32391 0.00013 0.03453 0.00408 0.03936 2.36327 D5 1.30885 -0.00012 0.03936 -0.00088 0.03835 1.34719 D6 -1.86678 0.00009 0.03925 0.00320 0.04241 -1.82437 D7 0.97787 0.00014 0.01520 0.00759 0.02108 0.99896 D8 -1.04775 -0.00037 0.01046 0.00508 0.01488 -1.03287 D9 3.11377 0.00050 0.01339 0.01184 0.02447 3.13824 D10 1.08815 -0.00001 0.00864 0.00933 0.01827 1.10642 D11 -1.14447 0.00027 0.01720 0.00821 0.02463 -1.11984 D12 3.11309 -0.00024 0.01245 0.00570 0.01844 3.13152 D13 -0.07259 0.00024 -0.01052 0.00806 -0.00189 -0.07448 D14 3.09511 0.00025 -0.00379 0.00558 0.00201 3.09711 D15 3.10255 0.00004 -0.01028 0.00412 -0.00574 3.09681 D16 -0.01295 0.00005 -0.00354 0.00164 -0.00184 -0.01479 D17 0.02268 -0.00016 0.00566 -0.00517 0.00042 0.02310 D18 -3.11205 -0.00018 0.00291 -0.00279 -0.00002 -3.11207 D19 3.13008 0.00006 0.00562 -0.00102 0.00459 3.13467 D20 -0.00465 0.00004 0.00287 0.00137 0.00415 -0.00050 D21 -1.40803 0.00002 -0.07489 -0.02454 -0.09904 -1.50708 D22 0.67186 0.00008 -0.08608 -0.02547 -0.11197 0.55988 D23 2.73422 0.00000 -0.07422 -0.02093 -0.09616 2.63806 D24 1.70749 0.00001 -0.08150 -0.02203 -0.10275 1.60474 D25 -2.49580 0.00007 -0.09268 -0.02295 -0.11568 -2.61148 D26 -0.43344 -0.00001 -0.08082 -0.01842 -0.09987 -0.53331 D27 0.02179 -0.00011 0.00151 -0.00342 -0.00189 0.01990 D28 -3.11570 -0.00009 0.00009 -0.00230 -0.00211 -3.11782 D29 -3.09401 -0.00010 0.00784 -0.00596 0.00146 -3.09256 D30 0.05168 -0.00008 0.00641 -0.00484 0.00124 0.05292 D31 -0.27117 0.00021 0.14882 0.03735 0.18615 -0.08502 D32 1.86235 0.00028 0.14421 0.03640 0.17988 2.04223 D33 -2.42146 0.00023 0.14349 0.03538 0.17907 -2.24239 D34 0.01358 -0.00008 -0.00012 -0.00262 -0.00269 0.01088 D35 -3.13413 -0.00008 -0.00086 -0.00257 -0.00339 -3.13751 D36 -3.12117 -0.00010 -0.00286 -0.00024 -0.00313 -3.12430 D37 0.01431 -0.00010 -0.00360 -0.00018 -0.00382 0.01049 D38 -0.01296 0.00007 0.00124 0.00218 0.00335 -0.00961 D39 3.13338 0.00011 0.00120 0.00276 0.00397 3.13735 D40 3.12455 0.00005 0.00265 0.00107 0.00356 3.12812 D41 -0.01229 0.00009 0.00262 0.00164 0.00418 -0.00811 D42 -0.00480 0.00003 -0.00195 0.00084 -0.00106 -0.00586 D43 -3.14026 0.00003 -0.00121 0.00079 -0.00037 -3.14063 D44 3.13204 -0.00002 -0.00192 0.00027 -0.00168 3.13036 D45 -0.00343 -0.00001 -0.00117 0.00022 -0.00099 -0.00442 D46 -0.47959 -0.00046 -0.10821 -0.02851 -0.13662 -0.61621 D47 1.48697 -0.00075 -0.10642 -0.03076 -0.13796 1.34902 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.217116 0.001800 NO RMS Displacement 0.043228 0.001200 NO Predicted change in Energy=-1.312576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864953 -0.892171 1.215805 2 6 0 -0.428060 -0.482719 0.605753 3 6 0 -0.569277 0.816820 0.083292 4 6 0 0.521747 1.837621 0.208306 5 1 0 -1.387336 -2.397569 0.911059 6 1 0 0.937760 -1.992914 1.322431 7 6 0 -1.494857 -1.389592 0.513995 8 6 0 -1.770631 1.185105 -0.539986 9 1 0 0.441490 2.378810 1.175854 10 6 0 -2.830897 0.280116 -0.622989 11 6 0 -2.693092 -1.007187 -0.092025 12 1 0 -1.879919 2.181934 -0.966680 13 1 0 -3.760856 0.575604 -1.104842 14 1 0 -3.518246 -1.714881 -0.156395 15 16 0 2.241047 -0.296258 0.175920 16 8 0 1.863601 1.333571 0.198335 17 8 0 2.072816 -0.883842 -1.149528 18 1 0 0.509517 2.570090 -0.627209 19 1 0 0.975994 -0.467552 2.232340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487178 0.000000 3 C 2.502049 1.407732 0.000000 4 C 2.929950 2.538518 1.499332 0.000000 5 H 2.726151 2.163348 3.418584 4.698435 0.000000 6 H 1.108289 2.158653 3.420706 4.010902 2.395630 7 C 2.511707 1.403174 2.431144 3.817728 1.088686 8 C 3.787371 2.428343 1.402626 2.498143 3.884327 9 H 3.298520 3.044582 2.157581 1.111520 5.121379 10 C 4.291239 2.804524 2.429364 3.789076 3.406930 11 C 3.792536 2.427412 2.805054 4.303292 2.155072 12 H 4.663441 3.417721 2.164200 2.695764 4.973971 13 H 5.379393 3.892777 3.414092 4.653787 4.305486 14 H 4.666071 3.412967 3.894018 5.392107 2.479173 15 S 1.824858 2.709917 3.024143 2.740525 4.256888 16 O 2.643193 2.952391 2.489812 1.433436 4.999797 17 O 2.655899 3.081605 3.375315 3.414072 4.302329 18 H 3.938311 3.423286 2.177743 1.111192 5.535518 19 H 1.107237 2.148810 2.942087 3.101108 3.325068 6 7 8 9 10 6 H 0.000000 7 C 2.633476 0.000000 8 C 4.572065 2.795710 0.000000 9 H 4.402242 4.288165 3.043439 0.000000 10 C 4.811872 2.421913 1.396445 4.283558 0.000000 11 C 4.019382 1.396159 2.420278 4.785196 1.399309 12 H 5.532513 3.885418 1.089807 3.165147 2.153925 13 H 5.879280 3.408428 2.156745 5.110072 1.088264 14 H 4.703214 2.156232 3.407524 5.849163 2.161059 15 S 2.427280 3.907257 4.335955 3.375538 5.166728 16 O 3.631291 4.335263 3.711442 2.017540 4.880846 17 O 2.937511 3.968801 4.407285 4.325913 5.067391 18 H 4.980512 4.582461 2.669245 1.814457 4.049984 19 H 1.776549 3.147693 4.238043 3.082796 4.817087 11 12 13 14 15 11 C 0.000000 12 H 3.405403 0.000000 13 H 2.161284 2.477359 0.000000 14 H 1.088969 4.304166 2.490930 0.000000 15 S 4.992288 4.942603 6.198655 5.940738 0.000000 16 O 5.130976 4.011350 5.822998 6.195416 1.673114 17 O 4.883380 5.005650 6.013627 5.739069 1.459578 18 H 4.831153 2.444445 4.737319 5.899621 3.443713 19 H 4.376764 5.040807 5.887504 5.240236 2.420447 16 17 18 19 16 O 0.000000 17 O 2.603349 0.000000 18 H 2.010982 3.827058 0.000000 19 H 2.858158 3.579573 4.197844 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791231 -1.120481 0.919473 2 6 0 -0.519359 -0.576301 0.474594 3 6 0 -0.641612 0.797365 0.192096 4 6 0 0.493379 1.750754 0.417578 5 1 0 -1.531484 -2.487939 0.510875 6 1 0 0.827939 -2.224671 0.831589 7 6 0 -1.623810 -1.423935 0.299666 8 6 0 -1.863152 1.300774 -0.278838 9 1 0 0.492182 2.118593 1.466467 10 6 0 -2.960491 0.453303 -0.445266 11 6 0 -2.840661 -0.909693 -0.152095 12 1 0 -1.959448 2.358972 -0.520963 13 1 0 -3.905639 0.853121 -0.807425 14 1 0 -3.694783 -1.572611 -0.281973 15 16 0 2.124339 -0.391960 -0.091560 16 8 0 1.811848 1.219242 0.233536 17 8 0 1.854422 -0.736782 -1.483900 18 1 0 0.459204 2.616650 -0.277983 19 1 0 0.979305 -0.881149 1.984049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852724 0.7808474 0.6536647 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 344.2338268349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008097 0.000124 0.001789 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771035246071E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003482979 -0.002661780 0.002028057 2 6 0.001724743 0.000410391 -0.000561858 3 6 -0.000629115 -0.000024016 0.000253635 4 6 0.000953647 0.000867784 -0.000625732 5 1 0.000015499 0.000123136 -0.000040777 6 1 0.000306349 0.001211386 0.000688772 7 6 -0.000934594 -0.000500677 -0.000303829 8 6 -0.000713925 -0.000224855 -0.000187370 9 1 -0.000060597 0.000262641 -0.000249857 10 6 0.000429459 0.000158374 0.000157583 11 6 0.000376780 0.000065901 0.000210857 12 1 0.000050299 -0.000049754 0.000197415 13 1 -0.000052073 -0.000113256 -0.000030788 14 1 -0.000057870 0.000053085 -0.000099175 15 16 0.002287908 0.001366574 -0.002803601 16 8 -0.000124224 -0.000318547 0.000889321 17 8 -0.000197074 -0.000051928 0.000548305 18 1 -0.000179691 -0.000224844 0.000298210 19 1 0.000287461 -0.000349614 -0.000369171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482979 RMS 0.000941529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002935545 RMS 0.000410732 Search for a local minimum. Step number 10 out of a maximum of 111 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 9 10 DE= -2.07D-04 DEPred=-1.31D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.7879D+00 1.3883D+00 Trust test= 1.58D+00 RLast= 4.63D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.01337 0.01394 0.01522 0.01768 Eigenvalues --- 0.01778 0.02030 0.02060 0.02167 0.02382 Eigenvalues --- 0.03008 0.04901 0.06060 0.06767 0.07756 Eigenvalues --- 0.08580 0.10799 0.11111 0.12312 0.12783 Eigenvalues --- 0.15729 0.16000 0.16000 0.16043 0.16188 Eigenvalues --- 0.21656 0.21999 0.22514 0.23388 0.24508 Eigenvalues --- 0.24691 0.32749 0.34795 0.34851 0.34934 Eigenvalues --- 0.35154 0.35385 0.35466 0.35873 0.36162 Eigenvalues --- 0.36458 0.36697 0.37276 0.39597 0.41400 Eigenvalues --- 0.43306 0.46687 0.51522 0.53609 0.69381 Eigenvalues --- 1.08860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.36161935D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.57785 -2.49279 0.16938 1.46904 -0.72347 Iteration 1 RMS(Cart)= 0.04904356 RMS(Int)= 0.00279250 Iteration 2 RMS(Cart)= 0.00306289 RMS(Int)= 0.00115459 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00115457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81036 -0.00033 0.00104 -0.00045 0.00142 2.81178 R2 2.09436 -0.00112 -0.00017 -0.00179 -0.00196 2.09241 R3 3.44848 0.00294 -0.00731 0.00615 -0.00017 3.44831 R4 2.09237 -0.00044 -0.00005 0.00071 0.00066 2.09303 R5 2.66023 0.00052 -0.00042 -0.00077 -0.00157 2.65865 R6 2.65161 0.00074 -0.00120 0.00398 0.00264 2.65425 R7 2.83333 0.00084 0.00277 0.00093 0.00294 2.83626 R8 2.65058 0.00026 0.00004 0.00231 0.00210 2.65268 R9 2.10047 -0.00009 0.00161 -0.00052 0.00109 2.10156 R10 2.70880 0.00004 -0.00207 -0.00038 -0.00345 2.70535 R11 2.09985 -0.00037 0.00142 -0.00190 -0.00048 2.09937 R12 2.05732 -0.00013 -0.00065 0.00043 -0.00023 2.05709 R13 2.63836 -0.00043 -0.00179 0.00052 -0.00102 2.63734 R14 2.63890 -0.00042 -0.00201 0.00055 -0.00131 2.63759 R15 2.05944 -0.00013 -0.00033 0.00019 -0.00014 2.05929 R16 2.64431 -0.00024 -0.00063 -0.00026 -0.00049 2.64382 R17 2.05652 0.00003 -0.00013 0.00027 0.00013 2.05665 R18 2.05785 0.00002 -0.00042 0.00031 -0.00011 2.05774 R19 3.16173 0.00002 -0.00728 0.00149 -0.00608 3.15564 R20 2.75820 -0.00045 0.00209 -0.00017 0.00192 2.76012 A1 1.94984 0.00072 0.00166 0.00198 0.00425 1.95409 A2 1.90919 -0.00092 0.00480 -0.00330 0.00095 1.91013 A3 1.93715 0.00039 -0.00431 0.00073 -0.00363 1.93352 A4 1.90669 0.00028 -0.00088 0.00566 0.00519 1.91188 A5 1.86081 -0.00048 -0.00140 -0.00386 -0.00513 1.85569 A6 1.89896 0.00001 -0.00060 -0.00114 -0.00180 1.89717 A7 2.08705 0.00052 0.00705 0.00296 0.00833 2.09537 A8 2.10586 -0.00024 -0.00681 -0.00225 -0.00748 2.09839 A9 2.08989 -0.00028 -0.00008 -0.00061 -0.00066 2.08923 A10 2.12300 0.00017 0.01374 0.00391 0.01447 2.13748 A11 2.08659 -0.00015 -0.00158 -0.00075 -0.00161 2.08498 A12 2.07321 -0.00001 -0.01219 -0.00294 -0.01272 2.06049 A13 1.93000 0.00014 -0.00292 0.00187 0.00047 1.93048 A14 2.02773 -0.00038 0.01003 0.00040 0.00475 2.03247 A15 1.95853 -0.00002 -0.00531 -0.00278 -0.00707 1.95146 A16 1.81817 0.00026 -0.01111 -0.00171 -0.01145 1.80672 A17 1.91004 -0.00017 0.00021 -0.00068 -0.00088 1.90917 A18 1.80993 0.00019 0.00908 0.00293 0.01433 1.82426 A19 2.09376 -0.00005 -0.00079 -0.00046 -0.00107 2.09269 A20 2.09886 0.00004 0.00121 0.00072 0.00155 2.10041 A21 2.09055 0.00001 -0.00040 -0.00026 -0.00048 2.09007 A22 2.10199 0.00011 0.00144 0.00114 0.00198 2.10397 A23 2.09444 -0.00015 -0.00067 -0.00103 -0.00140 2.09304 A24 2.08675 0.00004 -0.00076 -0.00011 -0.00058 2.08617 A25 2.09309 0.00016 -0.00030 -0.00005 -0.00028 2.09280 A26 2.09344 0.00004 0.00008 0.00091 0.00096 2.09440 A27 2.09665 -0.00020 0.00022 -0.00087 -0.00068 2.09597 A28 2.09578 0.00013 -0.00071 -0.00042 -0.00095 2.09483 A29 2.09206 0.00005 0.00036 0.00109 0.00136 2.09342 A30 2.09532 -0.00018 0.00035 -0.00067 -0.00041 2.09492 A31 1.71161 0.00013 -0.01094 -0.00210 -0.01621 1.69540 A32 1.87455 -0.00041 0.00232 -0.00198 0.00061 1.87515 A33 1.95878 0.00022 0.00336 0.00205 0.00582 1.96460 A34 2.15774 0.00030 -0.00160 0.00124 -0.00708 2.15065 D1 -2.86167 -0.00018 0.03123 -0.00843 0.02290 -2.83877 D2 0.24995 0.00000 0.03676 -0.00484 0.03186 0.28181 D3 -0.74835 0.00002 0.03454 -0.00225 0.03290 -0.71546 D4 2.36327 0.00019 0.04007 0.00134 0.04185 2.40512 D5 1.34719 -0.00031 0.03422 -0.00535 0.02900 1.37619 D6 -1.82437 -0.00013 0.03974 -0.00175 0.03796 -1.78641 D7 0.99896 -0.00007 0.01540 0.00258 0.01708 1.01604 D8 -1.03287 -0.00024 0.01561 0.00185 0.01730 -1.01557 D9 3.13824 0.00041 0.02032 0.00656 0.02633 -3.11861 D10 1.10642 0.00024 0.02053 0.00582 0.02654 1.13296 D11 -1.11984 0.00000 0.01805 0.00442 0.02206 -1.09778 D12 3.13152 -0.00017 0.01827 0.00369 0.02227 -3.12939 D13 -0.07448 0.00035 0.00323 0.01243 0.01582 -0.05866 D14 3.09711 0.00028 0.00627 0.00373 0.00981 3.10692 D15 3.09681 0.00017 -0.00213 0.00890 0.00703 3.10384 D16 -0.01479 0.00010 0.00091 0.00020 0.00102 -0.01377 D17 0.02310 -0.00018 -0.00576 -0.00195 -0.00752 0.01558 D18 -3.11207 -0.00023 -0.00696 -0.00167 -0.00842 -3.12049 D19 3.13467 0.00002 -0.00010 0.00171 0.00155 3.13623 D20 -0.00050 -0.00003 -0.00131 0.00199 0.00066 0.00016 D21 -1.50708 -0.00010 -0.09971 -0.02438 -0.12390 -1.63098 D22 0.55988 0.00009 -0.10945 -0.02492 -0.13529 0.42459 D23 2.63806 0.00004 -0.09402 -0.02289 -0.11817 2.51989 D24 1.60474 -0.00004 -0.10263 -0.01570 -0.11779 1.48695 D25 -2.61148 0.00015 -0.11237 -0.01625 -0.12917 -2.74066 D26 -0.53331 0.00011 -0.09694 -0.01422 -0.11205 -0.64536 D27 0.01990 -0.00009 -0.00007 -0.00194 -0.00186 0.01804 D28 -3.11782 -0.00007 -0.00105 -0.00195 -0.00288 -3.12069 D29 -3.09256 -0.00016 0.00261 -0.01051 -0.00807 -3.10063 D30 0.05292 -0.00014 0.00163 -0.01052 -0.00909 0.04383 D31 -0.08502 0.00015 0.17533 0.02917 0.20412 0.11910 D32 2.04223 0.00029 0.16977 0.03052 0.19914 2.24136 D33 -2.24239 0.00027 0.16916 0.03026 0.19925 -2.04314 D34 0.01088 -0.00004 0.00089 -0.00243 -0.00147 0.00941 D35 -3.13751 -0.00002 0.00123 -0.00236 -0.00112 -3.13863 D36 -3.12430 -0.00009 -0.00032 -0.00214 -0.00236 -3.12666 D37 0.01049 -0.00007 0.00003 -0.00208 -0.00201 0.00848 D38 -0.00961 0.00002 -0.00038 0.00152 0.00105 -0.00856 D39 3.13735 0.00005 -0.00066 0.00196 0.00125 3.13860 D40 3.12812 0.00000 0.00060 0.00153 0.00206 3.13018 D41 -0.00811 0.00003 0.00032 0.00197 0.00227 -0.00584 D42 -0.00586 0.00004 -0.00003 0.00067 0.00061 -0.00524 D43 -3.14063 0.00002 -0.00037 0.00060 0.00026 -3.14037 D44 3.13036 0.00001 0.00025 0.00024 0.00042 3.13078 D45 -0.00442 -0.00001 -0.00010 0.00016 0.00006 -0.00435 D46 -0.61621 -0.00017 -0.12533 -0.01865 -0.14302 -0.75923 D47 1.34902 -0.00050 -0.12721 -0.02127 -0.14862 1.20039 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.231026 0.001800 NO RMS Displacement 0.049047 0.001200 NO Predicted change in Energy=-9.725657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865756 -0.918722 1.206655 2 6 0 -0.423236 -0.492427 0.597801 3 6 0 -0.562748 0.809265 0.082535 4 6 0 0.526564 1.836820 0.183473 5 1 0 -1.390866 -2.403349 0.904903 6 1 0 0.942248 -2.020533 1.285223 7 6 0 -1.496978 -1.393810 0.511776 8 6 0 -1.770291 1.184842 -0.526774 9 1 0 0.388950 2.465339 1.090547 10 6 0 -2.835227 0.285977 -0.604691 11 6 0 -2.698684 -1.004362 -0.081509 12 1 0 -1.879729 2.184805 -0.945835 13 1 0 -3.768425 0.587516 -1.076585 14 1 0 -3.527846 -1.707589 -0.142247 15 16 0 2.251091 -0.280556 0.204975 16 8 0 1.861897 1.339231 0.320589 17 8 0 2.087639 -0.800892 -1.149967 18 1 0 0.563228 2.489101 -0.715063 19 1 0 0.962413 -0.525668 2.237632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487928 0.000000 3 C 2.508029 1.406899 0.000000 4 C 2.958880 2.549350 1.500886 0.000000 5 H 2.717999 2.163849 3.418034 4.709144 0.000000 6 H 1.107253 2.161527 3.423335 4.033091 2.394705 7 C 2.508202 1.404569 2.431167 3.826157 1.088566 8 C 3.791900 2.427439 1.403737 2.490998 3.881853 9 H 3.419459 3.106578 2.159722 1.112095 5.187132 10 C 4.292965 2.805281 2.431105 3.785229 3.405514 11 C 3.791034 2.429240 2.806844 4.306362 2.154196 12 H 4.669346 3.416396 2.164277 2.680798 4.971456 13 H 5.381224 3.893602 3.416006 4.647089 4.303992 14 H 4.663217 3.415098 3.895753 5.395107 2.479373 15 S 1.824767 2.711315 3.019999 2.730887 4.273172 16 O 2.622167 2.941708 2.493278 1.431611 4.992874 17 O 2.657170 3.074790 3.337097 3.342535 4.346304 18 H 3.924001 3.403856 2.173898 1.110937 5.511700 19 H 1.107586 2.147131 2.958480 3.160836 3.292382 6 7 8 9 10 6 H 0.000000 7 C 2.634544 0.000000 8 C 4.573361 2.793338 0.000000 9 H 4.524056 4.334136 2.986255 0.000000 10 C 4.812595 2.420557 1.395750 4.244852 0.000000 11 C 4.019570 1.395620 2.419254 4.790201 1.399049 12 H 5.534080 3.882991 1.089731 3.061447 2.152882 13 H 5.879667 3.407054 2.156764 5.050391 1.088333 14 H 4.702908 2.156532 3.406321 5.854434 2.160528 15 S 2.430540 3.921923 4.342161 3.433912 5.181423 16 O 3.614455 4.334525 3.732914 2.007617 4.901883 17 O 2.954589 3.995300 4.383507 4.309723 5.070820 18 H 4.947888 4.563615 2.679898 1.814156 4.051596 19 H 1.772600 3.127435 4.246817 3.254349 4.812446 11 12 13 14 15 11 C 0.000000 12 H 3.404193 0.000000 13 H 2.160693 2.477014 0.000000 14 H 1.088911 4.302647 2.489653 0.000000 15 S 5.010613 4.946316 6.215345 5.962642 0.000000 16 O 5.143249 4.039628 5.849589 6.208595 1.669895 17 O 4.908349 4.969513 6.018849 5.776788 1.460593 18 H 4.821384 2.472629 4.744464 5.888736 3.371402 19 H 4.360183 5.055581 5.882520 5.217585 2.419187 16 17 18 19 16 O 0.000000 17 O 2.606457 0.000000 18 H 2.020227 3.651989 0.000000 19 H 2.821697 3.580183 4.238701 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784596 -1.160699 0.877818 2 6 0 -0.520462 -0.589460 0.448353 3 6 0 -0.633951 0.787640 0.183620 4 6 0 0.505000 1.743743 0.386887 5 1 0 -1.551700 -2.491507 0.480089 6 1 0 0.816060 -2.260549 0.753919 7 6 0 -1.637216 -1.424724 0.280997 8 6 0 -1.860139 1.306418 -0.261135 9 1 0 0.454939 2.202753 1.398598 10 6 0 -2.967476 0.471878 -0.420719 11 6 0 -2.855921 -0.895388 -0.145990 12 1 0 -1.951082 2.368569 -0.487144 13 1 0 -3.914637 0.884076 -0.763423 14 1 0 -3.718254 -1.548461 -0.270909 15 16 0 2.129697 -0.398514 -0.091485 16 8 0 1.822512 1.185872 0.337360 17 8 0 1.855557 -0.660567 -1.501984 18 1 0 0.512951 2.545656 -0.381912 19 1 0 0.965431 -0.963210 1.952548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032897 0.7775501 0.6520372 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 344.2814365961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009642 0.000300 0.001584 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773051393892E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003278745 -0.002275613 0.001471925 2 6 0.001327424 -0.000257877 0.000005443 3 6 -0.000598555 0.000140044 0.000262860 4 6 0.000012207 0.000750308 -0.000329858 5 1 0.000062226 0.000072269 -0.000023071 6 1 0.000132018 0.000877625 0.000235213 7 6 -0.000578488 -0.000099004 -0.000298902 8 6 -0.000600897 -0.000133024 -0.000110489 9 1 0.000024479 0.000143986 -0.000264721 10 6 0.000265119 0.000480243 -0.000071229 11 6 0.000467197 -0.000338336 0.000328830 12 1 0.000023833 -0.000002777 0.000118259 13 1 -0.000024882 -0.000019811 -0.000009985 14 1 -0.000018361 -0.000010625 -0.000044610 15 16 0.002178489 -0.000437428 -0.001993503 16 8 0.000294572 0.001084397 0.000352428 17 8 0.000009628 0.000280221 0.000650244 18 1 -0.000065022 -0.000166051 0.000045671 19 1 0.000367758 -0.000088547 -0.000324505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278745 RMS 0.000779768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499059 RMS 0.000367503 Search for a local minimum. Step number 11 out of a maximum of 111 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 10 11 DE= -2.02D-04 DEPred=-9.73D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 2.7879D+00 1.5475D+00 Trust test= 2.07D+00 RLast= 5.16D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.01320 0.01389 0.01504 0.01769 Eigenvalues --- 0.01780 0.02030 0.02061 0.02168 0.02378 Eigenvalues --- 0.03143 0.04907 0.05921 0.06731 0.07620 Eigenvalues --- 0.08753 0.10088 0.11143 0.12310 0.12739 Eigenvalues --- 0.15820 0.16000 0.16000 0.16036 0.16388 Eigenvalues --- 0.21310 0.22000 0.22508 0.23340 0.24654 Eigenvalues --- 0.24691 0.31311 0.34795 0.34850 0.34931 Eigenvalues --- 0.35151 0.35293 0.35497 0.35618 0.35927 Eigenvalues --- 0.36232 0.36734 0.36965 0.37822 0.41207 Eigenvalues --- 0.44709 0.47130 0.51519 0.52190 0.67050 Eigenvalues --- 1.08661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.11904954D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.66116 -3.13768 1.38557 1.12553 -1.03458 Iteration 1 RMS(Cart)= 0.04978629 RMS(Int)= 0.00258786 Iteration 2 RMS(Cart)= 0.00275724 RMS(Int)= 0.00113385 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00113384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81178 -0.00062 -0.00224 -0.00054 -0.00193 2.80985 R2 2.09241 -0.00085 -0.00201 -0.00183 -0.00384 2.08856 R3 3.44831 0.00250 0.00345 0.00424 0.00870 3.45701 R4 2.09303 -0.00030 -0.00126 0.00027 -0.00099 2.09205 R5 2.65865 0.00071 -0.00038 0.00150 0.00063 2.65929 R6 2.65425 0.00019 0.00383 -0.00353 0.00015 2.65440 R7 2.83626 0.00074 0.00101 0.00320 0.00333 2.83959 R8 2.65268 0.00025 0.00190 -0.00038 0.00126 2.65394 R9 2.10156 -0.00014 0.00041 -0.00045 -0.00003 2.10152 R10 2.70535 0.00066 -0.00096 -0.00008 -0.00199 2.70336 R11 2.09937 -0.00014 0.00120 -0.00047 0.00073 2.10010 R12 2.05709 -0.00007 0.00070 -0.00083 -0.00014 2.05695 R13 2.63734 -0.00045 0.00155 -0.00274 -0.00093 2.63641 R14 2.63759 -0.00037 0.00173 -0.00265 -0.00078 2.63681 R15 2.05929 -0.00005 0.00055 -0.00055 0.00000 2.05929 R16 2.64382 0.00027 -0.00103 0.00130 0.00068 2.64450 R17 2.05665 0.00002 0.00006 -0.00009 -0.00003 2.05662 R18 2.05774 0.00002 0.00007 -0.00019 -0.00012 2.05762 R19 3.15564 0.00135 0.00147 0.00359 0.00487 3.16051 R20 2.76012 -0.00070 0.00136 -0.00049 0.00086 2.76098 A1 1.95409 0.00038 0.00426 0.00100 0.00559 1.95968 A2 1.91013 -0.00043 0.00592 -0.00113 0.00404 1.91417 A3 1.93352 0.00030 -0.00166 -0.00023 -0.00193 1.93158 A4 1.91188 0.00014 -0.00524 0.00445 -0.00025 1.91163 A5 1.85569 -0.00017 0.00491 -0.00328 0.00143 1.85712 A6 1.89717 -0.00023 -0.00873 -0.00083 -0.00952 1.88765 A7 2.09537 0.00051 0.00718 0.00324 0.00870 2.10408 A8 2.09839 -0.00031 -0.00470 -0.00390 -0.00693 2.09146 A9 2.08923 -0.00019 -0.00239 0.00072 -0.00164 2.08759 A10 2.13748 0.00023 0.01250 0.00225 0.01129 2.14877 A11 2.08498 -0.00011 -0.00075 -0.00044 -0.00044 2.08454 A12 2.06049 -0.00012 -0.01147 -0.00176 -0.01066 2.04983 A13 1.93048 0.00011 0.00232 -0.00024 0.00375 1.93422 A14 2.03247 -0.00010 0.00689 0.00050 0.00164 2.03411 A15 1.95146 -0.00006 -0.00951 0.00005 -0.00842 1.94305 A16 1.80672 0.00003 -0.01052 -0.00042 -0.00954 1.79718 A17 1.90917 -0.00007 0.00139 -0.00143 -0.00041 1.90876 A18 1.82426 0.00010 0.00949 0.00145 0.01326 1.83752 A19 2.09269 -0.00012 -0.00139 -0.00046 -0.00164 2.09105 A20 2.10041 0.00010 0.00297 -0.00032 0.00225 2.10266 A21 2.09007 0.00002 -0.00159 0.00078 -0.00061 2.08946 A22 2.10397 0.00004 0.00255 -0.00057 0.00135 2.10532 A23 2.09304 -0.00008 -0.00096 0.00022 -0.00042 2.09262 A24 2.08617 0.00004 -0.00160 0.00035 -0.00093 2.08524 A25 2.09280 0.00005 -0.00102 0.00013 -0.00084 2.09197 A26 2.09440 0.00000 0.00058 -0.00057 -0.00002 2.09437 A27 2.09597 -0.00005 0.00045 0.00043 0.00086 2.09683 A28 2.09483 0.00011 -0.00136 0.00055 -0.00063 2.09419 A29 2.09342 -0.00003 0.00082 -0.00079 -0.00005 2.09337 A30 2.09492 -0.00008 0.00055 0.00022 0.00069 2.09561 A31 1.69540 0.00017 -0.01037 0.00035 -0.01301 1.68239 A32 1.87515 -0.00015 0.00320 -0.00043 0.00268 1.87784 A33 1.96460 -0.00014 -0.00426 -0.00101 -0.00469 1.95991 A34 2.15065 -0.00021 -0.01021 -0.00060 -0.01680 2.13385 D1 -2.83877 -0.00003 0.02960 -0.00515 0.02479 -2.81398 D2 0.28181 0.00003 0.03581 -0.00176 0.03421 0.31602 D3 -0.71546 0.00011 0.03008 0.00037 0.03104 -0.68441 D4 2.40512 0.00017 0.03629 0.00376 0.04046 2.44558 D5 1.37619 -0.00026 0.02215 -0.00153 0.02063 1.39682 D6 -1.78641 -0.00020 0.02836 0.00187 0.03005 -1.75637 D7 1.01604 -0.00022 0.00412 -0.00221 0.00118 1.01722 D8 -1.01557 -0.00010 0.01200 -0.00112 0.01084 -1.00473 D9 -3.11861 0.00007 0.00988 0.00121 0.01066 -3.10795 D10 1.13296 0.00019 0.01776 0.00229 0.02032 1.15328 D11 -1.09778 -0.00018 0.00801 -0.00073 0.00695 -1.09083 D12 -3.12939 -0.00006 0.01589 0.00035 0.01661 -3.11278 D13 -0.05866 0.00023 0.01684 0.01214 0.02904 -0.02962 D14 3.10692 0.00014 0.00703 0.00932 0.01606 3.12298 D15 3.10384 0.00018 0.01062 0.00883 0.01970 3.12354 D16 -0.01377 0.00008 0.00082 0.00600 0.00673 -0.00704 D17 0.01558 -0.00009 -0.00824 -0.00515 -0.01320 0.00237 D18 -3.12049 -0.00011 -0.00750 -0.00672 -0.01399 -3.13448 D19 3.13623 -0.00002 -0.00196 -0.00174 -0.00375 3.13248 D20 0.00016 -0.00004 -0.00122 -0.00331 -0.00454 -0.00438 D21 -1.63098 -0.00016 -0.10516 -0.02295 -0.12794 -1.75892 D22 0.42459 -0.00011 -0.11229 -0.02335 -0.13648 0.28812 D23 2.51989 -0.00010 -0.10200 -0.02099 -0.12421 2.39568 D24 1.48695 -0.00006 -0.09543 -0.02015 -0.11508 1.37187 D25 -2.74066 -0.00001 -0.10256 -0.02054 -0.12362 -2.86428 D26 -0.64536 0.00000 -0.09227 -0.01818 -0.11135 -0.75671 D27 0.01804 -0.00006 0.00051 -0.00439 -0.00375 0.01429 D28 -3.12069 -0.00004 0.00199 -0.00585 -0.00375 -3.12444 D29 -3.10063 -0.00015 -0.00897 -0.00715 -0.01629 -3.11692 D30 0.04383 -0.00014 -0.00749 -0.00861 -0.01629 0.02753 D31 0.11910 0.00013 0.15846 0.02256 0.18045 0.29954 D32 2.24136 0.00023 0.15819 0.02224 0.17916 2.42053 D33 -2.04314 0.00020 0.15908 0.02105 0.17994 -1.86320 D34 0.00941 -0.00002 0.00031 -0.00108 -0.00069 0.00872 D35 -3.13863 -0.00001 0.00299 -0.00224 0.00076 -3.13787 D36 -3.12666 -0.00004 0.00105 -0.00264 -0.00148 -3.12814 D37 0.00848 -0.00003 0.00373 -0.00379 -0.00002 0.00845 D38 -0.00856 0.00000 -0.00140 0.00001 -0.00147 -0.01003 D39 3.13860 0.00002 -0.00397 0.00297 -0.00104 3.13756 D40 3.13018 -0.00002 -0.00287 0.00146 -0.00147 3.12871 D41 -0.00584 0.00001 -0.00543 0.00442 -0.00104 -0.00688 D42 -0.00524 0.00004 0.00099 0.00274 0.00371 -0.00153 D43 -3.14037 0.00003 -0.00169 0.00390 0.00226 -3.13812 D44 3.13078 0.00001 0.00357 -0.00023 0.00328 3.13405 D45 -0.00435 0.00000 0.00089 0.00093 0.00182 -0.00253 D46 -0.75923 0.00012 -0.10256 -0.01117 -0.11248 -0.87171 D47 1.20039 -0.00001 -0.10571 -0.01179 -0.11728 1.08311 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.200612 0.001800 NO RMS Displacement 0.049709 0.001200 NO Predicted change in Energy=-1.014973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861542 -0.943495 1.200269 2 6 0 -0.420633 -0.502486 0.589996 3 6 0 -0.560307 0.803169 0.083970 4 6 0 0.532359 1.832263 0.154663 5 1 0 -1.391169 -2.412437 0.886813 6 1 0 0.946352 -2.044443 1.247490 7 6 0 -1.498482 -1.399097 0.504132 8 6 0 -1.774464 1.187797 -0.507840 9 1 0 0.351139 2.544581 0.989217 10 6 0 -2.843632 0.294285 -0.581890 11 6 0 -2.704761 -1.002100 -0.073510 12 1 0 -1.885479 2.191863 -0.916546 13 1 0 -3.781202 0.604340 -1.039337 14 1 0 -3.535808 -1.703155 -0.132432 15 16 0 2.264906 -0.262500 0.244539 16 8 0 1.850505 1.347542 0.426748 17 8 0 2.121803 -0.718867 -1.136011 18 1 0 0.618721 2.396277 -0.798998 19 1 0 0.944368 -0.578551 2.242165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486907 0.000000 3 C 2.513685 1.407234 0.000000 4 C 2.984374 2.559055 1.502648 0.000000 5 H 2.707535 2.162857 3.416871 4.717359 0.000000 6 H 1.105219 2.163002 3.425302 4.049014 2.393639 7 C 2.502377 1.404650 2.430367 3.832510 1.088494 8 C 3.795862 2.427996 1.404406 2.485091 3.879905 9 H 3.531534 3.168537 2.163960 1.112078 5.255297 10 C 4.293775 2.806971 2.432264 3.782222 3.404862 11 C 3.787408 2.430452 2.807575 4.308668 2.153322 12 H 4.675200 3.416864 2.164621 2.668847 4.969509 13 H 5.382072 3.895282 3.416946 4.641147 4.303866 14 H 4.657237 3.415819 3.896421 5.397368 2.478188 15 S 1.829373 2.718281 3.023783 2.719895 4.289711 16 O 2.612515 2.933824 2.495166 1.430557 4.985735 17 O 2.664004 3.080568 3.316423 3.271151 4.393286 18 H 3.900014 3.378223 2.169731 1.111323 5.477714 19 H 1.107065 2.144452 2.971700 3.215500 3.264176 6 7 8 9 10 6 H 0.000000 7 C 2.635577 0.000000 8 C 4.575085 2.791465 0.000000 9 H 4.634666 4.382808 2.932615 0.000000 10 C 4.814588 2.420004 1.395338 4.211742 0.000000 11 C 4.020217 1.395130 2.418624 4.800714 1.399411 12 H 5.536119 3.881119 1.089731 2.959527 2.151942 13 H 5.881786 3.406886 2.156365 4.995579 1.088315 14 H 4.702171 2.156006 3.406005 5.865979 2.161224 15 S 2.433067 3.939839 4.357286 3.478039 5.204820 16 O 3.605090 4.331943 3.746915 1.999343 4.915448 17 O 2.969834 4.032275 4.383020 4.278076 5.097948 18 H 4.900557 4.537132 2.696763 1.814195 4.056279 19 H 1.771502 3.108306 4.251419 3.416980 4.804797 11 12 13 14 15 11 C 0.000000 12 H 3.403429 0.000000 13 H 2.161527 2.475696 0.000000 14 H 1.088848 4.302277 2.491431 0.000000 15 S 5.034456 4.959608 6.241408 5.988812 0.000000 16 O 5.149905 4.058928 5.866676 6.215449 1.672472 17 O 4.950237 4.957703 6.050263 5.829627 1.461050 18 H 4.808413 2.515278 4.756903 5.874501 3.296664 19 H 4.342567 5.065637 5.873543 5.193786 2.415412 16 17 18 19 16 O 0.000000 17 O 2.604969 0.000000 18 H 2.029677 3.475191 0.000000 19 H 2.797616 3.580239 4.266652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773422 -1.199397 0.835678 2 6 0 -0.523987 -0.604253 0.419236 3 6 0 -0.632091 0.777709 0.176741 4 6 0 0.513569 1.734069 0.352211 5 1 0 -1.567108 -2.498908 0.430786 6 1 0 0.805426 -2.291810 0.671003 7 6 0 -1.649226 -1.428284 0.252346 8 6 0 -1.863310 1.311539 -0.237360 9 1 0 0.426958 2.282126 1.315979 10 6 0 -2.978924 0.487998 -0.392776 11 6 0 -2.870987 -0.885281 -0.146193 12 1 0 -1.951390 2.378113 -0.442727 13 1 0 -3.929040 0.913109 -0.710566 14 1 0 -3.738561 -1.531569 -0.269545 15 16 0 2.139840 -0.402202 -0.083010 16 8 0 1.821157 1.158577 0.426475 17 8 0 1.878437 -0.584055 -1.508936 18 1 0 0.562066 2.464478 -0.483965 19 1 0 0.946662 -1.041085 1.917582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0226451 0.7727279 0.6485440 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 344.2196208233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009599 0.001167 0.000668 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774916916615E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492061 -0.000801598 -0.000089553 2 6 0.000797364 0.000684852 -0.000230593 3 6 -0.000176625 -0.000082498 0.000454104 4 6 -0.000250718 0.000467251 -0.000395091 5 1 -0.000000793 -0.000047360 0.000054744 6 1 -0.000126135 0.000165849 0.000087137 7 6 -0.000833918 -0.000349641 -0.000207493 8 6 -0.000471379 -0.000202370 -0.000008733 9 1 -0.000014109 0.000053240 -0.000176297 10 6 0.000264282 0.000095544 0.000018727 11 6 0.000193779 -0.000002656 0.000128774 12 1 0.000056836 0.000019711 0.000117427 13 1 -0.000028381 -0.000095046 0.000011798 14 1 -0.000045322 0.000043066 -0.000094731 15 16 0.000582321 -0.001192938 -0.000724123 16 8 0.000136370 0.001266557 0.000155063 17 8 0.000165292 0.000248662 0.000577524 18 1 0.000065796 -0.000209355 0.000068760 19 1 0.000177402 -0.000061271 0.000252555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266557 RMS 0.000389065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350916 RMS 0.000218773 Search for a local minimum. Step number 12 out of a maximum of 111 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 11 12 DE= -1.87D-04 DEPred=-1.01D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.7879D+00 1.4247D+00 Trust test= 1.84D+00 RLast= 4.75D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.01326 0.01335 0.01457 0.01770 Eigenvalues --- 0.01784 0.02030 0.02061 0.02167 0.02385 Eigenvalues --- 0.02706 0.04810 0.05792 0.06655 0.07207 Eigenvalues --- 0.08008 0.09999 0.11177 0.12174 0.12424 Eigenvalues --- 0.15445 0.15978 0.16000 0.16010 0.16087 Eigenvalues --- 0.21453 0.21998 0.22478 0.22922 0.24125 Eigenvalues --- 0.24670 0.32155 0.32796 0.34796 0.34854 Eigenvalues --- 0.34948 0.35158 0.35510 0.35696 0.35956 Eigenvalues --- 0.36236 0.36659 0.36872 0.38047 0.39510 Eigenvalues --- 0.43243 0.47430 0.51504 0.53777 0.66154 Eigenvalues --- 1.08281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.68061512D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13266 -1.53478 -0.14223 1.87492 -1.33056 Iteration 1 RMS(Cart)= 0.05857740 RMS(Int)= 0.00468098 Iteration 2 RMS(Cart)= 0.00384639 RMS(Int)= 0.00327508 Iteration 3 RMS(Cart)= 0.00001943 RMS(Int)= 0.00327504 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00327504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80985 0.00009 -0.00032 0.00033 0.00260 2.81245 R2 2.08856 -0.00017 0.00012 -0.00091 -0.00079 2.08777 R3 3.45701 0.00058 -0.00200 0.00047 0.00078 3.45779 R4 2.09205 0.00023 0.00131 0.00053 0.00184 2.09389 R5 2.65929 0.00005 -0.00107 -0.00050 -0.00229 2.65700 R6 2.65440 0.00080 0.00028 0.00314 0.00303 2.65743 R7 2.83959 0.00035 0.00155 0.00073 0.00022 2.83981 R8 2.65394 0.00017 0.00153 0.00045 0.00125 2.65519 R9 2.10152 -0.00010 0.00022 -0.00021 0.00001 2.10154 R10 2.70336 0.00049 0.00096 -0.00175 -0.00351 2.69985 R11 2.10010 -0.00016 0.00185 -0.00110 0.00075 2.10085 R12 2.05695 0.00006 0.00048 0.00009 0.00057 2.05753 R13 2.63641 -0.00026 -0.00169 0.00057 -0.00039 2.63602 R14 2.63681 -0.00022 -0.00152 0.00046 -0.00065 2.63615 R15 2.05929 -0.00003 0.00032 -0.00017 0.00015 2.05944 R16 2.64450 -0.00017 -0.00220 0.00221 0.00116 2.64566 R17 2.05662 -0.00001 -0.00079 0.00071 -0.00007 2.05654 R18 2.05762 0.00001 -0.00077 0.00069 -0.00008 2.05755 R19 3.16051 0.00135 0.00572 0.00169 0.00639 3.16691 R20 2.76098 -0.00064 0.00112 -0.00052 0.00060 2.76159 A1 1.95968 0.00005 -0.00223 0.00085 -0.00017 1.95951 A2 1.91417 -0.00012 0.01142 -0.00039 0.00978 1.92395 A3 1.93158 0.00008 -0.00512 0.00032 -0.00555 1.92603 A4 1.91163 0.00017 -0.00101 0.00152 0.00149 1.91312 A5 1.85712 -0.00010 0.00546 -0.00320 0.00196 1.85907 A6 1.88765 -0.00008 -0.00886 0.00088 -0.00817 1.87948 A7 2.10408 0.00030 0.00882 0.00199 0.00640 2.11048 A8 2.09146 -0.00014 -0.00720 -0.00204 -0.00481 2.08665 A9 2.08759 -0.00015 -0.00160 0.00011 -0.00154 2.08606 A10 2.14877 0.00020 0.01591 0.00105 0.00783 2.15660 A11 2.08454 -0.00013 -0.00167 -0.00008 0.00031 2.08486 A12 2.04983 -0.00007 -0.01419 -0.00094 -0.00809 2.04173 A13 1.93422 0.00004 0.00222 -0.00006 0.00692 1.94114 A14 2.03411 -0.00004 0.00979 0.00042 -0.00614 2.02797 A15 1.94305 0.00000 -0.00932 -0.00053 -0.00727 1.93577 A16 1.79718 -0.00004 -0.01456 0.00115 -0.00855 1.78863 A17 1.90876 -0.00001 0.00221 -0.00067 0.00059 1.90935 A18 1.83752 0.00005 0.00972 -0.00027 0.01501 1.85253 A19 2.09105 -0.00001 -0.00139 -0.00015 -0.00102 2.09003 A20 2.10266 0.00001 0.00273 -0.00004 0.00164 2.10431 A21 2.08946 0.00000 -0.00131 0.00017 -0.00062 2.08884 A22 2.10532 0.00015 0.00223 0.00072 0.00123 2.10655 A23 2.09262 -0.00016 -0.00025 -0.00154 -0.00094 2.09168 A24 2.08524 0.00002 -0.00197 0.00082 -0.00030 2.08495 A25 2.09197 0.00011 -0.00079 -0.00003 -0.00063 2.09133 A26 2.09437 0.00005 -0.00001 0.00069 0.00058 2.09496 A27 2.09683 -0.00016 0.00080 -0.00064 0.00006 2.09689 A28 2.09419 0.00002 -0.00093 -0.00058 -0.00097 2.09323 A29 2.09337 0.00009 0.00015 0.00095 0.00083 2.09420 A30 2.09561 -0.00011 0.00078 -0.00037 0.00014 2.09575 A31 1.68239 0.00014 -0.00971 0.00072 -0.01847 1.66393 A32 1.87784 0.00007 0.00488 0.00071 0.00608 1.88391 A33 1.95991 -0.00021 -0.00638 -0.00064 -0.00588 1.95404 A34 2.13385 -0.00025 -0.00857 -0.00086 -0.02816 2.10570 D1 -2.81398 -0.00006 0.03638 -0.00179 0.03480 -2.77918 D2 0.31602 -0.00006 0.04173 0.00408 0.04609 0.36211 D3 -0.68441 0.00010 0.04164 0.00044 0.04357 -0.64084 D4 2.44558 0.00010 0.04699 0.00630 0.05486 2.50045 D5 1.39682 -0.00002 0.03491 0.00148 0.03617 1.43299 D6 -1.75637 -0.00003 0.04026 0.00734 0.04746 -1.70890 D7 1.01722 -0.00024 0.00026 -0.00308 -0.00630 1.01091 D8 -1.00473 -0.00009 0.00965 -0.00288 0.00590 -0.99883 D9 -3.10795 -0.00015 0.00411 -0.00127 0.00106 -3.10689 D10 1.15328 0.00000 0.01350 -0.00107 0.01327 1.16655 D11 -1.09083 -0.00022 0.00505 -0.00378 -0.00031 -1.09114 D12 -3.11278 -0.00007 0.01444 -0.00358 0.01189 -3.10088 D13 -0.02962 0.00008 0.01687 0.00933 0.02723 -0.00239 D14 3.12298 0.00000 0.01002 0.00588 0.01612 3.13909 D15 3.12354 0.00008 0.01159 0.00349 0.01596 3.13950 D16 -0.00704 0.00000 0.00473 0.00004 0.00485 -0.00220 D17 0.00237 0.00001 -0.00640 -0.00551 -0.01193 -0.00956 D18 -3.13448 0.00002 -0.01127 -0.00030 -0.01172 3.13698 D19 3.13248 0.00001 -0.00101 0.00032 -0.00074 3.13174 D20 -0.00438 0.00002 -0.00589 0.00552 -0.00053 -0.00491 D21 -1.75892 -0.00018 -0.12780 -0.01834 -0.14512 -1.90404 D22 0.28812 -0.00024 -0.13829 -0.01659 -0.15531 0.13280 D23 2.39568 -0.00020 -0.12565 -0.01707 -0.14564 2.25004 D24 1.37187 -0.00010 -0.12108 -0.01495 -0.13422 1.23766 D25 -2.86428 -0.00016 -0.13157 -0.01320 -0.14441 -3.00868 D26 -0.75671 -0.00012 -0.11892 -0.01367 -0.13473 -0.89145 D27 0.01429 -0.00001 -0.00003 -0.00561 -0.00557 0.00872 D28 -3.12444 -0.00002 -0.00255 -0.00162 -0.00398 -3.12842 D29 -3.11692 -0.00009 -0.00648 -0.00888 -0.01606 -3.13297 D30 0.02753 -0.00010 -0.00900 -0.00489 -0.01446 0.01307 D31 0.29954 0.00007 0.19103 0.01390 0.20224 0.50178 D32 2.42053 0.00006 0.18933 0.01490 0.20126 2.62178 D33 -1.86320 0.00006 0.18981 0.01453 0.20404 -1.65916 D34 0.00872 -0.00002 0.00231 -0.00555 -0.00315 0.00557 D35 -3.13787 -0.00004 0.00301 -0.00478 -0.00170 -3.13957 D36 -3.12814 -0.00001 -0.00256 -0.00035 -0.00294 -3.13107 D37 0.00845 -0.00003 -0.00186 0.00042 -0.00148 0.00697 D38 -0.01003 0.00002 -0.00357 0.00563 0.00192 -0.00811 D39 3.13756 0.00002 -0.00315 0.00333 0.00019 3.13775 D40 3.12871 0.00002 -0.00106 0.00165 0.00033 3.12905 D41 -0.00688 0.00002 -0.00063 -0.00065 -0.00140 -0.00828 D42 -0.00153 0.00000 0.00243 -0.00004 0.00246 0.00093 D43 -3.13812 0.00002 0.00173 -0.00081 0.00100 -3.13711 D44 3.13405 0.00000 0.00200 0.00227 0.00420 3.13825 D45 -0.00253 0.00002 0.00130 0.00150 0.00275 0.00021 D46 -0.87171 0.00011 -0.11905 -0.00549 -0.12117 -0.99287 D47 1.08311 0.00019 -0.12013 -0.00453 -0.12487 0.95825 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.239292 0.001800 NO RMS Displacement 0.058993 0.001200 NO Predicted change in Energy=-7.736224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861702 -0.966914 1.186081 2 6 0 -0.418626 -0.512536 0.578388 3 6 0 -0.558715 0.795518 0.082127 4 6 0 0.538526 1.821532 0.122839 5 1 0 -1.396193 -2.420343 0.873677 6 1 0 0.955307 -2.067731 1.191257 7 6 0 -1.503526 -1.403725 0.498914 8 6 0 -1.780449 1.190962 -0.488135 9 1 0 0.314639 2.621142 0.862589 10 6 0 -2.854722 0.303681 -0.556491 11 6 0 -2.714927 -0.998432 -0.061494 12 1 0 -1.892091 2.199424 -0.885914 13 1 0 -3.797293 0.622521 -0.997226 14 1 0 -3.549399 -1.695659 -0.116543 15 16 0 2.281033 -0.233988 0.293652 16 8 0 1.820737 1.357094 0.548760 17 8 0 2.173635 -0.615070 -1.113062 18 1 0 0.692307 2.278017 -0.879107 19 1 0 0.923810 -0.640506 2.243127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488285 0.000000 3 C 2.518426 1.406025 0.000000 4 C 3.001726 2.563501 1.502764 0.000000 5 H 2.703357 2.163922 3.416092 4.722329 0.000000 6 H 1.104801 2.163777 3.423540 4.054823 2.398904 7 C 2.501461 1.406251 2.429619 3.835842 1.088798 8 C 3.800051 2.427743 1.405065 2.479627 3.878622 9 H 3.643909 3.230849 2.169048 1.112085 5.323874 10 C 4.296834 2.808688 2.433389 3.778821 3.404849 11 C 3.788102 2.432805 2.808582 4.309423 2.153007 12 H 4.679983 3.416139 2.164704 2.658624 4.968332 13 H 5.385106 3.896961 3.418087 4.635892 4.304019 14 H 4.656792 3.418252 3.897387 5.398061 2.478306 15 S 1.829784 2.728886 3.028002 2.700124 4.317240 16 O 2.593634 2.917386 2.488957 1.428698 4.972246 17 O 2.670396 3.096987 3.299087 3.184032 4.466521 18 H 3.850101 3.338510 2.164909 1.111721 5.432188 19 H 1.108038 2.142398 2.988306 3.271956 3.228874 6 7 8 9 10 6 H 0.000000 7 C 2.639338 0.000000 8 C 4.574253 2.789865 0.000000 9 H 4.743839 4.431426 2.873893 0.000000 10 C 4.816071 2.419679 1.394992 4.174836 0.000000 11 C 4.022860 1.394924 2.418412 4.809731 1.400022 12 H 5.534521 3.879615 1.089811 2.846887 2.151515 13 H 5.883376 3.406680 2.156377 4.935725 1.088276 14 H 4.705439 2.156295 3.405855 5.875735 2.161826 15 S 2.434308 3.966523 4.374620 3.513141 5.233337 16 O 3.590431 4.321496 3.751172 1.991141 4.918453 17 O 2.984029 4.091693 4.391704 4.222811 5.141814 18 H 4.820902 4.502871 2.729298 1.814903 4.072284 19 H 1.773245 3.084923 4.257591 3.593790 4.796526 11 12 13 14 15 11 C 0.000000 12 H 3.403381 0.000000 13 H 2.162081 2.475643 0.000000 14 H 1.088807 4.302357 2.492190 0.000000 15 S 5.066569 4.972709 6.272640 6.024838 0.000000 16 O 5.147151 4.068526 5.872983 6.212913 1.675856 17 O 5.015057 4.950061 6.098936 5.908793 1.461370 18 H 4.797171 2.585602 4.786557 5.862054 3.195244 19 H 4.322014 5.077933 5.863782 5.166333 2.409930 16 17 18 19 16 O 0.000000 17 O 2.603002 0.000000 18 H 2.039671 3.258684 0.000000 19 H 2.768711 3.581440 4.280154 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764100 -1.240892 0.777192 2 6 0 -0.529622 -0.621016 0.380926 3 6 0 -0.630793 0.764694 0.165337 4 6 0 0.523600 1.715187 0.314466 5 1 0 -1.590580 -2.506992 0.376429 6 1 0 0.794394 -2.323261 0.557771 7 6 0 -1.666860 -1.432278 0.219419 8 6 0 -1.866784 1.316940 -0.210902 9 1 0 0.401670 2.358630 1.213268 10 6 0 -2.992392 0.506830 -0.361674 11 6 0 -2.891266 -0.872799 -0.146126 12 1 0 -1.949535 2.388470 -0.391634 13 1 0 -3.945230 0.946507 -0.649996 14 1 0 -3.766218 -1.509521 -0.266725 15 16 0 2.152931 -0.403333 -0.070011 16 8 0 1.805105 1.121872 0.531035 17 8 0 1.919514 -0.489502 -1.510044 18 1 0 0.628449 2.356709 -0.587409 19 1 0 0.923287 -1.136169 1.868723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0509036 0.7663073 0.6443939 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 344.2106064433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.011980 0.001976 0.000527 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776223961649E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188174 -0.000783867 -0.000864174 2 6 0.000522328 -0.000298249 0.000222824 3 6 -0.001055160 0.000168966 0.000572198 4 6 0.000133354 0.001108743 -0.000573309 5 1 0.000004419 0.000139740 0.000035283 6 1 -0.000219729 0.000104680 0.000012733 7 6 -0.000322397 -0.000059007 -0.000238569 8 6 -0.000735758 -0.000378546 -0.000276292 9 1 -0.000157994 -0.000029533 -0.000178877 10 6 0.000399272 -0.000113124 0.000238954 11 6 0.000519974 0.000301910 0.000162792 12 1 0.000043051 -0.000006580 0.000145826 13 1 0.000003663 -0.000118833 -0.000014489 14 1 0.000008866 0.000079934 -0.000075655 15 16 0.000177471 -0.002356984 0.000685227 16 8 0.000670508 0.002357085 -0.000309680 17 8 0.000143793 0.000245850 0.000164523 18 1 0.000023519 -0.000059894 0.000084499 19 1 0.000028992 -0.000302291 0.000206186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357085 RMS 0.000577282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418494 RMS 0.000385462 Search for a local minimum. Step number 13 out of a maximum of 111 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 12 13 DE= -1.31D-04 DEPred=-7.74D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 2.7879D+00 1.6244D+00 Trust test= 1.69D+00 RLast= 5.41D-01 DXMaxT set to 1.66D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.01210 0.01341 0.01464 0.01769 Eigenvalues --- 0.01785 0.02030 0.02060 0.02167 0.02385 Eigenvalues --- 0.02974 0.04845 0.05770 0.06718 0.07098 Eigenvalues --- 0.08032 0.09818 0.11267 0.11980 0.12401 Eigenvalues --- 0.14998 0.15892 0.16000 0.16002 0.16075 Eigenvalues --- 0.20240 0.21849 0.22009 0.22520 0.24088 Eigenvalues --- 0.24681 0.29136 0.33333 0.34795 0.34855 Eigenvalues --- 0.34926 0.35162 0.35261 0.35787 0.35914 Eigenvalues --- 0.36253 0.36492 0.36971 0.37430 0.40361 Eigenvalues --- 0.42814 0.44175 0.51499 0.51769 0.65521 Eigenvalues --- 1.08439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.45680871D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26582 0.43193 -2.27780 1.61022 -0.03017 Iteration 1 RMS(Cart)= 0.01855253 RMS(Int)= 0.00452826 Iteration 2 RMS(Cart)= 0.00049988 RMS(Int)= 0.00450405 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00450405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00450405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81245 -0.00036 -0.00278 0.00104 -0.00565 2.80680 R2 2.08777 -0.00012 0.00027 -0.00086 -0.00059 2.08719 R3 3.45779 -0.00001 0.00617 -0.00012 0.00263 3.46042 R4 2.09389 0.00011 -0.00113 0.00066 -0.00047 2.09342 R5 2.65700 0.00080 0.00224 -0.00027 0.00267 2.65967 R6 2.65743 -0.00018 -0.00324 0.00231 -0.00046 2.65697 R7 2.83981 0.00133 -0.00222 0.00370 0.00448 2.84429 R8 2.65519 0.00026 -0.00202 0.00053 -0.00050 2.65469 R9 2.10154 -0.00011 -0.00169 -0.00012 -0.00181 2.09972 R10 2.69985 0.00108 0.00307 -0.00114 0.00609 2.70594 R11 2.10085 -0.00010 0.00145 -0.00105 0.00040 2.10124 R12 2.05753 -0.00012 0.00041 -0.00039 0.00002 2.05755 R13 2.63602 -0.00060 0.00080 -0.00098 -0.00117 2.63485 R14 2.63615 -0.00045 0.00129 -0.00097 -0.00016 2.63599 R15 2.05944 -0.00006 0.00027 -0.00049 -0.00022 2.05923 R16 2.64566 -0.00050 0.00163 -0.00407 -0.00393 2.64173 R17 2.05654 -0.00003 -0.00024 -0.00008 -0.00032 2.05622 R18 2.05755 -0.00005 0.00007 -0.00022 -0.00015 2.05739 R19 3.16691 0.00242 0.01442 0.00365 0.01967 3.18658 R20 2.76159 -0.00023 -0.00221 0.00046 -0.00175 2.75984 A1 1.95951 0.00001 -0.00299 0.00185 -0.00251 1.95700 A2 1.92395 -0.00011 0.00404 0.00165 0.00683 1.93078 A3 1.92603 -0.00004 0.00271 -0.00369 0.00002 1.92605 A4 1.91312 0.00027 -0.00769 0.00383 -0.00484 1.90828 A5 1.85907 -0.00013 0.00943 -0.00583 0.00363 1.86270 A6 1.87948 0.00001 -0.00586 0.00199 -0.00339 1.87609 A7 2.11048 0.00067 -0.00519 0.00490 0.00493 2.11541 A8 2.08665 -0.00059 0.00547 -0.00435 -0.00424 2.08241 A9 2.08606 -0.00008 -0.00048 -0.00055 -0.00070 2.08536 A10 2.15660 0.00015 -0.01244 0.00226 0.00206 2.15865 A11 2.08486 -0.00035 0.00226 -0.00134 -0.00197 2.08289 A12 2.04173 0.00020 0.01009 -0.00093 -0.00020 2.04153 A13 1.94114 0.00005 0.00367 -0.00071 -0.00333 1.93781 A14 2.02797 -0.00034 -0.00772 -0.00384 0.01121 2.03918 A15 1.93577 0.00000 0.00323 -0.00112 -0.00186 1.93392 A16 1.78863 0.00005 0.00874 0.00057 0.00279 1.79142 A17 1.90935 -0.00003 0.00128 -0.00139 0.00124 1.91059 A18 1.85253 0.00029 -0.00911 0.00688 -0.01020 1.84233 A19 2.09003 -0.00006 0.00024 0.00009 -0.00029 2.08974 A20 2.10431 0.00004 -0.00043 0.00017 0.00100 2.10530 A21 2.08884 0.00002 0.00018 -0.00025 -0.00070 2.08814 A22 2.10655 0.00001 -0.00182 0.00092 0.00138 2.10793 A23 2.09168 -0.00008 0.00164 -0.00151 -0.00102 2.09066 A24 2.08495 0.00007 0.00018 0.00060 -0.00036 2.08458 A25 2.09133 0.00016 -0.00032 0.00062 0.00008 2.09141 A26 2.09496 0.00003 -0.00136 0.00148 0.00023 2.09519 A27 2.09689 -0.00018 0.00168 -0.00210 -0.00031 2.09658 A28 2.09323 0.00022 0.00078 0.00018 0.00020 2.09343 A29 2.09420 -0.00003 -0.00194 0.00158 0.00002 2.09422 A30 2.09575 -0.00020 0.00116 -0.00176 -0.00022 2.09553 A31 1.66393 0.00068 0.01124 -0.00031 0.02372 1.68765 A32 1.88391 -0.00005 0.00257 -0.00076 0.00108 1.88500 A33 1.95404 -0.00056 -0.01373 -0.00326 -0.01851 1.93553 A34 2.10570 -0.00044 -0.00791 -0.00686 0.01171 2.11741 D1 -2.77918 0.00001 -0.00894 0.00277 -0.00632 -2.78550 D2 0.36211 -0.00008 -0.01340 0.01153 -0.00198 0.36013 D3 -0.64084 0.00028 -0.01767 0.01019 -0.00939 -0.65024 D4 2.50045 0.00020 -0.02213 0.01895 -0.00505 2.49540 D5 1.43299 0.00019 -0.02066 0.01138 -0.00928 1.42371 D6 -1.70890 0.00011 -0.02511 0.02014 -0.00493 -1.71384 D7 1.01091 -0.00048 -0.02721 -0.00985 -0.03296 0.97795 D8 -0.99883 -0.00013 -0.01775 -0.00601 -0.02282 -1.02165 D9 -3.10689 -0.00035 -0.03315 -0.00375 -0.03484 3.14146 D10 1.16655 -0.00001 -0.02369 0.00009 -0.02469 1.14186 D11 -1.09114 -0.00036 -0.02934 -0.00755 -0.03491 -1.12605 D12 -3.10088 -0.00002 -0.01988 -0.00371 -0.02476 -3.12564 D13 -0.00239 0.00012 0.00244 0.02114 0.02212 0.01973 D14 3.13909 -0.00013 0.00006 0.00556 0.00550 -3.13859 D15 3.13950 0.00021 0.00670 0.01238 0.01777 -3.12591 D16 -0.00220 -0.00004 0.00432 -0.00321 0.00115 -0.00104 D17 -0.00956 0.00010 -0.00048 -0.00356 -0.00422 -0.01378 D18 3.13698 0.00008 0.00042 -0.00570 -0.00543 3.13155 D19 3.13174 0.00001 -0.00513 0.00509 0.00005 3.13178 D20 -0.00491 -0.00001 -0.00423 0.00294 -0.00116 -0.00607 D21 -1.90404 -0.00036 0.06494 -0.05295 0.01059 -1.89345 D22 0.13280 -0.00049 0.07387 -0.05535 0.01944 0.15225 D23 2.25004 -0.00035 0.05842 -0.04990 0.01260 2.26264 D24 1.23766 -0.00011 0.06704 -0.03772 0.02685 1.26450 D25 -3.00868 -0.00024 0.07597 -0.04013 0.03570 -2.97299 D26 -0.89145 -0.00011 0.06052 -0.03468 0.02885 -0.86259 D27 0.00872 0.00007 -0.00122 0.00137 0.00000 0.00872 D28 -3.12842 0.00003 0.00080 -0.00054 0.00007 -3.12836 D29 -3.13297 -0.00017 -0.00284 -0.01320 -0.01552 3.13469 D30 0.01307 -0.00021 -0.00081 -0.01510 -0.01545 -0.00238 D31 0.50178 -0.00023 -0.13723 0.05537 -0.07834 0.42344 D32 2.62178 -0.00032 -0.13071 0.05273 -0.07412 2.54766 D33 -1.65916 -0.00023 -0.12963 0.05403 -0.07542 -1.73459 D34 0.00557 0.00004 0.00092 -0.00078 0.00002 0.00559 D35 -3.13957 -0.00001 0.00175 -0.00187 -0.00017 -3.13974 D36 -3.13107 0.00002 0.00182 -0.00293 -0.00119 -3.13227 D37 0.00697 -0.00003 0.00265 -0.00401 -0.00138 0.00560 D38 -0.00811 -0.00005 -0.00208 0.00078 -0.00116 -0.00927 D39 3.13775 0.00000 -0.00254 0.00132 -0.00119 3.13656 D40 3.12905 -0.00001 -0.00409 0.00267 -0.00123 3.12782 D41 -0.00828 0.00004 -0.00455 0.00321 -0.00126 -0.00954 D42 0.00093 -0.00001 0.00224 -0.00108 0.00114 0.00207 D43 -3.13711 0.00004 0.00142 -0.00001 0.00132 -3.13579 D44 3.13825 -0.00005 0.00269 -0.00161 0.00117 3.13942 D45 0.00021 0.00000 0.00187 -0.00054 0.00135 0.00157 D46 -0.99287 0.00036 0.11117 -0.02599 0.08093 -0.91195 D47 0.95825 0.00048 0.11564 -0.02783 0.08814 1.04639 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.100345 0.001800 NO RMS Displacement 0.018618 0.001200 NO Predicted change in Energy=-1.667568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854561 -0.967163 1.190237 2 6 0 -0.419266 -0.509739 0.578492 3 6 0 -0.563508 0.802044 0.089304 4 6 0 0.536796 1.828702 0.116350 5 1 0 -1.391155 -2.422002 0.860573 6 1 0 0.943551 -2.068062 1.191868 7 6 0 -1.501193 -1.403482 0.491767 8 6 0 -1.787101 1.194302 -0.478511 9 1 0 0.327508 2.617669 0.870227 10 6 0 -2.857987 0.303486 -0.552068 11 6 0 -2.713312 -0.999372 -0.066396 12 1 0 -1.902764 2.204355 -0.870755 13 1 0 -3.801961 0.621353 -0.990073 14 1 0 -3.544899 -1.699472 -0.126798 15 16 0 2.288731 -0.244238 0.310618 16 8 0 1.839312 1.370468 0.495659 17 8 0 2.210169 -0.649588 -1.090243 18 1 0 0.664942 2.296736 -0.884106 19 1 0 0.913331 -0.641008 2.247292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485296 0.000000 3 C 2.520529 1.407439 0.000000 4 C 3.011822 2.568256 1.505133 0.000000 5 H 2.696010 2.163535 3.416771 4.726451 0.000000 6 H 1.104491 2.159137 3.424088 4.062875 2.384508 7 C 2.495558 1.406009 2.430139 3.839447 1.088811 8 C 3.799346 2.427341 1.404799 2.481294 3.876541 9 H 3.637473 3.228538 2.168004 1.111126 5.324675 10 C 4.293389 2.808355 2.434041 3.781220 3.402269 11 C 3.782840 2.432749 2.809093 4.312146 2.152033 12 H 4.680711 3.415756 2.163746 2.658373 4.966127 13 H 5.381481 3.896459 3.418375 4.637530 4.301034 14 H 4.650387 3.417964 3.897817 5.400682 2.477007 15 S 1.831173 2.734136 3.046137 2.721046 4.311225 16 O 2.629961 2.939935 2.502354 1.431922 4.995188 17 O 2.671912 3.117397 3.345422 3.224587 4.462809 18 H 3.871937 3.345296 2.165807 1.111931 5.434880 19 H 1.107789 2.139613 2.986698 3.283620 3.225768 6 7 8 9 10 6 H 0.000000 7 C 2.628418 0.000000 8 C 4.570519 2.787771 0.000000 9 H 4.736986 4.433625 2.883858 0.000000 10 C 4.808039 2.417482 1.394906 4.186376 0.000000 11 C 4.012228 1.394304 2.416591 4.817347 1.397943 12 H 5.532582 3.877398 1.089697 2.859363 2.151120 13 H 5.874837 3.404313 2.156300 4.949597 1.088107 14 H 4.692645 2.155682 3.404040 5.884496 2.159755 15 S 2.431553 3.967390 4.393691 3.514266 5.247183 16 O 3.620854 4.342095 3.759111 1.995336 4.929585 17 O 2.970593 4.104305 4.444358 4.250038 5.184997 18 H 4.841359 4.502975 2.718893 1.815088 4.061321 19 H 1.775194 3.081098 4.253316 3.585871 4.790755 11 12 13 14 15 11 C 0.000000 12 H 3.401154 0.000000 13 H 2.159881 2.475294 0.000000 14 H 1.088726 4.299993 2.489489 0.000000 15 S 5.072751 4.995986 6.287891 6.028289 0.000000 16 O 5.163181 4.070085 5.881543 6.229102 1.686266 17 O 5.040960 5.010927 6.145815 5.928852 1.460442 18 H 4.790154 2.569402 4.771935 5.853713 3.243548 19 H 4.316726 5.074318 5.857310 5.160665 2.408290 16 17 18 19 16 O 0.000000 17 O 2.594850 0.000000 18 H 2.034913 3.333324 0.000000 19 H 2.823419 3.580642 4.300895 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756822 -1.233335 0.786873 2 6 0 -0.532539 -0.616769 0.382523 3 6 0 -0.642784 0.770243 0.170554 4 6 0 0.509263 1.729427 0.305391 5 1 0 -1.580802 -2.509335 0.367576 6 1 0 0.787370 -2.315424 0.567671 7 6 0 -1.663642 -1.434654 0.213605 8 6 0 -1.882334 1.312417 -0.207627 9 1 0 0.397924 2.361270 1.212573 10 6 0 -3.001320 0.494385 -0.364014 11 6 0 -2.890430 -0.883205 -0.153788 12 1 0 -1.972946 2.383643 -0.385687 13 1 0 -3.956795 0.927589 -0.652766 14 1 0 -3.760050 -1.525967 -0.280056 15 16 0 2.158699 -0.405152 -0.051012 16 8 0 1.810076 1.156891 0.480001 17 8 0 1.956116 -0.522679 -1.492552 18 1 0 0.588124 2.380665 -0.592418 19 1 0 0.910250 -1.124760 1.878600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0442349 0.7629543 0.6388852 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 343.7386951625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004831 0.001283 -0.001477 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775856426920E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002247719 0.001144956 -0.000677904 2 6 -0.000874276 0.001536506 -0.000556812 3 6 0.001462064 -0.000776463 -0.000181361 4 6 0.001122974 -0.001104213 -0.000418536 5 1 0.000024857 0.000033074 0.000025985 6 1 0.000080955 -0.000266995 0.000273462 7 6 -0.000023964 -0.000392294 0.000191587 8 6 -0.000223186 0.000274720 -0.000095800 9 1 0.000053342 0.000116438 0.000076737 10 6 -0.000017693 0.001266758 -0.000182869 11 6 -0.000035603 -0.001048127 0.000367941 12 1 -0.000014830 0.000118239 0.000066894 13 1 -0.000121674 0.000054571 -0.000148761 14 1 -0.000097174 -0.000104584 -0.000056599 15 16 -0.001884079 0.002935771 -0.000168079 16 8 -0.001581927 -0.002512335 0.000813126 17 8 0.000032481 -0.000685112 0.000005564 18 1 -0.000130112 -0.000103892 0.000172746 19 1 -0.000019873 -0.000487020 0.000492680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935771 RMS 0.000856618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730464 RMS 0.000480598 Search for a local minimum. Step number 14 out of a maximum of 111 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 12 13 14 DE= 3.68D-05 DEPred=-1.67D-04 R=-2.20D-01 Trust test=-2.20D-01 RLast= 2.10D-01 DXMaxT set to 8.29D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.01201 0.01294 0.01437 0.01662 Eigenvalues --- 0.01774 0.01935 0.02032 0.02062 0.02169 Eigenvalues --- 0.02407 0.04882 0.05715 0.06690 0.07378 Eigenvalues --- 0.08092 0.09774 0.11203 0.12041 0.12468 Eigenvalues --- 0.15102 0.15770 0.16000 0.16002 0.16072 Eigenvalues --- 0.20679 0.21985 0.22074 0.22516 0.24049 Eigenvalues --- 0.24685 0.28932 0.34646 0.34845 0.34860 Eigenvalues --- 0.34958 0.35130 0.35313 0.35736 0.35904 Eigenvalues --- 0.36214 0.36560 0.36935 0.37313 0.40252 Eigenvalues --- 0.41747 0.44950 0.51520 0.52459 0.65522 Eigenvalues --- 1.08551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.28401109D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57790 1.64257 -1.36392 -1.06574 1.20918 Iteration 1 RMS(Cart)= 0.03132779 RMS(Int)= 0.00418924 Iteration 2 RMS(Cart)= 0.00081415 RMS(Int)= 0.00413518 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00413518 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00413518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80680 0.00101 0.00412 0.00082 0.00119 2.80800 R2 2.08719 0.00027 0.00220 -0.00071 0.00149 2.08868 R3 3.46042 -0.00155 -0.00120 -0.00184 -0.00624 3.45417 R4 2.09342 0.00033 0.00179 0.00048 0.00226 2.09568 R5 2.65967 -0.00105 -0.00211 0.00049 -0.00112 2.65856 R6 2.65697 0.00037 0.00067 -0.00090 0.00019 2.65717 R7 2.84429 -0.00124 -0.00565 0.00378 0.00092 2.84521 R8 2.65469 0.00029 -0.00099 0.00128 0.00119 2.65588 R9 2.09972 0.00012 -0.00053 0.00014 -0.00039 2.09933 R10 2.70594 -0.00185 -0.00241 -0.00233 -0.00080 2.70514 R11 2.10124 -0.00021 0.00123 -0.00087 0.00036 2.10160 R12 2.05755 -0.00002 0.00099 -0.00094 0.00004 2.05760 R13 2.63485 0.00033 0.00138 -0.00133 -0.00086 2.63399 R14 2.63599 -0.00006 0.00097 -0.00143 -0.00089 2.63510 R15 2.05923 0.00009 0.00045 -0.00031 0.00014 2.05937 R16 2.64173 0.00134 0.00357 -0.00136 0.00086 2.64259 R17 2.05622 0.00018 -0.00011 0.00021 0.00010 2.05633 R18 2.05739 0.00014 0.00012 -0.00010 0.00002 2.05742 R19 3.18658 -0.00273 0.00616 0.00164 0.00945 3.19603 R20 2.75984 0.00018 -0.00097 0.00089 -0.00008 2.75976 A1 1.95700 0.00020 -0.00508 0.00235 -0.00403 1.95297 A2 1.93078 -0.00031 0.00732 0.00197 0.01038 1.94117 A3 1.92605 0.00011 -0.00212 -0.00389 -0.00512 1.92093 A4 1.90828 0.00009 -0.00238 0.00364 0.00051 1.90879 A5 1.86270 -0.00035 0.00685 -0.00744 -0.00058 1.86212 A6 1.87609 0.00027 -0.00500 0.00316 -0.00152 1.87457 A7 2.11541 -0.00045 -0.00559 0.00583 0.00482 2.12022 A8 2.08241 0.00024 0.00596 -0.00587 -0.00468 2.07773 A9 2.08536 0.00021 -0.00055 0.00002 -0.00016 2.08520 A10 2.15865 -0.00015 -0.01044 0.00263 0.00349 2.16215 A11 2.08289 0.00042 0.00323 -0.00084 -0.00026 2.08263 A12 2.04153 -0.00027 0.00712 -0.00195 -0.00338 2.03815 A13 1.93781 -0.00008 0.00874 -0.00140 0.00140 1.93921 A14 2.03918 0.00008 -0.01820 -0.00413 -0.00143 2.03776 A15 1.93392 0.00002 0.00166 -0.00105 -0.00286 1.93106 A16 1.79142 -0.00004 0.00360 -0.00054 -0.00305 1.78837 A17 1.91059 0.00000 0.00131 -0.00143 0.00111 1.91169 A18 1.84233 0.00002 0.00339 0.00898 0.00515 1.84748 A19 2.08974 0.00004 0.00041 -0.00054 -0.00068 2.08905 A20 2.10530 -0.00017 -0.00062 0.00011 0.00061 2.10591 A21 2.08814 0.00012 0.00020 0.00044 0.00008 2.08822 A22 2.10793 -0.00013 -0.00167 0.00003 0.00043 2.10837 A23 2.09066 0.00003 0.00104 -0.00081 -0.00081 2.08985 A24 2.08458 0.00009 0.00062 0.00080 0.00038 2.08496 A25 2.09141 -0.00016 -0.00034 0.00015 -0.00040 2.09101 A26 2.09519 0.00005 -0.00055 0.00102 0.00058 2.09577 A27 2.09658 0.00011 0.00090 -0.00119 -0.00019 2.09639 A28 2.09343 -0.00017 -0.00002 0.00051 -0.00021 2.09321 A29 2.09422 0.00009 -0.00063 0.00078 0.00050 2.09472 A30 2.09553 0.00008 0.00066 -0.00129 -0.00029 2.09524 A31 1.68765 -0.00016 -0.01108 0.00055 0.00125 1.68890 A32 1.88500 -0.00004 0.00584 -0.00149 0.00382 1.88882 A33 1.93553 0.00061 -0.00573 -0.00242 -0.00959 1.92593 A34 2.11741 0.00052 -0.02833 -0.00676 -0.01085 2.10655 D1 -2.78550 -0.00005 0.01389 0.00930 0.02316 -2.76234 D2 0.36013 -0.00001 0.01366 0.01469 0.02832 0.38846 D3 -0.65024 -0.00002 0.01291 0.01705 0.02847 -0.62177 D4 2.49540 0.00002 0.01268 0.02244 0.03363 2.52903 D5 1.42371 0.00019 0.01003 0.01974 0.02986 1.45357 D6 -1.71384 0.00023 0.00980 0.02513 0.03502 -1.67882 D7 0.97795 0.00021 -0.01460 -0.01193 -0.02285 0.95510 D8 -1.02165 -0.00037 -0.00563 -0.00910 -0.01399 -1.03563 D9 3.14146 0.00031 -0.01737 -0.00512 -0.02052 3.12093 D10 1.14186 -0.00027 -0.00840 -0.00229 -0.01166 1.13020 D11 -1.12605 0.00010 -0.01332 -0.01031 -0.02176 -1.14781 D12 -3.12564 -0.00049 -0.00435 -0.00748 -0.01290 -3.13854 D13 0.01973 -0.00006 0.00060 0.01758 0.01696 0.03669 D14 -3.13859 0.00015 0.00319 0.00553 0.00861 -3.12998 D15 -3.12591 -0.00010 0.00065 0.01217 0.01176 -3.11415 D16 -0.00104 0.00012 0.00324 0.00012 0.00342 0.00238 D17 -0.01378 -0.00006 -0.00179 -0.00245 -0.00441 -0.01820 D18 3.13155 -0.00009 0.00018 -0.00624 -0.00624 3.12531 D19 3.13178 -0.00002 -0.00227 0.00283 0.00063 3.13241 D20 -0.00607 -0.00005 -0.00030 -0.00096 -0.00120 -0.00727 D21 -1.89345 0.00019 -0.01342 -0.05583 -0.07060 -1.96404 D22 0.15225 0.00013 -0.01459 -0.06048 -0.07452 0.07772 D23 2.26264 0.00023 -0.02236 -0.05233 -0.07099 2.19165 D24 1.26450 -0.00003 -0.01621 -0.04405 -0.06247 1.20203 D25 -2.97299 -0.00009 -0.01739 -0.04870 -0.06640 -3.03938 D26 -0.86259 0.00001 -0.02515 -0.04055 -0.06287 -0.92546 D27 0.00872 -0.00009 -0.00401 0.00131 -0.00284 0.00587 D28 -3.12836 -0.00013 -0.00087 -0.00291 -0.00392 -3.13228 D29 3.13469 0.00011 -0.00095 -0.00990 -0.01054 3.12415 D30 -0.00238 0.00007 0.00220 -0.01412 -0.01162 -0.01400 D31 0.42344 0.00035 0.00719 0.06514 0.07598 0.49942 D32 2.54766 0.00027 0.01042 0.06060 0.07469 2.62235 D33 -1.73459 0.00025 0.01412 0.06216 0.07659 -1.65800 D34 0.00559 -0.00004 -0.00198 0.00040 -0.00167 0.00392 D35 -3.13974 -0.00002 -0.00076 -0.00068 -0.00147 -3.14120 D36 -3.13227 -0.00007 -0.00002 -0.00339 -0.00349 -3.13576 D37 0.00560 -0.00005 0.00121 -0.00447 -0.00329 0.00230 D38 -0.00927 0.00001 0.00178 -0.00188 -0.00001 -0.00927 D39 3.13656 0.00006 -0.00064 0.00163 0.00103 3.13759 D40 3.12782 0.00004 -0.00136 0.00231 0.00107 3.12889 D41 -0.00954 0.00009 -0.00377 0.00583 0.00210 -0.00743 D42 0.00207 0.00006 0.00124 0.00102 0.00227 0.00434 D43 -3.13579 0.00004 0.00003 0.00210 0.00207 -3.13372 D44 3.13942 0.00001 0.00366 -0.00249 0.00124 3.14066 D45 0.00157 -0.00001 0.00244 -0.00141 0.00104 0.00260 D46 -0.91195 -0.00072 0.00703 -0.03250 -0.02958 -0.94153 D47 1.04639 -0.00066 0.00694 -0.03458 -0.02749 1.01890 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.129364 0.001800 NO RMS Displacement 0.031360 0.001200 NO Predicted change in Energy=-2.566547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853788 -0.979028 1.179917 2 6 0 -0.418935 -0.512774 0.571013 3 6 0 -0.564338 0.800418 0.087683 4 6 0 0.539143 1.824701 0.095507 5 1 0 -1.391728 -2.424192 0.853319 6 1 0 0.944968 -2.080188 1.152065 7 6 0 -1.502999 -1.404455 0.488197 8 6 0 -1.793071 1.197660 -0.466979 9 1 0 0.312381 2.651689 0.801771 10 6 0 -2.865780 0.309416 -0.535997 11 6 0 -2.718461 -0.996782 -0.058857 12 1 0 -1.910406 2.210618 -0.851354 13 1 0 -3.813086 0.630568 -0.964446 14 1 0 -3.551123 -1.695771 -0.117511 15 16 0 2.298705 -0.229962 0.347918 16 8 0 1.825822 1.382390 0.540485 17 8 0 2.258958 -0.605801 -1.062734 18 1 0 0.696407 2.239342 -0.924370 19 1 0 0.895512 -0.682864 2.247811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485928 0.000000 3 C 2.523982 1.406849 0.000000 4 C 3.022556 2.570566 1.505619 0.000000 5 H 2.690262 2.163225 3.415975 4.728175 0.000000 6 H 1.105280 2.157462 3.421814 4.065608 2.380701 7 C 2.492772 1.406111 2.429601 3.840833 1.088834 8 C 3.802117 2.427191 1.405430 2.479676 3.875832 9 H 3.690287 3.256055 2.169277 1.110917 5.354551 10 C 4.294140 2.808651 2.434480 3.779999 3.402300 11 C 3.780984 2.432862 2.809207 4.312375 2.151694 12 H 4.684087 3.415330 2.163874 2.654386 4.965522 13 H 5.382268 3.896810 3.419091 4.635877 4.301024 14 H 4.647610 3.418208 3.897941 5.400868 2.477114 15 S 1.827870 2.741408 3.053919 2.716875 4.323121 16 O 2.632492 2.937943 2.501317 1.431498 4.994052 17 O 2.672692 3.138294 3.357367 3.194781 4.506142 18 H 3.848467 3.324801 2.164309 1.112119 5.410087 19 H 1.108986 2.137371 2.999574 3.323747 3.195043 6 7 8 9 10 6 H 0.000000 7 C 2.624858 0.000000 8 C 4.567543 2.787024 0.000000 9 H 4.786808 4.454911 2.856020 0.000000 10 C 4.804328 2.417333 1.394434 4.168522 0.000000 11 C 4.007594 1.393848 2.416295 4.820583 1.398399 12 H 5.529726 3.876742 1.089769 2.805021 2.150991 13 H 5.870852 3.404114 2.156276 4.921781 1.088162 14 H 4.687689 2.155588 3.403647 5.888306 2.160000 15 S 2.429525 3.981465 4.409624 3.529218 5.267271 16 O 3.624828 4.341691 3.761049 1.992459 4.931654 17 O 2.967444 4.146752 4.475078 4.228094 5.232400 18 H 4.799137 4.484416 2.737117 1.815783 4.069966 19 H 1.776406 3.061011 4.258513 3.681075 4.783464 11 12 13 14 15 11 C 0.000000 12 H 3.401238 0.000000 13 H 2.160223 2.475791 0.000000 14 H 1.088739 4.300041 2.489534 0.000000 15 S 5.091702 5.011117 6.310055 6.048612 0.000000 16 O 5.164317 4.072170 5.884499 6.230535 1.691265 17 O 5.092674 5.035920 6.197417 5.986528 1.460401 18 H 4.783611 2.607993 4.788035 5.846165 3.206796 19 H 4.298844 5.084313 5.849325 5.137440 2.404925 16 17 18 19 16 O 0.000000 17 O 2.590525 0.000000 18 H 2.038565 3.248931 0.000000 19 H 2.836496 3.581149 4.317599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750720 -1.252099 0.752658 2 6 0 -0.537224 -0.623495 0.360181 3 6 0 -0.646935 0.765117 0.162842 4 6 0 0.508306 1.723486 0.280463 5 1 0 -1.588800 -2.513792 0.337580 6 1 0 0.779157 -2.327255 0.497952 7 6 0 -1.671586 -1.437625 0.194156 8 6 0 -1.890730 1.313492 -0.194218 9 1 0 0.381494 2.397638 1.154291 10 6 0 -3.012550 0.499486 -0.347061 11 6 0 -2.901020 -0.881098 -0.154532 12 1 0 -1.981389 2.387174 -0.357270 13 1 0 -3.970717 0.937003 -0.620176 14 1 0 -3.772709 -1.521223 -0.280030 15 16 0 2.166959 -0.405274 -0.033638 16 8 0 1.798984 1.151105 0.516505 17 8 0 1.999525 -0.484630 -1.482238 18 1 0 0.609974 2.330523 -0.645809 19 1 0 0.889691 -1.181076 1.850607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0592777 0.7582666 0.6344576 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 343.5807825036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004611 0.001803 -0.000487 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776347104461E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001715637 0.001031523 -0.000079956 2 6 -0.000446030 0.001704262 -0.000579978 3 6 0.001358398 -0.000636334 -0.000447616 4 6 0.001541731 -0.001341233 -0.000271982 5 1 -0.000010486 -0.000023254 -0.000032726 6 1 0.000253507 -0.000091069 0.000261718 7 6 -0.000238349 -0.000545922 0.000343730 8 6 0.000012339 0.000370595 0.000076100 9 1 0.000068279 0.000220827 0.000090677 10 6 -0.000070171 0.000931894 -0.000213956 11 6 -0.000268156 -0.000822152 0.000180476 12 1 -0.000011763 0.000066824 0.000013363 13 1 -0.000099237 0.000060754 -0.000098571 14 1 -0.000089458 -0.000085069 -0.000021170 15 16 -0.001715138 0.004357384 -0.000152449 16 8 -0.001753202 -0.003514661 0.000868636 17 8 -0.000062451 -0.000992496 -0.000348685 18 1 -0.000236533 -0.000061234 0.000186560 19 1 0.000051084 -0.000630639 0.000225831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004357384 RMS 0.000995667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003677413 RMS 0.000567046 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -4.91D-05 DEPred=-2.57D-05 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.3940D+00 7.0697D-01 Trust test= 1.91D+00 RLast= 2.36D-01 DXMaxT set to 8.29D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00854 0.01365 0.01496 0.01610 Eigenvalues --- 0.01785 0.01820 0.02042 0.02067 0.02186 Eigenvalues --- 0.02410 0.04984 0.05552 0.06632 0.07307 Eigenvalues --- 0.08337 0.09843 0.11439 0.12221 0.12466 Eigenvalues --- 0.15551 0.15938 0.16000 0.16019 0.16173 Eigenvalues --- 0.20600 0.21956 0.22027 0.22506 0.23789 Eigenvalues --- 0.24668 0.27647 0.34728 0.34820 0.34900 Eigenvalues --- 0.34948 0.35189 0.35354 0.35746 0.35909 Eigenvalues --- 0.36502 0.36668 0.37048 0.38060 0.41408 Eigenvalues --- 0.43285 0.48091 0.51521 0.54635 0.66130 Eigenvalues --- 1.09759 Eigenvalue 1 is 7.27D-05 Eigenvector: D33 D31 D32 D22 D23 1 0.34423 0.34036 0.33621 -0.31275 -0.29690 D21 D25 D26 D24 D46 1 -0.29538 -0.27826 -0.26241 -0.26089 -0.15421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.30053230D-05. DidBck=T Rises=F En-DIIS coefs: 0.50896 0.00000 0.49104 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13130911 RMS(Int)= 0.25922089 Iteration 2 RMS(Cart)= 0.11363878 RMS(Int)= 0.18660072 Iteration 3 RMS(Cart)= 0.08729280 RMS(Int)= 0.12193282 Iteration 4 RMS(Cart)= 0.07799355 RMS(Int)= 0.06771426 Iteration 5 RMS(Cart)= 0.05897285 RMS(Int)= 0.04203072 Iteration 6 RMS(Cart)= 0.01631385 RMS(Int)= 0.04035429 Iteration 7 RMS(Cart)= 0.00088020 RMS(Int)= 0.04034930 Iteration 8 RMS(Cart)= 0.00006144 RMS(Int)= 0.04034928 Iteration 9 RMS(Cart)= 0.00000595 RMS(Int)= 0.04034928 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.04034928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80800 0.00102 0.00219 0.01655 0.06005 2.86805 R2 2.08868 0.00011 -0.00044 0.01063 0.01019 2.09887 R3 3.45417 -0.00121 0.00178 -0.05079 -0.01211 3.44206 R4 2.09568 0.00005 -0.00088 0.02338 0.02250 2.11818 R5 2.65856 -0.00106 -0.00076 -0.01582 -0.03425 2.62430 R6 2.65717 0.00080 0.00013 0.00753 0.00174 2.65891 R7 2.84521 -0.00134 -0.00265 0.01114 -0.03022 2.81499 R8 2.65588 0.00014 -0.00034 0.01101 -0.00048 2.65540 R9 2.09933 0.00021 0.00108 -0.00360 -0.00252 2.09681 R10 2.70514 -0.00215 -0.00260 -0.01881 -0.06198 2.64316 R11 2.10160 -0.00023 -0.00037 0.00470 0.00433 2.10593 R12 2.05760 0.00001 -0.00003 0.00099 0.00096 2.05856 R13 2.63399 0.00049 0.00100 -0.00925 0.00266 2.63665 R14 2.63510 0.00010 0.00052 -0.01004 -0.00363 2.63146 R15 2.05937 0.00006 0.00004 0.00093 0.00097 2.06034 R16 2.64259 0.00110 0.00151 0.00713 0.02559 2.66818 R17 2.05633 0.00014 0.00011 0.00035 0.00046 2.05678 R18 2.05742 0.00012 0.00006 -0.00041 -0.00035 2.05707 R19 3.19603 -0.00368 -0.01430 0.10922 0.08667 3.28270 R20 2.75976 0.00059 0.00090 0.00204 0.00294 2.76270 A1 1.95297 0.00035 0.00321 -0.03487 -0.01919 1.93378 A2 1.94117 -0.00041 -0.00845 0.12083 0.07153 2.01270 A3 1.92093 0.00021 0.00250 -0.06071 -0.05034 1.87060 A4 1.90879 -0.00001 0.00213 0.00588 0.01950 1.92829 A5 1.86212 -0.00038 -0.00150 -0.00470 -0.01160 1.85052 A6 1.87457 0.00024 0.00241 -0.03191 -0.01636 1.85821 A7 2.12022 -0.00057 -0.00479 0.05816 -0.01326 2.10696 A8 2.07773 0.00046 0.00438 -0.05308 0.01564 2.09337 A9 2.08520 0.00011 0.00042 -0.00567 -0.00559 2.07961 A10 2.16215 -0.00021 -0.00273 0.03805 -0.09906 2.06308 A11 2.08263 0.00046 0.00109 0.00007 0.03305 2.11568 A12 2.03815 -0.00024 0.00176 -0.04059 0.05984 2.09800 A13 1.93921 -0.00009 0.00095 0.03141 0.10525 2.04446 A14 2.03776 0.00015 -0.00480 -0.04601 -0.23698 1.80078 A15 1.93106 -0.00002 0.00232 -0.04133 -0.02920 1.90185 A16 1.78837 -0.00002 0.00012 -0.04132 0.04214 1.83052 A17 1.91169 -0.00004 -0.00115 0.00907 -0.00204 1.90965 A18 1.84748 0.00001 0.00248 0.09340 0.12840 1.97587 A19 2.08905 0.00012 0.00048 -0.00735 0.00108 2.09014 A20 2.10591 -0.00019 -0.00079 0.00813 -0.00856 2.09735 A21 2.08822 0.00007 0.00030 -0.00075 0.00740 2.09563 A22 2.10837 -0.00007 -0.00089 0.00504 -0.02191 2.08646 A23 2.08985 0.00003 0.00090 -0.00898 0.00495 2.09480 A24 2.08496 0.00004 -0.00001 0.00395 0.01696 2.10193 A25 2.09101 -0.00010 0.00016 -0.00441 -0.00198 2.08903 A26 2.09577 0.00002 -0.00040 0.00671 0.00517 2.10094 A27 2.09639 0.00008 0.00024 -0.00232 -0.00322 2.09318 A28 2.09321 -0.00020 0.00001 -0.00312 0.00412 2.09734 A29 2.09472 0.00010 -0.00025 0.00614 0.00227 2.09699 A30 2.09524 0.00010 0.00025 -0.00301 -0.00638 2.08886 A31 1.68890 -0.00017 -0.01226 -0.02282 -0.11510 1.57380 A32 1.88882 -0.00023 -0.00241 0.04589 -0.00057 1.88825 A33 1.92593 0.00082 0.01380 -0.11069 -0.07882 1.84711 A34 2.10655 0.00065 -0.00042 -0.18402 -0.34504 1.76151 D1 -2.76234 0.00004 -0.00827 0.31882 0.31020 -2.45214 D2 0.38846 0.00012 -0.01294 0.39368 0.38823 0.77669 D3 -0.62177 -0.00002 -0.00937 0.38911 0.37619 -0.24558 D4 2.52903 0.00006 -0.01403 0.46396 0.45422 2.98325 D5 1.45357 0.00016 -0.01010 0.38653 0.36602 1.81959 D6 -1.67882 0.00024 -0.01477 0.46138 0.44406 -1.23477 D7 0.95510 0.00031 0.02741 -0.25778 -0.24580 0.70930 D8 -1.03563 -0.00045 0.01807 -0.14056 -0.11816 -1.15379 D9 3.12093 0.00047 0.02719 -0.21501 -0.20228 2.91865 D10 1.13020 -0.00029 0.01785 -0.09779 -0.07463 1.05556 D11 -1.14781 0.00014 0.02783 -0.23470 -0.21496 -1.36277 D12 -3.13854 -0.00061 0.01849 -0.11747 -0.08731 3.05733 D13 0.03669 -0.00003 -0.01919 0.23399 0.21396 0.25065 D14 -3.12998 0.00020 -0.00693 0.11216 0.11771 -3.01227 D15 -3.11415 -0.00011 -0.01450 0.15858 0.13664 -2.97750 D16 0.00238 0.00012 -0.00225 0.03675 0.04039 0.04277 D17 -0.01820 -0.00011 0.00424 -0.06838 -0.07163 -0.08983 D18 3.12531 -0.00013 0.00573 -0.08159 -0.08644 3.03887 D19 3.13241 -0.00003 -0.00033 0.00460 0.00522 3.13763 D20 -0.00727 -0.00004 0.00116 -0.00861 -0.00959 -0.01686 D21 -1.96404 0.00023 0.02946 -1.02140 -0.95765 -2.92170 D22 0.07772 0.00024 0.02705 -1.08355 -0.99914 -0.92142 D23 2.19165 0.00035 0.02868 -1.02594 -1.00887 1.18277 D24 1.20203 -0.00001 0.01749 -0.90293 -0.86209 0.33995 D25 -3.03938 0.00000 0.01508 -0.96508 -0.90358 2.34022 D26 -0.92546 0.00011 0.01670 -0.90746 -0.91331 -1.83877 D27 0.00587 -0.00012 0.00140 -0.03548 -0.03907 -0.03320 D28 -3.13228 -0.00011 0.00189 -0.03978 -0.03989 3.11101 D29 3.12415 0.00010 0.01280 -0.14770 -0.13949 2.98467 D30 -0.01400 0.00011 0.01329 -0.15199 -0.14031 -0.15431 D31 0.49942 0.00044 0.00116 1.17718 1.08587 1.58529 D32 2.62235 0.00040 -0.00028 1.16033 1.11246 -2.54837 D33 -1.65800 0.00035 -0.00057 1.18818 1.19041 -0.46758 D34 0.00392 -0.00004 0.00081 -0.02158 -0.02205 -0.01813 D35 -3.14120 -0.00001 0.00080 -0.01833 -0.01658 3.12540 D36 -3.13576 -0.00006 0.00230 -0.03478 -0.03690 3.11052 D37 0.00230 -0.00002 0.00229 -0.03153 -0.03143 -0.02912 D38 -0.00927 0.00004 0.00057 0.00549 0.00679 -0.00248 D39 3.13759 0.00005 0.00008 0.00905 0.01068 -3.13491 D40 3.12889 0.00002 0.00008 0.00974 0.00759 3.13648 D41 -0.00743 0.00004 -0.00041 0.01331 0.01148 0.00405 D42 0.00434 0.00005 -0.00168 0.02315 0.02346 0.02780 D43 -3.13372 0.00001 -0.00167 0.01988 0.01799 -3.11573 D44 3.14066 0.00003 -0.00118 0.01961 0.01961 -3.12291 D45 0.00260 -0.00001 -0.00117 0.01634 0.01414 0.01674 D46 -0.94153 -0.00083 -0.02521 -0.53011 -0.44804 -1.38957 D47 1.01890 -0.00094 -0.02978 -0.52081 -0.50632 0.51257 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 1.963747 0.001800 NO RMS Displacement 0.424580 0.001200 NO Predicted change in Energy=-3.729435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896798 -1.019378 1.016903 2 6 0 -0.430453 -0.546320 0.452941 3 6 0 -0.600253 0.771371 0.048705 4 6 0 0.614106 1.616167 -0.126357 5 1 0 -1.412453 -2.453823 0.744379 6 1 0 1.140476 -2.038833 0.649579 7 6 0 -1.535376 -1.417231 0.432879 8 6 0 -1.862149 1.260314 -0.329552 9 1 0 0.458593 2.709173 -0.237400 10 6 0 -2.957443 0.400460 -0.337881 11 6 0 -2.787693 -0.951992 0.030401 12 1 0 -1.978590 2.305749 -0.616299 13 1 0 -3.939766 0.763334 -0.634504 14 1 0 -3.639010 -1.629724 0.000582 15 16 0 2.302726 0.107400 0.749609 16 8 0 1.282415 1.470553 1.093691 17 8 0 2.574841 0.165103 -0.685640 18 1 0 1.198372 1.234947 -0.995389 19 1 0 0.770615 -1.112285 2.126791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517706 0.000000 3 C 2.526925 1.388722 0.000000 4 C 2.886703 2.470433 1.489628 0.000000 5 H 2.732131 2.165139 3.397868 4.629248 0.000000 6 H 1.110672 2.175794 3.359826 3.773349 2.588176 7 C 2.532753 1.407033 2.410814 3.759590 1.089341 8 C 3.823837 2.434333 1.405178 2.509932 3.892347 9 H 3.958206 3.444591 2.226676 1.109585 5.578640 10 C 4.325107 2.812023 2.417306 3.778710 3.421288 11 C 3.814866 2.428928 2.784818 4.265237 2.157903 12 H 4.689528 3.416767 2.167108 2.727203 4.982517 13 H 5.412722 3.900386 3.408693 4.660825 4.317259 14 H 4.688175 3.416611 3.873193 5.351721 2.487957 15 S 1.821459 2.825886 3.059315 2.427989 4.512477 16 O 2.520785 2.722546 2.263910 1.398699 4.773370 17 O 2.667860 3.291547 3.314821 2.502572 4.980185 18 H 3.036816 2.814897 2.130748 1.114411 4.842543 19 H 1.120895 2.136505 3.121839 3.541980 2.911455 6 7 8 9 10 6 H 0.000000 7 C 2.755636 0.000000 8 C 4.567146 2.803093 0.000000 9 H 4.878038 4.631673 2.737431 0.000000 10 C 4.870130 2.433177 1.392511 4.124264 0.000000 11 C 4.122514 1.395254 2.424974 4.900431 1.411940 12 H 5.496036 3.893301 1.090283 2.499235 2.160045 13 H 5.942211 3.416909 2.157887 4.825924 1.088403 14 H 4.840667 2.158081 3.408598 5.972689 2.168118 15 S 2.442775 4.141962 4.454210 3.338298 5.379396 16 O 3.540222 4.088510 3.458050 1.996163 4.601184 17 O 2.949160 4.544089 4.584012 3.339419 5.548197 18 H 3.664274 4.067847 3.132216 1.815259 4.289462 19 H 1.782538 2.877485 4.312110 4.504476 4.718201 11 12 13 14 15 11 C 0.000000 12 H 3.418442 0.000000 13 H 2.170649 2.495113 0.000000 14 H 1.088554 4.315725 2.494096 0.000000 15 S 5.248995 5.002810 6.427654 6.235614 0.000000 16 O 4.854389 3.775682 5.545989 5.918364 1.737127 17 O 5.524254 5.031988 6.542217 6.504172 1.461956 18 H 4.660865 3.373931 5.172342 5.709516 2.352866 19 H 4.133050 5.173550 5.773247 4.922733 2.394082 16 17 18 19 16 O 0.000000 17 O 2.557456 0.000000 18 H 2.104004 1.770643 0.000000 19 H 2.828478 3.577250 3.929438 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738205 -1.411092 0.306231 2 6 0 -0.579899 -0.698716 0.064251 3 6 0 -0.642191 0.688351 0.037542 4 6 0 0.633977 1.448395 -0.075245 5 1 0 -1.734039 -2.528889 -0.014830 6 1 0 0.824466 -2.310891 -0.339148 7 6 0 -1.771822 -1.440324 -0.031035 8 6 0 -1.874044 1.360905 -0.031278 9 1 0 0.591850 2.539986 0.119263 10 6 0 -3.053951 0.625989 -0.113779 11 6 0 -2.999484 -0.784802 -0.130394 12 1 0 -1.901773 2.450798 -0.022381 13 1 0 -4.015122 1.133087 -0.173975 14 1 0 -3.920130 -1.358788 -0.219280 15 16 0 2.225558 -0.371057 0.151902 16 8 0 1.408440 0.927532 0.966517 17 8 0 2.347073 0.047311 -1.243632 18 1 0 1.074964 1.268387 -1.082737 19 1 0 0.722004 -1.787764 1.361817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3427713 0.7385876 0.6243532 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 346.5698178371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997715 -0.064974 0.018412 0.001812 Ang= -7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.521881326584E-01 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010810902 -0.010637759 -0.000234923 2 6 0.011164953 -0.016470880 0.012912151 3 6 -0.017122244 0.008978560 -0.020988925 4 6 -0.032651793 0.031848680 -0.003342042 5 1 -0.000388617 0.000598981 -0.000864119 6 1 -0.000764543 0.003230848 -0.000272959 7 6 -0.001086261 -0.000747502 0.001980208 8 6 -0.001757941 -0.002300080 0.000232102 9 1 -0.003172640 -0.002082904 -0.001978990 10 6 0.000322792 -0.008033510 0.002350956 11 6 0.000821701 0.007014232 -0.001843245 12 1 0.000268513 -0.001194591 0.000037749 13 1 0.000423976 -0.000517428 0.000412858 14 1 0.000412546 0.000421738 0.000156660 15 16 0.003122389 -0.015568392 0.032540000 16 8 0.038846668 0.001468903 0.009330606 17 8 0.014060118 -0.006968274 -0.009374081 18 1 -0.002608061 0.010980893 -0.016609267 19 1 0.000919346 -0.000021516 -0.004444737 ------------------------------------------------------------------- Cartesian Forces: Max 0.038846668 RMS 0.011498785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046563537 RMS 0.009778616 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 16 15 DE= 2.54D-02 DEPred=-3.73D-03 R=-6.82D+00 Trust test=-6.82D+00 RLast= 3.34D+00 DXMaxT set to 4.14D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53794. Iteration 1 RMS(Cart)= 0.11976594 RMS(Int)= 0.10150079 Iteration 2 RMS(Cart)= 0.08570965 RMS(Int)= 0.03893754 Iteration 3 RMS(Cart)= 0.04805945 RMS(Int)= 0.01039590 Iteration 4 RMS(Cart)= 0.00247741 RMS(Int)= 0.01014651 Iteration 5 RMS(Cart)= 0.00000875 RMS(Int)= 0.01014651 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01014651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00085 -0.03230 0.00000 -0.04073 2.82731 R2 2.09887 -0.00304 -0.00548 0.00000 -0.00548 2.09339 R3 3.44206 0.00805 0.00652 0.00000 -0.00061 3.44145 R4 2.11818 -0.00450 -0.01211 0.00000 -0.01211 2.10608 R5 2.62430 0.02531 0.01843 0.00000 0.02312 2.64742 R6 2.65891 -0.00057 -0.00094 0.00000 0.00055 2.65946 R7 2.81499 0.01578 0.01626 0.00000 0.02474 2.83973 R8 2.65540 -0.00076 0.00026 0.00000 0.00291 2.65831 R9 2.09681 -0.00141 0.00135 0.00000 0.00135 2.09817 R10 2.64316 0.04656 0.03334 0.00000 0.04237 2.68552 R11 2.10593 0.00783 -0.00233 0.00000 -0.00233 2.10360 R12 2.05856 -0.00086 -0.00052 0.00000 -0.00052 2.05804 R13 2.63665 -0.00172 -0.00143 0.00000 -0.00408 2.63256 R14 2.63146 0.00090 0.00195 0.00000 0.00045 2.63192 R15 2.06034 -0.00118 -0.00052 0.00000 -0.00052 2.05981 R16 2.66818 -0.00730 -0.01377 0.00000 -0.01796 2.65021 R17 2.05678 -0.00067 -0.00025 0.00000 -0.00025 2.05654 R18 2.05707 -0.00059 0.00019 0.00000 0.00019 2.05726 R19 3.28270 0.02221 -0.04662 0.00000 -0.04703 3.23566 R20 2.76270 0.01154 -0.00158 0.00000 -0.00158 2.76112 A1 1.93378 0.00330 0.01032 0.00000 0.00674 1.94052 A2 2.01270 0.01294 -0.03848 0.00000 -0.02796 1.98474 A3 1.87060 -0.01121 0.02708 0.00000 0.02541 1.89600 A4 1.92829 -0.00610 -0.01049 0.00000 -0.01493 1.91336 A5 1.85052 0.00165 0.00624 0.00000 0.00750 1.85802 A6 1.85821 -0.00189 0.00880 0.00000 0.00702 1.86523 A7 2.10696 0.01206 0.00713 0.00000 0.02447 2.13143 A8 2.09337 -0.00853 -0.00841 0.00000 -0.02483 2.06853 A9 2.07961 -0.00413 0.00300 0.00000 0.00279 2.08240 A10 2.06308 -0.00083 0.05329 0.00000 0.08726 2.15034 A11 2.11568 -0.00375 -0.01778 0.00000 -0.02547 2.09021 A12 2.09800 0.00498 -0.03219 0.00000 -0.05744 2.04056 A13 2.04446 0.00531 -0.05662 0.00000 -0.07137 1.97309 A14 1.80078 -0.00461 0.12748 0.00000 0.17943 1.98021 A15 1.90185 -0.00645 0.01571 0.00000 0.00627 1.90812 A16 1.83052 0.01370 -0.02267 0.00000 -0.04343 1.78709 A17 1.90965 -0.00637 0.00110 0.00000 0.00559 1.91524 A18 1.97587 -0.00056 -0.06907 0.00000 -0.07996 1.89591 A19 2.09014 -0.00013 -0.00058 0.00000 -0.00261 2.08753 A20 2.09735 0.00120 0.00460 0.00000 0.00867 2.10603 A21 2.09563 -0.00109 -0.00398 0.00000 -0.00600 2.08962 A22 2.08646 0.00022 0.01179 0.00000 0.01818 2.10463 A23 2.09480 -0.00020 -0.00266 0.00000 -0.00586 2.08894 A24 2.10193 -0.00003 -0.00913 0.00000 -0.01232 2.08961 A25 2.08903 0.00295 0.00106 0.00000 0.00050 2.08953 A26 2.10094 -0.00110 -0.00278 0.00000 -0.00250 2.09845 A27 2.09318 -0.00185 0.00173 0.00000 0.00202 2.09520 A28 2.09734 0.00335 -0.00222 0.00000 -0.00395 2.09338 A29 2.09699 -0.00165 -0.00122 0.00000 -0.00035 2.09664 A30 2.08886 -0.00170 0.00343 0.00000 0.00430 2.09316 A31 1.57380 -0.00421 0.06192 0.00000 0.08213 1.65594 A32 1.88825 -0.00161 0.00031 0.00000 0.00905 1.89731 A33 1.84711 0.00392 0.04240 0.00000 0.03930 1.88641 A34 1.76151 0.03516 0.18561 0.00000 0.23290 1.99441 D1 -2.45214 -0.00899 -0.16687 0.00000 -0.16783 -2.61997 D2 0.77669 -0.00065 -0.20885 0.00000 -0.21118 0.56551 D3 -0.24558 -0.00390 -0.20237 0.00000 -0.20468 -0.45026 D4 2.98325 0.00444 -0.24435 0.00000 -0.24803 2.73522 D5 1.81959 -0.00633 -0.19690 0.00000 -0.19540 1.62419 D6 -1.23477 0.00201 -0.23888 0.00000 -0.23875 -1.47351 D7 0.70930 -0.01337 0.13223 0.00000 0.13726 0.84656 D8 -1.15379 -0.01590 0.06356 0.00000 0.06364 -1.09015 D9 2.91865 -0.00355 0.10881 0.00000 0.11219 3.03085 D10 1.05556 -0.00608 0.04015 0.00000 0.03857 1.09413 D11 -1.36277 -0.00568 0.11564 0.00000 0.11736 -1.24541 D12 3.05733 -0.00821 0.04697 0.00000 0.04373 3.10107 D13 0.25065 0.00834 -0.11510 0.00000 -0.11558 0.13506 D14 -3.01227 0.01247 -0.06332 0.00000 -0.06560 -3.07787 D15 -2.97750 -0.00016 -0.07351 0.00000 -0.07325 -3.05075 D16 0.04277 0.00397 -0.02173 0.00000 -0.02327 0.01950 D17 -0.08983 -0.00664 0.03853 0.00000 0.04031 -0.04952 D18 3.03887 -0.00851 0.04650 0.00000 0.04932 3.08819 D19 3.13763 0.00075 -0.00281 0.00000 -0.00293 3.13470 D20 -0.01686 -0.00112 0.00516 0.00000 0.00608 -0.01077 D21 -2.92170 0.00541 0.51516 0.00000 0.50671 -2.41499 D22 -0.92142 0.02174 0.53748 0.00000 0.53158 -0.38984 D23 1.18277 0.01556 0.54272 0.00000 0.54642 1.72919 D24 0.33995 0.00195 0.46375 0.00000 0.45611 0.79606 D25 2.34022 0.01828 0.48607 0.00000 0.48098 2.82121 D26 -1.83877 0.01209 0.49131 0.00000 0.49583 -1.34295 D27 -0.03320 -0.00414 0.02102 0.00000 0.02180 -0.01140 D28 3.11101 -0.00220 0.02146 0.00000 0.02119 3.13220 D29 2.98467 -0.00035 0.07504 0.00000 0.07859 3.06326 D30 -0.15431 0.00160 0.07548 0.00000 0.07798 -0.07633 D31 1.58529 -0.02085 -0.58414 0.00000 -0.57410 1.01119 D32 -2.54837 -0.01081 -0.59844 0.00000 -0.59147 -3.13985 D33 -0.46758 -0.01009 -0.64038 0.00000 -0.64708 -1.11467 D34 -0.01813 -0.00164 0.01186 0.00000 0.01182 -0.00631 D35 3.12540 0.00055 0.00892 0.00000 0.00849 3.13389 D36 3.11052 -0.00351 0.01985 0.00000 0.02087 3.13140 D37 -0.02912 -0.00132 0.01691 0.00000 0.01754 -0.01159 D38 -0.00248 0.00138 -0.00365 0.00000 -0.00325 -0.00573 D39 -3.13491 0.00138 -0.00575 0.00000 -0.00603 -3.14094 D40 3.13648 -0.00057 -0.00408 0.00000 -0.00263 3.13385 D41 0.00405 -0.00057 -0.00618 0.00000 -0.00540 -0.00135 D42 0.02780 0.00166 -0.01262 0.00000 -0.01324 0.01456 D43 -3.11573 -0.00053 -0.00968 0.00000 -0.00992 -3.12564 D44 -3.12291 0.00167 -0.01055 0.00000 -0.01049 -3.13341 D45 0.01674 -0.00052 -0.00761 0.00000 -0.00717 0.00957 D46 -1.38957 0.01659 0.24102 0.00000 0.21936 -1.17021 D47 0.51257 0.01404 0.27237 0.00000 0.26326 0.77583 Item Value Threshold Converged? Maximum Force 0.046564 0.000450 NO RMS Force 0.009779 0.000300 NO Maximum Displacement 1.101639 0.001800 NO RMS Displacement 0.240522 0.001200 NO Predicted change in Energy=-2.776859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864489 -1.028278 1.106147 2 6 0 -0.419455 -0.532300 0.519666 3 6 0 -0.575194 0.787539 0.076446 4 6 0 0.561659 1.766534 -0.008980 5 1 0 -1.398977 -2.440901 0.800424 6 1 0 1.003751 -2.109300 0.908270 7 6 0 -1.516451 -1.412057 0.463157 8 6 0 -1.826929 1.222479 -0.395615 9 1 0 0.287207 2.783212 0.342890 10 6 0 -2.910556 0.348632 -0.439211 11 6 0 -2.750949 -0.978614 -0.015226 12 1 0 -1.949023 2.252090 -0.731932 13 1 0 -3.876210 0.691078 -0.806063 14 1 0 -3.591775 -1.668546 -0.061823 15 16 0 2.331402 -0.108960 0.540852 16 8 0 1.656611 1.436997 0.834859 17 8 0 2.462859 -0.279042 -0.904368 18 1 0 0.925449 1.817910 -1.059781 19 1 0 0.817847 -0.913485 2.213727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496151 0.000000 3 C 2.535776 1.400954 0.000000 4 C 3.024266 2.554739 1.502719 0.000000 5 H 2.685563 2.163572 3.409631 4.711872 0.000000 6 H 1.107772 2.159504 3.402451 4.007354 2.427898 7 C 2.495916 1.407326 2.423578 3.826865 1.089068 8 C 3.816402 2.428574 1.406718 2.480088 3.877371 9 H 3.929793 3.394590 2.190306 1.110301 5.508531 10 C 4.305227 2.810884 2.431554 3.775158 3.406327 11 C 3.785675 2.433345 2.803856 4.302238 2.152069 12 H 4.696296 3.414514 2.164669 2.657433 4.967376 13 H 5.393233 3.899150 3.418309 4.635368 4.304275 14 H 4.651063 3.419473 3.892458 5.390138 2.479590 15 S 1.821136 2.783321 3.076960 2.636623 4.406932 16 O 2.603581 2.878807 2.444983 1.421119 4.937195 17 O 2.675502 3.224864 3.365911 2.932689 4.742755 18 H 3.577114 3.134790 2.145835 1.113178 5.196228 19 H 1.114489 2.132149 3.066270 3.491212 3.040515 6 7 8 9 10 6 H 0.000000 7 C 2.652488 0.000000 8 C 4.562194 2.788309 0.000000 9 H 4.976923 4.568142 2.729623 0.000000 10 C 4.814451 2.420294 1.392751 4.094453 0.000000 11 C 4.028532 1.393093 2.417296 4.848708 1.402433 12 H 5.516417 3.878315 1.090006 2.537333 2.152528 13 H 5.881758 3.406253 2.156481 4.799079 1.088273 14 H 4.717436 2.156005 3.403546 5.918483 2.162288 15 S 2.428788 4.063258 4.465581 3.547193 5.352385 16 O 3.606638 4.280607 3.700694 1.982321 4.864854 17 O 2.960490 4.357609 4.573366 3.958095 5.429911 18 H 4.393442 4.326072 2.893309 1.818418 4.154373 19 H 1.780098 2.960071 4.285539 4.176982 4.746789 11 12 13 14 15 11 C 0.000000 12 H 3.405025 0.000000 13 H 2.163217 2.481189 0.000000 14 H 1.088653 4.303378 2.490507 0.000000 15 S 5.186117 5.051393 6.402241 6.154636 0.000000 16 O 5.097490 4.014948 5.819032 6.163927 1.712240 17 O 5.335145 5.089310 6.413626 6.268907 1.461120 18 H 4.735772 2.925507 4.938629 5.792806 2.872552 19 H 4.208180 5.133551 5.807575 5.019264 2.395123 16 17 18 19 16 O 0.000000 17 O 2.572885 0.000000 18 H 2.066241 2.604802 0.000000 19 H 2.851240 3.582052 4.264733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731026 -1.347359 0.544329 2 6 0 -0.559817 -0.661767 0.224713 3 6 0 -0.655006 0.731253 0.110223 4 6 0 0.540124 1.642029 0.128030 5 1 0 -1.651250 -2.529052 0.169346 6 1 0 0.769477 -2.358609 0.093715 7 6 0 -1.720802 -1.445281 0.087654 8 6 0 -1.908053 1.329284 -0.115802 9 1 0 0.376605 2.562126 0.727573 10 6 0 -3.054138 0.547804 -0.240440 11 6 0 -2.957423 -0.848144 -0.146661 12 1 0 -1.982048 2.413821 -0.195910 13 1 0 -4.020527 1.016490 -0.415841 14 1 0 -3.848776 -1.463095 -0.258421 15 16 0 2.205628 -0.400427 0.048947 16 8 0 1.679361 1.068239 0.754516 17 8 0 2.191538 -0.236730 -1.402905 18 1 0 0.809442 1.916924 -0.916511 19 1 0 0.794371 -1.490768 1.647736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1685296 0.7403354 0.6206208 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 343.8349335651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 -0.029989 0.008669 -0.000251 Ang= -3.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.032684 -0.010322 -0.002102 Ang= 3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771706522438E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002648695 -0.001277740 0.000294166 2 6 0.003817542 -0.002437419 0.002981425 3 6 -0.003231000 0.002598305 -0.003010753 4 6 -0.001088859 0.002766334 -0.000607342 5 1 -0.000154696 0.000074389 -0.000302377 6 1 0.000233982 0.000975987 -0.000111392 7 6 -0.000393765 -0.000916372 0.000868497 8 6 -0.000044655 -0.000275201 0.000257255 9 1 -0.000633307 -0.000350521 -0.000258872 10 6 -0.000285149 -0.001833356 0.000312900 11 6 -0.000324422 0.001480979 -0.000670653 12 1 -0.000044473 -0.000306992 -0.000069671 13 1 0.000051975 -0.000056073 0.000094733 14 1 0.000023314 0.000045438 0.000130996 15 16 -0.003191639 0.003563687 0.005217631 16 8 0.006613534 -0.004004314 -0.000003384 17 8 0.000660606 -0.000920066 -0.002854768 18 1 0.000300691 0.001707658 -0.000712184 19 1 0.000339018 -0.000834725 -0.001556207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613534 RMS 0.001918117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004906383 RMS 0.001050398 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 17 15 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52224. Iteration 1 RMS(Cart)= 0.08676423 RMS(Int)= 0.01527525 Iteration 2 RMS(Cart)= 0.01857046 RMS(Int)= 0.00190349 Iteration 3 RMS(Cart)= 0.00034896 RMS(Int)= 0.00187716 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00187716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82731 -0.00224 -0.01009 0.00000 -0.01162 2.81570 R2 2.09339 -0.00090 -0.00246 0.00000 -0.00246 2.09093 R3 3.44145 -0.00009 0.00665 0.00000 0.00521 3.44665 R4 2.10608 -0.00165 -0.00543 0.00000 -0.00543 2.10065 R5 2.64742 0.00413 0.00582 0.00000 0.00675 2.65417 R6 2.65946 0.00082 -0.00120 0.00000 -0.00094 2.65852 R7 2.83973 0.00354 0.00286 0.00000 0.00453 2.84426 R8 2.65831 0.00010 -0.00127 0.00000 -0.00078 2.65753 R9 2.09817 -0.00025 0.00061 0.00000 0.00061 2.09877 R10 2.68552 0.00491 0.01024 0.00000 0.01182 2.69734 R11 2.10360 0.00085 -0.00105 0.00000 -0.00105 2.10256 R12 2.05804 -0.00018 -0.00023 0.00000 -0.00023 2.05781 R13 2.63256 0.00014 0.00075 0.00000 0.00025 2.63281 R14 2.63192 0.00076 0.00166 0.00000 0.00139 2.63331 R15 2.05981 -0.00026 -0.00023 0.00000 -0.00023 2.05958 R16 2.65021 -0.00139 -0.00398 0.00000 -0.00475 2.64547 R17 2.05654 -0.00010 -0.00011 0.00000 -0.00011 2.05643 R18 2.05726 -0.00005 0.00008 0.00000 0.00008 2.05734 R19 3.23566 -0.00278 -0.02070 0.00000 -0.02075 3.21491 R20 2.76112 0.00299 -0.00071 0.00000 -0.00071 2.76041 A1 1.94052 0.00037 0.00650 0.00000 0.00603 1.94656 A2 1.98474 -0.00010 -0.02276 0.00000 -0.02100 1.96375 A3 1.89600 0.00015 0.01302 0.00000 0.01267 1.90867 A4 1.91336 -0.00001 -0.00239 0.00000 -0.00335 1.91001 A5 1.85802 -0.00016 0.00214 0.00000 0.00239 1.86041 A6 1.86523 -0.00027 0.00488 0.00000 0.00477 1.87000 A7 2.13143 0.00136 -0.00585 0.00000 -0.00272 2.12871 A8 2.06853 -0.00101 0.00480 0.00000 0.00180 2.07034 A9 2.08240 -0.00035 0.00146 0.00000 0.00146 2.08385 A10 2.15034 -0.00115 0.00616 0.00000 0.01264 2.16299 A11 2.09021 -0.00098 -0.00396 0.00000 -0.00541 2.08480 A12 2.04056 0.00213 -0.00126 0.00000 -0.00605 2.03451 A13 1.97309 -0.00012 -0.01769 0.00000 -0.02043 1.95266 A14 1.98021 -0.00133 0.03005 0.00000 0.03997 2.02018 A15 1.90812 0.00089 0.01198 0.00000 0.01011 1.91823 A16 1.78709 0.00127 0.00067 0.00000 -0.00257 1.78452 A17 1.91524 -0.00073 -0.00185 0.00000 -0.00121 1.91403 A18 1.89591 -0.00001 -0.02529 0.00000 -0.02821 1.86771 A19 2.08753 0.00021 0.00080 0.00000 0.00043 2.08796 A20 2.10603 -0.00001 -0.00006 0.00000 0.00067 2.10669 A21 2.08962 -0.00020 -0.00073 0.00000 -0.00110 2.08853 A22 2.10463 0.00026 0.00195 0.00000 0.00314 2.10777 A23 2.08894 -0.00001 0.00047 0.00000 -0.00012 2.08882 A24 2.08961 -0.00025 -0.00243 0.00000 -0.00302 2.08659 A25 2.08953 0.00061 0.00077 0.00000 0.00068 2.09021 A26 2.09845 -0.00026 -0.00140 0.00000 -0.00135 2.09709 A27 2.09520 -0.00035 0.00063 0.00000 0.00067 2.09587 A28 2.09338 0.00047 -0.00009 0.00000 -0.00041 2.09297 A29 2.09664 -0.00027 -0.00100 0.00000 -0.00084 2.09580 A30 2.09316 -0.00021 0.00109 0.00000 0.00125 2.09441 A31 1.65594 0.00158 0.01722 0.00000 0.02150 1.67743 A32 1.89731 -0.00041 -0.00443 0.00000 -0.00346 1.89385 A33 1.88641 0.00002 0.02064 0.00000 0.01968 1.90609 A34 1.99441 0.00072 0.05857 0.00000 0.06721 2.06162 D1 -2.61997 0.00038 -0.07435 0.00000 -0.07482 -2.69479 D2 0.56551 0.00049 -0.09247 0.00000 -0.09290 0.47261 D3 -0.45026 0.00058 -0.08957 0.00000 -0.09048 -0.54075 D4 2.73522 0.00069 -0.10768 0.00000 -0.10856 2.62665 D5 1.62419 0.00028 -0.08911 0.00000 -0.08911 1.53509 D6 -1.47351 0.00039 -0.10722 0.00000 -0.10719 -1.58070 D7 0.84656 -0.00018 0.05668 0.00000 0.05750 0.90407 D8 -1.09015 -0.00073 0.02847 0.00000 0.02841 -1.06174 D9 3.03085 0.00022 0.04705 0.00000 0.04751 3.07835 D10 1.09413 -0.00033 0.01883 0.00000 0.01841 1.11255 D11 -1.24541 -0.00012 0.05097 0.00000 0.05117 -1.19423 D12 3.10107 -0.00068 0.02276 0.00000 0.02208 3.12315 D13 0.13506 0.00018 -0.05138 0.00000 -0.05164 0.08343 D14 -3.07787 0.00038 -0.02721 0.00000 -0.02732 -3.10519 D15 -3.05075 0.00005 -0.03311 0.00000 -0.03341 -3.08417 D16 0.01950 0.00025 -0.00894 0.00000 -0.00910 0.01040 D17 -0.04952 -0.00020 0.01636 0.00000 0.01637 -0.03315 D18 3.08819 -0.00023 0.01938 0.00000 0.01950 3.10769 D19 3.13470 -0.00014 -0.00119 0.00000 -0.00113 3.13357 D20 -0.01077 -0.00017 0.00183 0.00000 0.00200 -0.00877 D21 -2.41499 0.00022 0.23550 0.00000 0.23450 -2.18049 D22 -0.38984 0.00086 0.24418 0.00000 0.24405 -0.14579 D23 1.72919 0.00059 0.24151 0.00000 0.24279 1.97198 D24 0.79606 0.00014 0.21202 0.00000 0.21083 1.00689 D25 2.82121 0.00077 0.22070 0.00000 0.22038 3.04158 D26 -1.34295 0.00050 0.21803 0.00000 0.21912 -1.12383 D27 -0.01140 -0.00018 0.00902 0.00000 0.00903 -0.00237 D28 3.13220 -0.00003 0.00977 0.00000 0.00967 -3.14132 D29 3.06326 -0.00012 0.03180 0.00000 0.03234 3.09560 D30 -0.07633 0.00003 0.03255 0.00000 0.03298 -0.04335 D31 1.01119 -0.00106 -0.26727 0.00000 -0.26554 0.74565 D32 -3.13985 -0.00109 -0.27208 0.00000 -0.27061 2.87273 D33 -1.11467 -0.00131 -0.28375 0.00000 -0.28434 -1.39900 D34 -0.00631 0.00000 0.00535 0.00000 0.00527 -0.00105 D35 3.13389 0.00010 0.00423 0.00000 0.00416 3.13805 D36 3.13140 -0.00003 0.00837 0.00000 0.00840 3.13980 D37 -0.01159 0.00007 0.00725 0.00000 0.00729 -0.00429 D38 -0.00573 0.00002 -0.00185 0.00000 -0.00173 -0.00747 D39 -3.14094 0.00004 -0.00243 0.00000 -0.00244 3.13981 D40 3.13385 -0.00013 -0.00259 0.00000 -0.00237 3.13148 D41 -0.00135 -0.00011 -0.00318 0.00000 -0.00307 -0.00442 D42 0.01456 0.00008 -0.00534 0.00000 -0.00540 0.00916 D43 -3.12564 -0.00002 -0.00422 0.00000 -0.00429 -3.12993 D44 -3.13341 0.00007 -0.00476 0.00000 -0.00471 -3.13811 D45 0.00957 -0.00003 -0.00364 0.00000 -0.00360 0.00598 D46 -1.17021 0.00021 0.11943 0.00000 0.11618 -1.05403 D47 0.77583 0.00038 0.12694 0.00000 0.12577 0.90160 Item Value Threshold Converged? Maximum Force 0.004906 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.476341 0.001800 NO RMS Displacement 0.101829 0.001200 NO Predicted change in Energy=-6.456778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858304 -1.010091 1.142413 2 6 0 -0.417656 -0.523854 0.546086 3 6 0 -0.568190 0.794280 0.085042 4 6 0 0.547661 1.803643 0.047137 5 1 0 -1.393938 -2.434212 0.824007 6 1 0 0.967989 -2.105284 1.029284 7 6 0 -1.508596 -1.409241 0.474592 8 6 0 -1.809844 1.209723 -0.428179 9 1 0 0.283825 2.733033 0.594958 10 6 0 -2.887947 0.328739 -0.486275 11 6 0 -2.734001 -0.988360 -0.037579 12 1 0 -1.930760 2.231647 -0.787198 13 1 0 -3.844818 0.661266 -0.883812 14 1 0 -3.570560 -1.683019 -0.091250 15 16 0 2.320300 -0.177751 0.437889 16 8 0 1.761849 1.409965 0.686011 17 8 0 2.364619 -0.453110 -0.995983 18 1 0 0.800079 2.049866 -1.008132 19 1 0 0.857440 -0.802253 2.234425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490002 0.000000 3 C 2.531535 1.404528 0.000000 4 C 3.035330 2.568662 1.505115 0.000000 5 H 2.683672 2.163293 3.413370 4.725754 0.000000 6 H 1.106471 2.157410 3.414515 4.052283 2.393539 7 C 2.491489 1.406830 2.427266 3.838428 1.088946 8 C 3.809638 2.427482 1.406305 2.477195 3.875463 9 H 3.826318 3.331933 2.178235 1.110623 5.437626 10 C 4.298777 2.809807 2.434009 3.776674 3.403352 11 C 3.781204 2.433492 2.807771 4.309496 2.151415 12 H 4.691603 3.414661 2.164122 2.649882 4.965320 13 H 5.386870 3.898019 3.419453 4.633094 4.301795 14 H 4.646460 3.419161 3.896449 5.397750 2.477836 15 S 1.823890 2.761865 3.068016 2.687166 4.363057 16 O 2.623236 2.917101 2.483810 1.427373 4.975513 17 O 2.674313 3.181829 3.365407 3.079346 4.622107 18 H 3.740531 3.243842 2.154922 1.112625 5.317651 19 H 1.111615 2.133979 3.033346 3.416268 3.117895 6 7 8 9 10 6 H 0.000000 7 C 2.631659 0.000000 8 C 4.563971 2.786525 0.000000 9 H 4.905714 4.515052 2.784014 0.000000 10 C 4.805167 2.417944 1.393489 4.124297 0.000000 11 C 4.011290 1.393226 2.416237 4.832819 1.399921 12 H 5.523706 3.876391 1.089883 2.658219 2.151236 13 H 5.871699 3.404437 2.156276 4.850223 1.088215 14 H 4.693861 2.155651 3.403175 5.901583 2.160828 15 S 2.427730 4.022233 4.442212 3.555920 5.313797 16 O 3.620086 4.323011 3.746799 1.985788 4.915679 17 O 2.963437 4.251890 4.529189 4.124598 5.334842 18 H 4.630824 4.415187 2.802479 1.817453 4.103188 19 H 1.778335 3.010577 4.272226 3.938926 4.765425 11 12 13 14 15 11 C 0.000000 12 H 3.402289 0.000000 13 H 2.161317 2.477710 0.000000 14 H 1.088698 4.300918 2.489787 0.000000 15 S 5.140925 5.037613 6.360780 6.103118 0.000000 16 O 5.146669 4.059663 5.870230 6.213314 1.701257 17 O 5.215453 5.069693 6.309637 6.128423 1.460744 18 H 4.760516 2.745786 4.849612 5.820446 3.060119 19 H 4.253831 5.109679 5.828938 5.078553 2.399480 16 17 18 19 16 O 0.000000 17 O 2.581373 0.000000 18 H 2.050511 2.951749 0.000000 19 H 2.847710 3.581763 4.318802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738653 -1.302757 0.653737 2 6 0 -0.548553 -0.643089 0.295901 3 6 0 -0.652384 0.748794 0.139121 4 6 0 0.518496 1.691872 0.209943 5 1 0 -1.618172 -2.523018 0.255698 6 1 0 0.768761 -2.351613 0.302637 7 6 0 -1.695778 -1.442766 0.142405 8 6 0 -1.903130 1.319965 -0.155989 9 1 0 0.360320 2.492184 0.963578 10 6 0 -3.036205 0.521125 -0.296729 11 6 0 -2.929931 -0.867240 -0.152065 12 1 0 -1.987945 2.399594 -0.278681 13 1 0 -3.999463 0.973796 -0.523520 14 1 0 -3.810558 -1.496036 -0.271961 15 16 0 2.187649 -0.404131 0.006082 16 8 0 1.753656 1.116078 0.634485 17 8 0 2.096146 -0.365724 -1.451288 18 1 0 0.698316 2.148219 -0.788729 19 1 0 0.840931 -1.335297 1.760158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1080931 0.7481098 0.6261179 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 343.5203101974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014451 0.004215 -0.000341 Ang= -1.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.015366 -0.004503 -0.000091 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778046972426E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010418 0.000460189 0.000264706 2 6 0.001268123 0.000421976 0.000621949 3 6 -0.000133010 0.000366414 -0.000807444 4 6 0.001363583 -0.000353365 -0.000620236 5 1 -0.000074360 -0.000014599 -0.000143359 6 1 0.000311071 0.000316203 0.000080337 7 6 -0.000275865 -0.000735893 0.000569550 8 6 0.000109539 0.000240826 0.000166096 9 1 -0.000085418 0.000011403 0.000030048 10 6 -0.000211105 -0.000112975 -0.000064549 11 6 -0.000423213 0.000009630 -0.000200519 12 1 -0.000031376 -0.000070440 -0.000051498 13 1 -0.000043029 0.000035771 -0.000019242 14 1 -0.000052206 -0.000038899 0.000057971 15 16 -0.002446143 0.004963787 0.001553343 16 8 0.000548227 -0.004142715 0.000562795 17 8 0.000177149 -0.001208634 -0.001417815 18 1 -0.000180649 0.000664677 -0.000041100 19 1 0.000168264 -0.000813356 -0.000541033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004963787 RMS 0.001051164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003868392 RMS 0.000517927 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 18 ITU= 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00903 0.01376 0.01458 0.01535 Eigenvalues --- 0.01782 0.01815 0.02042 0.02073 0.02178 Eigenvalues --- 0.02434 0.04888 0.05313 0.06558 0.07290 Eigenvalues --- 0.08000 0.09953 0.11428 0.12061 0.12341 Eigenvalues --- 0.14166 0.15798 0.16001 0.16005 0.16111 Eigenvalues --- 0.20286 0.21720 0.22007 0.22409 0.23255 Eigenvalues --- 0.24660 0.27676 0.33475 0.34805 0.34851 Eigenvalues --- 0.34943 0.35154 0.35340 0.35559 0.35922 Eigenvalues --- 0.36363 0.36577 0.37105 0.39525 0.40423 Eigenvalues --- 0.43598 0.47441 0.51626 0.52549 0.66289 Eigenvalues --- 1.10272 RFO step: Lambda=-1.43468964D-04 EMin= 3.90878354D-04 Quartic linear search produced a step of -0.01683. Iteration 1 RMS(Cart)= 0.00679516 RMS(Int)= 0.00003964 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00002434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81570 -0.00043 -0.00013 0.00114 0.00098 2.81667 R2 2.09093 -0.00029 -0.00004 0.00091 0.00087 2.09180 R3 3.44665 -0.00092 0.00013 -0.00738 -0.00728 3.43937 R4 2.10065 -0.00068 -0.00008 0.00000 -0.00008 2.10057 R5 2.65417 0.00045 0.00007 0.00060 0.00069 2.65486 R6 2.65852 0.00094 -0.00002 0.00099 0.00097 2.65949 R7 2.84426 0.00025 0.00002 0.00003 0.00007 2.84433 R8 2.65753 0.00014 -0.00003 0.00067 0.00065 2.65818 R9 2.09877 0.00004 0.00001 0.00046 0.00047 2.09924 R10 2.69734 -0.00028 0.00013 -0.00021 -0.00005 2.69730 R11 2.10256 0.00015 -0.00002 -0.00009 -0.00010 2.10245 R12 2.05781 -0.00004 0.00000 -0.00033 -0.00034 2.05747 R13 2.63281 0.00049 0.00002 -0.00001 0.00000 2.63282 R14 2.63331 0.00042 0.00003 -0.00034 -0.00031 2.63300 R15 2.05958 -0.00005 0.00000 -0.00012 -0.00012 2.05946 R16 2.64547 0.00021 -0.00005 0.00132 0.00126 2.64673 R17 2.05643 0.00006 0.00000 0.00028 0.00028 2.05671 R18 2.05734 0.00006 0.00000 0.00019 0.00019 2.05753 R19 3.21491 -0.00387 -0.00032 -0.01199 -0.01231 3.20260 R20 2.76041 0.00162 -0.00001 0.00148 0.00147 2.76188 A1 1.94656 0.00038 0.00011 -0.00047 -0.00036 1.94620 A2 1.96375 -0.00039 -0.00038 -0.00104 -0.00142 1.96233 A3 1.90867 0.00029 0.00021 -0.00011 0.00008 1.90875 A4 1.91001 -0.00001 -0.00002 0.00237 0.00234 1.91235 A5 1.86041 -0.00032 0.00003 -0.00560 -0.00557 1.85484 A6 1.87000 0.00004 0.00008 0.00480 0.00488 1.87488 A7 2.12871 -0.00006 -0.00014 0.00053 0.00040 2.12911 A8 2.07034 0.00008 0.00012 -0.00107 -0.00098 2.06936 A9 2.08385 -0.00002 0.00002 0.00064 0.00067 2.08453 A10 2.16299 -0.00044 -0.00001 -0.00141 -0.00137 2.16162 A11 2.08480 -0.00002 -0.00004 -0.00026 -0.00033 2.08447 A12 2.03451 0.00046 0.00006 0.00213 0.00210 2.03661 A13 1.95266 -0.00024 -0.00023 -0.00254 -0.00282 1.94984 A14 2.02018 -0.00037 0.00030 -0.00549 -0.00507 2.01511 A15 1.91823 0.00046 0.00022 0.00566 0.00585 1.92408 A16 1.78452 0.00021 0.00006 -0.00148 -0.00148 1.78304 A17 1.91403 -0.00028 -0.00004 -0.00207 -0.00209 1.91194 A18 1.86771 0.00019 -0.00034 0.00568 0.00530 1.87301 A19 2.08796 0.00018 0.00002 0.00031 0.00033 2.08829 A20 2.10669 -0.00014 -0.00001 -0.00071 -0.00072 2.10598 A21 2.08853 -0.00004 -0.00001 0.00040 0.00039 2.08892 A22 2.10777 0.00007 0.00001 -0.00016 -0.00013 2.10764 A23 2.08882 0.00002 0.00002 -0.00023 -0.00023 2.08859 A24 2.08659 -0.00009 -0.00003 0.00040 0.00036 2.08695 A25 2.09021 0.00013 0.00001 0.00037 0.00038 2.09059 A26 2.09709 -0.00008 -0.00002 0.00028 0.00026 2.09736 A27 2.09587 -0.00004 0.00001 -0.00066 -0.00065 2.09522 A28 2.09297 -0.00002 0.00000 0.00013 0.00013 2.09310 A29 2.09580 -0.00001 -0.00002 0.00035 0.00033 2.09613 A30 2.09441 0.00003 0.00001 -0.00048 -0.00047 2.09395 A31 1.67743 0.00052 0.00019 -0.00232 -0.00209 1.67534 A32 1.89385 -0.00025 -0.00008 -0.00090 -0.00096 1.89289 A33 1.90609 0.00071 0.00033 0.01013 0.01045 1.91654 A34 2.06162 0.00034 0.00076 -0.00180 -0.00095 2.06067 D1 -2.69479 0.00026 -0.00114 0.01054 0.00940 -2.68539 D2 0.47261 0.00031 -0.00142 0.00600 0.00458 0.47719 D3 -0.54075 0.00024 -0.00136 0.01252 0.01114 -0.52960 D4 2.62665 0.00029 -0.00164 0.00798 0.00633 2.63298 D5 1.53509 0.00024 -0.00137 0.01780 0.01642 1.55150 D6 -1.58070 0.00029 -0.00165 0.01326 0.01160 -1.56910 D7 0.90407 0.00033 0.00086 0.00227 0.00312 0.90719 D8 -1.06174 -0.00058 0.00044 -0.00755 -0.00712 -1.06886 D9 3.07835 0.00053 0.00072 0.00268 0.00339 3.08174 D10 1.11255 -0.00038 0.00030 -0.00714 -0.00685 1.10570 D11 -1.19423 0.00017 0.00078 -0.00013 0.00065 -1.19359 D12 3.12315 -0.00074 0.00036 -0.00995 -0.00959 3.11356 D13 0.08343 0.00004 -0.00079 -0.01620 -0.01698 0.06645 D14 -3.10519 0.00018 -0.00042 -0.00415 -0.00457 -3.10976 D15 -3.08417 -0.00001 -0.00050 -0.01165 -0.01214 -3.09631 D16 0.01040 0.00014 -0.00014 0.00040 0.00026 0.01066 D17 -0.03315 -0.00012 0.00025 0.00410 0.00435 -0.02881 D18 3.10769 -0.00012 0.00030 0.00522 0.00552 3.11321 D19 3.13357 -0.00007 -0.00002 -0.00032 -0.00034 3.13323 D20 -0.00877 -0.00008 0.00003 0.00080 0.00083 -0.00794 D21 -2.18049 0.00026 0.00364 0.01130 0.01492 -2.16556 D22 -0.14579 0.00011 0.00376 0.00368 0.00746 -0.13834 D23 1.97198 0.00046 0.00370 0.01169 0.01541 1.98739 D24 1.00689 0.00013 0.00328 -0.00037 0.00288 1.00977 D25 3.04158 -0.00001 0.00340 -0.00799 -0.00458 3.03700 D26 -1.12383 0.00033 0.00334 0.00002 0.00337 -1.12046 D27 -0.00237 -0.00011 0.00014 -0.00163 -0.00149 -0.00386 D28 -3.14132 -0.00004 0.00015 -0.00218 -0.00203 3.13983 D29 3.09560 -0.00001 0.00048 0.00946 0.00995 3.10555 D30 -0.04335 0.00007 0.00049 0.00891 0.00941 -0.03394 D31 0.74565 0.00039 -0.00414 0.01386 0.00972 0.75537 D32 2.87273 0.00005 -0.00421 0.00660 0.00241 2.87514 D33 -1.39900 -0.00010 -0.00436 0.00583 0.00146 -1.39754 D34 -0.00105 -0.00001 0.00008 -0.00079 -0.00071 -0.00176 D35 3.13805 0.00004 0.00007 -0.00064 -0.00058 3.13747 D36 3.13980 -0.00002 0.00013 0.00034 0.00047 3.14027 D37 -0.00429 0.00003 0.00011 0.00049 0.00060 -0.00369 D38 -0.00747 0.00003 -0.00003 0.00165 0.00163 -0.00584 D39 3.13981 0.00003 -0.00004 0.00209 0.00205 -3.14132 D40 3.13148 -0.00004 -0.00004 0.00220 0.00217 3.13365 D41 -0.00442 -0.00004 -0.00005 0.00264 0.00259 -0.00183 D42 0.00916 0.00004 -0.00008 -0.00044 -0.00052 0.00864 D43 -3.12993 -0.00001 -0.00006 -0.00059 -0.00065 -3.13059 D44 -3.13811 0.00003 -0.00007 -0.00087 -0.00094 -3.13905 D45 0.00598 -0.00002 -0.00006 -0.00102 -0.00108 0.00490 D46 -1.05403 -0.00078 0.00189 -0.01728 -0.01544 -1.06947 D47 0.90160 -0.00066 0.00197 -0.01664 -0.01469 0.88691 Item Value Threshold Converged? Maximum Force 0.003868 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.024885 0.001800 NO RMS Displacement 0.006797 0.001200 NO Predicted change in Energy=-7.204459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860704 -1.009858 1.138432 2 6 0 -0.417253 -0.522417 0.546086 3 6 0 -0.566302 0.793789 0.077999 4 6 0 0.548703 1.804415 0.048278 5 1 0 -1.395591 -2.430612 0.835411 6 1 0 0.970090 -2.105234 1.022301 7 6 0 -1.509487 -1.407507 0.480870 8 6 0 -1.808435 1.208143 -0.435888 9 1 0 0.280789 2.728530 0.603498 10 6 0 -2.887038 0.327727 -0.489184 11 6 0 -2.734485 -0.987732 -0.033182 12 1 0 -1.928812 2.228789 -0.798514 13 1 0 -3.843789 0.658425 -0.888938 14 1 0 -3.572321 -1.681303 -0.082884 15 16 0 2.315990 -0.173830 0.434346 16 8 0 1.756600 1.404534 0.695120 17 8 0 2.361071 -0.452765 -0.999603 18 1 0 0.805894 2.063035 -1.002809 19 1 0 0.859428 -0.811143 2.232098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490519 0.000000 3 C 2.532589 1.404891 0.000000 4 C 3.034125 2.568080 1.505154 0.000000 5 H 2.683511 2.163807 3.414404 4.726025 0.000000 6 H 1.106932 2.157964 3.414167 4.051129 2.395255 7 C 2.491650 1.407342 2.428498 3.839235 1.088768 8 C 3.810816 2.427859 1.406649 2.479124 3.876491 9 H 3.820733 3.325540 2.176450 1.110871 5.429620 10 C 4.299283 2.809691 2.434075 3.778067 3.404027 11 C 3.781343 2.433440 2.808415 4.310690 2.151510 12 H 4.692760 3.414952 2.164240 2.652401 4.966292 13 H 5.387546 3.898054 3.419826 4.635262 4.302232 14 H 4.646952 3.419513 3.897192 5.399099 2.478484 15 S 1.820038 2.757648 3.061189 2.680635 4.362311 16 O 2.613129 2.908779 2.479864 1.427349 4.966320 17 O 2.670702 3.180109 3.359261 3.078570 4.625113 18 H 3.745743 3.252649 2.159178 1.112571 5.330896 19 H 1.111573 2.134459 3.041160 3.421515 3.107817 6 7 8 9 10 6 H 0.000000 7 C 2.632161 0.000000 8 C 4.563439 2.787730 0.000000 9 H 4.900592 4.508539 2.785095 0.000000 10 C 4.804302 2.418612 1.393326 4.122249 0.000000 11 C 4.010827 1.393226 2.416942 4.827820 1.400587 12 H 5.522930 3.877538 1.089820 2.664153 2.151260 13 H 5.870610 3.404909 2.156411 4.850241 1.088364 14 H 4.694108 2.155938 3.403646 5.896117 2.161225 15 S 2.426409 4.019752 4.435994 3.548851 5.308104 16 O 3.611664 4.315183 3.745294 1.984787 4.911768 17 O 2.958644 4.252594 4.523403 4.125305 5.330323 18 H 4.637078 4.427973 2.808372 1.816271 4.112523 19 H 1.774972 3.005696 4.279388 3.939092 4.768481 11 12 13 14 15 11 C 0.000000 12 H 3.403065 0.000000 13 H 2.161644 2.478177 0.000000 14 H 1.088797 4.301403 2.489526 0.000000 15 S 5.136957 5.030991 6.355046 6.100181 0.000000 16 O 5.140351 4.061108 5.867732 6.206858 1.694742 17 O 5.213910 5.063029 6.304544 6.128199 1.461522 18 H 4.773011 2.747330 4.858543 5.833960 3.057674 19 H 4.251928 5.118601 5.832730 5.075108 2.399928 16 17 18 19 16 O 0.000000 17 O 2.585929 0.000000 18 H 2.054368 2.957674 0.000000 19 H 2.841909 3.581516 4.327631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741164 -1.303828 0.647962 2 6 0 -0.547296 -0.642477 0.295636 3 6 0 -0.649630 0.749307 0.133826 4 6 0 0.521664 1.691141 0.214494 5 1 0 -1.618874 -2.522048 0.264043 6 1 0 0.770144 -2.351614 0.292147 7 6 0 -1.695702 -1.442304 0.147137 8 6 0 -1.900692 1.320742 -0.161076 9 1 0 0.360165 2.483685 0.975957 10 6 0 -3.034262 0.522272 -0.298272 11 6 0 -2.929390 -0.866318 -0.148389 12 1 0 -1.984789 2.400135 -0.285758 13 1 0 -3.997474 0.974527 -0.526795 14 1 0 -3.811226 -1.494190 -0.265092 15 16 0 2.184196 -0.401062 0.003594 16 8 0 1.750546 1.106480 0.645012 17 8 0 2.093155 -0.363635 -1.454609 18 1 0 0.707553 2.160054 -0.777161 19 1 0 0.842628 -1.347538 1.754031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1089667 0.7490267 0.6273068 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 343.6112089574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000861 -0.000069 0.000163 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778964127134E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001596382 -0.000596869 0.000764139 2 6 0.001146865 0.000221215 0.000186670 3 6 -0.000602401 0.000124998 -0.000295736 4 6 0.000497158 0.000131655 -0.000185855 5 1 -0.000061141 -0.000034886 -0.000098023 6 1 0.000296512 0.000382662 -0.000139983 7 6 -0.000198780 -0.000205887 0.000313890 8 6 0.000469246 0.000094403 0.000191972 9 1 -0.000141783 0.000163396 -0.000057805 10 6 -0.000189984 -0.000591232 -0.000020137 11 6 -0.000371960 0.000417995 -0.000252657 12 1 -0.000015679 -0.000073971 -0.000097219 13 1 0.000032076 0.000032571 0.000048359 14 1 0.000011151 0.000004371 0.000071295 15 16 0.000184355 0.002713739 0.001198088 16 8 0.000375839 -0.001841916 -0.000312307 17 8 -0.000058180 -0.000645841 -0.001014146 18 1 -0.000070692 0.000190839 0.000218379 19 1 0.000293780 -0.000487243 -0.000518925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713739 RMS 0.000618456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563887 RMS 0.000271301 Search for a local minimum. Step number 19 out of a maximum of 111 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 18 19 DE= -9.17D-05 DEPred=-7.20D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 6.9698D-01 1.7045D-01 Trust test= 1.27D+00 RLast= 5.68D-02 DXMaxT set to 4.14D-01 ITU= 1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00808 0.01369 0.01455 0.01520 Eigenvalues --- 0.01777 0.01820 0.02043 0.02073 0.02170 Eigenvalues --- 0.02439 0.04795 0.05541 0.06559 0.07231 Eigenvalues --- 0.07753 0.10027 0.11371 0.11651 0.12278 Eigenvalues --- 0.13866 0.15776 0.16001 0.16004 0.16098 Eigenvalues --- 0.20287 0.21435 0.22006 0.22414 0.23427 Eigenvalues --- 0.24719 0.28676 0.31557 0.34795 0.34849 Eigenvalues --- 0.34940 0.35121 0.35211 0.35653 0.36048 Eigenvalues --- 0.36256 0.36572 0.36853 0.37809 0.40327 Eigenvalues --- 0.42896 0.47281 0.51567 0.52746 0.65604 Eigenvalues --- 1.08682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.55028736D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37977 -0.37977 Iteration 1 RMS(Cart)= 0.01064933 RMS(Int)= 0.00008169 Iteration 2 RMS(Cart)= 0.00009327 RMS(Int)= 0.00002212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81667 -0.00036 0.00037 -0.00061 -0.00022 2.81645 R2 2.09180 -0.00033 0.00033 -0.00059 -0.00026 2.09154 R3 3.43937 0.00071 -0.00276 0.00221 -0.00053 3.43885 R4 2.10057 -0.00060 -0.00003 -0.00170 -0.00173 2.09884 R5 2.65486 0.00023 0.00026 0.00044 0.00068 2.65554 R6 2.65949 0.00053 0.00037 0.00022 0.00058 2.66007 R7 2.84433 0.00029 0.00003 0.00039 0.00039 2.84472 R8 2.65818 -0.00023 0.00025 -0.00105 -0.00081 2.65737 R9 2.09924 0.00014 0.00018 0.00059 0.00077 2.10001 R10 2.69730 0.00006 -0.00002 -0.00097 -0.00100 2.69630 R11 2.10245 -0.00018 -0.00004 -0.00089 -0.00092 2.10153 R12 2.05747 -0.00001 -0.00013 -0.00017 -0.00030 2.05717 R13 2.63282 0.00028 0.00000 0.00070 0.00071 2.63352 R14 2.63300 0.00031 -0.00012 0.00067 0.00055 2.63356 R15 2.05946 -0.00004 -0.00005 -0.00006 -0.00011 2.05935 R16 2.64673 -0.00040 0.00048 -0.00108 -0.00060 2.64613 R17 2.05671 -0.00004 0.00011 -0.00001 0.00010 2.05681 R18 2.05753 -0.00001 0.00007 0.00001 0.00008 2.05761 R19 3.20260 -0.00156 -0.00468 -0.00503 -0.00970 3.19289 R20 2.76188 0.00112 0.00056 0.00099 0.00155 2.76343 A1 1.94620 0.00034 -0.00014 0.00189 0.00176 1.94795 A2 1.96233 -0.00026 -0.00054 -0.00234 -0.00291 1.95942 A3 1.90875 0.00028 0.00003 0.00366 0.00371 1.91246 A4 1.91235 -0.00013 0.00089 -0.00338 -0.00248 1.90987 A5 1.85484 -0.00012 -0.00211 -0.00120 -0.00332 1.85152 A6 1.87488 -0.00011 0.00185 0.00147 0.00333 1.87821 A7 2.12911 0.00014 0.00015 0.00105 0.00116 2.13027 A8 2.06936 0.00007 -0.00037 -0.00035 -0.00068 2.06868 A9 2.08453 -0.00021 0.00026 -0.00071 -0.00045 2.08408 A10 2.16162 -0.00013 -0.00052 0.00036 -0.00026 2.16136 A11 2.08447 0.00003 -0.00013 0.00028 0.00016 2.08463 A12 2.03661 0.00009 0.00080 -0.00052 0.00032 2.03693 A13 1.94984 -0.00006 -0.00107 -0.00235 -0.00339 1.94646 A14 2.01511 -0.00015 -0.00193 0.00260 0.00055 2.01566 A15 1.92408 0.00015 0.00222 0.00126 0.00350 1.92758 A16 1.78304 0.00025 -0.00056 0.00296 0.00242 1.78546 A17 1.91194 -0.00015 -0.00079 -0.00125 -0.00205 1.90989 A18 1.87301 -0.00004 0.00201 -0.00337 -0.00131 1.87169 A19 2.08829 0.00007 0.00012 0.00037 0.00050 2.08878 A20 2.10598 0.00003 -0.00027 0.00040 0.00011 2.10609 A21 2.08892 -0.00011 0.00015 -0.00076 -0.00061 2.08831 A22 2.10764 0.00011 -0.00005 0.00034 0.00027 2.10791 A23 2.08859 0.00000 -0.00009 0.00041 0.00033 2.08893 A24 2.08695 -0.00011 0.00014 -0.00075 -0.00061 2.08634 A25 2.09059 0.00005 0.00015 -0.00014 0.00001 2.09060 A26 2.09736 -0.00006 0.00010 -0.00051 -0.00042 2.09694 A27 2.09522 0.00001 -0.00025 0.00066 0.00041 2.09563 A28 2.09310 -0.00002 0.00005 -0.00012 -0.00007 2.09303 A29 2.09613 -0.00002 0.00013 -0.00045 -0.00032 2.09581 A30 2.09395 0.00004 -0.00018 0.00057 0.00039 2.09434 A31 1.67534 0.00020 -0.00079 0.00351 0.00267 1.67801 A32 1.89289 -0.00043 -0.00037 -0.00421 -0.00459 1.88830 A33 1.91654 0.00019 0.00397 0.00150 0.00549 1.92203 A34 2.06067 0.00030 -0.00036 0.00793 0.00750 2.06816 D1 -2.68539 0.00027 0.00357 0.00273 0.00631 -2.67908 D2 0.47719 0.00032 0.00174 0.00292 0.00467 0.48186 D3 -0.52960 0.00016 0.00423 -0.00203 0.00221 -0.52739 D4 2.63298 0.00022 0.00240 -0.00184 0.00057 2.63355 D5 1.55150 0.00005 0.00624 0.00079 0.00702 1.55853 D6 -1.56910 0.00010 0.00441 0.00098 0.00538 -1.56372 D7 0.90719 -0.00008 0.00119 -0.00045 0.00073 0.90791 D8 -1.06886 -0.00026 -0.00270 -0.00243 -0.00512 -1.07398 D9 3.08174 0.00008 0.00129 -0.00220 -0.00092 3.08083 D10 1.10570 -0.00011 -0.00260 -0.00417 -0.00677 1.09893 D11 -1.19359 -0.00019 0.00025 -0.00455 -0.00431 -1.19789 D12 3.11356 -0.00037 -0.00364 -0.00653 -0.01016 3.10340 D13 0.06645 0.00009 -0.00645 -0.00914 -0.01559 0.05086 D14 -3.10976 0.00006 -0.00174 -0.00502 -0.00677 -3.11653 D15 -3.09631 0.00004 -0.00461 -0.00933 -0.01394 -3.11025 D16 0.01066 0.00001 0.00010 -0.00521 -0.00511 0.00555 D17 -0.02881 -0.00007 0.00165 0.00092 0.00257 -0.02623 D18 3.11321 -0.00007 0.00210 0.00173 0.00384 3.11705 D19 3.13323 -0.00002 -0.00013 0.00109 0.00096 3.13418 D20 -0.00794 -0.00002 0.00032 0.00190 0.00222 -0.00572 D21 -2.16556 -0.00002 0.00567 0.02175 0.02742 -2.13815 D22 -0.13834 0.00016 0.00283 0.02566 0.02847 -0.10986 D23 1.98739 0.00011 0.00585 0.02407 0.02990 2.01729 D24 1.00977 0.00001 0.00110 0.01772 0.01882 1.02859 D25 3.03700 0.00019 -0.00174 0.02162 0.01987 3.05687 D26 -1.12046 0.00015 0.00128 0.02004 0.02130 -1.09916 D27 -0.00386 0.00000 -0.00057 0.00456 0.00400 0.00014 D28 3.13983 0.00005 -0.00077 0.00438 0.00361 -3.13974 D29 3.10555 -0.00004 0.00378 0.00841 0.01220 3.11775 D30 -0.03394 0.00002 0.00357 0.00823 0.01181 -0.02213 D31 0.75537 0.00001 0.00369 -0.02709 -0.02343 0.73194 D32 2.87514 0.00002 0.00092 -0.02653 -0.02564 2.84951 D33 -1.39754 -0.00005 0.00056 -0.02790 -0.02735 -1.42490 D34 -0.00176 0.00003 -0.00027 0.00215 0.00189 0.00013 D35 3.13747 0.00004 -0.00022 0.00109 0.00087 3.13834 D36 3.14027 0.00003 0.00018 0.00297 0.00315 -3.13977 D37 -0.00369 0.00004 0.00023 0.00190 0.00213 -0.00156 D38 -0.00584 0.00001 0.00062 -0.00053 0.00009 -0.00575 D39 -3.14132 -0.00001 0.00078 -0.00147 -0.00069 3.14117 D40 3.13365 -0.00005 0.00082 -0.00034 0.00048 3.13413 D41 -0.00183 -0.00007 0.00098 -0.00128 -0.00030 -0.00213 D42 0.00864 -0.00002 -0.00020 -0.00284 -0.00304 0.00560 D43 -3.13059 -0.00003 -0.00025 -0.00178 -0.00203 -3.13261 D44 -3.13905 0.00000 -0.00036 -0.00191 -0.00226 -3.14132 D45 0.00490 -0.00001 -0.00041 -0.00084 -0.00125 0.00365 D46 -1.06947 -0.00006 -0.00587 0.01404 0.00821 -1.06126 D47 0.88691 -0.00039 -0.00558 0.01134 0.00578 0.89269 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.051962 0.001800 NO RMS Displacement 0.010655 0.001200 NO Predicted change in Energy=-2.566209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861774 -1.009452 1.138303 2 6 0 -0.416317 -0.521102 0.547293 3 6 0 -0.564781 0.793670 0.073933 4 6 0 0.547125 1.808269 0.054858 5 1 0 -1.397902 -2.426715 0.845868 6 1 0 0.972778 -2.104439 1.021369 7 6 0 -1.510047 -1.405168 0.486792 8 6 0 -1.804960 1.205317 -0.445647 9 1 0 0.276678 2.720376 0.629193 10 6 0 -2.884618 0.325529 -0.495518 11 6 0 -2.734702 -0.986578 -0.030048 12 1 0 -1.924057 2.223482 -0.815425 13 1 0 -3.840076 0.655097 -0.899419 14 1 0 -3.573521 -1.679345 -0.075102 15 16 0 2.313807 -0.174497 0.426986 16 8 0 1.760787 1.401064 0.684956 17 8 0 2.351924 -0.466123 -1.005477 18 1 0 0.797464 2.090532 -0.991271 19 1 0 0.864399 -0.814931 2.231793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490401 0.000000 3 C 2.533613 1.405253 0.000000 4 C 3.035196 2.568401 1.505361 0.000000 5 H 2.683335 2.164259 3.414800 4.726936 0.000000 6 H 1.106794 2.159002 3.414785 4.052729 2.398913 7 C 2.491304 1.407650 2.428759 3.839883 1.088610 8 C 3.811242 2.427917 1.406222 2.479185 3.876257 9 H 3.809613 3.315740 2.174526 1.111279 5.416984 10 C 4.299651 2.810116 2.434148 3.778663 3.403600 11 C 3.781562 2.434112 2.808674 4.311469 2.151340 12 H 4.693588 3.415117 2.164012 2.652646 4.965991 13 H 5.387989 3.898531 3.419675 4.635513 4.302071 14 H 4.646822 3.420065 3.897504 5.400007 2.477917 15 S 1.819759 2.754666 3.057493 2.681605 4.361735 16 O 2.612343 2.907482 2.480028 1.426820 4.965390 17 O 2.666747 3.174472 3.355499 3.091031 4.618721 18 H 3.761531 3.265130 2.161532 1.112082 5.347919 19 H 1.110660 2.136377 3.047378 3.423578 3.104294 6 7 8 9 10 6 H 0.000000 7 C 2.634231 0.000000 8 C 4.563162 2.787660 0.000000 9 H 4.890522 4.498086 2.789965 0.000000 10 C 4.804706 2.418613 1.393620 4.122385 0.000000 11 C 4.012543 1.393600 2.416928 4.821257 1.400272 12 H 5.522351 3.877406 1.089762 2.679003 2.151103 13 H 5.870948 3.405188 2.156467 4.852803 1.088417 14 H 4.695934 2.156113 3.403878 5.888770 2.161217 15 S 2.424114 4.017461 4.430532 3.545571 5.303270 16 O 3.608696 4.314228 3.745815 1.986523 4.912238 17 O 2.948597 4.245408 4.515174 4.139151 5.320540 18 H 4.656096 4.441756 2.802485 1.814890 4.113239 19 H 1.771921 3.005230 4.286673 3.925830 4.774307 11 12 13 14 15 11 C 0.000000 12 H 3.402711 0.000000 13 H 2.161655 2.477502 0.000000 14 H 1.088841 4.301264 2.490014 0.000000 15 S 5.133790 5.025274 6.349634 6.097319 0.000000 16 O 5.140183 4.062707 5.868251 6.206565 1.689607 17 O 5.205391 5.055107 6.293588 6.119510 1.462343 18 H 4.782128 2.730435 4.855480 5.844386 3.072638 19 H 4.254282 5.127668 5.839311 5.075837 2.401722 16 17 18 19 16 O 0.000000 17 O 2.587160 0.000000 18 H 2.052581 2.992162 0.000000 19 H 2.847253 3.579708 4.339854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743000 -1.302983 0.650354 2 6 0 -0.545458 -0.641291 0.299165 3 6 0 -0.648148 0.750278 0.132650 4 6 0 0.520792 1.694186 0.226076 5 1 0 -1.618635 -2.520588 0.275644 6 1 0 0.774146 -2.350061 0.293072 7 6 0 -1.694519 -1.441411 0.154439 8 6 0 -1.897938 1.319945 -0.168950 9 1 0 0.356827 2.470453 1.004195 10 6 0 -3.031862 0.521055 -0.303743 11 6 0 -2.928203 -0.866261 -0.144470 12 1 0 -1.981827 2.398464 -0.300632 13 1 0 -3.994229 0.972840 -0.536963 14 1 0 -3.810287 -1.494572 -0.257296 15 16 0 2.182190 -0.398624 0.000438 16 8 0 1.753530 1.105964 0.638590 17 8 0 2.084391 -0.372735 -1.458402 18 1 0 0.702197 2.186045 -0.754685 19 1 0 0.847418 -1.351551 1.755027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1056477 0.7500300 0.6281728 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 343.6395593680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000573 -0.000357 0.000061 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779276524094E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001623154 -0.000668650 0.000686994 2 6 0.000639534 -0.000049933 0.000215347 3 6 -0.000210636 -0.000057909 0.000140406 4 6 -0.000259608 0.000187513 -0.000377534 5 1 -0.000006644 -0.000057945 -0.000022642 6 1 0.000057327 0.000186146 -0.000271261 7 6 -0.000159229 0.000112864 0.000052756 8 6 0.000165951 0.000059740 0.000089374 9 1 0.000065865 0.000064152 0.000008380 10 6 -0.000114155 -0.000364629 -0.000035474 11 6 -0.000086545 0.000209616 -0.000183726 12 1 -0.000005356 -0.000018664 -0.000080747 13 1 0.000051630 0.000005339 0.000052777 14 1 0.000025305 0.000029075 0.000069744 15 16 0.000886030 0.001350871 0.000225098 16 8 0.000399644 -0.000494622 0.000092159 17 8 0.000045391 -0.000344721 -0.000423440 18 1 -0.000064645 0.000017529 0.000038902 19 1 0.000193295 -0.000165772 -0.000277112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623154 RMS 0.000381604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179604 RMS 0.000168539 Search for a local minimum. Step number 20 out of a maximum of 111 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 18 19 20 DE= -3.12D-05 DEPred=-2.57D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 6.9698D-01 2.5564D-01 Trust test= 1.22D+00 RLast= 8.52D-02 DXMaxT set to 4.14D-01 ITU= 1 1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00611 0.01355 0.01461 0.01596 Eigenvalues --- 0.01776 0.01828 0.02044 0.02073 0.02173 Eigenvalues --- 0.02419 0.04533 0.05537 0.06531 0.07423 Eigenvalues --- 0.07545 0.09904 0.11195 0.11568 0.12315 Eigenvalues --- 0.13461 0.15706 0.16001 0.16005 0.16101 Eigenvalues --- 0.20407 0.21162 0.22007 0.22434 0.23541 Eigenvalues --- 0.24779 0.27903 0.32044 0.34799 0.34851 Eigenvalues --- 0.34939 0.35045 0.35169 0.35731 0.36040 Eigenvalues --- 0.36245 0.36601 0.36918 0.37474 0.40342 Eigenvalues --- 0.43803 0.47388 0.51545 0.53516 0.65558 Eigenvalues --- 1.07395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-6.57148186D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97087 0.34284 -0.31372 Iteration 1 RMS(Cart)= 0.01745608 RMS(Int)= 0.00020630 Iteration 2 RMS(Cart)= 0.00024918 RMS(Int)= 0.00005053 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81645 -0.00041 0.00031 0.00023 0.00056 2.81701 R2 2.09154 -0.00015 0.00028 -0.00002 0.00026 2.09180 R3 3.43885 0.00118 -0.00227 0.00096 -0.00128 3.43757 R4 2.09884 -0.00030 0.00003 -0.00049 -0.00047 2.09838 R5 2.65554 0.00006 0.00020 -0.00062 -0.00046 2.65509 R6 2.66007 0.00014 0.00029 0.00052 0.00079 2.66087 R7 2.84472 0.00017 0.00001 0.00042 0.00041 2.84512 R8 2.65737 -0.00004 0.00023 -0.00033 -0.00011 2.65726 R9 2.10001 0.00004 0.00012 0.00010 0.00023 2.10024 R10 2.69630 0.00043 0.00001 -0.00141 -0.00141 2.69489 R11 2.10153 -0.00005 -0.00001 -0.00031 -0.00031 2.10122 R12 2.05717 0.00005 -0.00010 0.00000 -0.00010 2.05707 R13 2.63352 0.00002 -0.00002 0.00015 0.00014 2.63366 R14 2.63356 0.00013 -0.00011 0.00016 0.00006 2.63362 R15 2.05935 0.00001 -0.00003 0.00002 -0.00001 2.05934 R16 2.64613 -0.00030 0.00041 -0.00044 0.00000 2.64613 R17 2.05681 -0.00006 0.00009 -0.00007 0.00001 2.05682 R18 2.05761 -0.00004 0.00006 -0.00006 0.00000 2.05761 R19 3.19289 -0.00034 -0.00358 0.00087 -0.00270 3.19020 R20 2.76343 0.00048 0.00042 0.00112 0.00154 2.76496 A1 1.94795 0.00006 -0.00016 -0.00057 -0.00069 1.94727 A2 1.95942 -0.00004 -0.00036 0.00415 0.00368 1.96310 A3 1.91246 0.00012 -0.00008 0.00030 0.00023 1.91269 A4 1.90987 -0.00005 0.00081 -0.00273 -0.00188 1.90799 A5 1.85152 0.00004 -0.00165 -0.00089 -0.00255 1.84897 A6 1.87821 -0.00013 0.00143 -0.00054 0.00090 1.87912 A7 2.13027 0.00009 0.00009 0.00321 0.00316 2.13344 A8 2.06868 0.00004 -0.00029 -0.00222 -0.00240 2.06628 A9 2.08408 -0.00014 0.00022 -0.00103 -0.00079 2.08329 A10 2.16136 0.00008 -0.00042 -0.00016 -0.00077 2.16058 A11 2.08463 -0.00001 -0.00011 0.00069 0.00061 2.08524 A12 2.03693 -0.00008 0.00065 -0.00063 0.00014 2.03707 A13 1.94646 0.00007 -0.00079 0.00142 0.00069 1.94715 A14 2.01566 -0.00003 -0.00161 -0.00406 -0.00590 2.00976 A15 1.92758 -0.00001 0.00173 -0.00060 0.00118 1.92876 A16 1.78546 -0.00002 -0.00054 0.00049 0.00002 1.78548 A17 1.90989 -0.00004 -0.00060 -0.00068 -0.00129 1.90860 A18 1.87169 0.00003 0.00170 0.00364 0.00542 1.87711 A19 2.08878 -0.00002 0.00009 -0.00007 0.00003 2.08882 A20 2.10609 0.00009 -0.00023 0.00065 0.00039 2.10648 A21 2.08831 -0.00007 0.00014 -0.00058 -0.00043 2.08788 A22 2.10791 0.00005 -0.00005 0.00016 0.00008 2.10799 A23 2.08893 0.00000 -0.00008 0.00007 0.00000 2.08893 A24 2.08634 -0.00005 0.00013 -0.00023 -0.00008 2.08626 A25 2.09060 0.00000 0.00012 -0.00033 -0.00021 2.09040 A26 2.09694 -0.00002 0.00009 -0.00004 0.00005 2.09699 A27 2.09563 0.00002 -0.00022 0.00037 0.00016 2.09579 A28 2.09303 0.00000 0.00004 -0.00012 -0.00007 2.09296 A29 2.09581 -0.00002 0.00011 -0.00014 -0.00003 2.09579 A30 2.09434 0.00002 -0.00016 0.00026 0.00010 2.09444 A31 1.67801 0.00000 -0.00073 0.00138 0.00051 1.67852 A32 1.88830 -0.00022 -0.00017 -0.00202 -0.00220 1.88610 A33 1.92203 0.00011 0.00312 -0.00331 -0.00017 1.92186 A34 2.06816 0.00003 -0.00052 -0.00609 -0.00680 2.06136 D1 -2.67908 0.00017 0.00276 0.02237 0.02515 -2.65393 D2 0.48186 0.00018 0.00130 0.02509 0.02641 0.50827 D3 -0.52739 0.00012 0.00343 0.02145 0.02491 -0.50249 D4 2.63355 0.00012 0.00197 0.02417 0.02616 2.65971 D5 1.55853 0.00000 0.00495 0.02363 0.02857 1.58709 D6 -1.56372 0.00001 0.00348 0.02635 0.02982 -1.53389 D7 0.90791 -0.00010 0.00096 -0.01750 -0.01657 0.89134 D8 -1.07398 -0.00016 -0.00208 -0.01394 -0.01603 -1.09001 D9 3.08083 -0.00009 0.00109 -0.01730 -0.01624 3.06459 D10 1.09893 -0.00015 -0.00195 -0.01375 -0.01569 1.08324 D11 -1.19789 -0.00014 0.00033 -0.02005 -0.01973 -1.21762 D12 3.10340 -0.00020 -0.00271 -0.01649 -0.01918 3.08422 D13 0.05086 0.00008 -0.00487 0.00484 -0.00001 0.05085 D14 -3.11653 0.00000 -0.00124 0.00046 -0.00078 -3.11731 D15 -3.11025 0.00008 -0.00340 0.00209 -0.00130 -3.11155 D16 0.00555 0.00000 0.00023 -0.00230 -0.00206 0.00349 D17 -0.02623 -0.00001 0.00129 -0.00166 -0.00037 -0.02661 D18 3.11705 0.00000 0.00162 -0.00109 0.00053 3.11758 D19 3.13418 -0.00001 -0.00013 0.00094 0.00080 3.13498 D20 -0.00572 0.00000 0.00020 0.00151 0.00170 -0.00402 D21 -2.13815 0.00000 0.00388 -0.03465 -0.03075 -2.16889 D22 -0.10986 0.00000 0.00151 -0.03571 -0.03419 -0.14405 D23 2.01729 0.00001 0.00396 -0.03433 -0.03040 1.98689 D24 1.02859 0.00008 0.00036 -0.03039 -0.03001 0.99858 D25 3.05687 0.00008 -0.00202 -0.03145 -0.03345 3.02343 D26 -1.09916 0.00008 0.00044 -0.03007 -0.02966 -1.12881 D27 0.00014 0.00000 -0.00058 0.00142 0.00083 0.00097 D28 -3.13974 0.00005 -0.00074 0.00211 0.00137 -3.13838 D29 3.11775 -0.00007 0.00277 -0.00266 0.00010 3.11785 D30 -0.02213 -0.00002 0.00261 -0.00196 0.00064 -0.02149 D31 0.73194 0.00004 0.00373 0.03668 0.04036 0.77229 D32 2.84951 0.00009 0.00150 0.03656 0.03802 2.88753 D33 -1.42490 0.00005 0.00126 0.03742 0.03869 -1.38621 D34 0.00013 0.00001 -0.00028 0.00020 -0.00007 0.00006 D35 3.13834 0.00003 -0.00021 0.00036 0.00015 3.13849 D36 -3.13977 0.00001 0.00005 0.00077 0.00083 -3.13895 D37 -0.00156 0.00004 0.00013 0.00093 0.00105 -0.00051 D38 -0.00575 0.00001 0.00051 0.00029 0.00080 -0.00495 D39 3.14117 -0.00001 0.00066 -0.00057 0.00009 3.14127 D40 3.13413 -0.00005 0.00067 -0.00040 0.00026 3.13440 D41 -0.00213 -0.00006 0.00082 -0.00126 -0.00044 -0.00257 D42 0.00560 -0.00001 -0.00007 -0.00111 -0.00118 0.00442 D43 -3.13261 -0.00003 -0.00015 -0.00126 -0.00141 -3.13402 D44 -3.14132 0.00001 -0.00023 -0.00025 -0.00048 3.14139 D45 0.00365 -0.00002 -0.00030 -0.00040 -0.00070 0.00295 D46 -1.06126 0.00016 -0.00508 -0.01152 -0.01653 -1.07779 D47 0.89269 -0.00006 -0.00478 -0.01401 -0.01877 0.87392 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.066441 0.001800 NO RMS Displacement 0.017457 0.001200 NO Predicted change in Energy=-1.846397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862525 -1.015278 1.129938 2 6 0 -0.416067 -0.521661 0.543657 3 6 0 -0.565297 0.792701 0.070120 4 6 0 0.548464 1.805467 0.045646 5 1 0 -1.400760 -2.424907 0.849574 6 1 0 0.980028 -2.106934 0.989301 7 6 0 -1.512398 -1.403602 0.489814 8 6 0 -1.806781 1.205777 -0.445025 9 1 0 0.270723 2.731394 0.594034 10 6 0 -2.888174 0.327787 -0.489616 11 6 0 -2.738695 -0.983690 -0.022239 12 1 0 -1.925510 2.223539 -0.816013 13 1 0 -3.844643 0.658465 -0.890221 14 1 0 -3.579069 -1.674905 -0.061829 15 16 0 2.316182 -0.160665 0.447603 16 8 0 1.745394 1.406238 0.710222 17 8 0 2.375151 -0.440816 -0.987271 18 1 0 0.816891 2.064100 -1.001930 19 1 0 0.857794 -0.848024 2.227673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490699 0.000000 3 C 2.535878 1.405011 0.000000 4 C 3.038243 2.567851 1.505575 0.000000 5 H 2.681067 2.164613 3.414462 4.726715 0.000000 6 H 1.106932 2.158881 3.411862 4.047667 2.405988 7 C 2.490144 1.408070 2.428352 3.839604 1.088556 8 C 3.812976 2.428089 1.406161 2.479429 3.875913 9 H 3.830793 3.325145 2.175303 1.111401 5.426472 10 C 4.300526 2.810787 2.434175 3.778958 3.403404 11 C 3.781177 2.434812 2.808515 4.311545 2.151101 12 H 4.695721 3.415149 2.163957 2.652883 4.965642 13 H 5.388867 3.899210 3.419706 4.635823 4.301934 14 H 4.645770 3.420696 3.897347 5.400099 2.477537 15 S 1.819082 2.757667 3.058483 2.674335 4.370815 16 O 2.611389 2.901112 2.474964 1.426073 4.959372 17 O 2.664698 3.184521 3.359446 3.074003 4.644149 18 H 3.745599 3.255025 2.162450 1.111918 5.338280 19 H 1.110414 2.136620 3.061405 3.449339 3.080061 6 7 8 9 10 6 H 0.000000 7 C 2.637489 0.000000 8 C 4.560443 2.787372 0.000000 9 H 4.905993 4.504284 2.779060 0.000000 10 C 4.803961 2.418626 1.393651 4.114639 0.000000 11 C 4.014198 1.393674 2.416811 4.820606 1.400271 12 H 5.518542 3.877112 1.089757 2.658869 2.151077 13 H 5.870049 3.405287 2.156532 4.841104 1.088424 14 H 4.698604 2.156164 3.403846 5.887829 2.161276 15 S 2.422128 4.025506 4.434272 3.545328 5.310582 16 O 3.606389 4.307782 3.740685 1.985999 4.906385 17 O 2.937542 4.268697 4.527014 4.122143 5.342378 18 H 4.624839 4.435747 2.816118 1.814024 4.123682 19 H 1.770130 2.991092 4.296670 3.978148 4.774774 11 12 13 14 15 11 C 0.000000 12 H 3.402597 0.000000 13 H 2.161755 2.477507 0.000000 14 H 1.088841 4.301270 2.490256 0.000000 15 S 5.142947 5.027236 6.357398 6.107899 0.000000 16 O 5.133742 4.058683 5.862516 6.199952 1.688180 17 O 5.232344 5.061996 6.316936 6.150785 1.463156 18 H 4.784456 2.753316 4.870133 5.847086 3.049360 19 H 4.244436 5.142500 5.839836 5.060761 2.401668 16 17 18 19 16 O 0.000000 17 O 2.586443 0.000000 18 H 2.055812 2.950084 0.000000 19 H 2.858704 3.578276 4.348848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740706 -1.313831 0.626302 2 6 0 -0.547220 -0.644558 0.286446 3 6 0 -0.648951 0.747562 0.126112 4 6 0 0.522870 1.688623 0.215522 5 1 0 -1.625596 -2.521306 0.264731 6 1 0 0.774254 -2.351147 0.241403 7 6 0 -1.699668 -1.441598 0.147692 8 6 0 -1.899324 1.320896 -0.165683 9 1 0 0.353139 2.481239 0.975892 10 6 0 -3.035887 0.524969 -0.296023 11 6 0 -2.934233 -0.862984 -0.141069 12 1 0 -1.981614 2.399972 -0.293719 13 1 0 -3.998700 0.979617 -0.521747 14 1 0 -3.818476 -1.489098 -0.249090 15 16 0 2.185260 -0.396128 0.009742 16 8 0 1.742313 1.097604 0.659753 17 8 0 2.105836 -0.352871 -1.450616 18 1 0 0.719349 2.161032 -0.771690 19 1 0 0.838537 -1.394611 1.729444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1154302 0.7482052 0.6266213 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 343.6323179005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002830 0.000939 -0.000046 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779448215346E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001687752 -0.000876009 0.000679746 2 6 0.000383971 -0.000418559 0.000323754 3 6 -0.000215792 0.000137772 0.000002494 4 6 -0.000924265 0.000448722 -0.000193326 5 1 0.000012517 -0.000059256 0.000015284 6 1 -0.000053862 0.000090778 -0.000389893 7 6 -0.000116076 0.000247458 -0.000072775 8 6 0.000054187 -0.000013562 0.000011892 9 1 0.000081668 0.000028845 0.000005273 10 6 -0.000082074 -0.000311098 0.000003882 11 6 0.000043348 0.000192187 -0.000123947 12 1 -0.000007770 -0.000008706 -0.000050066 13 1 0.000063264 -0.000005638 0.000053147 14 1 0.000036526 0.000031436 0.000054422 15 16 0.001401471 0.000371599 -0.000002304 16 8 0.000763013 0.000299862 -0.000046986 17 8 0.000077715 -0.000098619 -0.000107376 18 1 0.000016641 -0.000093448 0.000007160 19 1 0.000153270 0.000036235 -0.000170381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687752 RMS 0.000396498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501169 RMS 0.000210092 Search for a local minimum. Step number 21 out of a maximum of 111 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 18 19 20 21 DE= -1.72D-05 DEPred=-1.85D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 6.9698D-01 3.9652D-01 Trust test= 9.30D-01 RLast= 1.32D-01 DXMaxT set to 4.14D-01 ITU= 1 1 1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00067 0.00375 0.01385 0.01463 0.01702 Eigenvalues --- 0.01781 0.01833 0.02045 0.02073 0.02192 Eigenvalues --- 0.02390 0.04791 0.05618 0.06378 0.07460 Eigenvalues --- 0.07909 0.09708 0.11311 0.11616 0.12290 Eigenvalues --- 0.13201 0.15657 0.16001 0.16007 0.16108 Eigenvalues --- 0.20202 0.21023 0.22007 0.22431 0.23543 Eigenvalues --- 0.24739 0.26820 0.32135 0.34795 0.34852 Eigenvalues --- 0.34942 0.35044 0.35168 0.35715 0.35944 Eigenvalues --- 0.36290 0.36563 0.36911 0.37547 0.40342 Eigenvalues --- 0.44589 0.48281 0.51551 0.58067 0.65360 Eigenvalues --- 1.07075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-7.93287989D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41926 0.02659 -0.74854 0.30268 Iteration 1 RMS(Cart)= 0.01080268 RMS(Int)= 0.00007461 Iteration 2 RMS(Cart)= 0.00008735 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81701 -0.00034 -0.00016 -0.00096 -0.00113 2.81588 R2 2.09180 -0.00005 -0.00027 0.00034 0.00007 2.09186 R3 3.43757 0.00150 0.00143 0.00067 0.00210 3.43966 R4 2.09838 -0.00016 -0.00094 -0.00032 -0.00126 2.09712 R5 2.65509 0.00031 -0.00009 0.00032 0.00022 2.65530 R6 2.66087 -0.00007 0.00030 0.00030 0.00059 2.66146 R7 2.84512 0.00023 0.00032 0.00019 0.00052 2.84564 R8 2.65726 0.00000 -0.00061 0.00045 -0.00016 2.65710 R9 2.10024 0.00001 0.00030 -0.00018 0.00012 2.10036 R10 2.69489 0.00093 -0.00102 0.00175 0.00074 2.69563 R11 2.10122 -0.00002 -0.00051 0.00005 -0.00046 2.10076 R12 2.05707 0.00006 -0.00007 0.00017 0.00009 2.05717 R13 2.63366 -0.00011 0.00037 -0.00025 0.00013 2.63379 R14 2.63362 0.00005 0.00037 -0.00003 0.00034 2.63396 R15 2.05934 0.00001 -0.00002 0.00007 0.00005 2.05940 R16 2.64613 -0.00030 -0.00065 -0.00002 -0.00065 2.64548 R17 2.05682 -0.00008 -0.00004 -0.00010 -0.00014 2.05669 R18 2.05761 -0.00005 -0.00002 -0.00004 -0.00006 2.05756 R19 3.19020 0.00048 -0.00173 -0.00053 -0.00225 3.18795 R20 2.76496 0.00013 0.00089 0.00044 0.00133 2.76630 A1 1.94727 -0.00008 0.00060 -0.00185 -0.00122 1.94605 A2 1.96310 0.00010 0.00068 0.00264 0.00323 1.96634 A3 1.91269 0.00003 0.00172 0.00034 0.00208 1.91477 A4 1.90799 -0.00004 -0.00260 -0.00124 -0.00381 1.90418 A5 1.84897 0.00016 -0.00086 0.00060 -0.00027 1.84870 A6 1.87912 -0.00017 0.00039 -0.00058 -0.00019 1.87893 A7 2.13344 0.00015 0.00172 0.00166 0.00334 2.13677 A8 2.06628 -0.00002 -0.00101 -0.00126 -0.00222 2.06406 A9 2.08329 -0.00013 -0.00073 -0.00037 -0.00110 2.08219 A10 2.16058 0.00010 -0.00003 0.00036 0.00031 2.16090 A11 2.08524 -0.00007 0.00043 -0.00012 0.00032 2.08556 A12 2.03707 -0.00002 -0.00044 -0.00024 -0.00063 2.03644 A13 1.94715 0.00013 -0.00037 0.00033 -0.00003 1.94712 A14 2.00976 0.00003 -0.00069 -0.00073 -0.00145 2.00831 A15 1.92876 -0.00009 0.00028 0.00074 0.00103 1.92979 A16 1.78548 -0.00004 0.00154 -0.00199 -0.00044 1.78504 A17 1.90860 0.00002 -0.00082 0.00013 -0.00070 1.90790 A18 1.87711 -0.00005 0.00008 0.00142 0.00151 1.87863 A19 2.08882 -0.00006 0.00014 -0.00026 -0.00011 2.08870 A20 2.10648 0.00011 0.00043 0.00040 0.00082 2.10730 A21 2.08788 -0.00005 -0.00057 -0.00014 -0.00071 2.08718 A22 2.10799 0.00003 0.00019 0.00020 0.00038 2.10837 A23 2.08893 0.00001 0.00022 -0.00008 0.00015 2.08908 A24 2.08626 -0.00004 -0.00041 -0.00013 -0.00053 2.08573 A25 2.09040 0.00001 -0.00020 -0.00011 -0.00031 2.09009 A26 2.09699 -0.00002 -0.00024 0.00004 -0.00020 2.09679 A27 2.09579 0.00000 0.00045 0.00007 0.00051 2.09630 A28 2.09296 0.00005 -0.00010 -0.00001 -0.00011 2.09285 A29 2.09579 -0.00005 -0.00026 -0.00007 -0.00033 2.09546 A30 2.09444 0.00000 0.00036 0.00008 0.00044 2.09487 A31 1.67852 -0.00009 0.00204 0.00289 0.00487 1.68339 A32 1.88610 -0.00015 -0.00268 -0.00027 -0.00295 1.88314 A33 1.92186 -0.00004 -0.00079 0.00060 -0.00016 1.92170 A34 2.06136 0.00000 0.00078 -0.00001 0.00077 2.06213 D1 -2.65393 0.00013 0.01051 0.01203 0.02256 -2.63137 D2 0.50827 0.00012 0.01177 0.00970 0.02148 0.52975 D3 -0.50249 0.00010 0.00805 0.01098 0.01905 -0.48344 D4 2.65971 0.00008 0.00931 0.00865 0.01796 2.67767 D5 1.58709 -0.00004 0.01014 0.01219 0.02233 1.60943 D6 -1.53389 -0.00005 0.01139 0.00986 0.02125 -1.51264 D7 0.89134 -0.00019 -0.00757 -0.01054 -0.01811 0.87323 D8 -1.09001 -0.00007 -0.00685 -0.01228 -0.01912 -1.10913 D9 3.06459 -0.00025 -0.00824 -0.01198 -0.02023 3.04435 D10 1.08324 -0.00014 -0.00752 -0.01372 -0.02124 1.06200 D11 -1.21762 -0.00017 -0.01039 -0.01221 -0.02259 -1.24021 D12 3.08422 -0.00005 -0.00967 -0.01395 -0.02360 3.06062 D13 0.05085 0.00005 -0.00182 -0.00161 -0.00343 0.04741 D14 -3.11731 -0.00002 -0.00196 -0.00163 -0.00360 -3.12090 D15 -3.11155 0.00006 -0.00308 0.00074 -0.00235 -3.11390 D16 0.00349 -0.00001 -0.00322 0.00071 -0.00251 0.00097 D17 -0.02661 0.00002 -0.00032 0.00185 0.00153 -0.02508 D18 3.11758 0.00001 0.00026 0.00225 0.00251 3.12009 D19 3.13498 0.00000 0.00087 -0.00044 0.00043 3.13541 D20 -0.00402 0.00000 0.00145 -0.00004 0.00141 -0.00261 D21 -2.16889 -0.00003 -0.00518 -0.00430 -0.00948 -2.17838 D22 -0.14405 0.00003 -0.00389 -0.00713 -0.01104 -0.15509 D23 1.98689 -0.00008 -0.00408 -0.00521 -0.00929 1.97760 D24 0.99858 0.00004 -0.00507 -0.00428 -0.00933 0.98925 D25 3.02343 0.00010 -0.00378 -0.00710 -0.01089 3.01253 D26 -1.12881 -0.00001 -0.00396 -0.00518 -0.00914 -1.13796 D27 0.00097 0.00002 0.00258 -0.00080 0.00178 0.00275 D28 -3.13838 0.00004 0.00280 -0.00029 0.00251 -3.13587 D29 3.11785 -0.00005 0.00247 -0.00082 0.00164 3.11950 D30 -0.02149 -0.00003 0.00268 -0.00031 0.00237 -0.01912 D31 0.77229 -0.00011 0.00353 0.00512 0.00865 0.78094 D32 2.88753 0.00004 0.00378 0.00377 0.00754 2.89506 D33 -1.38621 0.00002 0.00358 0.00356 0.00714 -1.37907 D34 0.00006 0.00001 0.00102 -0.00055 0.00048 0.00053 D35 3.13849 0.00003 0.00063 0.00080 0.00143 3.13992 D36 -3.13895 0.00001 0.00161 -0.00015 0.00146 -3.13749 D37 -0.00051 0.00002 0.00121 0.00120 0.00241 0.00190 D38 -0.00495 -0.00001 -0.00012 0.00022 0.00010 -0.00485 D39 3.14127 -0.00002 -0.00089 0.00009 -0.00080 3.14047 D40 3.13440 -0.00003 -0.00033 -0.00029 -0.00062 3.13377 D41 -0.00257 -0.00004 -0.00110 -0.00042 -0.00152 -0.00409 D42 0.00442 -0.00001 -0.00169 0.00046 -0.00123 0.00319 D43 -3.13402 -0.00002 -0.00130 -0.00089 -0.00219 -3.13621 D44 3.14139 0.00000 -0.00092 0.00059 -0.00034 3.14106 D45 0.00295 -0.00001 -0.00053 -0.00076 -0.00129 0.00166 D46 -1.07779 0.00040 0.00140 0.00322 0.00467 -1.07312 D47 0.87392 0.00019 -0.00085 0.00435 0.00352 0.87744 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.048982 0.001800 NO RMS Displacement 0.010803 0.001200 NO Predicted change in Energy=-1.230692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861962 -1.019499 1.124624 2 6 0 -0.416119 -0.521124 0.542792 3 6 0 -0.566022 0.792751 0.067779 4 6 0 0.547580 1.806022 0.040407 5 1 0 -1.403409 -2.422371 0.854492 6 1 0 0.983991 -2.107839 0.963380 7 6 0 -1.514407 -1.401392 0.493462 8 6 0 -1.807892 1.205466 -0.446499 9 1 0 0.266639 2.736390 0.579703 10 6 0 -2.890543 0.328554 -0.487230 11 6 0 -2.741613 -0.981440 -0.016564 12 1 0 -1.926307 2.222108 -0.820732 13 1 0 -3.847262 0.659739 -0.886625 14 1 0 -3.582968 -1.671696 -0.050915 15 16 0 2.319051 -0.152249 0.462909 16 8 0 1.740116 1.411845 0.716634 17 8 0 2.396910 -0.433465 -0.971576 18 1 0 0.821713 2.056870 -1.007327 19 1 0 0.854335 -0.873685 2.224723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490100 0.000000 3 C 2.537777 1.405125 0.000000 4 C 3.042685 2.568407 1.505848 0.000000 5 H 2.678232 2.164864 3.414256 4.727410 0.000000 6 H 1.106966 2.157514 3.408528 4.044829 2.410491 7 C 2.488240 1.408382 2.427942 3.839864 1.088605 8 C 3.814056 2.428342 1.406078 2.479112 3.875227 9 H 3.841621 3.328501 2.175574 1.111464 5.429308 10 C 4.300769 2.811703 2.434525 3.779154 3.402848 11 C 3.780148 2.435712 2.808570 4.311843 2.150770 12 H 4.697539 3.415433 2.163998 2.652321 4.964975 13 H 5.389040 3.900052 3.419812 4.635514 4.301547 14 H 4.643776 3.421291 3.897377 5.400397 2.476641 15 S 1.820192 2.761088 3.061503 2.674219 4.377613 16 O 2.617067 2.901023 2.474381 1.426465 4.960036 17 O 2.663373 3.195954 3.370879 3.075619 4.661833 18 H 3.743111 3.252868 2.163251 1.111674 5.336772 19 H 1.109747 2.137112 3.073571 3.470759 3.061596 6 7 8 9 10 6 H 0.000000 7 C 2.638538 0.000000 8 C 4.556354 2.786641 0.000000 9 H 4.912062 4.505641 2.774977 0.000000 10 C 4.801281 2.418309 1.393832 4.111426 0.000000 11 C 4.013626 1.393744 2.416452 4.819479 1.399925 12 H 5.513740 3.876405 1.089785 2.652304 2.150935 13 H 5.867112 3.405159 2.156515 4.835987 1.088352 14 H 4.698524 2.156004 3.403740 5.886286 2.161208 15 S 2.420163 4.031959 4.438702 3.545459 5.317313 16 O 3.608432 4.307670 3.739496 1.986028 4.905692 17 O 2.922999 4.287378 4.543364 4.122196 5.363993 18 H 4.610295 4.435019 2.820326 1.813428 4.127763 19 H 1.769444 2.981053 4.306479 4.010502 4.777467 11 12 13 14 15 11 C 0.000000 12 H 3.402077 0.000000 13 H 2.161696 2.476975 0.000000 14 H 1.088811 4.301029 2.490753 0.000000 15 S 5.150513 5.030743 6.364274 6.116090 0.000000 16 O 5.133351 4.057423 5.861305 6.199401 1.686989 17 O 5.255164 5.075925 6.339715 6.175740 1.463861 18 H 4.786463 2.759300 4.875025 5.849627 3.046937 19 H 4.238612 5.156618 5.842679 5.050248 2.402052 16 17 18 19 16 O 0.000000 17 O 2.585845 0.000000 18 H 2.057077 2.946912 0.000000 19 H 2.877948 3.576263 4.362954 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737985 -1.320089 0.611532 2 6 0 -0.548905 -0.645954 0.280090 3 6 0 -0.651238 0.746503 0.122074 4 6 0 0.520569 1.688150 0.210086 5 1 0 -1.629789 -2.521575 0.260815 6 1 0 0.773829 -2.348738 0.204136 7 6 0 -1.703171 -1.441601 0.145348 8 6 0 -1.902084 1.320426 -0.166114 9 1 0 0.348184 2.485306 0.965187 10 6 0 -3.039857 0.525399 -0.293288 11 6 0 -2.938602 -0.862258 -0.138545 12 1 0 -1.984241 2.399484 -0.294632 13 1 0 -4.002887 0.981143 -0.515506 14 1 0 -3.823600 -1.488039 -0.241924 15 16 0 2.188147 -0.393646 0.018379 16 8 0 1.737250 1.098117 0.664341 17 8 0 2.125978 -0.348481 -1.443464 18 1 0 0.721309 2.155316 -0.778488 19 1 0 0.832832 -1.425088 1.712222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1200964 0.7462626 0.6246501 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 343.5254826384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000866 0.000776 -0.000221 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779697908521E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911743 -0.000606194 0.000481001 2 6 -0.000177884 -0.000335215 0.000105717 3 6 0.000082647 0.000157762 -0.000011477 4 6 -0.000920369 0.000216978 0.000065017 5 1 0.000030328 -0.000035185 0.000052379 6 1 -0.000119517 -0.000078876 -0.000367896 7 6 -0.000058319 0.000253558 -0.000145500 8 6 -0.000083813 -0.000069773 -0.000056148 9 1 0.000091628 -0.000003093 0.000013039 10 6 0.000031427 0.000001364 0.000003312 11 6 0.000138063 0.000007531 0.000065025 12 1 0.000004218 0.000007530 0.000006364 13 1 0.000033974 -0.000016209 0.000017969 14 1 0.000020679 0.000013663 -0.000006057 15 16 0.001196307 0.000007569 -0.000519315 16 8 0.000439344 0.000462814 -0.000084471 17 8 0.000070850 0.000042170 0.000365285 18 1 0.000082559 -0.000184922 -0.000034249 19 1 0.000049622 0.000158527 0.000050004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196307 RMS 0.000300391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175791 RMS 0.000167729 Search for a local minimum. Step number 22 out of a maximum of 111 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 18 19 20 21 22 DE= -2.50D-05 DEPred=-1.23D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 6.9698D-01 2.3669D-01 Trust test= 2.03D+00 RLast= 7.89D-02 DXMaxT set to 4.14D-01 ITU= 1 1 1 1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00046 0.00361 0.01390 0.01447 0.01622 Eigenvalues --- 0.01782 0.01787 0.02051 0.02073 0.02184 Eigenvalues --- 0.02399 0.05030 0.05654 0.05998 0.07340 Eigenvalues --- 0.08086 0.09863 0.11526 0.11954 0.12364 Eigenvalues --- 0.12902 0.15585 0.16001 0.16007 0.16117 Eigenvalues --- 0.19975 0.21125 0.22009 0.22506 0.23407 Eigenvalues --- 0.24680 0.25383 0.33141 0.34095 0.34816 Eigenvalues --- 0.34856 0.34953 0.35164 0.35658 0.35891 Eigenvalues --- 0.36344 0.36610 0.36824 0.37289 0.40811 Eigenvalues --- 0.45216 0.46889 0.51610 0.53908 0.66168 Eigenvalues --- 1.10777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.24542997D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45168 -1.00681 -0.80069 0.14655 0.20927 Iteration 1 RMS(Cart)= 0.03083089 RMS(Int)= 0.00057297 Iteration 2 RMS(Cart)= 0.00068932 RMS(Int)= 0.00017870 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81588 0.00000 -0.00152 0.00117 -0.00035 2.81553 R2 2.09186 0.00012 0.00012 0.00096 0.00108 2.09294 R3 3.43966 0.00118 0.00419 -0.00028 0.00393 3.44359 R4 2.09712 0.00007 -0.00141 0.00042 -0.00099 2.09613 R5 2.65530 0.00014 -0.00028 0.00036 -0.00006 2.65524 R6 2.66146 -0.00020 0.00080 -0.00003 0.00073 2.66219 R7 2.84564 -0.00005 0.00077 -0.00079 -0.00008 2.84556 R8 2.65710 0.00002 -0.00013 0.00009 -0.00008 2.65702 R9 2.10036 -0.00002 -0.00010 -0.00010 -0.00019 2.10017 R10 2.69563 0.00059 0.00081 -0.00002 0.00078 2.69641 R11 2.10076 0.00001 -0.00046 0.00020 -0.00025 2.10051 R12 2.05717 0.00005 0.00027 0.00008 0.00035 2.05751 R13 2.63379 -0.00017 0.00000 -0.00018 -0.00013 2.63367 R14 2.63396 -0.00009 0.00039 -0.00026 0.00017 2.63413 R15 2.05940 0.00000 0.00014 -0.00008 0.00005 2.05945 R16 2.64548 -0.00007 -0.00100 0.00051 -0.00040 2.64507 R17 2.05669 -0.00004 -0.00029 0.00004 -0.00025 2.05644 R18 2.05756 -0.00002 -0.00015 0.00006 -0.00009 2.05747 R19 3.18795 0.00052 0.00156 -0.00049 0.00115 3.18910 R20 2.76630 -0.00036 0.00176 -0.00023 0.00153 2.76782 A1 1.94605 -0.00016 -0.00263 -0.00226 -0.00469 1.94136 A2 1.96634 0.00015 0.00766 0.00280 0.00990 1.97623 A3 1.91477 -0.00006 0.00179 -0.00107 0.00086 1.91563 A4 1.90418 -0.00001 -0.00597 -0.00067 -0.00637 1.89781 A5 1.84870 0.00019 0.00082 0.00134 0.00208 1.85078 A6 1.87893 -0.00012 -0.00208 -0.00016 -0.00219 1.87674 A7 2.13677 0.00001 0.00576 0.00039 0.00562 2.14240 A8 2.06406 0.00002 -0.00385 -0.00054 -0.00393 2.06012 A9 2.08219 -0.00003 -0.00192 0.00013 -0.00172 2.08048 A10 2.16090 0.00009 0.00049 -0.00049 -0.00058 2.16032 A11 2.08556 -0.00005 0.00075 -0.00002 0.00084 2.08640 A12 2.03644 -0.00004 -0.00141 0.00057 -0.00034 2.03610 A13 1.94712 0.00010 0.00207 0.00078 0.00305 1.95018 A14 2.00831 0.00016 -0.00387 0.00021 -0.00435 2.00396 A15 1.92979 -0.00012 -0.00045 -0.00073 -0.00107 1.92872 A16 1.78504 -0.00010 -0.00118 0.00009 -0.00086 1.78418 A17 1.90790 0.00008 -0.00042 0.00081 0.00034 1.90824 A18 1.87863 -0.00012 0.00396 -0.00110 0.00308 1.88171 A19 2.08870 -0.00006 -0.00040 -0.00005 -0.00039 2.08831 A20 2.10730 0.00006 0.00147 -0.00016 0.00120 2.10850 A21 2.08718 0.00001 -0.00108 0.00022 -0.00081 2.08637 A22 2.10837 -0.00001 0.00052 -0.00011 0.00029 2.10866 A23 2.08908 0.00000 0.00015 -0.00010 0.00011 2.08919 A24 2.08573 0.00001 -0.00067 0.00022 -0.00039 2.08534 A25 2.09009 0.00000 -0.00062 0.00009 -0.00051 2.08958 A26 2.09679 0.00001 -0.00017 0.00007 -0.00012 2.09668 A27 2.09630 0.00000 0.00080 -0.00016 0.00063 2.09693 A28 2.09285 0.00003 -0.00019 0.00007 -0.00010 2.09275 A29 2.09546 -0.00002 -0.00044 0.00009 -0.00036 2.09510 A30 2.09487 -0.00002 0.00064 -0.00016 0.00047 2.09534 A31 1.68339 -0.00020 0.00678 0.00097 0.00714 1.69053 A32 1.88314 -0.00006 -0.00343 -0.00036 -0.00382 1.87932 A33 1.92170 -0.00001 -0.00445 -0.00001 -0.00430 1.91740 A34 2.06213 0.00000 -0.00438 -0.00042 -0.00530 2.05683 D1 -2.63137 0.00005 0.03973 0.00973 0.04958 -2.58179 D2 0.52975 0.00005 0.04031 0.01071 0.05111 0.58086 D3 -0.48344 0.00004 0.03561 0.00922 0.04497 -0.43847 D4 2.67767 0.00003 0.03619 0.01020 0.04651 2.72418 D5 1.60943 -0.00005 0.03919 0.01011 0.04931 1.65874 D6 -1.51264 -0.00005 0.03977 0.01109 0.05084 -1.46180 D7 0.87323 -0.00015 -0.03458 -0.00793 -0.04258 0.83064 D8 -1.10913 -0.00004 -0.03158 -0.00821 -0.03976 -1.14889 D9 3.04435 -0.00025 -0.03698 -0.00937 -0.04645 2.99791 D10 1.06200 -0.00014 -0.03397 -0.00965 -0.04362 1.01837 D11 -1.24021 -0.00009 -0.04017 -0.00823 -0.04837 -1.28858 D12 3.06062 0.00002 -0.03717 -0.00851 -0.04554 3.01507 D13 0.04741 0.00001 0.00411 -0.00212 0.00204 0.04945 D14 -3.12090 -0.00002 -0.00220 0.00096 -0.00123 -3.12213 D15 -3.11390 0.00002 0.00351 -0.00311 0.00046 -3.11343 D16 0.00097 -0.00002 -0.00280 -0.00003 -0.00280 -0.00183 D17 -0.02508 0.00002 0.00023 -0.00026 -0.00002 -0.02510 D18 3.12009 0.00001 0.00136 -0.00139 -0.00003 3.12005 D19 3.13541 0.00002 0.00070 0.00068 0.00137 3.13678 D20 -0.00261 0.00000 0.00184 -0.00045 0.00136 -0.00125 D21 -2.17838 -0.00002 -0.04032 -0.00728 -0.04754 -2.22592 D22 -0.15509 0.00003 -0.04293 -0.00646 -0.04938 -0.20447 D23 1.97760 -0.00011 -0.04087 -0.00835 -0.04934 1.92827 D24 0.98925 0.00001 -0.03420 -0.01027 -0.04438 0.94487 D25 3.01253 0.00006 -0.03681 -0.00946 -0.04622 2.96631 D26 -1.13796 -0.00007 -0.03475 -0.01134 -0.04617 -1.18413 D27 0.00275 0.00002 0.00185 0.00031 0.00215 0.00490 D28 -3.13587 0.00001 0.00339 -0.00164 0.00176 -3.13410 D29 3.11950 -0.00001 -0.00399 0.00316 -0.00089 3.11860 D30 -0.01912 -0.00002 -0.00245 0.00121 -0.00128 -0.02040 D31 0.78094 -0.00007 0.03681 0.00651 0.04315 0.82410 D32 2.89506 0.00007 0.03647 0.00764 0.04399 2.93906 D33 -1.37907 0.00007 0.03700 0.00817 0.04519 -1.33388 D34 0.00053 0.00001 0.00014 0.00065 0.00080 0.00133 D35 3.13992 0.00000 0.00195 -0.00095 0.00102 3.14094 D36 -3.13749 0.00000 0.00127 -0.00048 0.00078 -3.13671 D37 0.00190 -0.00001 0.00309 -0.00208 0.00100 0.00291 D38 -0.00485 -0.00001 0.00013 -0.00011 0.00001 -0.00484 D39 3.14047 -0.00001 -0.00130 0.00005 -0.00125 3.13922 D40 3.13377 0.00000 -0.00141 0.00183 0.00039 3.13417 D41 -0.00409 0.00000 -0.00284 0.00200 -0.00086 -0.00495 D42 0.00319 -0.00001 -0.00112 -0.00037 -0.00148 0.00171 D43 -3.13621 0.00000 -0.00294 0.00123 -0.00170 -3.13790 D44 3.14106 -0.00001 0.00030 -0.00053 -0.00023 3.14083 D45 0.00166 0.00000 -0.00151 0.00107 -0.00045 0.00122 D46 -1.07312 0.00036 -0.00027 0.00088 0.00098 -1.07214 D47 0.87744 0.00021 -0.00222 0.00091 -0.00125 0.87620 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.119035 0.001800 NO RMS Displacement 0.030808 0.001200 NO Predicted change in Energy=-2.020107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861225 -1.029080 1.110170 2 6 0 -0.416951 -0.521819 0.536765 3 6 0 -0.568703 0.791972 0.062204 4 6 0 0.547199 1.802285 0.023618 5 1 0 -1.408344 -2.419482 0.858899 6 1 0 0.994528 -2.108368 0.900390 7 6 0 -1.518998 -1.398495 0.497234 8 6 0 -1.813059 1.206746 -0.444235 9 1 0 0.259152 2.752918 0.522068 10 6 0 -2.898470 0.332724 -0.475720 11 6 0 -2.749277 -0.976398 -0.003348 12 1 0 -1.931741 2.223018 -0.819469 13 1 0 -3.857150 0.666209 -0.868076 14 1 0 -3.592558 -1.664620 -0.028600 15 16 0 2.326737 -0.130041 0.506288 16 8 0 1.720268 1.426783 0.743955 17 8 0 2.454925 -0.400571 -0.927461 18 1 0 0.845649 2.012937 -1.026179 19 1 0 0.841322 -0.931730 2.214935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489913 0.000000 3 C 2.541488 1.405092 0.000000 4 C 3.048908 2.567949 1.505808 0.000000 5 H 2.673443 2.165123 3.413673 4.727067 0.000000 6 H 1.107538 2.154446 3.399738 4.032622 2.423284 7 C 2.485482 1.408769 2.427027 3.839072 1.088789 8 C 3.816659 2.428871 1.406037 2.478784 3.874466 9 H 3.874515 3.343835 2.177643 1.111362 5.444973 10 C 4.301728 2.813060 2.434766 3.779098 3.402400 11 C 3.778680 2.436823 2.808262 4.311445 2.150363 12 H 4.701096 3.415858 2.164049 2.651972 4.964239 13 H 5.389854 3.901276 3.419813 4.635092 4.301231 14 H 4.640785 3.422004 3.897023 5.399976 2.475533 15 S 1.822271 2.771686 3.070975 2.670882 4.395077 16 O 2.627420 2.899600 2.471266 1.426877 4.959353 17 O 2.662113 3.225885 3.397635 3.065379 4.710831 18 H 3.717270 3.234492 2.162342 1.111540 5.317926 19 H 1.109224 2.137178 3.097349 3.516136 3.018814 6 7 8 9 10 6 H 0.000000 7 C 2.642776 0.000000 8 C 4.547586 2.785698 0.000000 9 H 4.931127 4.516267 2.760154 0.000000 10 C 4.796670 2.417996 1.393923 4.101646 0.000000 11 C 4.014246 1.393677 2.415989 4.820219 1.399713 12 H 5.502896 3.875489 1.089814 2.623076 2.150799 13 H 5.862127 3.405001 2.156416 4.819834 1.088220 14 H 4.701201 2.155684 3.403544 5.886726 2.161263 15 S 2.417411 4.049535 4.452909 3.547761 5.336785 16 O 3.612266 4.305335 3.734248 1.985630 4.900746 17 O 2.896613 4.337934 4.586138 4.106951 5.422235 18 H 4.551811 4.421562 2.838544 1.813455 4.140598 19 H 1.770869 2.956260 4.323193 4.096505 4.777500 11 12 13 14 15 11 C 0.000000 12 H 3.401570 0.000000 13 H 2.161781 2.476533 0.000000 14 H 1.088765 4.300873 2.491483 0.000000 15 S 5.171263 5.042732 6.384618 6.138329 0.000000 16 O 5.129383 4.051598 5.855315 6.195137 1.687600 17 O 5.316887 5.112506 6.401862 6.243222 1.464669 18 H 4.786000 2.792984 4.894384 5.849552 3.022321 19 H 4.220802 5.181690 5.842431 5.022934 2.401799 16 17 18 19 16 O 0.000000 17 O 2.583134 0.000000 18 H 2.059589 2.902505 0.000000 19 H 2.915289 3.572184 4.379029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731510 -1.334946 0.571508 2 6 0 -0.554391 -0.650540 0.258635 3 6 0 -0.657326 0.742875 0.110037 4 6 0 0.517039 1.682146 0.188107 5 1 0 -1.640582 -2.523426 0.242884 6 1 0 0.772308 -2.341662 0.111617 7 6 0 -1.712721 -1.442542 0.133583 8 6 0 -1.910056 1.320373 -0.162180 9 1 0 0.338903 2.504353 0.914309 10 6 0 -3.050969 0.528327 -0.280509 11 6 0 -2.950451 -0.859928 -0.132724 12 1 0 -1.991678 2.400177 -0.284886 13 1 0 -4.015344 0.987291 -0.489209 14 1 0 -3.837546 -1.484021 -0.227490 15 16 0 2.196423 -0.389520 0.041537 16 8 0 1.720263 1.096747 0.683625 17 8 0 2.180266 -0.327495 -1.421729 18 1 0 0.736330 2.115360 -0.811772 19 1 0 0.814793 -1.494368 1.666051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1364737 0.7409950 0.6195949 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 343.3034948684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002861 0.002110 -0.000532 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779992557132E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119843 -0.000250120 0.000012831 2 6 -0.000531892 -0.000091490 0.000033500 3 6 0.000287477 0.000117916 -0.000051034 4 6 -0.000555173 0.000038417 0.000192592 5 1 0.000036138 0.000025548 0.000048532 6 1 -0.000144110 -0.000123691 -0.000193072 7 6 0.000020965 0.000124951 -0.000081366 8 6 -0.000241318 -0.000128626 -0.000027611 9 1 0.000045548 -0.000086345 0.000004212 10 6 0.000146886 0.000211488 0.000029727 11 6 0.000200384 -0.000113763 0.000101100 12 1 0.000023429 0.000012970 0.000038092 13 1 -0.000020600 -0.000033171 -0.000025721 14 1 -0.000018092 0.000009338 -0.000042374 15 16 0.000324987 -0.000045879 -0.000748206 16 8 0.000215884 0.000124567 -0.000096273 17 8 0.000043563 0.000120522 0.000737466 18 1 0.000120503 -0.000066581 -0.000121453 19 1 -0.000074422 0.000153950 0.000189058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748206 RMS 0.000210921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740346 RMS 0.000111603 Search for a local minimum. Step number 23 out of a maximum of 111 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 18 19 20 21 22 23 DE= -2.95D-05 DEPred=-2.02D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 6.9698D-01 6.4197D-01 Trust test= 1.46D+00 RLast= 2.14D-01 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00045 0.00284 0.01394 0.01420 0.01531 Eigenvalues --- 0.01781 0.01792 0.02051 0.02074 0.02177 Eigenvalues --- 0.02428 0.04937 0.05522 0.05861 0.07283 Eigenvalues --- 0.07783 0.10237 0.11516 0.11777 0.12257 Eigenvalues --- 0.13044 0.15631 0.16001 0.16009 0.16109 Eigenvalues --- 0.19994 0.21104 0.22008 0.22429 0.22615 Eigenvalues --- 0.24810 0.25102 0.31948 0.34006 0.34813 Eigenvalues --- 0.34856 0.34953 0.35164 0.35737 0.36013 Eigenvalues --- 0.36246 0.36586 0.36685 0.37240 0.40740 Eigenvalues --- 0.43250 0.46821 0.51646 0.52381 0.65939 Eigenvalues --- 1.12089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.11089405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35928 -0.20463 -0.30067 0.10487 0.04116 Iteration 1 RMS(Cart)= 0.01271137 RMS(Int)= 0.00010229 Iteration 2 RMS(Cart)= 0.00011550 RMS(Int)= 0.00004421 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81553 0.00017 -0.00037 0.00064 0.00024 2.81577 R2 2.09294 0.00014 0.00037 0.00052 0.00089 2.09383 R3 3.44359 0.00036 0.00194 -0.00084 0.00109 3.44469 R4 2.09613 0.00020 -0.00041 0.00051 0.00010 2.09622 R5 2.65524 -0.00001 0.00005 -0.00020 -0.00019 2.65505 R6 2.66219 -0.00025 0.00021 -0.00015 0.00006 2.66225 R7 2.84556 -0.00015 -0.00002 -0.00044 -0.00046 2.84510 R8 2.65702 0.00005 0.00000 0.00016 0.00015 2.65717 R9 2.10017 -0.00008 -0.00012 -0.00019 -0.00031 2.09986 R10 2.69641 0.00021 0.00064 0.00006 0.00072 2.69713 R11 2.10051 0.00013 -0.00008 0.00033 0.00025 2.10076 R12 2.05751 0.00000 0.00017 -0.00005 0.00012 2.05763 R13 2.63367 -0.00017 -0.00007 -0.00026 -0.00032 2.63335 R14 2.63413 -0.00018 0.00008 -0.00035 -0.00025 2.63388 R15 2.05945 0.00000 0.00003 -0.00003 0.00001 2.05946 R16 2.64507 0.00008 -0.00022 0.00014 -0.00005 2.64502 R17 2.05644 0.00002 -0.00012 0.00009 -0.00003 2.05641 R18 2.05747 0.00001 -0.00004 0.00005 0.00001 2.05748 R19 3.18910 0.00011 0.00086 -0.00086 0.00002 3.18912 R20 2.76782 -0.00074 0.00047 -0.00051 -0.00004 2.76778 A1 1.94136 -0.00014 -0.00185 -0.00118 -0.00297 1.93839 A2 1.97623 0.00010 0.00364 0.00130 0.00476 1.98099 A3 1.91563 -0.00013 0.00044 -0.00128 -0.00079 1.91484 A4 1.89781 0.00007 -0.00250 0.00060 -0.00181 1.89599 A5 1.85078 0.00012 0.00121 0.00035 0.00154 1.85231 A6 1.87674 -0.00001 -0.00109 0.00020 -0.00086 1.87588 A7 2.14240 -0.00006 0.00203 0.00015 0.00203 2.14443 A8 2.06012 -0.00003 -0.00138 -0.00050 -0.00176 2.05836 A9 2.08048 0.00010 -0.00065 0.00037 -0.00026 2.08022 A10 2.16032 0.00004 -0.00003 0.00006 -0.00010 2.16022 A11 2.08640 -0.00008 0.00025 -0.00028 -0.00001 2.08639 A12 2.03610 0.00004 -0.00025 0.00024 0.00010 2.03620 A13 1.95018 0.00000 0.00113 -0.00032 0.00085 1.95103 A14 2.00396 0.00009 -0.00095 -0.00012 -0.00119 2.00277 A15 1.92872 -0.00001 -0.00054 0.00064 0.00011 1.92883 A16 1.78418 -0.00005 -0.00048 -0.00027 -0.00072 1.78346 A17 1.90824 0.00006 0.00029 0.00032 0.00060 1.90884 A18 1.88171 -0.00010 0.00060 -0.00029 0.00035 1.88206 A19 2.08831 -0.00004 -0.00018 -0.00013 -0.00030 2.08802 A20 2.10850 -0.00002 0.00050 -0.00018 0.00028 2.10878 A21 2.08637 0.00006 -0.00031 0.00031 0.00001 2.08638 A22 2.10866 -0.00002 0.00014 0.00003 0.00015 2.10881 A23 2.08919 -0.00002 0.00005 -0.00031 -0.00025 2.08894 A24 2.08534 0.00004 -0.00019 0.00027 0.00010 2.08543 A25 2.08958 0.00000 -0.00020 0.00007 -0.00012 2.08945 A26 2.09668 0.00003 -0.00006 0.00028 0.00021 2.09689 A27 2.09693 -0.00004 0.00027 -0.00035 -0.00009 2.09684 A28 2.09275 0.00002 -0.00004 0.00000 -0.00004 2.09271 A29 2.09510 0.00003 -0.00016 0.00033 0.00017 2.09526 A30 2.09534 -0.00004 0.00020 -0.00033 -0.00013 2.09521 A31 1.69053 -0.00012 0.00313 0.00098 0.00394 1.69447 A32 1.87932 0.00006 -0.00132 0.00010 -0.00122 1.87810 A33 1.91740 0.00002 -0.00177 0.00061 -0.00112 1.91628 A34 2.05683 0.00004 -0.00110 0.00040 -0.00077 2.05605 D1 -2.58179 -0.00003 0.01737 0.00414 0.02155 -2.56024 D2 0.58086 -0.00004 0.01764 0.00307 0.02074 0.60160 D3 -0.43847 0.00003 0.01538 0.00500 0.02041 -0.41805 D4 2.72418 0.00002 0.01564 0.00393 0.01960 2.74378 D5 1.65874 -0.00001 0.01671 0.00522 0.02193 1.68066 D6 -1.46180 -0.00003 0.01698 0.00415 0.02112 -1.44068 D7 0.83064 -0.00007 -0.01571 -0.00462 -0.02035 0.81029 D8 -1.14889 -0.00006 -0.01469 -0.00570 -0.02039 -1.16928 D9 2.99791 -0.00014 -0.01741 -0.00479 -0.02222 2.97569 D10 1.01837 -0.00013 -0.01639 -0.00587 -0.02225 0.99612 D11 -1.28858 0.00003 -0.01781 -0.00398 -0.02178 -1.31036 D12 3.01507 0.00004 -0.01679 -0.00505 -0.02181 2.99327 D13 0.04945 -0.00002 0.00084 -0.00154 -0.00069 0.04876 D14 -3.12213 0.00000 -0.00061 -0.00066 -0.00128 -3.12341 D15 -3.11343 0.00000 0.00057 -0.00047 0.00012 -3.11332 D16 -0.00183 0.00001 -0.00088 0.00041 -0.00047 -0.00230 D17 -0.02510 0.00002 0.00018 0.00146 0.00164 -0.02346 D18 3.12005 0.00002 0.00014 0.00180 0.00194 3.12200 D19 3.13678 0.00001 0.00040 0.00044 0.00083 3.13761 D20 -0.00125 0.00001 0.00037 0.00078 0.00113 -0.00012 D21 -2.22592 0.00002 -0.01519 -0.00138 -0.01657 -2.24249 D22 -0.20447 0.00002 -0.01563 -0.00204 -0.01768 -0.22216 D23 1.92827 -0.00005 -0.01595 -0.00202 -0.01800 1.91027 D24 0.94487 0.00001 -0.01378 -0.00222 -0.01599 0.92888 D25 2.96631 0.00001 -0.01422 -0.00289 -0.01711 2.94921 D26 -1.18413 -0.00006 -0.01455 -0.00286 -0.01742 -1.20155 D27 0.00490 -0.00002 0.00076 -0.00128 -0.00052 0.00438 D28 -3.13410 -0.00002 0.00067 -0.00072 -0.00004 -3.13414 D29 3.11860 0.00000 -0.00058 -0.00047 -0.00107 3.11753 D30 -0.02040 -0.00001 -0.00067 0.00009 -0.00059 -0.02099 D31 0.82410 -0.00001 0.01191 0.00161 0.01348 0.83758 D32 2.93906 0.00002 0.01247 0.00097 0.01341 2.95247 D33 -1.33388 0.00002 0.01281 0.00109 0.01389 -1.31999 D34 0.00133 -0.00002 0.00029 -0.00110 -0.00080 0.00053 D35 3.14094 -0.00002 0.00053 -0.00111 -0.00058 3.14036 D36 -3.13671 -0.00002 0.00026 -0.00076 -0.00050 -3.13721 D37 0.00291 -0.00002 0.00049 -0.00077 -0.00028 0.00263 D38 -0.00484 0.00001 -0.00010 0.00097 0.00086 -0.00398 D39 3.13922 0.00002 -0.00056 0.00133 0.00078 3.14000 D40 3.13417 0.00001 -0.00001 0.00040 0.00038 3.13455 D41 -0.00495 0.00002 -0.00047 0.00077 0.00030 -0.00465 D42 0.00171 0.00001 -0.00043 0.00022 -0.00020 0.00151 D43 -3.13790 0.00001 -0.00066 0.00023 -0.00042 -3.13833 D44 3.14083 0.00000 0.00003 -0.00014 -0.00012 3.14071 D45 0.00122 0.00000 -0.00021 -0.00013 -0.00034 0.00087 D46 -1.07214 0.00015 0.00315 0.00160 0.00483 -1.06731 D47 0.87620 0.00016 0.00260 0.00230 0.00490 0.88110 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.052261 0.001800 NO RMS Displacement 0.012709 0.001200 NO Predicted change in Energy=-5.073993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861042 -1.032668 1.103452 2 6 0 -0.417828 -0.521527 0.534729 3 6 0 -0.570028 0.791994 0.059859 4 6 0 0.546645 1.800896 0.016477 5 1 0 -1.410254 -2.417590 0.862350 6 1 0 0.997903 -2.107713 0.872734 7 6 0 -1.521078 -1.396927 0.499639 8 6 0 -1.815731 1.207457 -0.442908 9 1 0 0.256467 2.758292 0.500163 10 6 0 -2.901775 0.334319 -0.471034 11 6 0 -2.752258 -0.974478 0.002051 12 1 0 -1.934556 2.223652 -0.818312 13 1 0 -3.861258 0.668025 -0.861193 14 1 0 -3.596234 -1.661958 -0.020223 15 16 0 2.329712 -0.121221 0.524616 16 8 0 1.713120 1.433155 0.752119 17 8 0 2.481987 -0.389781 -0.907124 18 1 0 0.854126 1.996756 -1.033720 19 1 0 0.835753 -0.955697 2.209764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490040 0.000000 3 C 2.542919 1.404992 0.000000 4 C 3.051138 2.567575 1.505564 0.000000 5 H 2.671128 2.165018 3.413415 4.726582 0.000000 6 H 1.108009 2.152796 3.395213 4.026665 2.428034 7 C 2.484304 1.408800 2.426783 3.838619 1.088850 8 C 3.817656 2.428845 1.406115 2.478714 3.874155 9 H 3.885980 3.348594 2.177910 1.111199 5.449669 10 C 4.301912 2.813187 2.434822 3.778904 3.402287 11 C 3.777883 2.436898 2.808183 4.311110 2.150270 12 H 4.702357 3.415727 2.163970 2.651783 4.963935 13 H 5.390018 3.901389 3.419927 4.635009 4.301052 14 H 4.639607 3.422107 3.896949 5.399643 2.475565 15 S 1.822849 2.776567 3.075459 2.670593 4.401672 16 O 2.632442 2.899824 2.470440 1.427258 4.959420 17 O 2.661425 3.241177 3.412689 3.065559 4.732081 18 H 3.707420 3.227948 2.162309 1.111674 5.311210 19 H 1.109274 2.136752 3.106885 3.534529 2.999533 6 7 8 9 10 6 H 0.000000 7 C 2.643800 0.000000 8 C 4.542885 2.785324 0.000000 9 H 4.936247 4.519459 2.754719 0.000000 10 C 4.793404 2.417798 1.393791 4.097970 0.000000 11 C 4.013230 1.393507 2.415763 4.820178 1.399684 12 H 5.497243 3.875120 1.089817 2.612432 2.150743 13 H 5.858555 3.404752 2.156415 4.814370 1.088205 14 H 4.701294 2.155637 3.403291 5.886655 2.161163 15 S 2.416826 4.056677 4.459393 3.548315 5.344838 16 O 3.614391 4.305014 3.732535 1.985272 4.899061 17 O 2.884734 4.360947 4.608367 4.104115 5.449715 18 H 4.527903 4.416998 2.846083 1.813817 4.145734 19 H 1.772309 2.945142 4.329696 4.129409 4.777021 11 12 13 14 15 11 C 0.000000 12 H 3.401422 0.000000 13 H 2.161687 2.476690 0.000000 14 H 1.088770 4.300707 2.491243 0.000000 15 S 5.179531 5.048353 6.393081 6.147158 0.000000 16 O 5.128245 4.049281 5.853365 6.193986 1.687610 17 O 5.344698 5.132619 6.431005 6.272942 1.464647 18 H 4.786132 2.806178 4.902054 5.849706 3.015226 19 H 4.212857 5.191543 5.842017 5.011402 2.401663 16 17 18 19 16 O 0.000000 17 O 2.582119 0.000000 18 H 2.060276 2.891628 0.000000 19 H 2.932765 3.570061 4.386057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728934 -1.339849 0.554910 2 6 0 -0.557200 -0.651771 0.250564 3 6 0 -0.660492 0.741817 0.104798 4 6 0 0.514423 1.680366 0.178442 5 1 0 -1.644262 -2.524052 0.237846 6 1 0 0.770926 -2.336740 0.073113 7 6 0 -1.716573 -1.442981 0.129907 8 6 0 -1.914387 1.320059 -0.160801 9 1 0 0.334388 2.511142 0.894098 10 6 0 -3.055892 0.528630 -0.275951 11 6 0 -2.955100 -0.859830 -0.130567 12 1 0 -1.996078 2.400116 -0.281233 13 1 0 -4.021003 0.988001 -0.480229 14 1 0 -3.842825 -1.483459 -0.222492 15 16 0 2.199621 -0.387527 0.051978 16 8 0 1.713444 1.097906 0.688494 17 8 0 2.205959 -0.321990 -1.411188 18 1 0 0.740529 2.101007 -0.825428 19 1 0 0.806893 -1.521571 1.646418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1433652 0.7385971 0.6172528 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 343.1911383444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000755 0.000955 -0.000302 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780060409500E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224499 -0.000131476 -0.000048139 2 6 -0.000336321 0.000037290 -0.000046647 3 6 0.000255988 0.000037460 -0.000033261 4 6 -0.000168175 -0.000029971 0.000215729 5 1 0.000015828 0.000028725 0.000037413 6 1 -0.000073332 -0.000024100 -0.000065779 7 6 0.000018960 -0.000008588 -0.000052393 8 6 -0.000169596 -0.000073873 -0.000063115 9 1 0.000010713 -0.000030080 -0.000012590 10 6 0.000090419 0.000233906 0.000006057 11 6 0.000100481 -0.000143674 0.000121732 12 1 0.000009228 0.000023682 0.000043017 13 1 -0.000029358 -0.000014348 -0.000025576 14 1 -0.000017851 -0.000005076 -0.000038931 15 16 0.000077867 0.000009270 -0.000612886 16 8 -0.000018715 -0.000054544 -0.000111164 17 8 -0.000010771 0.000094838 0.000622635 18 1 0.000063854 -0.000032203 -0.000072558 19 1 -0.000043718 0.000082761 0.000136454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622635 RMS 0.000152886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627155 RMS 0.000077525 Search for a local minimum. Step number 24 out of a maximum of 111 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 17 18 19 20 21 22 23 24 DE= -6.79D-06 DEPred=-5.07D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 1.0797D+00 2.6569D-01 Trust test= 1.34D+00 RLast= 8.86D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00042 0.00469 0.01359 0.01425 0.01502 Eigenvalues --- 0.01779 0.01793 0.02062 0.02081 0.02169 Eigenvalues --- 0.02426 0.04646 0.05580 0.05784 0.07319 Eigenvalues --- 0.07685 0.10116 0.11353 0.11675 0.12267 Eigenvalues --- 0.12991 0.15648 0.16001 0.16004 0.16101 Eigenvalues --- 0.20169 0.21083 0.22002 0.22010 0.22649 Eigenvalues --- 0.24794 0.24977 0.32144 0.34278 0.34815 Eigenvalues --- 0.34857 0.34955 0.35163 0.35792 0.36112 Eigenvalues --- 0.36274 0.36608 0.36689 0.37270 0.40725 Eigenvalues --- 0.42413 0.47473 0.51549 0.52286 0.65806 Eigenvalues --- 1.08907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.42535571D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83203 -0.80960 -0.31842 0.42372 -0.12772 Iteration 1 RMS(Cart)= 0.01096420 RMS(Int)= 0.00007616 Iteration 2 RMS(Cart)= 0.00008499 RMS(Int)= 0.00003585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81577 0.00015 0.00060 0.00007 0.00068 2.81645 R2 2.09383 0.00003 0.00078 -0.00026 0.00052 2.09436 R3 3.44469 0.00007 0.00021 -0.00010 0.00013 3.44482 R4 2.09622 0.00014 0.00037 0.00004 0.00041 2.09664 R5 2.65505 -0.00004 -0.00028 0.00003 -0.00028 2.65477 R6 2.66225 -0.00009 -0.00001 0.00012 0.00010 2.66234 R7 2.84510 -0.00013 -0.00049 -0.00007 -0.00058 2.84453 R8 2.65717 0.00007 0.00015 0.00018 0.00033 2.65750 R9 2.09986 -0.00003 -0.00027 0.00004 -0.00023 2.09964 R10 2.69713 -0.00005 0.00022 -0.00021 -0.00001 2.69712 R11 2.10076 0.00008 0.00030 0.00010 0.00040 2.10116 R12 2.05763 -0.00001 0.00006 -0.00004 0.00002 2.05765 R13 2.63335 -0.00007 -0.00029 0.00003 -0.00026 2.63309 R14 2.63388 -0.00011 -0.00030 -0.00003 -0.00032 2.63356 R15 2.05946 0.00001 -0.00001 0.00004 0.00003 2.05948 R16 2.64502 0.00016 0.00014 0.00030 0.00046 2.64548 R17 2.05641 0.00003 0.00001 0.00007 0.00008 2.05649 R18 2.05748 0.00002 0.00002 0.00003 0.00006 2.05753 R19 3.18912 -0.00006 0.00036 -0.00041 -0.00003 3.18909 R20 2.76778 -0.00063 -0.00020 -0.00035 -0.00055 2.76723 A1 1.93839 -0.00005 -0.00230 0.00003 -0.00225 1.93614 A2 1.98099 0.00004 0.00370 0.00017 0.00379 1.98478 A3 1.91484 -0.00007 -0.00122 -0.00003 -0.00123 1.91360 A4 1.89599 0.00004 -0.00076 -0.00011 -0.00083 1.89516 A5 1.85231 0.00005 0.00108 0.00014 0.00121 1.85352 A6 1.87588 0.00000 -0.00059 -0.00021 -0.00079 1.87509 A7 2.14443 -0.00007 0.00123 0.00009 0.00123 2.14566 A8 2.05836 -0.00002 -0.00120 -0.00021 -0.00132 2.05704 A9 2.08022 0.00008 -0.00003 0.00010 0.00009 2.08031 A10 2.16022 0.00002 -0.00029 0.00005 -0.00036 2.15985 A11 2.08639 -0.00003 -0.00001 -0.00006 -0.00004 2.08635 A12 2.03620 0.00001 0.00028 0.00003 0.00041 2.03661 A13 1.95103 -0.00001 0.00087 0.00004 0.00095 1.95198 A14 2.00277 0.00004 -0.00141 -0.00006 -0.00163 2.00114 A15 1.92883 0.00000 -0.00009 -0.00008 -0.00014 1.92869 A16 1.78346 -0.00001 -0.00048 0.00034 -0.00008 1.78337 A17 1.90884 0.00002 0.00055 -0.00019 0.00035 1.90919 A18 1.88206 -0.00005 0.00061 -0.00004 0.00061 1.88267 A19 2.08802 -0.00001 -0.00022 0.00000 -0.00021 2.08781 A20 2.10878 -0.00003 0.00007 -0.00006 -0.00001 2.10877 A21 2.08638 0.00005 0.00015 0.00006 0.00022 2.08660 A22 2.10881 -0.00002 0.00003 0.00002 0.00002 2.10882 A23 2.08894 -0.00002 -0.00025 -0.00005 -0.00028 2.08866 A24 2.08543 0.00003 0.00022 0.00004 0.00027 2.08570 A25 2.08945 0.00000 -0.00005 0.00000 -0.00004 2.08941 A26 2.09689 0.00002 0.00024 0.00004 0.00028 2.09717 A27 2.09684 -0.00002 -0.00019 -0.00004 -0.00023 2.09661 A28 2.09271 0.00000 -0.00001 -0.00001 -0.00001 2.09270 A29 2.09526 0.00002 0.00022 0.00005 0.00027 2.09553 A30 2.09521 -0.00002 -0.00021 -0.00004 -0.00026 2.09496 A31 1.69447 -0.00006 0.00206 0.00027 0.00225 1.69671 A32 1.87810 0.00004 -0.00051 -0.00016 -0.00069 1.87742 A33 1.91628 0.00002 -0.00100 0.00014 -0.00084 1.91543 A34 2.05605 0.00007 -0.00186 0.00059 -0.00139 2.05466 D1 -2.56024 -0.00003 0.01557 0.00086 0.01645 -2.54379 D2 0.60160 -0.00002 0.01542 0.00136 0.01680 0.61840 D3 -0.41805 0.00000 0.01554 0.00086 0.01642 -0.40163 D4 2.74378 0.00001 0.01538 0.00137 0.01678 2.76056 D5 1.68066 -0.00002 0.01639 0.00068 0.01707 1.69773 D6 -1.44068 -0.00001 0.01623 0.00119 0.01742 -1.42326 D7 0.81029 -0.00004 -0.01465 -0.00107 -0.01573 0.79456 D8 -1.16928 -0.00005 -0.01424 -0.00129 -0.01553 -1.18480 D9 2.97569 -0.00005 -0.01562 -0.00100 -0.01662 2.95906 D10 0.99612 -0.00006 -0.01521 -0.00121 -0.01642 0.97970 D11 -1.31036 0.00003 -0.01504 -0.00099 -0.01603 -1.32638 D12 2.99327 0.00002 -0.01463 -0.00121 -0.01582 2.97744 D13 0.04876 -0.00001 0.00049 -0.00042 0.00009 0.04885 D14 -3.12341 0.00002 -0.00012 0.00069 0.00058 -3.12283 D15 -3.11332 -0.00002 0.00064 -0.00093 -0.00028 -3.11360 D16 -0.00230 0.00001 0.00002 0.00017 0.00021 -0.00209 D17 -0.02346 0.00001 0.00087 0.00006 0.00092 -0.02253 D18 3.12200 -0.00001 0.00094 -0.00103 -0.00010 3.12190 D19 3.13761 0.00001 0.00070 0.00055 0.00125 3.13886 D20 -0.00012 0.00000 0.00077 -0.00054 0.00022 0.00010 D21 -2.24249 0.00001 -0.01597 -0.00010 -0.01605 -2.25854 D22 -0.22216 0.00003 -0.01692 0.00033 -0.01657 -0.23873 D23 1.91027 -0.00001 -0.01721 0.00017 -0.01706 1.89320 D24 0.92888 -0.00002 -0.01537 -0.00118 -0.01652 0.91235 D25 2.94921 0.00000 -0.01632 -0.00075 -0.01704 2.93216 D26 -1.20155 -0.00004 -0.01661 -0.00091 -0.01754 -1.21909 D27 0.00438 -0.00001 -0.00080 0.00034 -0.00047 0.00391 D28 -3.13414 -0.00003 -0.00056 -0.00104 -0.00160 -3.13574 D29 3.11753 0.00002 -0.00138 0.00137 -0.00003 3.11751 D30 -0.02099 0.00000 -0.00114 -0.00001 -0.00116 -0.02215 D31 0.83758 0.00001 0.01478 -0.00052 0.01424 0.85182 D32 2.95247 0.00002 0.01477 -0.00027 0.01448 2.96695 D33 -1.31999 0.00002 0.01540 -0.00034 0.01507 -1.30491 D34 0.00053 0.00000 -0.00080 0.00040 -0.00039 0.00014 D35 3.14036 -0.00001 -0.00086 0.00027 -0.00059 3.13977 D36 -3.13721 -0.00002 -0.00072 -0.00069 -0.00142 -3.13862 D37 0.00263 -0.00003 -0.00079 -0.00083 -0.00162 0.00101 D38 -0.00398 0.00000 0.00079 -0.00048 0.00030 -0.00368 D39 3.14000 0.00001 0.00087 -0.00048 0.00039 3.14039 D40 3.13455 0.00002 0.00055 0.00089 0.00143 3.13598 D41 -0.00465 0.00003 0.00063 0.00090 0.00152 -0.00313 D42 0.00151 0.00001 0.00001 0.00011 0.00013 0.00164 D43 -3.13833 0.00001 0.00008 0.00025 0.00033 -3.13800 D44 3.14071 0.00000 -0.00006 0.00011 0.00004 3.14075 D45 0.00087 0.00000 0.00000 0.00024 0.00024 0.00111 D46 -1.06731 0.00004 0.00055 0.00078 0.00140 -1.06591 D47 0.88110 0.00006 0.00061 0.00076 0.00139 0.88249 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.041627 0.001800 NO RMS Displacement 0.010962 0.001200 NO Predicted change in Energy=-1.345847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861154 -1.035441 1.097547 2 6 0 -0.418422 -0.521704 0.531817 3 6 0 -0.570877 0.791637 0.056965 4 6 0 0.546630 1.799009 0.010211 5 1 0 -1.411557 -2.416430 0.864514 6 1 0 1.001289 -2.106792 0.850834 7 6 0 -1.522568 -1.396205 0.500600 8 6 0 -1.818012 1.208151 -0.441849 9 1 0 0.254312 2.762707 0.479609 10 6 0 -2.904724 0.336009 -0.466475 11 6 0 -2.754768 -0.973015 0.006559 12 1 0 -1.937217 2.224841 -0.815835 13 1 0 -3.865241 0.670132 -0.853843 14 1 0 -3.599447 -1.659750 -0.013373 15 16 0 2.331774 -0.113706 0.540128 16 8 0 1.705646 1.437833 0.760735 17 8 0 2.504015 -0.379028 -0.889654 18 1 0 0.863273 1.981014 -1.039980 19 1 0 0.830496 -0.974273 2.204927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490400 0.000000 3 C 2.543961 1.404845 0.000000 4 C 3.052103 2.566925 1.505259 0.000000 5 H 2.669579 2.164946 3.413293 4.725913 0.000000 6 H 1.108286 2.151710 3.391581 4.021024 2.432672 7 C 2.483672 1.408852 2.426763 3.838157 1.088860 8 C 3.818556 2.428842 1.406287 2.478911 3.874194 9 H 3.895643 3.353006 2.178229 1.111080 5.454057 10 C 4.302195 2.813175 2.434837 3.778815 3.402499 11 C 3.777439 2.436820 2.808188 4.310842 2.150291 12 H 4.703334 3.415613 2.163964 2.652015 4.963999 13 H 5.390335 3.901420 3.420112 4.635251 4.301183 14 H 4.639059 3.422178 3.896984 5.399400 2.475907 15 S 1.822919 2.780307 3.078712 2.669462 4.406846 16 O 2.635089 2.898940 2.468890 1.427254 4.958132 17 O 2.660609 3.252933 3.423668 3.063488 4.749718 18 H 3.697030 3.221317 2.162103 1.111886 5.304664 19 H 1.109492 2.136332 3.113844 3.548021 2.983844 6 7 8 9 10 6 H 0.000000 7 C 2.645269 0.000000 8 C 4.539640 2.785348 0.000000 9 H 4.940425 4.522642 2.749592 0.000000 10 C 4.791609 2.417883 1.393622 4.094319 0.000000 11 C 4.013255 1.393372 2.415795 4.820162 1.399926 12 H 5.493236 3.875165 1.089832 2.601975 2.150769 13 H 5.856649 3.404758 2.156467 4.809124 1.088248 14 H 4.702497 2.155703 3.403228 5.886647 2.161248 15 S 2.416427 4.062304 4.464560 3.548699 5.351299 16 O 3.615051 4.303580 3.730298 1.985118 4.896486 17 O 2.876222 4.379592 4.625968 4.099579 5.472186 18 H 4.506038 4.412621 2.853833 1.814119 4.151234 19 H 1.773510 2.935927 4.333934 4.156168 4.775468 11 12 13 14 15 11 C 0.000000 12 H 3.401618 0.000000 13 H 2.161798 2.477062 0.000000 14 H 1.088800 4.300813 2.491061 0.000000 15 S 5.186137 5.052892 6.400042 6.154348 0.000000 16 O 5.126038 4.046654 5.850727 6.191791 1.687595 17 O 5.367572 5.148799 6.455187 6.297648 1.464356 18 H 4.786622 2.820007 4.910387 5.850209 3.006840 19 H 4.205584 5.198035 5.840384 5.001513 2.401244 16 17 18 19 16 O 0.000000 17 O 2.581116 0.000000 18 H 2.060877 2.878269 0.000000 19 H 2.944458 3.568111 4.389102 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727178 -1.343656 0.540688 2 6 0 -0.559393 -0.652879 0.242603 3 6 0 -0.662776 0.740820 0.099408 4 6 0 0.512874 1.678220 0.169643 5 1 0 -1.647086 -2.524731 0.233145 6 1 0 0.770445 -2.332520 0.042118 7 6 0 -1.719580 -1.443589 0.125944 8 6 0 -1.917832 1.319992 -0.159510 9 1 0 0.330900 2.517351 0.874797 10 6 0 -3.059945 0.529221 -0.271046 11 6 0 -2.958910 -0.859745 -0.128365 12 1 0 -1.999614 2.400444 -0.276425 13 1 0 -4.025928 0.988981 -0.470496 14 1 0 -3.847331 -1.482790 -0.217849 15 16 0 2.202079 -0.385933 0.060615 16 8 0 1.706716 1.097800 0.693960 17 8 0 2.226979 -0.316067 -1.401861 18 1 0 0.746071 2.086691 -0.837860 19 1 0 0.800025 -1.542661 1.629753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1498912 0.7367331 0.6154495 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 343.1197775824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000746 0.000790 -0.000247 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079834249E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065254 -0.000076680 -0.000043234 2 6 -0.000045227 0.000073827 -0.000028289 3 6 0.000041485 -0.000034834 -0.000003138 4 6 0.000030494 0.000011106 0.000071268 5 1 0.000004079 0.000010997 -0.000005815 6 1 -0.000014880 0.000030000 0.000017587 7 6 -0.000046901 -0.000016755 0.000010856 8 6 -0.000081668 -0.000032416 0.000019622 9 1 -0.000002310 -0.000004747 -0.000018016 10 6 0.000053638 0.000056916 -0.000000261 11 6 0.000043792 -0.000027823 0.000025377 12 1 0.000007014 0.000000730 0.000000202 13 1 -0.000004959 -0.000009536 -0.000006771 14 1 -0.000000810 0.000004227 -0.000014402 15 16 -0.000018699 0.000032017 -0.000256315 16 8 -0.000021575 -0.000079675 -0.000059071 17 8 -0.000010586 0.000038521 0.000268635 18 1 0.000008844 0.000016763 -0.000014672 19 1 -0.000006984 0.000007361 0.000036437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268635 RMS 0.000059981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270517 RMS 0.000031436 Search for a local minimum. Step number 25 out of a maximum of 111 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 17 18 19 20 21 22 23 24 25 DE= -1.94D-06 DEPred=-1.35D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 1.0797D+00 2.2526D-01 Trust test= 1.44D+00 RLast= 7.51D-02 DXMaxT set to 6.42D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00038 0.00492 0.01298 0.01430 0.01492 Eigenvalues --- 0.01774 0.01790 0.02065 0.02110 0.02160 Eigenvalues --- 0.02365 0.04405 0.05639 0.05761 0.07358 Eigenvalues --- 0.07763 0.09712 0.11334 0.11673 0.12261 Eigenvalues --- 0.12950 0.15576 0.16000 0.16002 0.16105 Eigenvalues --- 0.19900 0.21027 0.22005 0.22147 0.22741 Eigenvalues --- 0.24581 0.24966 0.32382 0.34239 0.34815 Eigenvalues --- 0.34856 0.34955 0.35161 0.35601 0.35837 Eigenvalues --- 0.36318 0.36599 0.36731 0.37342 0.40388 Eigenvalues --- 0.42578 0.45988 0.51390 0.52190 0.65475 Eigenvalues --- 0.98933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.26703679D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14632 0.03050 -0.33719 0.23785 -0.07748 Iteration 1 RMS(Cart)= 0.00080018 RMS(Int)= 0.00002245 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81645 0.00004 0.00011 0.00002 0.00013 2.81658 R2 2.09436 -0.00003 0.00007 -0.00018 -0.00011 2.09425 R3 3.44482 -0.00001 -0.00025 0.00023 -0.00004 3.44478 R4 2.09664 0.00004 0.00014 0.00000 0.00014 2.09678 R5 2.65477 -0.00003 -0.00005 -0.00004 -0.00007 2.65470 R6 2.66234 0.00001 -0.00005 0.00009 0.00005 2.66240 R7 2.84453 0.00001 -0.00011 0.00003 -0.00007 2.84445 R8 2.65750 0.00002 0.00007 0.00003 0.00011 2.65761 R9 2.09964 -0.00001 -0.00005 0.00001 -0.00003 2.09960 R10 2.69712 -0.00005 0.00006 -0.00013 -0.00007 2.69705 R11 2.10116 0.00002 0.00011 -0.00002 0.00008 2.10124 R12 2.05765 -0.00001 -0.00003 -0.00001 -0.00004 2.05761 R13 2.63309 -0.00004 -0.00006 -0.00005 -0.00012 2.63297 R14 2.63356 -0.00006 -0.00009 -0.00006 -0.00016 2.63340 R15 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R16 2.64548 0.00001 0.00007 0.00001 0.00007 2.64555 R17 2.05649 0.00000 0.00004 -0.00001 0.00003 2.05652 R18 2.05753 0.00000 0.00002 -0.00002 0.00000 2.05754 R19 3.18909 -0.00007 -0.00036 -0.00011 -0.00048 3.18861 R20 2.76723 -0.00027 -0.00023 -0.00019 -0.00042 2.76681 A1 1.93614 0.00001 -0.00020 0.00018 -0.00004 1.93610 A2 1.98478 -0.00001 0.00006 -0.00013 0.00000 1.98478 A3 1.91360 -0.00001 -0.00030 0.00011 -0.00020 1.91340 A4 1.89516 0.00001 0.00029 -0.00005 0.00021 1.89537 A5 1.85352 0.00000 0.00009 0.00001 0.00011 1.85364 A6 1.87509 0.00001 0.00007 -0.00013 -0.00007 1.87502 A7 2.14566 0.00000 -0.00010 0.00003 -0.00001 2.14565 A8 2.05704 -0.00001 -0.00005 -0.00001 -0.00011 2.05693 A9 2.08031 0.00002 0.00016 -0.00003 0.00012 2.08043 A10 2.15985 0.00000 0.00004 0.00003 0.00015 2.16001 A11 2.08635 -0.00001 -0.00012 0.00001 -0.00012 2.08623 A12 2.03661 0.00001 0.00008 -0.00004 -0.00002 2.03659 A13 1.95198 0.00000 -0.00020 0.00011 -0.00012 1.95186 A14 2.00114 -0.00002 0.00014 0.00005 0.00028 2.00142 A15 1.92869 0.00001 0.00025 -0.00010 0.00014 1.92883 A16 1.78337 0.00002 -0.00004 0.00014 0.00007 1.78344 A17 1.90919 -0.00001 0.00005 -0.00013 -0.00008 1.90912 A18 1.88267 0.00000 -0.00023 -0.00006 -0.00031 1.88235 A19 2.08781 0.00000 -0.00003 0.00000 -0.00003 2.08778 A20 2.10877 -0.00001 -0.00008 0.00000 -0.00007 2.10871 A21 2.08660 0.00001 0.00011 0.00000 0.00010 2.08670 A22 2.10882 0.00000 0.00001 0.00001 0.00003 2.10886 A23 2.08866 -0.00001 -0.00009 -0.00001 -0.00010 2.08855 A24 2.08570 0.00001 0.00008 0.00000 0.00007 2.08577 A25 2.08941 0.00001 0.00003 0.00001 0.00003 2.08944 A26 2.09717 0.00001 0.00008 0.00001 0.00009 2.09726 A27 2.09661 -0.00001 -0.00011 -0.00001 -0.00012 2.09648 A28 2.09270 0.00000 0.00000 0.00001 0.00000 2.09270 A29 2.09553 0.00001 0.00010 0.00000 0.00011 2.09564 A30 2.09496 -0.00001 -0.00010 -0.00001 -0.00011 2.09484 A31 1.69671 0.00000 0.00026 -0.00001 0.00031 1.69703 A32 1.87742 0.00002 0.00007 0.00002 0.00009 1.87751 A33 1.91543 0.00001 0.00036 0.00013 0.00047 1.91590 A34 2.05466 0.00004 0.00057 0.00031 0.00094 2.05560 D1 -2.54379 -0.00001 0.00001 -0.00050 -0.00050 -2.54429 D2 0.61840 -0.00001 -0.00041 -0.00035 -0.00077 0.61763 D3 -0.40163 0.00000 0.00028 -0.00052 -0.00026 -0.40189 D4 2.76056 0.00001 -0.00015 -0.00037 -0.00053 2.76003 D5 1.69773 -0.00001 0.00020 -0.00069 -0.00049 1.69724 D6 -1.42326 0.00000 -0.00022 -0.00054 -0.00076 -1.42403 D7 0.79456 -0.00002 -0.00047 0.00017 -0.00029 0.79426 D8 -1.18480 -0.00003 -0.00098 0.00003 -0.00095 -1.18576 D9 2.95906 0.00000 -0.00048 0.00028 -0.00019 2.95887 D10 0.97970 -0.00001 -0.00099 0.00014 -0.00085 0.97885 D11 -1.32638 0.00001 -0.00019 0.00021 0.00001 -1.32637 D12 2.97744 -0.00001 -0.00070 0.00006 -0.00065 2.97679 D13 0.04885 0.00000 -0.00070 0.00024 -0.00046 0.04839 D14 -3.12283 0.00001 -0.00022 0.00014 -0.00009 -3.12292 D15 -3.11360 0.00000 -0.00028 0.00009 -0.00019 -3.11379 D16 -0.00209 0.00001 0.00020 -0.00001 0.00019 -0.00191 D17 -0.02253 -0.00001 0.00055 -0.00038 0.00017 -0.02236 D18 3.12190 0.00000 0.00053 -0.00002 0.00051 3.12241 D19 3.13886 0.00000 0.00014 -0.00023 -0.00009 3.13877 D20 0.00010 0.00000 0.00012 0.00012 0.00025 0.00035 D21 -2.25854 0.00000 0.00161 0.00016 0.00176 -2.25677 D22 -0.23873 0.00001 0.00151 0.00044 0.00195 -0.23678 D23 1.89320 0.00001 0.00151 0.00032 0.00185 1.89505 D24 0.91235 0.00000 0.00115 0.00026 0.00140 0.91375 D25 2.93216 0.00001 0.00105 0.00054 0.00159 2.93375 D26 -1.21909 0.00000 0.00105 0.00042 0.00148 -1.21761 D27 0.00391 -0.00001 -0.00037 -0.00013 -0.00050 0.00341 D28 -3.13574 0.00000 -0.00033 0.00018 -0.00015 -3.13589 D29 3.11751 -0.00001 0.00008 -0.00023 -0.00015 3.11736 D30 -0.02215 0.00000 0.00011 0.00009 0.00021 -0.02194 D31 0.85182 0.00000 -0.00178 -0.00062 -0.00239 0.84943 D32 2.96695 0.00000 -0.00198 -0.00038 -0.00234 2.96461 D33 -1.30491 0.00000 -0.00203 -0.00048 -0.00252 -1.30743 D34 0.00014 -0.00001 -0.00029 -0.00008 -0.00037 -0.00024 D35 3.13977 -0.00001 -0.00024 -0.00037 -0.00061 3.13916 D36 -3.13862 0.00000 -0.00031 0.00027 -0.00004 -3.13866 D37 0.00101 0.00000 -0.00026 -0.00002 -0.00028 0.00074 D38 -0.00368 0.00001 0.00020 0.00017 0.00038 -0.00330 D39 3.14039 0.00001 0.00033 0.00023 0.00056 3.14096 D40 3.13598 0.00000 0.00017 -0.00014 0.00002 3.13601 D41 -0.00313 0.00000 0.00029 -0.00009 0.00021 -0.00292 D42 0.00164 0.00000 0.00013 -0.00006 0.00006 0.00170 D43 -3.13800 0.00000 0.00008 0.00023 0.00030 -3.13770 D44 3.14075 0.00000 0.00000 -0.00012 -0.00012 3.14063 D45 0.00111 0.00000 -0.00005 0.00017 0.00012 0.00123 D46 -1.06591 -0.00001 0.00126 0.00030 0.00151 -1.06439 D47 0.88249 0.00001 0.00154 0.00035 0.00188 0.88438 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003536 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-1.235482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861156 -1.035336 1.097628 2 6 0 -0.418512 -0.521502 0.532015 3 6 0 -0.570880 0.791762 0.057037 4 6 0 0.546430 1.799300 0.010425 5 1 0 -1.411477 -2.416287 0.864817 6 1 0 1.000839 -2.106809 0.851453 7 6 0 -1.522604 -1.396117 0.500844 8 6 0 -1.818132 1.208198 -0.441714 9 1 0 0.254324 2.762334 0.481276 10 6 0 -2.904632 0.335937 -0.466653 11 6 0 -2.754640 -0.973114 0.006411 12 1 0 -1.937330 2.224899 -0.815685 13 1 0 -3.865099 0.669774 -0.854431 14 1 0 -3.599219 -1.659958 -0.014089 15 16 0 2.331816 -0.114114 0.539525 16 8 0 1.706446 1.437605 0.759085 17 8 0 2.504490 -0.380900 -0.889704 18 1 0 0.862106 1.982773 -1.039849 19 1 0 0.830673 -0.973461 2.205048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490468 0.000000 3 C 2.543982 1.404807 0.000000 4 C 3.052249 2.566961 1.505219 0.000000 5 H 2.669473 2.164935 3.413311 4.725945 0.000000 6 H 1.108227 2.151696 3.391624 4.021381 2.432123 7 C 2.483672 1.408880 2.426841 3.838242 1.088840 8 C 3.818587 2.428775 1.406347 2.478908 3.874181 9 H 3.894924 3.352442 2.178094 1.111063 5.453449 10 C 4.302154 2.813065 2.434837 3.778739 3.402508 11 C 3.777381 2.436741 2.808231 4.310842 2.150278 12 H 4.703342 3.415526 2.163957 2.651915 4.963991 13 H 5.390308 3.901324 3.420166 4.635233 4.301145 14 H 4.639075 3.422164 3.897028 5.399395 2.476030 15 S 1.822901 2.780346 3.078806 2.669963 4.406592 16 O 2.635253 2.899156 2.469047 1.427218 4.958336 17 O 2.660511 3.253458 3.424814 3.065535 4.749309 18 H 3.698350 3.222131 2.162201 1.111930 5.305531 19 H 1.109566 2.136298 3.113570 3.547587 2.984158 6 7 8 9 10 6 H 0.000000 7 C 2.644952 0.000000 8 C 4.539620 2.785356 0.000000 9 H 4.939926 4.522231 2.749968 0.000000 10 C 4.791358 2.417863 1.393536 4.094506 0.000000 11 C 4.012852 1.393309 2.415778 4.820056 1.399965 12 H 5.493257 3.875178 1.089836 2.602747 2.150738 13 H 5.856347 3.404696 2.156457 4.809633 1.088262 14 H 4.702060 2.155713 3.403153 5.886582 2.161217 15 S 2.416533 4.062213 4.464685 3.548707 5.351199 16 O 3.615146 4.303885 3.730576 1.985131 4.896749 17 O 2.875997 4.379700 4.627201 4.101555 5.472790 18 H 4.507877 4.413329 2.853316 1.814093 4.150776 19 H 1.773599 2.936130 4.333723 4.154484 4.775460 11 12 13 14 15 11 C 0.000000 12 H 3.401635 0.000000 13 H 2.161770 2.477137 0.000000 14 H 1.088801 4.300761 2.490887 0.000000 15 S 5.185954 5.053036 6.399949 6.154128 0.000000 16 O 5.126341 4.046830 5.851077 6.192154 1.687342 17 O 5.367699 5.150284 6.455759 6.297456 1.464133 18 H 4.786729 2.818814 4.909665 5.850222 3.008555 19 H 4.205767 5.197708 5.840454 5.001978 2.401224 16 17 18 19 16 O 0.000000 17 O 2.581150 0.000000 18 H 2.060651 2.882173 0.000000 19 H 2.944661 3.567952 4.389723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727258 -1.343208 0.541408 2 6 0 -0.559449 -0.652618 0.243140 3 6 0 -0.662957 0.740989 0.099516 4 6 0 0.512364 1.678723 0.169947 5 1 0 -1.646675 -2.524730 0.233945 6 1 0 0.770345 -2.332385 0.043573 7 6 0 -1.719446 -1.443654 0.126469 8 6 0 -1.918181 1.319831 -0.159649 9 1 0 0.330447 2.516964 0.876146 10 6 0 -3.059979 0.528809 -0.271559 11 6 0 -2.958712 -0.860149 -0.128580 12 1 0 -2.000103 2.400255 -0.276765 13 1 0 -4.026010 0.988198 -0.471713 14 1 0 -3.846982 -1.483326 -0.218664 15 16 0 2.202026 -0.385687 0.060594 16 8 0 1.707007 1.098475 0.692530 17 8 0 2.227517 -0.317667 -1.401736 18 1 0 0.744784 2.088527 -0.837243 19 1 0 0.800196 -1.541325 1.630705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1496339 0.7367007 0.6153894 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 343.1131982426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 0.000009 -0.000037 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082067041E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016593 -0.000013742 -0.000002326 2 6 0.000026225 0.000048093 -0.000025007 3 6 0.000004905 -0.000047536 0.000026085 4 6 0.000050821 0.000000395 0.000018080 5 1 0.000000368 0.000002327 0.000002128 6 1 0.000001332 0.000016105 0.000015147 7 6 -0.000024070 -0.000011716 -0.000009656 8 6 -0.000018997 -0.000003715 -0.000006202 9 1 -0.000001255 0.000007180 -0.000008676 10 6 0.000010496 0.000027136 -0.000005890 11 6 0.000013109 -0.000022354 0.000009049 12 1 0.000001459 0.000002496 0.000002728 13 1 -0.000001683 -0.000001424 0.000002125 14 1 -0.000001183 0.000002168 0.000000974 15 16 0.000007510 0.000020550 -0.000111730 16 8 -0.000039488 -0.000035400 -0.000010130 17 8 -0.000007186 0.000008671 0.000098346 18 1 -0.000009326 0.000006290 0.000000767 19 1 0.000003556 -0.000005525 0.000004188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111730 RMS 0.000026275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098429 RMS 0.000012846 Search for a local minimum. Step number 26 out of a maximum of 111 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 17 18 19 20 21 22 23 24 25 26 DE= -2.23D-07 DEPred=-1.24D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.00D-03 DXMaxT set to 6.42D-01 ITU= 0 1 1 1 1 1 1 1 0 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00421 0.01294 0.01426 0.01491 Eigenvalues --- 0.01767 0.01787 0.02067 0.02154 0.02230 Eigenvalues --- 0.02379 0.04500 0.05496 0.05669 0.07245 Eigenvalues --- 0.07586 0.09730 0.11354 0.11660 0.12289 Eigenvalues --- 0.12776 0.15427 0.16001 0.16003 0.16104 Eigenvalues --- 0.19270 0.20593 0.22005 0.22232 0.22630 Eigenvalues --- 0.24402 0.24923 0.32021 0.34085 0.34400 Eigenvalues --- 0.34815 0.34862 0.35006 0.35165 0.35840 Eigenvalues --- 0.36263 0.36607 0.36646 0.37352 0.40500 Eigenvalues --- 0.43090 0.44243 0.51394 0.52429 0.65111 Eigenvalues --- 0.87268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.53818984D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31240 -0.25022 -0.20052 0.15235 -0.01402 Iteration 1 RMS(Cart)= 0.00096366 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81658 -0.00001 0.00004 -0.00006 -0.00001 2.81656 R2 2.09425 -0.00002 -0.00011 -0.00003 -0.00014 2.09410 R3 3.44478 0.00000 -0.00010 0.00015 0.00005 3.44483 R4 2.09678 0.00000 0.00004 0.00000 0.00004 2.09681 R5 2.65470 -0.00004 -0.00001 -0.00007 -0.00009 2.65461 R6 2.66240 0.00002 0.00002 0.00002 0.00005 2.66245 R7 2.84445 0.00001 0.00000 0.00002 0.00003 2.84448 R8 2.65761 0.00001 0.00003 0.00002 0.00006 2.65767 R9 2.09960 0.00000 0.00002 -0.00001 0.00001 2.09961 R10 2.69705 -0.00004 -0.00011 0.00001 -0.00010 2.69695 R11 2.10124 0.00000 0.00001 0.00000 0.00001 2.10126 R12 2.05761 0.00000 -0.00002 0.00001 -0.00002 2.05759 R13 2.63297 -0.00001 -0.00001 -0.00003 -0.00004 2.63293 R14 2.63340 -0.00001 -0.00003 -0.00002 -0.00006 2.63335 R15 2.05949 0.00000 0.00000 0.00000 0.00001 2.05950 R16 2.64555 0.00002 0.00005 0.00002 0.00007 2.64562 R17 2.05652 0.00000 0.00001 -0.00001 0.00001 2.05652 R18 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R19 3.18861 -0.00003 -0.00014 0.00000 -0.00014 3.18847 R20 2.76681 -0.00010 -0.00014 -0.00008 -0.00022 2.76659 A1 1.93610 0.00001 0.00019 0.00005 0.00024 1.93633 A2 1.98478 -0.00001 -0.00028 -0.00007 -0.00034 1.98444 A3 1.91340 0.00000 -0.00002 0.00003 0.00001 1.91341 A4 1.89537 0.00000 0.00017 0.00002 0.00019 1.89556 A5 1.85364 -0.00001 -0.00007 0.00000 -0.00007 1.85357 A6 1.87502 0.00000 0.00002 -0.00004 -0.00002 1.87500 A7 2.14565 0.00000 -0.00013 0.00001 -0.00011 2.14554 A8 2.05693 0.00000 0.00007 0.00000 0.00007 2.05700 A9 2.08043 0.00000 0.00006 -0.00002 0.00004 2.08047 A10 2.16001 0.00000 0.00003 0.00001 0.00005 2.16006 A11 2.08623 0.00001 -0.00003 0.00002 -0.00001 2.08623 A12 2.03659 -0.00001 0.00000 -0.00004 -0.00004 2.03654 A13 1.95186 0.00000 -0.00005 0.00003 -0.00003 1.95183 A14 2.00142 -0.00001 0.00009 -0.00001 0.00008 2.00150 A15 1.92883 0.00000 0.00000 -0.00002 -0.00002 1.92881 A16 1.78344 0.00001 0.00010 -0.00003 0.00007 1.78351 A17 1.90912 -0.00001 -0.00008 -0.00004 -0.00012 1.90900 A18 1.88235 0.00001 -0.00007 0.00008 0.00001 1.88237 A19 2.08778 0.00000 0.00001 -0.00003 -0.00002 2.08776 A20 2.10871 0.00000 -0.00004 0.00001 -0.00003 2.10868 A21 2.08670 0.00000 0.00003 0.00001 0.00004 2.08674 A22 2.10886 0.00000 -0.00001 0.00000 -0.00001 2.10885 A23 2.08855 0.00000 -0.00001 -0.00002 -0.00003 2.08852 A24 2.08577 0.00000 0.00002 0.00002 0.00004 2.08581 A25 2.08944 0.00000 0.00002 -0.00001 0.00001 2.08945 A26 2.09726 0.00000 0.00001 0.00002 0.00004 2.09730 A27 2.09648 0.00000 -0.00003 -0.00001 -0.00005 2.09644 A28 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A29 2.09564 0.00000 0.00002 0.00001 0.00004 2.09568 A30 2.09484 0.00000 -0.00003 -0.00001 -0.00004 2.09481 A31 1.69703 -0.00001 -0.00021 -0.00007 -0.00027 1.69676 A32 1.87751 0.00000 0.00010 0.00004 0.00014 1.87765 A33 1.91590 0.00001 0.00019 0.00014 0.00032 1.91623 A34 2.05560 0.00002 0.00024 0.00007 0.00031 2.05591 D1 -2.54429 -0.00001 -0.00142 -0.00046 -0.00188 -2.54617 D2 0.61763 0.00000 -0.00135 -0.00037 -0.00172 0.61591 D3 -0.40189 -0.00001 -0.00125 -0.00044 -0.00170 -0.40358 D4 2.76003 0.00000 -0.00118 -0.00036 -0.00154 2.75849 D5 1.69724 -0.00001 -0.00143 -0.00051 -0.00194 1.69530 D6 -1.42403 0.00000 -0.00136 -0.00042 -0.00178 -1.42581 D7 0.79426 0.00000 0.00115 0.00022 0.00137 0.79564 D8 -1.18576 -0.00001 0.00100 0.00009 0.00109 -1.18466 D9 2.95887 0.00001 0.00133 0.00025 0.00158 2.96046 D10 0.97885 0.00000 0.00118 0.00012 0.00130 0.98016 D11 -1.32637 0.00000 0.00134 0.00025 0.00159 -1.32478 D12 2.97679 -0.00001 0.00119 0.00012 0.00131 2.97810 D13 0.04839 0.00001 -0.00002 0.00036 0.00035 0.04873 D14 -3.12292 0.00001 0.00017 0.00013 0.00030 -3.12262 D15 -3.11379 0.00000 -0.00009 0.00028 0.00019 -3.11360 D16 -0.00191 0.00000 0.00010 0.00004 0.00014 -0.00177 D17 -0.02236 0.00000 -0.00012 0.00003 -0.00009 -0.02245 D18 3.12241 -0.00001 -0.00012 -0.00013 -0.00024 3.12216 D19 3.13877 0.00000 -0.00005 0.00011 0.00007 3.13884 D20 0.00035 0.00000 -0.00005 -0.00005 -0.00009 0.00026 D21 -2.25677 0.00000 0.00118 0.00000 0.00118 -2.25560 D22 -0.23678 0.00000 0.00133 -0.00003 0.00130 -0.23548 D23 1.89505 0.00001 0.00131 0.00005 0.00136 1.89641 D24 0.91375 0.00000 0.00100 0.00022 0.00122 0.91497 D25 2.93375 0.00000 0.00115 0.00019 0.00134 2.93509 D26 -1.21761 0.00001 0.00114 0.00027 0.00141 -1.21620 D27 0.00341 0.00000 -0.00008 0.00001 -0.00008 0.00334 D28 -3.13589 0.00000 -0.00012 -0.00005 -0.00016 -3.13606 D29 3.11736 0.00000 0.00009 -0.00021 -0.00012 3.11724 D30 -0.02194 0.00000 0.00006 -0.00026 -0.00021 -0.02215 D31 0.84943 0.00000 -0.00112 -0.00010 -0.00122 0.84821 D32 2.96461 0.00001 -0.00107 -0.00010 -0.00117 2.96344 D33 -1.30743 0.00000 -0.00114 -0.00013 -0.00126 -1.30869 D34 -0.00024 0.00000 -0.00002 -0.00001 -0.00003 -0.00027 D35 3.13916 0.00000 -0.00013 0.00021 0.00007 3.13923 D36 -3.13866 0.00000 -0.00002 -0.00016 -0.00018 -3.13884 D37 0.00074 0.00000 -0.00013 0.00005 -0.00009 0.00065 D38 -0.00330 0.00000 0.00002 -0.00006 -0.00004 -0.00334 D39 3.14096 0.00000 0.00008 -0.00013 -0.00006 3.14090 D40 3.13601 0.00000 0.00005 0.00000 0.00005 3.13605 D41 -0.00292 0.00000 0.00011 -0.00008 0.00003 -0.00289 D42 0.00170 0.00000 0.00003 0.00006 0.00009 0.00179 D43 -3.13770 0.00000 0.00015 -0.00015 0.00000 -3.13770 D44 3.14063 0.00000 -0.00002 0.00013 0.00011 3.14074 D45 0.00123 0.00000 0.00009 -0.00008 0.00001 0.00124 D46 -1.06439 -0.00001 -0.00009 0.00001 -0.00008 -1.06448 D47 0.88438 -0.00001 -0.00002 0.00006 0.00004 0.88442 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004205 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-3.548317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861124 -1.035057 1.098145 2 6 0 -0.418443 -0.521490 0.532081 3 6 0 -0.570809 0.791779 0.057252 4 6 0 0.546425 1.799430 0.010852 5 1 0 -1.411254 -2.416442 0.864429 6 1 0 1.000480 -2.106885 0.853678 7 6 0 -1.522423 -1.396272 0.500494 8 6 0 -1.818039 1.208202 -0.441652 9 1 0 0.254563 2.761981 0.482853 10 6 0 -2.904425 0.335855 -0.466938 11 6 0 -2.754376 -0.973318 0.005874 12 1 0 -1.937255 2.224996 -0.815373 13 1 0 -3.864891 0.669648 -0.854765 14 1 0 -3.598910 -1.660206 -0.014914 15 16 0 2.331695 -0.114765 0.538196 16 8 0 1.707042 1.437101 0.758171 17 8 0 2.503049 -0.382183 -0.890956 18 1 0 0.861226 1.984076 -1.039486 19 1 0 0.830977 -0.971461 2.205497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490460 0.000000 3 C 2.543859 1.404761 0.000000 4 C 3.052140 2.566967 1.505233 0.000000 5 H 2.669560 2.164942 3.413293 4.725958 0.000000 6 H 1.108151 2.151800 3.391975 4.021918 2.431544 7 C 2.483739 1.408906 2.426850 3.838280 1.088831 8 C 3.818521 2.428757 1.406377 2.478911 3.874192 9 H 3.894098 3.352095 2.178089 1.111068 5.453129 10 C 4.302121 2.813039 2.434832 3.778717 3.402534 11 C 3.777394 2.436724 2.808233 4.310852 2.150279 12 H 4.703235 3.415495 2.163968 2.651871 4.964006 13 H 5.390278 3.901302 3.420185 4.635236 4.301152 14 H 4.639140 3.422171 3.897029 5.399403 2.476080 15 S 1.822926 2.780057 3.078580 2.670098 4.406111 16 O 2.634906 2.899117 2.469075 1.427165 4.958313 17 O 2.660579 3.252622 3.424308 3.066117 4.747773 18 H 3.699274 3.222613 2.162205 1.111936 5.305998 19 H 1.109587 2.136316 3.112712 3.546164 2.985638 6 7 8 9 10 6 H 0.000000 7 C 2.644759 0.000000 8 C 4.540014 2.785375 0.000000 9 H 4.939611 4.522064 2.750385 0.000000 10 C 4.791585 2.417875 1.393507 4.094801 0.000000 11 C 4.012815 1.393286 2.415789 4.820133 1.400000 12 H 5.493743 3.875200 1.089839 2.603423 2.150739 13 H 5.856599 3.404689 2.156457 4.810092 1.088266 14 H 4.701953 2.155714 3.403141 5.886660 2.161226 15 S 2.416652 4.061762 4.464374 3.548690 5.350729 16 O 3.614995 4.303934 3.730706 1.985145 4.896863 17 O 2.876814 4.378234 4.626337 4.102293 5.471393 18 H 4.509925 4.413624 2.852691 1.814026 4.150249 19 H 1.773509 2.937004 4.333083 4.151908 4.775376 11 12 13 14 15 11 C 0.000000 12 H 3.401668 0.000000 13 H 2.161777 2.477184 0.000000 14 H 1.088800 4.300771 2.490846 0.000000 15 S 5.185421 5.052777 6.399478 6.153568 0.000000 16 O 5.126433 4.046939 5.851238 6.192262 1.687266 17 O 5.366028 5.149698 6.454325 6.295609 1.464019 18 H 4.786599 2.817759 4.908974 5.850073 3.009400 19 H 4.206316 5.196739 5.840344 5.002848 2.401245 16 17 18 19 16 O 0.000000 17 O 2.581287 0.000000 18 H 2.060620 2.883891 0.000000 19 H 2.943369 3.568066 4.389308 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727420 -1.342714 0.542832 2 6 0 -0.559262 -0.652453 0.243734 3 6 0 -0.662841 0.741080 0.099892 4 6 0 0.512355 1.678982 0.170459 5 1 0 -1.646248 -2.524711 0.234392 6 1 0 0.770441 -2.332743 0.046857 7 6 0 -1.719125 -1.443674 0.126677 8 6 0 -1.918070 1.319786 -0.159717 9 1 0 0.330607 2.516638 0.877404 10 6 0 -3.059720 0.528644 -0.271927 11 6 0 -2.958342 -0.860332 -0.128862 12 1 0 -2.000048 2.400207 -0.276850 13 1 0 -4.025769 0.987879 -0.472364 14 1 0 -3.846539 -1.483576 -0.219184 15 16 0 2.201856 -0.385672 0.059955 16 8 0 1.707415 1.098626 0.691820 17 8 0 2.226161 -0.318590 -1.402324 18 1 0 0.744065 2.089744 -0.836511 19 1 0 0.800694 -1.538879 1.632480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491623 0.7368353 0.6155124 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 343.1186951729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000052 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082627305E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018365 0.000008679 0.000009546 2 6 0.000020502 0.000009857 -0.000006802 3 6 -0.000006004 -0.000017311 0.000004029 4 6 0.000017423 0.000002783 0.000004473 5 1 0.000001507 -0.000002322 -0.000002263 6 1 0.000002853 -0.000003328 0.000002137 7 6 -0.000016950 0.000000768 -0.000002465 8 6 -0.000006053 0.000002998 -0.000000079 9 1 -0.000001279 0.000004948 -0.000002550 10 6 0.000002930 0.000008111 -0.000002795 11 6 0.000006305 -0.000007016 0.000006067 12 1 0.000001091 -0.000001091 -0.000000667 13 1 0.000001206 -0.000000838 0.000001202 14 1 0.000000451 0.000000400 -0.000000823 15 16 0.000012850 0.000002593 -0.000025775 16 8 -0.000015021 -0.000001921 -0.000003091 17 8 -0.000002174 -0.000001264 0.000017428 18 1 -0.000003682 -0.000001823 0.000005519 19 1 0.000002410 -0.000004224 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025775 RMS 0.000008209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017037 RMS 0.000003478 Search for a local minimum. Step number 27 out of a maximum of 111 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 17 18 19 20 21 22 23 24 25 26 27 DE= -5.60D-08 DEPred=-3.55D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 6.79D-03 DXMaxT set to 6.42D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00432 0.01232 0.01423 0.01490 Eigenvalues --- 0.01782 0.01804 0.02067 0.02163 0.02282 Eigenvalues --- 0.02401 0.04504 0.05185 0.05722 0.06596 Eigenvalues --- 0.07436 0.09845 0.11211 0.11690 0.12257 Eigenvalues --- 0.12706 0.15376 0.16001 0.16003 0.16102 Eigenvalues --- 0.19042 0.20401 0.22006 0.22141 0.22630 Eigenvalues --- 0.24609 0.24879 0.31882 0.34120 0.34344 Eigenvalues --- 0.34828 0.34865 0.35055 0.35169 0.35830 Eigenvalues --- 0.36174 0.36518 0.36692 0.36972 0.40292 Eigenvalues --- 0.41371 0.43832 0.51333 0.52120 0.64416 Eigenvalues --- 0.84310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.51850158D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29161 -0.30252 -0.00564 0.01352 0.00303 Iteration 1 RMS(Cart)= 0.00053958 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81656 -0.00001 -0.00002 -0.00001 -0.00003 2.81653 R2 2.09410 0.00000 -0.00005 0.00002 -0.00004 2.09407 R3 3.44483 0.00001 0.00001 0.00005 0.00006 3.44489 R4 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09681 R5 2.65461 -0.00001 -0.00002 0.00000 -0.00002 2.65459 R6 2.66245 0.00001 0.00001 0.00001 0.00002 2.66247 R7 2.84448 0.00000 0.00002 0.00000 0.00002 2.84450 R8 2.65767 0.00000 0.00001 0.00000 0.00001 2.65768 R9 2.09961 0.00000 0.00001 0.00000 0.00001 2.09963 R10 2.69695 -0.00001 -0.00003 -0.00002 -0.00005 2.69690 R11 2.10126 -0.00001 -0.00001 -0.00001 -0.00002 2.10124 R12 2.05759 0.00000 0.00000 0.00001 0.00000 2.05759 R13 2.63293 -0.00001 -0.00001 -0.00001 -0.00002 2.63291 R14 2.63335 -0.00001 -0.00001 -0.00001 -0.00002 2.63333 R15 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R16 2.64562 0.00000 0.00001 0.00001 0.00002 2.64564 R17 2.05652 0.00000 0.00000 -0.00001 0.00000 2.05652 R18 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R19 3.18847 0.00000 -0.00004 0.00003 0.00000 3.18847 R20 2.76659 -0.00002 -0.00005 -0.00002 -0.00007 2.76653 A1 1.93633 0.00000 0.00012 0.00000 0.00012 1.93645 A2 1.98444 0.00000 -0.00018 -0.00001 -0.00019 1.98425 A3 1.91341 0.00000 0.00003 0.00002 0.00005 1.91346 A4 1.89556 0.00000 0.00007 -0.00002 0.00005 1.89561 A5 1.85357 0.00000 -0.00005 0.00001 -0.00004 1.85353 A6 1.87500 0.00000 0.00001 0.00000 0.00001 1.87501 A7 2.14554 0.00000 -0.00006 0.00000 -0.00006 2.14548 A8 2.05700 0.00000 0.00005 0.00002 0.00007 2.05707 A9 2.08047 0.00000 0.00001 -0.00002 -0.00001 2.08046 A10 2.16006 0.00000 0.00002 -0.00001 0.00001 2.16007 A11 2.08623 0.00001 0.00000 0.00002 0.00002 2.08625 A12 2.03654 0.00000 -0.00002 -0.00001 -0.00003 2.03651 A13 1.95183 0.00000 -0.00003 0.00003 0.00000 1.95183 A14 2.00150 0.00000 0.00005 0.00002 0.00007 2.00157 A15 1.92881 0.00000 0.00000 -0.00005 -0.00005 1.92876 A16 1.78351 0.00000 0.00002 0.00003 0.00005 1.78357 A17 1.90900 0.00000 -0.00004 0.00000 -0.00004 1.90896 A18 1.88237 0.00000 0.00000 -0.00003 -0.00003 1.88233 A19 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08776 A20 2.10868 0.00000 -0.00001 0.00000 -0.00001 2.10867 A21 2.08674 0.00000 0.00001 0.00001 0.00001 2.08676 A22 2.10885 0.00000 0.00000 -0.00001 -0.00001 2.10883 A23 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A24 2.08581 0.00000 0.00001 0.00001 0.00001 2.08583 A25 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A26 2.09730 0.00000 0.00000 0.00000 0.00001 2.09730 A27 2.09644 0.00000 -0.00001 0.00000 -0.00001 2.09643 A28 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A29 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A30 2.09481 0.00000 0.00000 0.00000 -0.00001 2.09480 A31 1.69676 0.00000 -0.00013 -0.00003 -0.00016 1.69659 A32 1.87765 0.00000 0.00005 -0.00001 0.00004 1.87769 A33 1.91623 0.00000 0.00011 0.00002 0.00013 1.91635 A34 2.05591 0.00000 0.00010 0.00001 0.00012 2.05603 D1 -2.54617 0.00000 -0.00088 -0.00011 -0.00099 -2.54716 D2 0.61591 0.00000 -0.00083 -0.00009 -0.00093 0.61498 D3 -0.40358 0.00000 -0.00083 -0.00015 -0.00098 -0.40456 D4 2.75849 0.00000 -0.00078 -0.00013 -0.00091 2.75758 D5 1.69530 0.00000 -0.00091 -0.00014 -0.00105 1.69425 D6 -1.42581 0.00000 -0.00086 -0.00012 -0.00099 -1.42680 D7 0.79564 0.00000 0.00073 0.00009 0.00081 0.79645 D8 -1.18466 0.00000 0.00065 0.00008 0.00073 -1.18394 D9 2.96046 0.00000 0.00081 0.00007 0.00087 2.96133 D10 0.98016 0.00000 0.00073 0.00006 0.00079 0.98094 D11 -1.32478 0.00000 0.00079 0.00007 0.00086 -1.32392 D12 2.97810 0.00000 0.00072 0.00006 0.00078 2.97888 D13 0.04873 0.00000 0.00011 0.00010 0.00020 0.04894 D14 -3.12262 0.00000 0.00008 0.00008 0.00017 -3.12245 D15 -3.11360 0.00000 0.00006 0.00008 0.00014 -3.11346 D16 -0.00177 0.00000 0.00004 0.00007 0.00010 -0.00166 D17 -0.02245 0.00000 -0.00005 -0.00017 -0.00021 -0.02266 D18 3.12216 0.00000 -0.00008 -0.00007 -0.00015 3.12201 D19 3.13884 0.00000 0.00000 -0.00015 -0.00015 3.13869 D20 0.00026 0.00000 -0.00004 -0.00006 -0.00009 0.00017 D21 -2.25560 0.00000 0.00064 -0.00006 0.00058 -2.25502 D22 -0.23548 0.00000 0.00069 0.00001 0.00069 -0.23478 D23 1.89641 0.00000 0.00071 -0.00006 0.00066 1.89707 D24 0.91497 0.00000 0.00066 -0.00005 0.00061 0.91559 D25 2.93509 0.00000 0.00071 0.00002 0.00073 2.93582 D26 -1.21620 0.00000 0.00074 -0.00004 0.00070 -1.21551 D27 0.00334 0.00000 -0.00001 -0.00003 -0.00004 0.00330 D28 -3.13606 0.00000 -0.00002 0.00002 0.00000 -3.13605 D29 3.11724 0.00000 -0.00003 -0.00005 -0.00008 3.11717 D30 -0.02215 0.00000 -0.00004 0.00001 -0.00003 -0.02219 D31 0.84821 0.00000 -0.00061 -0.00004 -0.00065 0.84756 D32 2.96344 0.00000 -0.00060 0.00003 -0.00057 2.96287 D33 -1.30869 0.00000 -0.00063 0.00003 -0.00060 -1.30929 D34 -0.00027 0.00000 0.00001 0.00001 0.00001 -0.00025 D35 3.13923 0.00000 0.00004 -0.00007 -0.00003 3.13919 D36 -3.13884 0.00000 -0.00003 0.00010 0.00007 -3.13877 D37 0.00065 0.00000 0.00001 0.00002 0.00003 0.00068 D38 -0.00334 0.00000 -0.00002 -0.00001 -0.00004 -0.00338 D39 3.14090 0.00000 -0.00003 0.00004 0.00000 3.14090 D40 3.13605 0.00000 -0.00001 -0.00007 -0.00008 3.13597 D41 -0.00289 0.00000 -0.00002 -0.00002 -0.00004 -0.00293 D42 0.00179 0.00000 0.00003 0.00003 0.00005 0.00184 D43 -3.13770 0.00000 -0.00001 0.00011 0.00010 -3.13760 D44 3.14074 0.00000 0.00003 -0.00002 0.00001 3.14075 D45 0.00124 0.00000 0.00000 0.00006 0.00006 0.00130 D46 -1.06448 0.00000 -0.00008 0.00000 -0.00008 -1.06455 D47 0.88442 0.00000 -0.00005 -0.00002 -0.00006 0.88435 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-7.048362D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861101 -1.034882 1.098487 2 6 0 -0.418405 -0.521484 0.532172 3 6 0 -0.570783 0.791794 0.057407 4 6 0 0.546424 1.799499 0.011107 5 1 0 -1.411108 -2.416579 0.864077 6 1 0 1.000302 -2.106916 0.854925 7 6 0 -1.522329 -1.396350 0.500322 8 6 0 -1.817985 1.208218 -0.441590 9 1 0 0.254706 2.761827 0.483665 10 6 0 -2.904316 0.335823 -0.467063 11 6 0 -2.754236 -0.973412 0.005606 12 1 0 -1.937192 2.225030 -0.815261 13 1 0 -3.864761 0.669591 -0.854954 14 1 0 -3.598715 -1.660359 -0.015419 15 16 0 2.331632 -0.115127 0.537453 16 8 0 1.707383 1.436861 0.757696 17 8 0 2.502098 -0.382856 -0.891711 18 1 0 0.860764 1.984673 -1.039267 19 1 0 0.831177 -0.970364 2.205787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490445 0.000000 3 C 2.543794 1.404750 0.000000 4 C 3.052070 2.566976 1.505245 0.000000 5 H 2.669638 2.164950 3.413286 4.725971 0.000000 6 H 1.108132 2.151858 3.392177 4.022202 2.431229 7 C 2.483787 1.408919 2.426847 3.838296 1.088832 8 C 3.818486 2.428766 1.406385 2.478906 3.874205 9 H 3.893677 3.351949 2.178108 1.111074 5.453030 10 C 4.302109 2.813040 2.434820 3.778703 3.402545 11 C 3.777410 2.436723 2.808221 4.310849 2.150278 12 H 4.703179 3.415498 2.163974 2.651849 4.964017 13 H 5.390263 3.901301 3.420179 4.635224 4.301154 14 H 4.639177 3.422173 3.897015 5.399397 2.476087 15 S 1.822956 2.779902 3.078468 2.670169 4.405845 16 O 2.634738 2.899129 2.469121 1.427140 4.958357 17 O 2.660620 3.252076 3.423920 3.066336 4.746790 18 H 3.699690 3.222812 2.162170 1.111928 5.306142 19 H 1.109582 2.136337 3.112272 3.545398 2.986564 6 7 8 9 10 6 H 0.000000 7 C 2.644676 0.000000 8 C 4.540243 2.785387 0.000000 9 H 4.939474 4.522008 2.750608 0.000000 10 C 4.791728 2.417880 1.393498 4.094972 0.000000 11 C 4.012821 1.393275 2.415793 4.820195 1.400012 12 H 5.494010 3.875211 1.089838 2.603800 2.150738 13 H 5.856749 3.404684 2.156451 4.810338 1.088263 14 H 4.701901 2.155707 3.403138 5.886736 2.161229 15 S 2.416702 4.061517 4.464201 3.548716 5.350472 16 O 3.614938 4.303994 3.730789 1.985170 4.896946 17 O 2.877241 4.377321 4.625716 4.102616 5.470479 18 H 4.510935 4.413704 2.852332 1.814000 4.149934 19 H 1.773466 2.937527 4.332769 4.150575 4.775369 11 12 13 14 15 11 C 0.000000 12 H 3.401678 0.000000 13 H 2.161779 2.477193 0.000000 14 H 1.088799 4.300773 2.490836 0.000000 15 S 5.185129 5.052626 6.399208 6.153245 0.000000 16 O 5.126510 4.047014 5.851336 6.192346 1.687265 17 O 5.364978 5.149194 6.453363 6.294428 1.463984 18 H 4.786466 2.817181 4.908564 5.849913 3.009761 19 H 4.206661 5.196262 5.840327 5.003378 2.401278 16 17 18 19 16 O 0.000000 17 O 2.581373 0.000000 18 H 2.060567 2.884604 0.000000 19 H 2.942693 3.568143 4.389020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727514 -1.342447 0.543659 2 6 0 -0.559147 -0.652379 0.244099 3 6 0 -0.662772 0.741125 0.100124 4 6 0 0.512374 1.679107 0.170748 5 1 0 -1.646010 -2.524716 0.234472 6 1 0 0.770512 -2.332947 0.048667 7 6 0 -1.718948 -1.443679 0.126797 8 6 0 -1.917984 1.319773 -0.159734 9 1 0 0.330729 2.516500 0.878042 10 6 0 -3.059565 0.528570 -0.272105 11 6 0 -2.958134 -0.860410 -0.129001 12 1 0 -1.999977 2.400180 -0.276970 13 1 0 -4.025603 0.987736 -0.472736 14 1 0 -3.846274 -1.483701 -0.219543 15 16 0 2.201773 -0.385687 0.059575 16 8 0 1.707675 1.098718 0.691453 17 8 0 2.225263 -0.319061 -1.402703 18 1 0 0.743709 2.090282 -0.836129 19 1 0 0.801006 -1.537564 1.633476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488709 0.7369161 0.6155875 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 343.1218533979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000034 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082702500E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005312 0.000009228 0.000005366 2 6 0.000005358 0.000000144 -0.000000869 3 6 -0.000003274 -0.000003698 0.000003176 4 6 0.000001353 0.000000967 -0.000001957 5 1 0.000000709 -0.000000647 0.000000582 6 1 0.000000734 -0.000006062 -0.000001291 7 6 -0.000004721 0.000002114 -0.000003429 8 6 -0.000001464 0.000000805 -0.000000910 9 1 -0.000000112 -0.000000384 0.000000263 10 6 0.000001298 0.000001561 -0.000001780 11 6 0.000003586 -0.000002323 0.000000660 12 1 0.000000550 -0.000000644 0.000000354 13 1 -0.000000128 -0.000000214 0.000001368 14 1 -0.000000764 0.000000574 0.000000804 15 16 0.000002839 0.000000293 0.000000540 16 8 -0.000001060 0.000003435 0.000002361 17 8 0.000000661 -0.000002754 -0.000003661 18 1 -0.000000399 -0.000000638 0.000000584 19 1 0.000000144 -0.000001757 -0.000002162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009228 RMS 0.000002591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006240 RMS 0.000001200 Search for a local minimum. Step number 28 out of a maximum of 111 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 17 18 19 20 21 22 23 24 25 26 27 28 DE= -7.52D-09 DEPred=-7.05D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.71D-03 DXMaxT set to 6.42D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00430 0.01208 0.01426 0.01489 Eigenvalues --- 0.01783 0.01791 0.02067 0.02155 0.02268 Eigenvalues --- 0.02496 0.04332 0.04961 0.05749 0.06342 Eigenvalues --- 0.07453 0.09572 0.11101 0.11677 0.12263 Eigenvalues --- 0.12667 0.15306 0.16001 0.16002 0.16106 Eigenvalues --- 0.19307 0.20359 0.22005 0.22248 0.22712 Eigenvalues --- 0.24389 0.24849 0.31984 0.33904 0.34545 Eigenvalues --- 0.34844 0.34870 0.35001 0.35157 0.35181 Eigenvalues --- 0.35960 0.36446 0.36683 0.37083 0.40125 Eigenvalues --- 0.41590 0.43575 0.51349 0.52222 0.64172 Eigenvalues --- 0.85842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.73035268D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07456 -0.04887 -0.05270 0.02995 -0.00294 Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81653 0.00000 0.00000 0.00000 -0.00001 2.81652 R2 2.09407 0.00001 0.00000 0.00002 0.00002 2.09408 R3 3.44489 0.00000 0.00001 0.00000 0.00001 3.44490 R4 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 R5 2.65459 0.00000 0.00000 -0.00001 -0.00001 2.65458 R6 2.66247 0.00000 0.00000 0.00000 0.00001 2.66248 R7 2.84450 0.00000 0.00000 0.00000 0.00001 2.84451 R8 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R9 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R10 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R11 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R12 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63290 R14 2.63333 0.00000 0.00000 -0.00001 0.00000 2.63332 R15 2.05950 0.00000 0.00000 0.00000 0.00000 2.05949 R16 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R19 3.18847 0.00000 0.00001 0.00000 0.00001 3.18848 R20 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 A1 1.93645 0.00000 0.00001 -0.00001 0.00000 1.93646 A2 1.98425 0.00000 -0.00001 0.00000 -0.00001 1.98424 A3 1.91346 0.00000 0.00001 0.00001 0.00001 1.91348 A4 1.89561 0.00000 0.00000 -0.00001 -0.00001 1.89560 A5 1.85353 0.00000 0.00000 -0.00001 -0.00001 1.85352 A6 1.87501 0.00000 0.00000 0.00001 0.00001 1.87502 A7 2.14548 0.00000 0.00000 0.00000 0.00000 2.14548 A8 2.05707 0.00000 0.00001 0.00000 0.00001 2.05708 A9 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A10 2.16007 0.00000 0.00000 0.00000 0.00000 2.16006 A11 2.08625 0.00000 0.00000 0.00000 0.00001 2.08625 A12 2.03651 0.00000 0.00000 0.00000 -0.00001 2.03651 A13 1.95183 0.00000 0.00001 -0.00001 0.00000 1.95183 A14 2.00157 0.00000 -0.00001 0.00001 0.00000 2.00157 A15 1.92876 0.00000 -0.00001 0.00000 -0.00001 1.92875 A16 1.78357 0.00000 0.00000 -0.00001 0.00000 1.78357 A17 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 A18 1.88233 0.00000 0.00001 0.00000 0.00001 1.88234 A19 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08775 A20 2.10867 0.00000 0.00000 0.00000 0.00000 2.10867 A21 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A22 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A23 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A24 2.08583 0.00000 0.00000 0.00000 0.00001 2.08583 A25 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A26 2.09730 0.00000 0.00000 0.00000 0.00000 2.09731 A27 2.09643 0.00000 0.00000 0.00000 0.00000 2.09642 A28 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A29 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A30 2.09480 0.00000 0.00000 -0.00001 0.00000 2.09479 A31 1.69659 0.00000 -0.00002 0.00001 -0.00001 1.69658 A32 1.87769 0.00000 0.00000 -0.00001 -0.00001 1.87769 A33 1.91635 0.00000 0.00000 0.00002 0.00002 1.91638 A34 2.05603 0.00000 -0.00001 0.00001 0.00000 2.05603 D1 -2.54716 0.00000 -0.00006 -0.00001 -0.00007 -2.54723 D2 0.61498 0.00000 -0.00004 0.00000 -0.00004 0.61493 D3 -0.40456 0.00000 -0.00006 -0.00002 -0.00008 -0.40464 D4 2.75758 0.00000 -0.00004 -0.00001 -0.00006 2.75752 D5 1.69425 0.00000 -0.00006 0.00000 -0.00006 1.69419 D6 -1.42680 0.00000 -0.00005 0.00001 -0.00004 -1.42684 D7 0.79645 0.00000 0.00006 -0.00001 0.00005 0.79650 D8 -1.18394 0.00000 0.00006 -0.00003 0.00003 -1.18391 D9 2.96133 0.00000 0.00006 -0.00002 0.00004 2.96137 D10 0.98094 0.00000 0.00007 -0.00004 0.00002 0.98097 D11 -1.32392 0.00000 0.00006 -0.00003 0.00003 -1.32389 D12 2.97888 0.00000 0.00006 -0.00005 0.00001 2.97889 D13 0.04894 0.00000 0.00004 0.00003 0.00007 0.04901 D14 -3.12245 0.00000 0.00002 0.00001 0.00004 -3.12241 D15 -3.11346 0.00000 0.00002 0.00002 0.00004 -3.11342 D16 -0.00166 0.00000 0.00001 0.00001 0.00001 -0.00165 D17 -0.02266 0.00000 -0.00002 0.00000 -0.00002 -0.02268 D18 3.12201 0.00000 -0.00003 -0.00001 -0.00004 3.12197 D19 3.13869 0.00000 0.00000 0.00001 0.00000 3.13869 D20 0.00017 0.00000 -0.00002 0.00000 -0.00002 0.00015 D21 -2.25502 0.00000 -0.00002 0.00000 -0.00002 -2.25504 D22 -0.23478 0.00000 -0.00002 -0.00001 -0.00002 -0.23481 D23 1.89707 0.00000 -0.00002 0.00000 -0.00002 1.89705 D24 0.91559 0.00000 -0.00001 0.00002 0.00001 0.91559 D25 2.93582 0.00000 0.00000 0.00001 0.00001 2.93583 D26 -1.21551 0.00000 0.00000 0.00002 0.00001 -1.21550 D27 0.00330 0.00000 0.00001 -0.00001 0.00000 0.00330 D28 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13606 D29 3.11717 0.00000 0.00000 -0.00002 -0.00003 3.11714 D30 -0.02219 0.00000 -0.00002 -0.00002 -0.00003 -0.02222 D31 0.84756 0.00000 0.00003 -0.00003 0.00000 0.84756 D32 2.96287 0.00000 0.00003 -0.00003 0.00000 2.96287 D33 -1.30929 0.00000 0.00004 -0.00003 0.00000 -1.30929 D34 -0.00025 0.00000 0.00001 0.00000 0.00001 -0.00024 D35 3.13919 0.00000 0.00001 0.00002 0.00004 3.13923 D36 -3.13877 0.00000 0.00000 -0.00001 -0.00001 -3.13878 D37 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D38 -0.00338 0.00000 -0.00001 0.00000 -0.00001 -0.00339 D39 3.14090 0.00000 -0.00002 -0.00002 -0.00004 3.14086 D40 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D41 -0.00293 0.00000 0.00000 -0.00003 -0.00003 -0.00296 D42 0.00184 0.00000 0.00000 0.00000 0.00000 0.00185 D43 -3.13760 0.00000 0.00000 -0.00003 -0.00002 -3.13763 D44 3.14075 0.00000 0.00001 0.00002 0.00003 3.14078 D45 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D46 -1.06455 0.00000 -0.00004 0.00003 -0.00001 -1.06456 D47 0.88435 0.00000 -0.00005 0.00003 -0.00002 0.88434 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000135 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-4.472261D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1081 -DE/DX = 0.0 ! ! R3 R(1,15) 1.823 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1111 -DE/DX = 0.0 ! ! R10 R(4,16) 1.4271 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1119 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3935 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0898 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9507 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.6892 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.6334 -DE/DX = 0.0 ! ! A4 A(6,1,15) 108.6102 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.1995 -DE/DX = 0.0 ! ! A6 A(15,1,19) 107.4303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9269 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8613 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2015 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7627 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5331 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.6836 -DE/DX = 0.0 ! ! A13 A(3,4,9) 111.8319 -DE/DX = 0.0 ! ! A14 A(3,4,16) 114.6816 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.5097 -DE/DX = 0.0 ! ! A16 A(9,4,16) 102.1909 -DE/DX = 0.0 ! ! A17 A(9,4,18) 109.3754 -DE/DX = 0.0 ! ! A18 A(16,4,18) 107.8497 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6196 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.818 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5623 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8272 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6636 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.509 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7168 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1667 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1164 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9032 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0736 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0231 -DE/DX = 0.0 ! ! A31 A(1,15,16) 97.2076 -DE/DX = 0.0 ! ! A32 A(1,15,17) 107.5838 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.799 -DE/DX = 0.0 ! ! A34 A(4,16,15) 117.8017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -145.9413 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 35.2356 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -23.1795 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 157.9975 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 97.0735 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -81.7496 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 45.6332 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) -67.8345 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) 169.6717 -DE/DX = 0.0 ! ! D10 D(6,1,15,17) 56.204 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -75.8553 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) 170.677 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.8039 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -178.9033 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -178.3881 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -0.0953 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) -1.2983 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) 178.878 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.8335 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) 0.0097 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -129.2033 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) -13.4521 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 108.6941 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 52.4592 -DE/DX = 0.0 ! ! D25 D(8,3,4,16) 168.2103 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -69.6435 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.1889 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.6827 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 178.6005 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) -1.2711 -DE/DX = 0.0 ! ! D31 D(3,4,16,15) 48.5617 -DE/DX = 0.0 ! ! D32 D(9,4,16,15) 169.7599 -DE/DX = 0.0 ! ! D33 D(18,4,16,15) -75.017 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.0144 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.8626 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.8383 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.0388 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.1939 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.9603 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.6779 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1679 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1056 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.7715 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.9515 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0744 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) -60.9944 -DE/DX = 0.0 ! ! D47 D(17,15,16,4) 50.6698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861101 -1.034882 1.098487 2 6 0 -0.418405 -0.521484 0.532172 3 6 0 -0.570783 0.791794 0.057407 4 6 0 0.546424 1.799499 0.011107 5 1 0 -1.411108 -2.416579 0.864077 6 1 0 1.000302 -2.106916 0.854925 7 6 0 -1.522329 -1.396350 0.500322 8 6 0 -1.817985 1.208218 -0.441590 9 1 0 0.254706 2.761827 0.483665 10 6 0 -2.904316 0.335823 -0.467063 11 6 0 -2.754236 -0.973412 0.005606 12 1 0 -1.937192 2.225030 -0.815261 13 1 0 -3.864761 0.669591 -0.854954 14 1 0 -3.598715 -1.660359 -0.015419 15 16 0 2.331632 -0.115127 0.537453 16 8 0 1.707383 1.436861 0.757696 17 8 0 2.502098 -0.382856 -0.891711 18 1 0 0.860764 1.984673 -1.039267 19 1 0 0.831177 -0.970364 2.205787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490445 0.000000 3 C 2.543794 1.404750 0.000000 4 C 3.052070 2.566976 1.505245 0.000000 5 H 2.669638 2.164950 3.413286 4.725971 0.000000 6 H 1.108132 2.151858 3.392177 4.022202 2.431229 7 C 2.483787 1.408919 2.426847 3.838296 1.088832 8 C 3.818486 2.428766 1.406385 2.478906 3.874205 9 H 3.893677 3.351949 2.178108 1.111074 5.453030 10 C 4.302109 2.813040 2.434820 3.778703 3.402545 11 C 3.777410 2.436723 2.808221 4.310849 2.150278 12 H 4.703179 3.415498 2.163974 2.651849 4.964017 13 H 5.390263 3.901301 3.420179 4.635224 4.301154 14 H 4.639177 3.422173 3.897015 5.399397 2.476087 15 S 1.822956 2.779902 3.078468 2.670169 4.405845 16 O 2.634738 2.899129 2.469121 1.427140 4.958357 17 O 2.660620 3.252076 3.423920 3.066336 4.746790 18 H 3.699690 3.222812 2.162170 1.111928 5.306142 19 H 1.109582 2.136337 3.112272 3.545398 2.986564 6 7 8 9 10 6 H 0.000000 7 C 2.644676 0.000000 8 C 4.540243 2.785387 0.000000 9 H 4.939474 4.522008 2.750608 0.000000 10 C 4.791728 2.417880 1.393498 4.094972 0.000000 11 C 4.012821 1.393275 2.415793 4.820195 1.400012 12 H 5.494010 3.875211 1.089838 2.603800 2.150738 13 H 5.856749 3.404684 2.156451 4.810338 1.088263 14 H 4.701901 2.155707 3.403138 5.886736 2.161229 15 S 2.416702 4.061517 4.464201 3.548716 5.350472 16 O 3.614938 4.303994 3.730789 1.985170 4.896946 17 O 2.877241 4.377321 4.625716 4.102616 5.470479 18 H 4.510935 4.413704 2.852332 1.814000 4.149934 19 H 1.773466 2.937527 4.332769 4.150575 4.775369 11 12 13 14 15 11 C 0.000000 12 H 3.401678 0.000000 13 H 2.161779 2.477193 0.000000 14 H 1.088799 4.300773 2.490836 0.000000 15 S 5.185129 5.052626 6.399208 6.153245 0.000000 16 O 5.126510 4.047014 5.851336 6.192346 1.687265 17 O 5.364978 5.149194 6.453363 6.294428 1.463984 18 H 4.786466 2.817181 4.908564 5.849913 3.009761 19 H 4.206661 5.196262 5.840327 5.003378 2.401278 16 17 18 19 16 O 0.000000 17 O 2.581373 0.000000 18 H 2.060567 2.884604 0.000000 19 H 2.942693 3.568143 4.389020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727514 -1.342447 0.543659 2 6 0 -0.559147 -0.652379 0.244099 3 6 0 -0.662772 0.741125 0.100124 4 6 0 0.512374 1.679107 0.170748 5 1 0 -1.646010 -2.524716 0.234472 6 1 0 0.770512 -2.332947 0.048667 7 6 0 -1.718948 -1.443679 0.126797 8 6 0 -1.917984 1.319773 -0.159734 9 1 0 0.330729 2.516500 0.878042 10 6 0 -3.059565 0.528570 -0.272105 11 6 0 -2.958134 -0.860410 -0.129001 12 1 0 -1.999977 2.400180 -0.276970 13 1 0 -4.025603 0.987736 -0.472736 14 1 0 -3.846274 -1.483701 -0.219543 15 16 0 2.201773 -0.385687 0.059575 16 8 0 1.707675 1.098718 0.691453 17 8 0 2.225263 -0.319061 -1.402703 18 1 0 0.743709 2.090282 -0.836129 19 1 0 0.801006 -1.537564 1.633476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488709 0.7369161 0.6155875 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01028 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019424 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847928 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807118 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201233 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142137 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844778 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784066 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852898 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805160 Mulliken charges: 1 1 C -0.606986 2 C 0.103066 3 C -0.092854 4 C -0.019424 5 H 0.152072 6 H 0.192882 7 C -0.201233 8 C -0.142137 9 H 0.155222 10 C -0.158021 11 C -0.119035 12 H 0.147640 13 H 0.149182 14 H 0.145599 15 S 1.215934 16 O -0.572252 17 O -0.691598 18 H 0.147102 19 H 0.194840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219264 2 C 0.103066 3 C -0.092854 4 C 0.282900 7 C -0.049161 8 C 0.005503 10 C -0.008838 11 C 0.026564 15 S 1.215934 16 O -0.572252 17 O -0.691598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4433 Y= -0.9233 Z= 2.6668 Tot= 3.1698 N-N= 3.431218533979D+02 E-N=-6.145742747043D+02 KE=-3.440784206162D+01 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RPM6|ZDO|C8H8O2S1|WLT113|15-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||WLT_ex ercise 3_endo product_opt||0,1|C,0.8611008626,-1.0348821336,1.09848673 83|C,-0.4184048837,-0.521483801,0.5321720328|C,-0.5707834571,0.7917944 374,0.0574065012|C,0.5464235318,1.7994988338,0.0111065605|H,-1.4111084 949,-2.4165788869,0.8640773738|H,1.0003017194,-2.1069161475,0.85492475 08|C,-1.5223285797,-1.3963498329,0.5003217632|C,-1.8179851929,1.208217 7061,-0.4415896911|H,0.2547055674,2.761826751,0.4836652596|C,-2.904315 6199,0.3358226068,-0.4670626677|C,-2.7542360496,-0.9734120538,0.005605 5609|H,-1.93719155,2.2250295073,-0.8152611139|H,-3.8647607372,0.669591 3132,-0.8549544908|H,-3.5987152254,-1.6603586082,-0.0154192235|S,2.331 6319234,-0.1151274745,0.537453467|O,1.7073828603,1.4368610324,0.757696 0317|O,2.5020982172,-0.3828556342,-0.8917113665|H,0.8607641963,1.98467 31723,-1.0392668916|H,0.831176542,-0.9703643977,2.2057873853||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.291e-009|RMSF=2.591e-0 06|Dipole=-0.655253,-0.1520594,1.0501256|PG=C01 [X(C8H8O2S1)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 17:44:08 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" ------------------------------- WLT_exercise 3_endo product_opt ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8611008626,-1.0348821336,1.0984867383 C,0,-0.4184048837,-0.521483801,0.5321720328 C,0,-0.5707834571,0.7917944374,0.0574065012 C,0,0.5464235318,1.7994988338,0.0111065605 H,0,-1.4111084949,-2.4165788869,0.8640773738 H,0,1.0003017194,-2.1069161475,0.8549247508 C,0,-1.5223285797,-1.3963498329,0.5003217632 C,0,-1.8179851929,1.2082177061,-0.4415896911 H,0,0.2547055674,2.761826751,0.4836652596 C,0,-2.9043156199,0.3358226068,-0.4670626677 C,0,-2.7542360496,-0.9734120538,0.0056055609 H,0,-1.93719155,2.2250295073,-0.8152611139 H,0,-3.8647607372,0.6695913132,-0.8549544908 H,0,-3.5987152254,-1.6603586082,-0.0154192235 S,0,2.3316319234,-0.1151274745,0.537453467 O,0,1.7073828603,1.4368610324,0.7576960317 O,0,2.5020982172,-0.3828556342,-0.8917113665 H,0,0.8607641963,1.9846731723,-1.0392668916 H,0,0.831176542,-0.9703643977,2.2057873853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1081 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.823 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4089 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1111 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.4271 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1119 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3935 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.9507 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.6892 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.6334 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 108.6102 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 106.1995 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 107.4303 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9269 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.8613 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2015 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.7627 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.5331 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.6836 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 111.8319 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 114.6816 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.5097 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 102.1909 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 109.3754 calculate D2E/DX2 analytically ! ! A18 A(16,4,18) 107.8497 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6196 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.818 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5623 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8272 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6636 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.509 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.7168 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.1667 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.1164 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9032 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0736 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0231 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 97.2076 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 107.5838 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.799 calculate D2E/DX2 analytically ! ! A34 A(4,16,15) 117.8017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -145.9413 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 35.2356 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -23.1795 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 157.9975 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 97.0735 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -81.7496 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 45.6332 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,17) -67.8345 calculate D2E/DX2 analytically ! ! D9 D(6,1,15,16) 169.6717 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,17) 56.204 calculate D2E/DX2 analytically ! ! D11 D(19,1,15,16) -75.8553 calculate D2E/DX2 analytically ! ! D12 D(19,1,15,17) 170.677 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 2.8039 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -178.9033 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -178.3881 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) -0.0953 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) -1.2983 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) 178.878 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) 179.8335 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) 0.0097 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -129.2033 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) -13.4521 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,18) 108.6941 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 52.4592 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,16) 168.2103 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,18) -69.6435 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) 0.1889 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) -179.6827 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) 178.6005 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) -1.2711 calculate D2E/DX2 analytically ! ! D31 D(3,4,16,15) 48.5617 calculate D2E/DX2 analytically ! ! D32 D(9,4,16,15) 169.7599 calculate D2E/DX2 analytically ! ! D33 D(18,4,16,15) -75.017 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.0144 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.8626 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.8383 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) 0.0388 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.1939 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.9603 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.6779 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.1679 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.1056 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.7715 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.9515 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.0744 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,4) -60.9944 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,4) 50.6698 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861101 -1.034882 1.098487 2 6 0 -0.418405 -0.521484 0.532172 3 6 0 -0.570783 0.791794 0.057407 4 6 0 0.546424 1.799499 0.011107 5 1 0 -1.411108 -2.416579 0.864077 6 1 0 1.000302 -2.106916 0.854925 7 6 0 -1.522329 -1.396350 0.500322 8 6 0 -1.817985 1.208218 -0.441590 9 1 0 0.254706 2.761827 0.483665 10 6 0 -2.904316 0.335823 -0.467063 11 6 0 -2.754236 -0.973412 0.005606 12 1 0 -1.937192 2.225030 -0.815261 13 1 0 -3.864761 0.669591 -0.854954 14 1 0 -3.598715 -1.660359 -0.015419 15 16 0 2.331632 -0.115127 0.537453 16 8 0 1.707383 1.436861 0.757696 17 8 0 2.502098 -0.382856 -0.891711 18 1 0 0.860764 1.984673 -1.039267 19 1 0 0.831177 -0.970364 2.205787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490445 0.000000 3 C 2.543794 1.404750 0.000000 4 C 3.052070 2.566976 1.505245 0.000000 5 H 2.669638 2.164950 3.413286 4.725971 0.000000 6 H 1.108132 2.151858 3.392177 4.022202 2.431229 7 C 2.483787 1.408919 2.426847 3.838296 1.088832 8 C 3.818486 2.428766 1.406385 2.478906 3.874205 9 H 3.893677 3.351949 2.178108 1.111074 5.453030 10 C 4.302109 2.813040 2.434820 3.778703 3.402545 11 C 3.777410 2.436723 2.808221 4.310849 2.150278 12 H 4.703179 3.415498 2.163974 2.651849 4.964017 13 H 5.390263 3.901301 3.420179 4.635224 4.301154 14 H 4.639177 3.422173 3.897015 5.399397 2.476087 15 S 1.822956 2.779902 3.078468 2.670169 4.405845 16 O 2.634738 2.899129 2.469121 1.427140 4.958357 17 O 2.660620 3.252076 3.423920 3.066336 4.746790 18 H 3.699690 3.222812 2.162170 1.111928 5.306142 19 H 1.109582 2.136337 3.112272 3.545398 2.986564 6 7 8 9 10 6 H 0.000000 7 C 2.644676 0.000000 8 C 4.540243 2.785387 0.000000 9 H 4.939474 4.522008 2.750608 0.000000 10 C 4.791728 2.417880 1.393498 4.094972 0.000000 11 C 4.012821 1.393275 2.415793 4.820195 1.400012 12 H 5.494010 3.875211 1.089838 2.603800 2.150738 13 H 5.856749 3.404684 2.156451 4.810338 1.088263 14 H 4.701901 2.155707 3.403138 5.886736 2.161229 15 S 2.416702 4.061517 4.464201 3.548716 5.350472 16 O 3.614938 4.303994 3.730789 1.985170 4.896946 17 O 2.877241 4.377321 4.625716 4.102616 5.470479 18 H 4.510935 4.413704 2.852332 1.814000 4.149934 19 H 1.773466 2.937527 4.332769 4.150575 4.775369 11 12 13 14 15 11 C 0.000000 12 H 3.401678 0.000000 13 H 2.161779 2.477193 0.000000 14 H 1.088799 4.300773 2.490836 0.000000 15 S 5.185129 5.052626 6.399208 6.153245 0.000000 16 O 5.126510 4.047014 5.851336 6.192346 1.687265 17 O 5.364978 5.149194 6.453363 6.294428 1.463984 18 H 4.786466 2.817181 4.908564 5.849913 3.009761 19 H 4.206661 5.196262 5.840327 5.003378 2.401278 16 17 18 19 16 O 0.000000 17 O 2.581373 0.000000 18 H 2.060567 2.884604 0.000000 19 H 2.942693 3.568143 4.389020 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727514 -1.342447 0.543659 2 6 0 -0.559147 -0.652379 0.244099 3 6 0 -0.662772 0.741125 0.100124 4 6 0 0.512374 1.679107 0.170748 5 1 0 -1.646010 -2.524716 0.234472 6 1 0 0.770512 -2.332947 0.048667 7 6 0 -1.718948 -1.443679 0.126797 8 6 0 -1.917984 1.319773 -0.159734 9 1 0 0.330729 2.516500 0.878042 10 6 0 -3.059565 0.528570 -0.272105 11 6 0 -2.958134 -0.860410 -0.129001 12 1 0 -1.999977 2.400180 -0.276970 13 1 0 -4.025603 0.987736 -0.472736 14 1 0 -3.846274 -1.483701 -0.219543 15 16 0 2.201773 -0.385687 0.059575 16 8 0 1.707675 1.098718 0.691453 17 8 0 2.225263 -0.319061 -1.402703 18 1 0 0.743709 2.090282 -0.836129 19 1 0 0.801006 -1.537564 1.633476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488709 0.7369161 0.6155875 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 343.1218533979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 3\Endo\WLT_exercise 3_endo product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082702460E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01028 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.606986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019424 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847928 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807118 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201233 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.142137 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844778 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.158021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.119035 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784066 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852898 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805160 Mulliken charges: 1 1 C -0.606986 2 C 0.103066 3 C -0.092854 4 C -0.019424 5 H 0.152072 6 H 0.192882 7 C -0.201233 8 C -0.142137 9 H 0.155222 10 C -0.158021 11 C -0.119035 12 H 0.147640 13 H 0.149182 14 H 0.145599 15 S 1.215934 16 O -0.572252 17 O -0.691598 18 H 0.147102 19 H 0.194840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219264 2 C 0.103066 3 C -0.092854 4 C 0.282900 7 C -0.049161 8 C 0.005502 10 C -0.008838 11 C 0.026564 15 S 1.215934 16 O -0.572252 17 O -0.691598 APT charges: 1 1 C -0.813849 2 C 0.192396 3 C -0.109851 4 C 0.083890 5 H 0.178507 6 H 0.217864 7 C -0.242706 8 C -0.124387 9 H 0.131719 10 C -0.241857 11 C -0.133466 12 H 0.170477 13 H 0.188375 14 H 0.180705 15 S 1.564377 16 O -0.781136 17 O -0.775208 18 H 0.113377 19 H 0.200784 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.395202 2 C 0.192396 3 C -0.109851 4 C 0.328985 7 C -0.064199 8 C 0.046091 10 C -0.053482 11 C 0.047239 15 S 1.564377 16 O -0.781136 17 O -0.775208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4433 Y= -0.9233 Z= 2.6668 Tot= 3.1698 N-N= 3.431218533979D+02 E-N=-6.145742747083D+02 KE=-3.440784206150D+01 Exact polarizability: 119.846 0.597 102.527 1.170 -0.677 50.089 Approx polarizability: 87.925 -0.839 93.851 2.989 -0.608 44.290 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 --- -1.5831 -0.5867 -0.1146 0.1331 0.9515 1.3058 Low frequencies --- 27.8581 97.2355 141.3271 Diagonal vibrational polarizability: 185.1754818 48.9744782 59.1138835 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 -- 27.8580 97.2355 141.3271 Red. masses -- 4.1162 5.3639 2.9705 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7013 9.0816 11.3934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 2 6 0.03 0.01 0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 3 6 0.02 0.01 0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 4 6 0.00 0.04 0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 5 1 0.06 -0.01 -0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 6 1 0.01 -0.05 0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 7 6 0.05 -0.01 -0.02 0.04 -0.01 -0.22 -0.04 0.02 0.12 8 6 0.04 -0.01 -0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.09 9 1 0.01 -0.11 0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 10 6 0.06 -0.03 -0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 11 6 0.07 -0.03 -0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 12 1 0.03 -0.01 -0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 13 1 0.07 -0.04 -0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 14 1 0.09 -0.04 -0.22 0.05 -0.05 -0.28 -0.05 0.01 0.15 15 16 -0.03 0.00 -0.08 0.01 0.02 0.03 0.01 0.02 -0.03 16 8 0.08 0.01 -0.02 0.03 0.10 -0.19 0.02 0.01 -0.06 17 8 -0.25 -0.06 -0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 18 1 -0.09 0.24 0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 19 1 0.07 0.31 0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 4 5 6 A A A Frequencies -- 225.4891 254.8514 294.3920 Red. masses -- 3.1021 3.3813 7.3352 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3591 3.3150 19.5999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 0.04 0.08 -0.09 2 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 3 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 4 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 5 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 6 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 7 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 8 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 9 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 10 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 11 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 12 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 13 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 14 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 15 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 16 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 17 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 18 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 19 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 7 8 9 A A A Frequencies -- 338.9695 393.0101 410.1068 Red. masses -- 5.8845 9.0052 2.4854 Frc consts -- 0.3984 0.8195 0.2463 IR Inten -- 20.3519 26.3003 12.1202 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 2 6 -0.03 -0.22 0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 3 6 0.01 -0.21 0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 4 6 -0.07 -0.13 -0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 5 1 -0.32 -0.06 -0.03 0.10 -0.06 -0.08 0.09 -0.04 -0.55 6 1 0.26 -0.04 0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 7 6 -0.15 -0.05 -0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 8 6 0.11 -0.02 0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 9 1 -0.20 -0.02 -0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 10 6 0.02 0.14 -0.01 0.20 0.05 0.11 -0.03 0.00 0.03 11 6 -0.09 0.14 -0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 12 1 0.28 -0.01 0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 13 1 0.08 0.26 -0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 14 1 -0.16 0.24 -0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 15 16 0.07 0.19 -0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 16 8 -0.10 0.02 0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 17 8 0.02 -0.16 -0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 18 1 -0.04 -0.26 -0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 19 1 0.18 0.19 0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 10 11 12 A A A Frequencies -- 437.0461 454.8108 568.7223 Red. masses -- 6.2527 2.7004 6.2541 Frc consts -- 0.7037 0.3291 1.1918 IR Inten -- 21.7275 1.4293 1.5825 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.11 0.05 -0.03 0.03 0.00 0.10 -0.21 0.10 2 6 0.14 -0.02 0.12 -0.06 0.02 0.13 0.18 0.00 0.05 3 6 -0.11 -0.05 -0.06 0.04 0.00 -0.12 0.14 0.01 -0.03 4 6 -0.21 -0.03 -0.02 0.06 -0.01 0.00 0.08 0.16 -0.02 5 1 -0.02 0.09 0.02 -0.04 0.02 0.19 -0.05 0.28 -0.11 6 1 0.08 -0.04 -0.09 -0.07 0.10 -0.16 0.06 -0.21 0.12 7 6 0.08 0.10 0.03 -0.06 0.01 0.08 -0.03 0.31 -0.07 8 6 -0.07 0.07 -0.06 0.01 -0.04 -0.09 -0.04 -0.29 0.06 9 1 -0.16 -0.22 0.25 -0.02 -0.08 0.07 0.02 0.15 -0.03 10 6 -0.10 0.14 0.07 -0.05 -0.02 0.19 -0.25 -0.03 -0.08 11 6 0.11 0.14 -0.08 -0.02 -0.05 -0.19 -0.22 0.02 0.00 12 1 0.05 0.07 -0.12 0.00 -0.06 -0.23 -0.06 -0.26 0.17 13 1 -0.15 0.09 0.24 -0.10 0.04 0.56 -0.14 0.14 -0.14 14 1 0.17 0.06 -0.25 0.04 -0.08 -0.57 -0.09 -0.17 0.13 15 16 0.16 -0.06 0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.03 16 8 -0.22 -0.13 -0.17 0.07 0.01 0.05 0.01 0.06 0.06 17 8 -0.09 0.07 0.04 0.01 -0.01 -0.02 0.03 0.00 -0.03 18 1 -0.28 0.24 0.08 0.14 0.09 0.07 0.14 0.18 0.01 19 1 0.19 -0.27 0.01 0.06 -0.13 -0.04 0.16 -0.22 0.09 13 14 15 A A A Frequencies -- 613.8934 639.2085 663.1911 Red. masses -- 6.2120 3.4194 5.8270 Frc consts -- 1.3793 0.8232 1.5100 IR Inten -- 36.0368 26.2035 68.2432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 0.01 -0.03 -0.02 2 6 -0.14 0.03 0.09 -0.03 0.03 0.19 0.08 0.00 -0.19 3 6 0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 0.04 0.19 4 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 0.08 -0.08 0.03 5 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 -0.01 0.12 0.34 6 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.20 7 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 0.02 0.10 0.06 8 6 0.18 -0.07 0.07 -0.05 0.05 0.07 0.02 -0.07 -0.05 9 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 10 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 -0.05 -0.02 0.05 11 6 -0.20 -0.12 0.01 0.02 0.01 0.08 -0.02 0.00 -0.06 12 1 0.07 -0.08 0.04 -0.10 0.07 0.39 0.05 -0.09 -0.32 13 1 0.30 0.09 -0.10 -0.02 -0.06 -0.20 -0.04 0.04 0.13 14 1 -0.28 0.02 -0.01 0.00 0.01 0.22 0.05 -0.09 -0.12 15 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 16 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 17 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.05 18 1 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 19 1 -0.05 0.06 -0.02 0.11 -0.34 0.00 -0.12 0.21 0.04 16 17 18 A A A Frequencies -- 746.9480 792.7574 828.0887 Red. masses -- 4.9302 1.2672 4.6023 Frc consts -- 1.6207 0.4692 1.8594 IR Inten -- 22.7583 47.8190 13.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 2 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 3 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 4 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 5 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 6 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 7 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 8 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 9 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 10 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 11 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 12 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 13 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 14 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 15 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 16 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 20 21 A A A Frequencies -- 854.8475 873.4753 897.5035 Red. masses -- 1.9676 2.7180 1.4065 Frc consts -- 0.8472 1.2218 0.6675 IR Inten -- 41.3224 16.6150 10.1545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.10 0.15 0.22 0.03 0.11 -0.02 -0.02 -0.05 2 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 -0.01 0.01 0.05 3 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 4 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.06 5 1 0.00 0.02 0.20 -0.19 -0.07 0.25 -0.06 0.06 0.51 6 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 7 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 0.02 0.01 -0.09 8 6 0.02 -0.10 0.05 -0.06 0.15 0.02 -0.02 0.01 0.09 9 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 10 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 0.03 11 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 0.02 -0.01 -0.06 12 1 0.15 -0.12 -0.26 -0.11 0.10 -0.31 0.09 -0.05 -0.53 13 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 14 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 -0.05 0.02 0.43 15 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 16 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 17 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 19 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 0.12 0.18 -0.02 22 23 24 A A A Frequencies -- 943.8515 971.1633 984.4295 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2879 8.7307 0.4707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.02 -0.01 -0.08 0.02 -0.01 -0.12 0.01 0.00 -0.06 4 6 -0.04 0.03 0.11 -0.05 0.04 0.13 -0.02 0.01 0.05 5 1 -0.08 0.04 0.47 0.06 -0.04 -0.41 -0.04 0.02 0.25 6 1 -0.15 -0.04 0.05 0.01 0.01 0.00 -0.06 0.00 0.00 7 6 0.02 -0.01 -0.10 -0.01 0.01 0.09 0.01 -0.01 -0.07 8 6 0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 0.11 9 1 0.12 0.29 -0.22 0.10 0.33 -0.25 0.03 0.12 -0.09 10 6 -0.02 0.01 0.09 0.00 0.00 0.00 0.02 -0.01 -0.15 11 6 0.00 0.01 0.04 0.02 0.00 -0.10 -0.02 0.01 0.13 12 1 -0.03 0.01 0.29 0.08 -0.05 -0.43 0.08 -0.05 -0.43 13 1 0.09 -0.03 -0.50 0.02 0.02 -0.01 -0.09 0.06 0.58 14 1 0.04 -0.01 -0.19 -0.08 0.05 0.47 0.09 -0.04 -0.52 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 0.01 -0.14 -0.03 19 1 0.17 0.10 -0.02 -0.04 -0.01 0.00 0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1058.0032 1070.2335 1092.8700 Red. masses -- 2.3416 5.3133 1.7057 Frc consts -- 1.5443 3.5857 1.2003 IR Inten -- 94.7211 124.9018 40.0869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 2 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 3 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 4 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 5 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 6 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 7 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 8 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 9 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 10 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 11 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 12 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 13 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 14 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 15 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 17 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 19 1 -0.66 0.12 0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5425 1151.5004 1155.3950 Red. masses -- 5.7741 1.2208 1.3541 Frc consts -- 4.2260 0.9537 1.0650 IR Inten -- 37.1312 4.8603 4.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 2 6 -0.05 0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 3 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 -0.03 0.01 0.01 4 6 0.33 -0.26 0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 5 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 6 1 0.03 -0.10 0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 7 6 -0.02 -0.11 0.01 0.00 0.04 0.00 0.05 -0.05 0.01 8 6 -0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 9 1 0.61 -0.10 0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 10 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 11 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 12 1 0.07 0.01 -0.03 0.28 0.07 0.01 0.39 0.09 0.06 13 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 14 1 -0.08 0.05 -0.02 0.18 -0.30 0.06 0.17 -0.40 0.06 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 -0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 19 1 -0.05 -0.05 0.01 0.04 0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.4995 1204.4242 1234.9944 Red. masses -- 1.3676 1.1580 1.1517 Frc consts -- 1.0889 0.9897 1.0349 IR Inten -- 22.2016 39.4095 44.0654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.07 0.07 -0.04 -0.04 0.04 -0.02 2 6 0.00 -0.06 0.00 0.03 0.00 0.02 -0.06 -0.01 -0.01 3 6 0.02 -0.06 0.03 -0.02 -0.01 0.00 -0.01 0.03 0.00 4 6 0.07 0.01 0.04 0.01 0.01 0.00 -0.02 0.01 -0.01 5 1 -0.27 0.03 -0.05 -0.27 -0.04 -0.02 0.35 0.05 0.05 6 1 -0.10 0.04 -0.06 -0.45 -0.22 0.46 0.27 -0.16 0.39 7 6 -0.02 0.06 -0.01 0.01 -0.02 0.00 0.02 0.02 0.00 8 6 0.01 0.07 -0.01 0.00 0.01 0.00 0.05 -0.01 0.01 9 1 -0.29 0.07 -0.13 0.03 -0.01 0.02 -0.01 -0.05 0.07 10 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 11 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 12 1 0.26 0.09 0.05 0.05 0.01 0.01 0.28 0.01 0.04 13 1 -0.24 -0.48 0.01 0.07 0.15 0.00 -0.19 -0.39 0.00 14 1 0.26 -0.38 0.08 0.06 -0.12 0.02 -0.14 0.21 -0.04 15 16 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 -0.04 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 -0.01 -0.01 0.04 -0.08 -0.03 19 1 0.02 0.05 0.00 -0.40 -0.48 -0.08 0.24 -0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6970 1245.3254 1275.8168 Red. masses -- 1.1660 1.2196 1.4357 Frc consts -- 1.0609 1.1144 1.3768 IR Inten -- 19.1598 4.0794 45.6225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.10 -0.02 0.02 2 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 -0.06 -0.01 -0.01 3 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 0.07 0.04 0.00 4 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 -0.01 0.00 5 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 0.32 0.00 0.05 6 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 -0.35 0.03 -0.12 7 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.01 -0.03 0.00 8 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 0.03 0.01 9 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 -0.41 0.01 -0.14 10 6 0.01 0.03 0.00 -0.01 -0.04 0.00 -0.05 0.01 -0.01 11 6 0.03 0.00 0.01 -0.03 0.01 -0.01 -0.05 0.04 -0.01 12 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 -0.20 0.01 -0.04 13 1 0.04 0.08 0.00 -0.03 -0.06 0.00 -0.22 -0.35 0.00 14 1 0.24 -0.32 0.07 -0.21 0.28 -0.06 0.02 -0.06 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 -0.48 0.03 -0.10 19 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 -0.24 0.11 0.05 37 38 39 A A A Frequencies -- 1282.1269 1304.2957 1347.7796 Red. masses -- 2.0781 1.3125 4.2162 Frc consts -- 2.0127 1.3155 4.5125 IR Inten -- 33.0053 16.4821 1.8357 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 2 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 3 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 4 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 5 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 6 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 7 6 -0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 -0.11 0.03 8 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 9 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 10 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 11 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 12 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 13 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 14 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 19 1 -0.01 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8500 1535.3320 1645.1031 Red. masses -- 4.6884 4.9085 10.4014 Frc consts -- 6.0330 6.8172 16.5855 IR Inten -- 18.5057 35.5119 0.9280 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.07 -0.05 0.02 0.00 -0.03 0.00 2 6 -0.24 -0.11 -0.03 -0.23 0.16 -0.05 0.17 0.44 -0.01 3 6 0.26 -0.05 0.05 -0.17 -0.19 -0.01 -0.11 -0.32 0.01 4 6 -0.07 -0.01 -0.01 0.04 0.05 0.00 0.02 0.04 0.00 5 1 -0.05 0.14 -0.02 -0.49 0.01 -0.08 0.02 -0.04 0.01 6 1 -0.12 0.00 0.00 0.09 -0.02 0.03 0.20 0.00 0.04 7 6 0.01 0.18 -0.02 0.20 0.08 0.03 -0.26 -0.13 -0.03 8 6 -0.06 0.17 -0.03 0.20 -0.04 0.04 0.34 0.19 0.04 9 1 0.07 -0.02 0.05 0.11 0.05 -0.02 0.12 0.04 -0.03 10 6 -0.17 -0.17 -0.01 -0.04 0.22 -0.03 -0.26 -0.40 -0.01 11 6 0.20 -0.12 0.04 0.00 -0.23 0.02 0.08 0.20 -0.01 12 1 0.09 0.15 0.00 -0.48 -0.09 -0.07 -0.18 0.07 -0.03 13 1 0.17 0.52 -0.02 -0.18 -0.15 -0.02 0.02 0.14 -0.01 14 1 -0.22 0.47 -0.08 -0.21 0.14 -0.05 0.07 0.06 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.04 -0.01 0.08 0.06 0.04 0.08 0.05 0.06 19 1 -0.03 -0.04 0.00 0.07 -0.03 -0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6455 2647.9750 2663.5490 Red. masses -- 10.6707 1.0840 1.0861 Frc consts -- 17.0676 4.4783 4.5398 IR Inten -- 16.7541 51.2264 102.2891 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 2 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 5 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 7 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.03 0.01 0.09 -0.45 -0.33 0.00 0.00 0.00 10 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.01 0.02 0.17 0.34 -0.73 0.00 0.00 0.01 19 1 0.06 -0.02 -0.03 0.00 0.00 0.01 0.06 -0.16 0.71 46 47 48 A A A Frequencies -- 2711.6266 2732.1305 2747.7571 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6011 102.7958 26.1438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.11 0.01 -0.02 0.35 -0.04 6 1 0.00 0.03 0.02 -0.03 0.64 0.33 0.00 0.04 0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 9 1 -0.15 0.62 0.51 0.01 -0.03 -0.02 0.00 0.02 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 12 1 0.00 -0.05 0.01 0.00 0.01 0.00 -0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 0.09 14 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.20 -0.52 -0.01 -0.01 0.02 0.00 0.01 -0.02 19 1 0.00 0.00 -0.03 -0.05 0.11 -0.67 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.4877 2757.7637 2767.2930 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2371 206.0042 130.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 6 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 7 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 9 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 10 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 11 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 12 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 13 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 14 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 839.855572449.045562931.73778 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02608 Z -0.00657 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14887 0.73692 0.61559 Zero-point vibrational energy 355782.5 (Joules/Mol) 85.03406 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.08 139.90 203.34 324.43 366.67 (Kelvin) 423.56 487.70 565.45 590.05 628.81 654.37 818.26 883.25 919.68 954.18 1074.69 1140.60 1191.43 1229.93 1256.73 1291.31 1357.99 1397.29 1416.37 1522.23 1539.83 1572.39 1603.58 1656.75 1662.35 1672.58 1732.90 1776.88 1787.96 1791.74 1835.61 1844.69 1876.59 1939.15 2126.29 2209.00 2366.93 2370.59 3809.84 3832.25 3901.42 3930.92 3953.40 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.898 Vibration 1 0.593 1.984 5.976 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137751D-45 -45.860904 -105.598634 Total V=0 0.294729D+17 16.469423 37.922249 Vib (Bot) 0.183051D-59 -59.737428 -137.550511 Vib (Bot) 1 0.743303D+01 0.871166 2.005933 Vib (Bot) 2 0.211174D+01 0.324640 0.747512 Vib (Bot) 3 0.143824D+01 0.157832 0.363422 Vib (Bot) 4 0.875181D+00 -0.057902 -0.133324 Vib (Bot) 5 0.764051D+00 -0.116877 -0.269120 Vib (Bot) 6 0.648023D+00 -0.188410 -0.433829 Vib (Bot) 7 0.548149D+00 -0.261101 -0.601208 Vib (Bot) 8 0.455824D+00 -0.341203 -0.785648 Vib (Bot) 9 0.431371D+00 -0.365149 -0.840787 Vib (Bot) 10 0.396473D+00 -0.401787 -0.925148 Vib (Bot) 11 0.375576D+00 -0.425302 -0.979294 Vib (Bot) 12 0.270958D+00 -0.567099 -1.305793 Vib (Bot) 13 0.239752D+00 -0.620237 -1.428149 Vib (V=0) 0.391651D+03 2.592900 5.970372 Vib (V=0) 1 0.794983D+01 0.900358 2.073150 Vib (V=0) 2 0.267012D+01 0.426532 0.982125 Vib (V=0) 3 0.202268D+01 0.305926 0.704421 Vib (V=0) 4 0.150794D+01 0.178384 0.410744 Vib (V=0) 5 0.141311D+01 0.150177 0.345795 Vib (V=0) 6 0.131849D+01 0.120078 0.276491 Vib (V=0) 7 0.124193D+01 0.094099 0.216671 Vib (V=0) 8 0.117659D+01 0.070626 0.162621 Vib (V=0) 9 0.116036D+01 0.064594 0.148734 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051286 0.118090 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879042D+06 5.944010 13.686588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005313 0.000009227 0.000005365 2 6 0.000005361 0.000000151 -0.000000869 3 6 -0.000003270 -0.000003703 0.000003180 4 6 0.000001354 0.000000967 -0.000001957 5 1 0.000000709 -0.000000647 0.000000581 6 1 0.000000734 -0.000006062 -0.000001291 7 6 -0.000004728 0.000002113 -0.000003431 8 6 -0.000001471 0.000000804 -0.000000911 9 1 -0.000000112 -0.000000383 0.000000263 10 6 0.000001302 0.000001568 -0.000001781 11 6 0.000003591 -0.000002329 0.000000662 12 1 0.000000550 -0.000000644 0.000000354 13 1 -0.000000128 -0.000000214 0.000001367 14 1 -0.000000764 0.000000574 0.000000804 15 16 0.000002840 0.000000292 0.000000542 16 8 -0.000001060 0.000003436 0.000002362 17 8 0.000000660 -0.000002754 -0.000003662 18 1 -0.000000399 -0.000000638 0.000000584 19 1 0.000000144 -0.000001757 -0.000002162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009227 RMS 0.000002592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006240 RMS 0.000001201 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16008 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40881 Eigenvalues --- 0.48204 0.49706 0.52470 0.53127 0.53995 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 62.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81653 0.00000 0.00000 -0.00001 -0.00001 2.81652 R2 2.09407 0.00001 0.00000 0.00003 0.00003 2.09409 R3 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R4 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09679 R5 2.65459 0.00000 0.00000 -0.00001 -0.00001 2.65458 R6 2.66247 0.00000 0.00000 0.00001 0.00001 2.66248 R7 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.65768 0.00000 0.00000 0.00001 0.00001 2.65769 R9 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R10 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R11 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R12 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63290 R14 2.63333 0.00000 0.00000 -0.00001 -0.00001 2.63332 R15 2.05950 0.00000 0.00000 0.00000 0.00000 2.05949 R16 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R19 3.18847 0.00000 0.00000 0.00001 0.00001 3.18848 R20 2.76653 0.00000 0.00000 0.00001 0.00001 2.76654 A1 1.93645 0.00000 0.00000 -0.00001 -0.00001 1.93645 A2 1.98425 0.00000 0.00000 0.00000 0.00000 1.98425 A3 1.91346 0.00000 0.00000 0.00002 0.00002 1.91348 A4 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A5 1.85353 0.00000 0.00000 -0.00002 -0.00002 1.85352 A6 1.87501 0.00000 0.00000 0.00002 0.00002 1.87503 A7 2.14548 0.00000 0.00000 0.00000 0.00000 2.14548 A8 2.05707 0.00000 0.00000 0.00001 0.00001 2.05707 A9 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A10 2.16007 0.00000 0.00000 0.00000 0.00000 2.16006 A11 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A12 2.03651 0.00000 0.00000 -0.00001 -0.00001 2.03651 A13 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A14 2.00157 0.00000 0.00000 0.00000 0.00000 2.00157 A15 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A16 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A17 1.90896 0.00000 0.00000 0.00001 0.00001 1.90897 A18 1.88233 0.00000 0.00000 0.00000 0.00000 1.88234 A19 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08774 A20 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A21 2.08676 0.00000 0.00000 0.00001 0.00001 2.08676 A22 2.10883 0.00000 0.00000 -0.00001 -0.00001 2.10883 A23 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A24 2.08583 0.00000 0.00000 0.00001 0.00001 2.08584 A25 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A26 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A27 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A28 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A29 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A30 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09479 A31 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A32 1.87769 0.00000 0.00000 -0.00002 -0.00002 1.87767 A33 1.91635 0.00000 0.00000 0.00003 0.00003 1.91639 A34 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 D1 -2.54716 0.00000 0.00000 -0.00004 -0.00004 -2.54719 D2 0.61498 0.00000 0.00000 -0.00001 -0.00001 0.61497 D3 -0.40456 0.00000 0.00000 -0.00006 -0.00006 -0.40462 D4 2.75758 0.00000 0.00000 -0.00004 -0.00004 2.75754 D5 1.69425 0.00000 0.00000 -0.00002 -0.00002 1.69423 D6 -1.42680 0.00000 0.00000 0.00000 0.00000 -1.42680 D7 0.79645 0.00000 0.00000 0.00002 0.00002 0.79647 D8 -1.18394 0.00000 0.00000 -0.00001 -0.00001 -1.18395 D9 2.96133 0.00000 0.00000 -0.00001 -0.00001 2.96132 D10 0.98094 0.00000 0.00000 -0.00003 -0.00003 0.98091 D11 -1.32392 0.00000 0.00000 -0.00002 -0.00002 -1.32395 D12 2.97888 0.00000 0.00000 -0.00005 -0.00005 2.97883 D13 0.04894 0.00000 0.00000 0.00008 0.00008 0.04902 D14 -3.12245 0.00000 0.00000 0.00005 0.00005 -3.12240 D15 -3.11346 0.00000 0.00000 0.00006 0.00006 -3.11340 D16 -0.00166 0.00000 0.00000 0.00002 0.00002 -0.00164 D17 -0.02266 0.00000 0.00000 -0.00004 -0.00004 -0.02270 D18 3.12201 0.00000 0.00000 -0.00006 -0.00006 3.12195 D19 3.13869 0.00000 0.00000 -0.00001 -0.00001 3.13867 D20 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00014 D21 -2.25502 0.00000 0.00000 -0.00005 -0.00005 -2.25507 D22 -0.23478 0.00000 0.00000 -0.00005 -0.00005 -0.23483 D23 1.89707 0.00000 0.00000 -0.00005 -0.00005 1.89702 D24 0.91559 0.00000 0.00000 -0.00002 -0.00002 0.91557 D25 2.93582 0.00000 0.00000 -0.00002 -0.00002 2.93580 D26 -1.21551 0.00000 0.00000 -0.00002 -0.00002 -1.21553 D27 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D28 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13606 D29 3.11717 0.00000 0.00000 -0.00003 -0.00003 3.11714 D30 -0.02219 0.00000 0.00000 -0.00004 -0.00004 -0.02222 D31 0.84756 0.00000 0.00000 0.00000 0.00000 0.84757 D32 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 D33 -1.30929 0.00000 0.00000 0.00001 0.00001 -1.30928 D34 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D35 3.13919 0.00000 0.00000 0.00004 0.00004 3.13924 D36 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D37 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D38 -0.00338 0.00000 0.00000 -0.00002 -0.00002 -0.00340 D39 3.14090 0.00000 0.00000 -0.00004 -0.00004 3.14086 D40 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D41 -0.00293 0.00000 0.00000 -0.00004 -0.00004 -0.00297 D42 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D43 -3.13760 0.00000 0.00000 -0.00001 -0.00001 -3.13762 D44 3.14075 0.00000 0.00000 0.00004 0.00004 3.14078 D45 0.00130 0.00000 0.00000 0.00001 0.00001 0.00131 D46 -1.06455 0.00000 0.00000 0.00001 0.00001 -1.06454 D47 0.88435 0.00000 0.00000 0.00000 0.00000 0.88435 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-6.626699D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4904 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1081 -DE/DX = 0.0 ! ! R3 R(1,15) 1.823 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5052 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1111 -DE/DX = 0.0 ! ! R10 R(4,16) 1.4271 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1119 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3933 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3935 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0898 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9507 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.6892 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.6334 -DE/DX = 0.0 ! ! A4 A(6,1,15) 108.6102 -DE/DX = 0.0 ! ! A5 A(6,1,19) 106.1995 -DE/DX = 0.0 ! ! A6 A(15,1,19) 107.4303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9269 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.8613 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2015 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7627 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5331 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.6836 -DE/DX = 0.0 ! ! A13 A(3,4,9) 111.8319 -DE/DX = 0.0 ! ! A14 A(3,4,16) 114.6816 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.5097 -DE/DX = 0.0 ! ! A16 A(9,4,16) 102.1909 -DE/DX = 0.0 ! ! A17 A(9,4,18) 109.3754 -DE/DX = 0.0 ! ! A18 A(16,4,18) 107.8497 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6196 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.818 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5623 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8272 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6636 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.509 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.7168 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1667 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.1164 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9032 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0736 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0231 -DE/DX = 0.0 ! ! A31 A(1,15,16) 97.2076 -DE/DX = 0.0 ! ! A32 A(1,15,17) 107.5838 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.799 -DE/DX = 0.0 ! ! A34 A(4,16,15) 117.8017 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -145.9413 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 35.2356 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -23.1795 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 157.9975 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 97.0735 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -81.7496 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 45.6332 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) -67.8345 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) 169.6717 -DE/DX = 0.0 ! ! D10 D(6,1,15,17) 56.204 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -75.8553 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) 170.677 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 2.8039 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -178.9033 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -178.3881 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -0.0953 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) -1.2983 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) 178.878 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.8335 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) 0.0097 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -129.2033 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) -13.4521 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 108.6941 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 52.4592 -DE/DX = 0.0 ! ! D25 D(8,3,4,16) 168.2103 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -69.6435 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.1889 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.6827 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 178.6005 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) -1.2711 -DE/DX = 0.0 ! ! D31 D(3,4,16,15) 48.5617 -DE/DX = 0.0 ! ! D32 D(9,4,16,15) 169.7599 -DE/DX = 0.0 ! ! D33 D(18,4,16,15) -75.017 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.0144 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.8626 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.8383 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.0388 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.1939 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.9603 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.6779 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1679 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1056 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.7715 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.9515 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0744 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) -60.9944 -DE/DX = 0.0 ! ! D47 D(17,15,16,4) 50.6698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C8H8O2S1|WLT113|15-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||W LT_exercise 3_endo product_opt||0,1|C,0.8611008626,-1.0348821336,1.098 4867383|C,-0.4184048837,-0.521483801,0.5321720328|C,-0.5707834571,0.79 17944374,0.0574065012|C,0.5464235318,1.7994988338,0.0111065605|H,-1.41 11084949,-2.4165788869,0.8640773738|H,1.0003017194,-2.1069161475,0.854 9247508|C,-1.5223285797,-1.3963498329,0.5003217632|C,-1.8179851929,1.2 082177061,-0.4415896911|H,0.2547055674,2.761826751,0.4836652596|C,-2.9 043156199,0.3358226068,-0.4670626677|C,-2.7542360496,-0.9734120538,0.0 056055609|H,-1.93719155,2.2250295073,-0.8152611139|H,-3.8647607372,0.6 695913132,-0.8549544908|H,-3.5987152254,-1.6603586082,-0.0154192235|S, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 17:44:14 2017.