Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9580. 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 19-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99804 -1.05602 -0.16249 C 1.71001 -1.55634 0.03625 C 0.63459 -0.67655 0.24124 C 0.86586 0.71348 0.23144 C 2.16023 1.20727 0.02839 C 3.22573 0.32474 -0.16235 H -0.97305 -1.14651 1.57448 H 3.82877 -1.74333 -0.31776 H 1.54167 -2.63155 0.03796 C -0.73127 -1.19697 0.49025 C -0.30499 1.64251 0.38444 H 2.3373 2.28217 0.01565 H 4.23179 0.71098 -0.31584 H -0.08027 2.68677 0.08737 O -1.32448 1.26016 -0.54667 S -2.01513 -0.27018 -0.45233 O -3.15677 -0.24212 0.46357 H -0.71748 1.64076 1.41145 H -0.8349 -2.26652 0.23023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.112 estimate D2E/DX2 ! ! R14 R(10,16) 1.8427 estimate D2E/DX2 ! ! R15 R(10,19) 1.1056 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,15) 1.4327 estimate D2E/DX2 ! ! R18 R(11,18) 1.1067 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2463 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.854 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8997 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1828 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.803 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0131 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4205 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6645 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9063 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0402 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7723 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1385 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1474 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9936 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8587 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9584 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0303 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0105 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.3717 estimate D2E/DX2 ! ! A20 A(3,10,16) 112.2948 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.7307 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.9309 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.646 estimate D2E/DX2 ! ! A24 A(16,10,19) 107.5146 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.4005 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.8651 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.5793 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.7948 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0062 estimate D2E/DX2 ! ! A30 A(15,11,18) 109.7216 estimate D2E/DX2 ! ! A31 A(11,15,16) 119.9122 estimate D2E/DX2 ! ! A32 A(10,16,15) 101.5515 estimate D2E/DX2 ! ! A33 A(10,16,17) 103.471 estimate D2E/DX2 ! ! A34 A(15,16,17) 109.7522 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1694 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8032 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8023 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4223 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8875 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.606 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0842 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6098 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.3183 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7572 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.3147 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4643 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.0177 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.472 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.046 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 101.4211 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -136.8238 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -15.194 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -77.5018 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 44.2534 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 165.8832 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1224 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6735 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.5437 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2521 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.9385 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -50.1805 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 71.7101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 13.5149 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 127.2729 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -110.8366 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5671 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.7427 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.229 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4612 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -30.2398 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -144.0469 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 92.3336 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -21.4735 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -154.8031 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 91.3898 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 60.9582 estimate D2E/DX2 ! ! D44 D(14,11,15,16) -178.512 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -62.6515 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -20.8057 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 88.222 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 2.998044 -1.056021 -0.162489 2 6 0 1.710011 -1.556337 0.036253 3 6 0 0.634585 -0.676551 0.241240 4 6 0 0.865863 0.713481 0.231437 5 6 0 2.160228 1.207270 0.028393 6 6 0 3.225730 0.324739 -0.162352 7 1 0 -0.973045 -1.146506 1.574482 8 1 0 3.828767 -1.743329 -0.317760 9 1 0 1.541665 -2.631548 0.037959 10 6 0 -0.731271 -1.196970 0.490253 11 6 0 -0.304990 1.642510 0.384438 12 1 0 2.337303 2.282167 0.015653 13 1 0 4.231791 0.710975 -0.315835 14 1 0 -0.080269 2.686766 0.087367 15 8 0 -1.324480 1.260161 -0.546670 16 16 0 -2.015134 -0.270177 -0.452325 17 8 0 -3.156773 -0.242116 0.463571 18 1 0 -0.717478 1.640761 1.411445 19 1 0 -0.834895 -2.266518 0.230227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396010 0.000000 3 C 2.427536 1.404487 0.000000 4 C 2.798662 2.429559 1.409175 0.000000 5 C 2.420921 2.800050 2.433449 1.400155 0.000000 6 C 1.399407 2.423901 2.807045 2.423873 1.396617 7 H 4.335297 3.119760 2.140763 2.940222 4.212844 8 H 1.089313 2.156251 3.413692 3.887973 3.407327 9 H 2.154879 1.088312 2.164747 3.418093 3.888346 10 C 3.788632 2.509007 1.482702 2.503527 3.788727 11 C 4.300143 3.796588 2.506262 1.502465 2.528537 12 H 3.407611 3.889477 3.421133 2.161591 1.089459 13 H 2.160537 3.409405 3.895568 3.410130 2.157817 14 H 4.852514 4.605609 3.441888 2.193120 2.685556 15 O 4.918995 4.180980 2.865238 2.387868 3.532235 16 S 5.082668 3.971098 2.768968 3.120137 4.455063 17 O 6.239885 5.059186 3.822638 4.141093 5.528164 18 H 4.853350 4.243264 2.927010 2.181567 3.222102 19 H 4.038682 2.649251 2.165061 3.431177 4.591155 6 7 8 9 10 6 C 0.000000 7 H 4.776072 0.000000 8 H 2.159794 5.195592 0.000000 9 H 3.408201 3.300003 2.479174 0.000000 10 C 4.289446 1.112004 4.663190 2.725587 0.000000 11 C 3.808081 3.105014 5.389335 4.668807 2.873249 12 H 2.156968 5.014394 4.305839 4.977764 4.663238 13 H 1.088528 5.840706 2.487175 4.305161 5.377919 14 H 4.070769 4.207438 5.922029 5.560357 3.958475 15 O 4.661236 3.227203 5.969029 4.868468 2.732142 16 S 5.282487 2.441690 6.028222 4.297356 1.842743 17 O 6.438125 2.611649 7.187620 5.288275 2.606821 18 H 4.444957 2.803703 5.925416 5.024223 2.983539 19 H 4.832950 1.755145 4.724803 2.412105 1.105570 11 12 13 14 15 11 C 0.000000 12 H 2.743515 0.000000 13 H 4.684071 2.483468 0.000000 14 H 1.108703 2.452243 4.760271 0.000000 15 O 1.432659 3.843092 5.588116 1.996313 0.000000 16 S 2.698729 5.067265 6.324979 3.574700 1.681618 17 O 3.419173 6.062797 7.490443 4.264359 2.575795 18 H 1.106749 3.419258 5.323839 1.803703 2.085071 19 H 3.947794 5.549722 5.902114 5.012474 3.644273 16 17 18 19 16 S 0.000000 17 O 1.463896 0.000000 18 H 2.968035 3.223950 0.000000 19 H 2.417482 3.089299 4.083613 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 2.980671 -0.948194 -0.189494 2 6 0 1.708719 -1.497584 -0.018753 3 6 0 0.603017 -0.661621 0.207462 4 6 0 0.787710 0.734828 0.247394 5 6 0 2.066239 1.278058 0.072181 6 6 0 3.162012 0.438530 -0.139977 7 1 0 -0.997449 -1.230612 1.510391 8 1 0 3.835016 -1.601748 -0.361430 9 1 0 1.576444 -2.577205 -0.055426 10 6 0 -0.746397 -1.235417 0.427107 11 6 0 -0.414641 1.618611 0.422559 12 1 0 2.207327 2.358037 0.097889 13 1 0 4.155652 0.863042 -0.271747 14 1 0 -0.222881 2.679419 0.163454 15 8 0 -1.414099 1.235121 -0.529561 16 16 0 -2.053805 -0.319653 -0.493634 17 8 0 -3.202245 -0.361268 0.413199 18 1 0 -0.834151 1.567579 1.445447 19 1 0 -0.812312 -2.298162 0.129596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4185558 0.6905713 0.5684913 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 341.0666009336 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) = -0.788695451266E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15975 -1.11230 -1.07155 -1.00409 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61066 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47645 -0.46801 -0.45629 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32604 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12337 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17350 0.17570 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23416 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110836 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102364 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123421 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167086 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.792104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846064 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611399 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018001 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850883 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848977 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845721 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562182 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779394 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699575 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863618 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810682 Mulliken charges: 1 1 C -0.110836 2 C -0.206670 3 C 0.092962 4 C -0.102364 5 C -0.123421 6 C -0.167086 7 H 0.207896 8 H 0.146015 9 H 0.153936 10 C -0.611399 11 C -0.018001 12 H 0.149117 13 H 0.151023 14 H 0.154279 15 O -0.562182 16 S 1.220606 17 O -0.699575 18 H 0.136382 19 H 0.189318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035180 2 C -0.052734 3 C 0.092962 4 C -0.102364 5 C 0.025696 6 C -0.016063 10 C -0.214185 11 C 0.272660 15 O -0.562182 16 S 1.220606 17 O -0.699575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0880 Y= -0.8256 Z= -0.6310 Tot= 4.2179 N-N= 3.410666009336D+02 E-N=-6.103372944658D+02 KE=-3.436848413124D+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 0.000013468 0.000022301 0.000067028 2 6 0.000049384 0.000017959 -0.000052935 3 6 0.000000529 -0.000016315 -0.000087305 4 6 0.000012438 -0.000009844 -0.000042272 5 6 -0.000018797 -0.000010849 0.000079116 6 6 0.000015119 0.000018404 0.000133182 7 1 0.000010885 -0.000020387 -0.000056561 8 1 -0.000001217 0.000003898 0.000009403 9 1 0.000007435 0.000006643 -0.000009030 10 6 -0.000019929 -0.000081359 -0.000144830 11 6 -0.000015427 -0.000020902 -0.000099478 12 1 -0.000005341 -0.000005393 0.000011046 13 1 -0.000014422 -0.000003648 0.000021717 14 1 -0.000001523 -0.000004021 -0.000010297 15 8 -0.000003458 -0.000077121 -0.000148676 16 16 -0.000262773 0.000007611 0.000171329 17 8 0.000232429 0.000130243 0.000188392 18 1 -0.000002938 0.000001271 -0.000011549 19 1 0.000004139 0.000041509 -0.000018282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262773 RMS 0.000075452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323534 RMS 0.000100050 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02125 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10010 0.11108 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23753 0.24631 0.31242 0.32389 0.32738 Eigenvalues --- 0.32947 0.33006 0.33074 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36469 0.39020 0.40295 Eigenvalues --- 0.41555 0.44307 0.45352 0.45854 0.46127 Eigenvalues --- 0.89993 RFO step: Lambda=-4.21186652D-05 EMin= 7.99725388D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01074745 RMS(Int)= 0.00007168 Iteration 2 RMS(Cart)= 0.00008740 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 0.00001 0.00000 -0.00002 -0.00002 2.63806 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65410 0.00003 0.00000 0.00017 0.00017 2.65427 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66296 -0.00002 0.00000 0.00029 0.00029 2.66324 R7 2.80190 0.00003 0.00000 0.00050 0.00050 2.80240 R8 2.64591 -0.00006 0.00000 -0.00009 -0.00009 2.64582 R9 2.83925 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.10138 -0.00006 0.00000 -0.00018 -0.00018 2.10120 R14 3.48228 -0.00007 0.00000 -0.00008 -0.00009 3.48219 R15 2.08922 -0.00004 0.00000 -0.00011 -0.00011 2.08911 R16 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R17 2.70733 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09145 -0.00001 0.00000 -0.00003 -0.00003 2.09142 R19 3.17780 -0.00007 0.00000 -0.00047 -0.00047 3.17733 R20 2.76636 -0.00006 0.00000 -0.00007 -0.00007 2.76630 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09759 -0.00002 0.00000 0.00036 0.00035 2.09794 A5 2.09096 0.00000 0.00000 -0.00024 -0.00024 2.09071 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08428 -0.00003 0.00000 -0.00056 -0.00056 2.08373 A8 2.10599 0.00020 0.00000 -0.00079 -0.00077 2.10522 A9 2.09276 -0.00018 0.00000 0.00123 0.00120 2.09396 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A11 2.07297 0.00003 0.00000 0.00133 0.00131 2.07427 A12 2.11427 -0.00007 0.00000 -0.00134 -0.00132 2.11295 A13 2.09697 0.00001 0.00000 0.00027 0.00026 2.09723 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09412 A15 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09367 0.00000 0.00000 -0.00019 -0.00019 2.09348 A17 2.09492 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A19 1.92635 -0.00018 0.00000 -0.00177 -0.00176 1.92459 A20 1.95991 0.00023 0.00000 0.00349 0.00346 1.96337 A21 1.96752 0.00006 0.00000 0.00021 0.00021 1.96774 A22 1.90120 -0.00014 0.00000 -0.00205 -0.00204 1.89916 A23 1.82642 0.00003 0.00000 -0.00059 -0.00059 1.82582 A24 1.87648 -0.00001 0.00000 0.00038 0.00039 1.87687 A25 1.97921 -0.00004 0.00000 -0.00042 -0.00041 1.97881 A26 1.90005 0.00028 0.00000 0.00158 0.00155 1.90161 A27 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96466 A28 1.79411 -0.00001 0.00000 0.00043 0.00044 1.79454 A29 1.90252 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.91500 -0.00018 0.00000 -0.00113 -0.00113 1.91388 A31 2.09286 -0.00024 0.00000 -0.00131 -0.00135 2.09151 A32 1.77241 0.00009 0.00000 0.00075 0.00069 1.77310 A33 1.80591 -0.00020 0.00000 -0.00150 -0.00148 1.80443 A34 1.91554 -0.00007 0.00000 -0.00210 -0.00209 1.91345 D1 -0.00296 -0.00004 0.00000 -0.00176 -0.00176 -0.00471 D2 -3.13816 0.00005 0.00000 0.00297 0.00297 -3.13519 D3 3.13814 -0.00006 0.00000 -0.00289 -0.00289 3.13525 D4 0.00294 0.00003 0.00000 0.00184 0.00184 0.00478 D5 -0.00737 -0.00004 0.00000 -0.00190 -0.00190 -0.00927 D6 3.13963 -0.00001 0.00000 -0.00068 -0.00068 3.13895 D7 3.13472 -0.00002 0.00000 -0.00077 -0.00077 3.13395 D8 -0.00147 0.00001 0.00000 0.00046 0.00046 -0.00101 D9 0.01064 0.00009 0.00000 0.00427 0.00428 0.01492 D10 -3.11224 0.00019 0.00000 0.01097 0.01096 -3.10128 D11 -3.13736 0.00000 0.00000 -0.00047 -0.00046 -3.13782 D12 0.02295 0.00010 0.00000 0.00623 0.00622 0.02917 D13 -0.00810 -0.00006 0.00000 -0.00317 -0.00318 -0.01128 D14 3.08954 -0.00002 0.00000 -0.00116 -0.00116 3.08838 D15 3.11492 -0.00016 0.00000 -0.00984 -0.00984 3.10508 D16 -0.07062 -0.00012 0.00000 -0.00783 -0.00783 -0.07845 D17 1.77013 -0.00009 0.00000 -0.01176 -0.01176 1.75838 D18 -2.38803 -0.00024 0.00000 -0.01324 -0.01325 -2.40128 D19 -0.26519 -0.00004 0.00000 -0.00999 -0.01000 -0.27518 D20 -1.35266 0.00001 0.00000 -0.00501 -0.00501 -1.35767 D21 0.77237 -0.00014 0.00000 -0.00649 -0.00650 0.76586 D22 2.89521 0.00006 0.00000 -0.00324 -0.00325 2.89196 D23 -0.00214 -0.00002 0.00000 -0.00045 -0.00045 -0.00258 D24 3.13589 0.00003 0.00000 0.00172 0.00172 3.13761 D25 -3.09872 -0.00006 0.00000 -0.00258 -0.00257 -3.10129 D26 0.03931 -0.00001 0.00000 -0.00041 -0.00040 0.03890 D27 -2.86127 -0.00001 0.00000 0.00824 0.00825 -2.85302 D28 -0.87581 0.00012 0.00000 0.00951 0.00952 -0.86629 D29 1.25158 0.00005 0.00000 0.00904 0.00904 1.26061 D30 0.23588 0.00003 0.00000 0.01032 0.01032 0.24620 D31 2.22133 0.00017 0.00000 0.01159 0.01159 2.23292 D32 -1.93446 0.00009 0.00000 0.01111 0.01111 -1.92336 D33 0.00990 0.00007 0.00000 0.00300 0.00300 0.01290 D34 -3.13710 0.00004 0.00000 0.00177 0.00177 -3.13533 D35 -3.12814 0.00002 0.00000 0.00083 0.00084 -3.12730 D36 0.00805 -0.00001 0.00000 -0.00039 -0.00039 0.00766 D37 -0.52778 0.00021 0.00000 0.01721 0.01721 -0.51057 D38 -2.51409 0.00032 0.00000 0.01970 0.01971 -2.49438 D39 1.61152 0.00003 0.00000 0.01584 0.01583 1.62736 D40 -0.37478 0.00013 0.00000 0.01834 0.01834 -0.35645 D41 -2.70182 -0.00001 0.00000 0.01435 0.01435 -2.68748 D42 1.59505 0.00009 0.00000 0.01685 0.01685 1.61190 D43 1.06392 -0.00002 0.00000 0.00593 0.00592 1.06984 D44 -3.11562 0.00005 0.00000 0.00641 0.00640 -3.10922 D45 -1.09347 0.00000 0.00000 0.00590 0.00590 -1.08758 D46 -0.36313 -0.00012 0.00000 -0.01680 -0.01680 -0.37993 D47 1.53976 -0.00032 0.00000 -0.01885 -0.01885 1.52091 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.064593 0.001800 NO RMS Displacement 0.010744 0.001200 NO Predicted change in Energy=-2.122208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999027 -1.055449 -0.159661 2 6 0 1.709739 -1.556299 0.029298 3 6 0 0.633038 -0.677490 0.232390 4 6 0 0.864208 0.712731 0.225351 5 6 0 2.159650 1.206982 0.030802 6 6 0 3.226744 0.325206 -0.153693 7 1 0 -0.965831 -1.157336 1.570847 8 1 0 3.830858 -1.742332 -0.310771 9 1 0 1.542028 -2.631599 0.029253 10 6 0 -0.731533 -1.200419 0.484757 11 6 0 -0.306105 1.642903 0.374505 12 1 0 2.336632 2.281922 0.021837 13 1 0 4.233805 0.711957 -0.298906 14 1 0 -0.080878 2.685373 0.071608 15 8 0 -1.328475 1.256637 -0.551638 16 16 0 -2.025413 -0.269385 -0.439681 17 8 0 -3.149025 -0.229358 0.497752 18 1 0 -0.716972 1.647168 1.402138 19 1 0 -0.835845 -2.268455 0.219101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396001 0.000000 3 C 2.427851 1.404577 0.000000 4 C 2.798597 2.429374 1.409328 0.000000 5 C 2.420624 2.799668 2.433602 1.400108 0.000000 6 C 1.399320 2.423809 2.807449 2.423928 1.396516 7 H 4.327255 3.113554 2.139649 2.942202 4.210744 8 H 1.089305 2.156247 3.413937 3.887901 3.407060 9 H 2.154712 1.088300 2.164733 3.417958 3.887950 10 C 3.788584 2.508765 1.482969 2.504760 3.789537 11 C 4.300039 3.797064 2.507272 1.502365 2.527471 12 H 3.407309 3.889086 3.421212 2.161437 1.089450 13 H 2.160507 3.409342 3.895942 3.410136 2.157748 14 H 4.851086 4.604332 3.441566 2.192747 2.684636 15 O 4.922058 4.181010 2.864102 2.389017 3.536767 16 S 5.093261 3.978373 2.772290 3.123577 4.462708 17 O 6.238041 5.058440 3.817753 4.131316 5.519343 18 H 4.853041 4.246860 2.931702 2.181314 3.217030 19 H 4.039936 2.650130 2.165401 3.431864 4.592070 6 7 8 9 10 6 C 0.000000 7 H 4.769659 0.000000 8 H 2.159708 5.185647 0.000000 9 H 3.407995 3.292312 2.478943 0.000000 10 C 4.289884 1.111909 4.662826 2.724856 0.000000 11 C 3.807406 3.115736 5.389238 4.669707 2.877086 12 H 2.156815 5.013401 4.305573 4.977363 4.664186 13 H 1.088502 5.833219 2.487176 4.304964 5.378279 14 H 4.069583 4.218681 5.920512 5.559299 3.961492 15 O 4.666470 3.234767 5.972483 4.867813 2.732687 16 S 5.293437 2.439958 6.040042 4.304252 1.842698 17 O 6.432911 2.603654 7.187599 5.291147 2.605263 18 H 4.440843 2.820574 5.924992 5.029487 2.991747 19 H 4.834323 1.754622 4.726065 2.412922 1.105512 11 12 13 14 15 11 C 0.000000 12 H 2.741675 0.000000 13 H 4.683047 2.483331 0.000000 14 H 1.108700 2.451449 4.759006 0.000000 15 O 1.432544 3.848778 5.594596 1.996552 0.000000 16 S 2.697363 5.074407 6.337244 3.573965 1.681368 17 O 3.406280 6.051897 7.485113 4.253326 2.573675 18 H 1.106733 3.410666 5.317740 1.803551 2.084152 19 H 3.950127 5.550627 5.903604 5.013196 3.641840 16 17 18 19 16 S 0.000000 17 O 1.463861 0.000000 18 H 2.962683 3.202210 0.000000 19 H 2.417716 3.096186 4.092165 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 2.984686 -0.944942 -0.184083 2 6 0 1.711749 -1.496048 -0.026821 3 6 0 0.603465 -0.662435 0.195961 4 6 0 0.786525 0.734231 0.240900 5 6 0 2.065894 1.279157 0.077883 6 6 0 3.164503 0.441582 -0.126524 7 1 0 -0.990408 -1.244480 1.499377 8 1 0 3.841137 -1.597107 -0.350692 9 1 0 1.581294 -2.575755 -0.066948 10 6 0 -0.744542 -1.240445 0.414999 11 6 0 -0.416577 1.617884 0.410615 12 1 0 2.205711 2.359146 0.109092 13 1 0 4.158925 0.867508 -0.247138 14 1 0 -0.224655 2.677661 0.147452 15 8 0 -1.416224 1.230444 -0.539532 16 16 0 -2.061050 -0.321551 -0.489422 17 8 0 -3.194154 -0.353696 0.436824 18 1 0 -0.837007 1.571145 1.433314 19 1 0 -0.809387 -2.301180 0.110379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214658 0.6898927 0.5680373 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 341.0679491732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000227 -0.000292 Ang= 0.05 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) = -0.789037466264E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000009285 -0.000026175 0.000019440 2 6 0.000007508 0.000000159 0.000255173 3 6 -0.000008887 0.000092238 0.000121415 4 6 -0.000138227 -0.000203815 -0.000145413 5 6 0.000005662 0.000055381 0.000170088 6 6 0.000042673 0.000008039 -0.000077373 7 1 0.000014127 -0.000016071 0.000130859 8 1 -0.000008417 -0.000003660 -0.000024188 9 1 -0.000017968 -0.000002132 -0.000120890 10 6 0.000051432 0.000025043 -0.000382233 11 6 -0.000083061 0.000020831 0.000044562 12 1 -0.000000404 0.000011827 -0.000030333 13 1 0.000002818 -0.000001424 0.000041185 14 1 -0.000017122 -0.000000225 -0.000048393 15 8 0.000103498 -0.000151299 -0.000306156 16 16 0.000027166 0.000046654 0.000128875 17 8 -0.000064672 0.000057285 0.000248422 18 1 0.000031498 0.000026273 0.000099673 19 1 0.000043092 0.000061072 -0.000124714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382233 RMS 0.000107395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210292 RMS 0.000069490 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.42D-05 DEPred=-2.12D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 5.0454D-01 1.9079D-01 Trust test= 1.61D+00 RLast= 6.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04183 0.06437 0.06724 0.07010 Eigenvalues --- 0.07516 0.10063 0.11098 0.11509 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23176 Eigenvalues --- 0.23668 0.24661 0.31268 0.32504 0.32738 Eigenvalues --- 0.32954 0.33071 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36484 0.39018 0.40415 Eigenvalues --- 0.41668 0.44339 0.45370 0.45859 0.46141 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.44041770D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66915 -1.66915 Iteration 1 RMS(Cart)= 0.02693599 RMS(Int)= 0.00046881 Iteration 2 RMS(Cart)= 0.00055270 RMS(Int)= 0.00011174 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64415 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65427 -0.00002 0.00028 -0.00010 0.00017 2.65443 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66324 -0.00015 0.00048 -0.00042 0.00004 2.66328 R7 2.80240 -0.00016 0.00084 -0.00061 0.00022 2.80263 R8 2.64582 0.00004 -0.00015 0.00042 0.00025 2.64607 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63902 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R13 2.10120 0.00012 -0.00030 0.00118 0.00088 2.10208 R14 3.48219 -0.00013 -0.00014 -0.00085 -0.00106 3.48114 R15 2.08911 -0.00003 -0.00018 -0.00017 -0.00036 2.08876 R16 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R17 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70678 R18 2.09142 0.00008 -0.00005 0.00068 0.00063 2.09205 R19 3.17733 -0.00008 -0.00079 -0.00091 -0.00171 3.17561 R20 2.76630 0.00021 -0.00011 0.00068 0.00057 2.76686 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09794 -0.00001 0.00058 0.00049 0.00102 2.09896 A5 2.09071 0.00000 -0.00041 -0.00020 -0.00059 2.09013 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08373 0.00005 -0.00093 -0.00010 -0.00100 2.08272 A8 2.10522 0.00003 -0.00129 -0.00244 -0.00355 2.10167 A9 2.09396 -0.00009 0.00201 0.00260 0.00434 2.09830 A10 2.09518 0.00000 0.00015 -0.00019 -0.00002 2.09516 A11 2.07427 0.00005 0.00218 0.00189 0.00384 2.07812 A12 2.11295 -0.00005 -0.00220 -0.00175 -0.00375 2.10919 A13 2.09723 -0.00001 0.00044 0.00030 0.00069 2.09792 A14 2.09412 0.00001 -0.00028 -0.00008 -0.00034 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00036 2.09148 A16 2.09348 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09465 0.00001 0.00012 0.00014 0.00026 2.09491 A19 1.92459 -0.00015 -0.00294 -0.00171 -0.00453 1.92005 A20 1.96337 0.00018 0.00577 0.00485 0.01022 1.97359 A21 1.96774 -0.00001 0.00036 -0.00227 -0.00182 1.96591 A22 1.89916 -0.00006 -0.00341 -0.00067 -0.00401 1.89515 A23 1.82582 0.00006 -0.00099 0.00079 -0.00025 1.82557 A24 1.87687 -0.00004 0.00065 -0.00128 -0.00045 1.87642 A25 1.97881 -0.00001 -0.00068 -0.00084 -0.00141 1.97739 A26 1.90161 0.00008 0.00259 -0.00052 0.00187 1.90348 A27 1.96466 -0.00004 -0.00036 0.00044 0.00006 1.96472 A28 1.79454 -0.00002 0.00073 -0.00122 -0.00042 1.79413 A29 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A30 1.91388 0.00000 -0.00188 0.00210 0.00027 1.91415 A31 2.09151 -0.00016 -0.00226 -0.00161 -0.00428 2.08723 A32 1.77310 0.00003 0.00115 0.00116 0.00166 1.77476 A33 1.80443 -0.00007 -0.00248 0.00007 -0.00230 1.80213 A34 1.91345 0.00002 -0.00349 0.00002 -0.00334 1.91010 D1 -0.00471 0.00001 -0.00293 0.00292 -0.00003 -0.00475 D2 -3.13519 -0.00005 0.00496 -0.00724 -0.00229 -3.13747 D3 3.13525 0.00002 -0.00483 0.00494 0.00010 3.13535 D4 0.00478 -0.00003 0.00307 -0.00522 -0.00216 0.00262 D5 -0.00927 -0.00001 -0.00318 -0.00070 -0.00388 -0.01316 D6 3.13895 -0.00002 -0.00113 -0.00191 -0.00303 3.13592 D7 3.13395 -0.00003 -0.00129 -0.00272 -0.00401 3.12993 D8 -0.00101 -0.00003 0.00076 -0.00393 -0.00316 -0.00418 D9 0.01492 0.00001 0.00714 -0.00132 0.00585 0.02077 D10 -3.10128 0.00002 0.01830 -0.00415 0.01413 -3.08715 D11 -3.13782 0.00007 -0.00078 0.00887 0.00811 -3.12971 D12 0.02917 0.00007 0.01039 0.00603 0.01639 0.04556 D13 -0.01128 -0.00003 -0.00530 -0.00248 -0.00780 -0.01908 D14 3.08838 -0.00002 -0.00194 -0.00408 -0.00606 3.08232 D15 3.10508 -0.00003 -0.01643 0.00026 -0.01618 3.08890 D16 -0.07845 -0.00002 -0.01307 -0.00134 -0.01444 -0.09289 D17 1.75838 -0.00006 -0.01962 -0.01283 -0.03242 1.72595 D18 -2.40128 -0.00011 -0.02212 -0.01155 -0.03379 -2.43507 D19 -0.27518 -0.00003 -0.01668 -0.01129 -0.02805 -0.30323 D20 -1.35767 -0.00005 -0.00836 -0.01564 -0.02399 -1.38166 D21 0.76586 -0.00011 -0.01086 -0.01436 -0.02536 0.74050 D22 2.89196 -0.00003 -0.00542 -0.01410 -0.01961 2.87234 D23 -0.00258 0.00003 -0.00075 0.00471 0.00397 0.00139 D24 3.13761 0.00000 0.00287 -0.00116 0.00170 3.13932 D25 -3.10129 0.00001 -0.00429 0.00626 0.00201 -3.09929 D26 0.03890 -0.00001 -0.00067 0.00038 -0.00026 0.03865 D27 -2.85302 0.00003 0.01377 0.00858 0.02238 -2.83064 D28 -0.86629 0.00005 0.01589 0.00628 0.02223 -0.84406 D29 1.26061 0.00007 0.01508 0.00887 0.02393 1.28454 D30 0.24620 0.00005 0.01722 0.00700 0.02423 0.27042 D31 2.23292 0.00006 0.01935 0.00470 0.02408 2.25700 D32 -1.92336 0.00008 0.01854 0.00729 0.02578 -1.89757 D33 0.01290 -0.00001 0.00501 -0.00312 0.00190 0.01480 D34 -3.13533 0.00000 0.00296 -0.00191 0.00105 -3.13427 D35 -3.12730 0.00002 0.00139 0.00275 0.00416 -3.12314 D36 0.00766 0.00002 -0.00065 0.00396 0.00331 0.01097 D37 -0.51057 0.00017 0.02873 0.02365 0.05240 -0.45818 D38 -2.49438 0.00016 0.03290 0.02320 0.05618 -2.43820 D39 1.62736 0.00006 0.02643 0.02425 0.05059 1.67795 D40 -0.35645 0.00005 0.03060 0.02380 0.05438 -0.30207 D41 -2.68748 0.00009 0.02395 0.02421 0.04814 -2.63934 D42 1.61190 0.00007 0.02812 0.02376 0.05192 1.66382 D43 1.06984 0.00002 0.00988 0.00876 0.01848 1.08832 D44 -3.10922 0.00002 0.01069 0.00690 0.01750 -3.09172 D45 -1.08758 0.00002 0.00985 0.00719 0.01700 -1.07058 D46 -0.37993 -0.00016 -0.02804 -0.02182 -0.04980 -0.42973 D47 1.52091 -0.00021 -0.03147 -0.02122 -0.05276 1.46815 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.159628 0.001800 NO RMS Displacement 0.026910 0.001200 NO Predicted change in Energy=-3.945947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000527 -1.054046 -0.151463 2 6 0 1.709323 -1.555875 0.020907 3 6 0 0.629705 -0.679270 0.218572 4 6 0 0.859913 0.711145 0.215758 5 6 0 2.157787 1.206501 0.040204 6 6 0 3.227988 0.326461 -0.134262 7 1 0 -0.951049 -1.193661 1.561194 8 1 0 3.833796 -1.740068 -0.298448 9 1 0 1.541827 -2.631164 0.010015 10 6 0 -0.732012 -1.210022 0.470722 11 6 0 -0.309152 1.644709 0.350580 12 1 0 2.333974 2.281642 0.036121 13 1 0 4.236705 0.714406 -0.263666 14 1 0 -0.081834 2.681295 0.029460 15 8 0 -1.334382 1.246018 -0.566819 16 16 0 -2.048649 -0.266649 -0.406769 17 8 0 -3.125909 -0.194716 0.582224 18 1 0 -0.717913 1.667986 1.379158 19 1 0 -0.834992 -2.271935 0.181800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395976 0.000000 3 C 2.428617 1.404665 0.000000 4 C 2.798746 2.428754 1.409347 0.000000 5 C 2.420128 2.798609 2.433718 1.400241 0.000000 6 C 1.399226 2.423553 2.808391 2.424515 1.396509 7 H 4.309018 3.095362 2.136823 2.952637 4.211775 8 H 1.089297 2.156223 3.414499 3.888037 3.406751 9 H 2.154339 1.088310 2.164567 3.417363 3.886899 10 C 3.787253 2.506405 1.483088 2.508010 3.791552 11 C 4.299919 3.798245 2.509932 1.502142 2.524708 12 H 3.406802 3.888054 3.421232 2.161385 1.089490 13 H 2.160590 3.409225 3.896837 3.410658 2.157868 14 H 4.846283 4.600210 3.440269 2.191594 2.681611 15 O 4.924860 4.178536 2.860281 2.390281 3.544754 16 S 5.116576 3.995919 2.781166 3.131031 4.479293 17 O 6.229764 5.054434 3.804164 4.103858 5.493145 18 H 4.855827 4.257887 2.944935 2.181416 3.205529 19 H 4.038010 2.648050 2.164086 3.431126 4.590892 6 7 8 9 10 6 C 0.000000 7 H 4.759169 0.000000 8 H 2.159746 5.162516 0.000000 9 H 3.407564 3.269098 2.478370 0.000000 10 C 4.290499 1.112373 4.660383 2.720706 0.000000 11 C 3.805812 3.151818 5.389060 4.671744 2.888379 12 H 2.156624 5.019458 4.305294 4.976328 4.666998 13 H 1.088466 5.820965 2.487566 4.304661 5.378745 14 H 4.065338 4.256410 5.915077 5.555076 3.969861 15 O 4.674174 3.259971 5.974846 4.861877 2.733399 16 S 5.316854 2.436586 6.065134 4.319278 1.842139 17 O 6.415370 2.585785 7.183396 5.296363 2.602695 18 H 4.433989 2.876893 5.928511 5.046153 3.018010 19 H 4.833152 1.754671 4.723463 2.409944 1.105323 11 12 13 14 15 11 C 0.000000 12 H 2.736912 0.000000 13 H 4.680554 2.483242 0.000000 14 H 1.108740 2.448652 4.754404 0.000000 15 O 1.432365 3.859130 5.604599 1.996108 0.000000 16 S 2.693087 5.088942 6.363068 3.570579 1.680463 17 O 3.372129 6.020041 7.466600 4.224142 2.570133 18 H 1.107068 3.390329 5.306263 1.803628 2.084447 19 H 3.955387 5.549652 5.902439 5.012479 3.631227 16 17 18 19 16 S 0.000000 17 O 1.464161 0.000000 18 H 2.950120 3.146936 0.000000 19 H 2.416722 3.118248 4.119508 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 2.992913 -0.936509 -0.172385 2 6 0 1.718993 -1.492008 -0.040868 3 6 0 0.604513 -0.664322 0.173501 4 6 0 0.782528 0.732633 0.229042 5 6 0 2.063404 1.282041 0.094198 6 6 0 3.168259 0.449654 -0.097280 7 1 0 -0.975554 -1.289665 1.469012 8 1 0 3.853360 -1.584982 -0.332638 9 1 0 1.592045 -2.571446 -0.096707 10 6 0 -0.739961 -1.254478 0.382443 11 6 0 -0.422529 1.616405 0.381408 12 1 0 2.199262 2.362249 0.135211 13 1 0 4.163550 0.879325 -0.194935 14 1 0 -0.229451 2.672632 0.104987 15 8 0 -1.418441 1.217115 -0.567485 16 16 0 -2.077872 -0.326001 -0.478602 17 8 0 -3.171572 -0.333252 0.494813 18 1 0 -0.847036 1.583605 1.403327 19 1 0 -0.798835 -2.307104 0.050400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255111 0.6888871 0.5675392 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 341.0976754177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000468 -0.000523 -0.000749 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789505181089E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.000013682 -0.000058130 -0.000023355 2 6 0.000089143 -0.000116775 0.000035110 3 6 0.000027813 0.000450781 0.000297598 4 6 -0.000139592 -0.000374596 -0.000140553 5 6 0.000099830 0.000023244 -0.000150030 6 6 -0.000033542 0.000051233 -0.000078539 7 1 0.000019009 -0.000016386 0.000247893 8 1 -0.000007772 0.000002067 0.000012027 9 1 0.000016391 -0.000027564 0.000039330 10 6 -0.000119707 0.000088525 -0.000290154 11 6 -0.000093093 0.000209019 0.000322779 12 1 0.000021862 -0.000003116 0.000042977 13 1 -0.000004843 -0.000000152 0.000030606 14 1 -0.000006971 0.000070256 -0.000020173 15 8 0.000131504 -0.000291751 -0.000334449 16 16 0.000378424 0.000106993 -0.000035998 17 8 -0.000405787 -0.000061845 0.000285480 18 1 0.000041545 -0.000009917 0.000025541 19 1 -0.000000530 -0.000041885 -0.000266089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450781 RMS 0.000166156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488353 RMS 0.000088109 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.68D-05 DEPred=-3.95D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3769D-01 Trust test= 1.19D+00 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01366 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07729 0.10150 0.11172 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19474 0.22000 0.22281 0.22854 0.23117 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33557 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36573 0.38992 0.40426 Eigenvalues --- 0.41664 0.44435 0.45408 0.45868 0.46142 Eigenvalues --- 0.90831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.99091568D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35689 -0.58741 0.23052 Iteration 1 RMS(Cart)= 0.01035701 RMS(Int)= 0.00007632 Iteration 2 RMS(Cart)= 0.00008461 RMS(Int)= 0.00003352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63788 R2 2.64415 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65443 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66328 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.80263 0.00000 -0.00004 0.00065 0.00060 2.80323 R8 2.64607 0.00013 0.00011 0.00026 0.00036 2.64643 R9 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R10 2.63902 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.10208 0.00024 0.00035 0.00068 0.00103 2.10311 R14 3.48114 -0.00016 -0.00036 -0.00058 -0.00096 3.48018 R15 2.08876 0.00011 -0.00010 0.00044 0.00034 2.08909 R16 2.09521 0.00007 0.00003 0.00027 0.00029 2.09551 R17 2.70678 0.00016 -0.00007 0.00023 0.00018 2.70696 R18 2.09205 0.00001 0.00023 -0.00012 0.00012 2.09217 R19 3.17561 -0.00006 -0.00050 -0.00043 -0.00093 3.17468 R20 2.76686 0.00049 0.00022 0.00056 0.00078 2.76764 A1 2.09846 -0.00003 -0.00008 -0.00011 -0.00018 2.09828 A2 2.09187 0.00001 0.00000 0.00005 0.00004 2.09191 A3 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09933 A5 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00011 -0.00032 2.08240 A8 2.10167 -0.00014 -0.00109 -0.00122 -0.00224 2.09943 A9 2.09830 0.00008 0.00127 0.00138 0.00257 2.10087 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07812 0.00003 0.00107 0.00055 0.00156 2.07968 A12 2.10919 0.00000 -0.00104 -0.00046 -0.00144 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.92005 -0.00003 -0.00121 -0.00021 -0.00138 1.91867 A20 1.97359 0.00001 0.00285 0.00146 0.00418 1.97777 A21 1.96591 -0.00003 -0.00070 -0.00105 -0.00171 1.96420 A22 1.89515 0.00006 -0.00096 0.00033 -0.00060 1.89455 A23 1.82557 0.00008 0.00005 0.00096 0.00099 1.82656 A24 1.87642 -0.00007 -0.00025 -0.00152 -0.00171 1.87472 A25 1.97739 0.00004 -0.00041 0.00030 -0.00008 1.97731 A26 1.90348 -0.00019 0.00031 -0.00121 -0.00095 1.90253 A27 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A28 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.91415 0.00010 0.00036 0.00038 0.00075 1.91489 A31 2.08723 0.00007 -0.00122 -0.00038 -0.00171 2.08551 A32 1.77476 -0.00003 0.00043 0.00047 0.00070 1.77545 A33 1.80213 0.00007 -0.00048 0.00047 0.00002 1.80215 A34 1.91010 0.00013 -0.00071 0.00119 0.00052 1.91062 D1 -0.00475 0.00000 0.00039 -0.00136 -0.00097 -0.00571 D2 -3.13747 -0.00002 -0.00150 0.00182 0.00032 -3.13715 D3 3.13535 0.00000 0.00070 -0.00222 -0.00152 3.13384 D4 0.00262 -0.00001 -0.00119 0.00097 -0.00023 0.00240 D5 -0.01316 0.00002 -0.00095 0.00063 -0.00032 -0.01348 D6 3.13592 -0.00001 -0.00093 -0.00085 -0.00178 3.13414 D7 3.12993 0.00002 -0.00126 0.00149 0.00023 3.13016 D8 -0.00418 -0.00002 -0.00123 0.00001 -0.00123 -0.00540 D9 0.02077 -0.00003 0.00110 0.00038 0.00149 0.02226 D10 -3.08715 -0.00011 0.00251 -0.00145 0.00106 -3.08609 D11 -3.12971 -0.00001 0.00300 -0.00281 0.00020 -3.12951 D12 0.04556 -0.00009 0.00441 -0.00464 -0.00023 0.04533 D13 -0.01908 0.00004 -0.00205 0.00132 -0.00074 -0.01982 D14 3.08232 0.00003 -0.00189 0.00138 -0.00052 3.08179 D15 3.08890 0.00011 -0.00351 0.00310 -0.00040 3.08850 D16 -0.09289 0.00011 -0.00335 0.00316 -0.00019 -0.09307 D17 1.72595 -0.00002 -0.00886 -0.00690 -0.01575 1.71021 D18 -2.43507 0.00004 -0.00900 -0.00561 -0.01464 -2.44971 D19 -0.30323 -0.00008 -0.00770 -0.00732 -0.01505 -0.31827 D20 -1.38166 -0.00009 -0.00741 -0.00872 -0.01613 -1.39779 D21 0.74050 -0.00004 -0.00755 -0.00743 -0.01502 0.72548 D22 2.87234 -0.00016 -0.00625 -0.00914 -0.01542 2.85692 D23 0.00139 -0.00002 0.00152 -0.00206 -0.00053 0.00085 D24 3.13932 0.00001 0.00021 0.00165 0.00186 3.14118 D25 -3.09929 -0.00001 0.00131 -0.00214 -0.00082 -3.10011 D26 0.03865 0.00002 0.00000 0.00156 0.00157 0.04022 D27 -2.83064 0.00004 0.00609 0.00000 0.00609 -2.82455 D28 -0.84406 -0.00001 0.00574 -0.00028 0.00548 -0.83858 D29 1.28454 0.00000 0.00646 -0.00057 0.00588 1.29042 D30 0.27042 0.00003 0.00627 0.00007 0.00634 0.27676 D31 2.25700 -0.00002 0.00592 -0.00021 0.00573 2.26273 D32 -1.89757 -0.00001 0.00664 -0.00050 0.00613 -1.89145 D33 0.01480 -0.00001 -0.00001 0.00108 0.00107 0.01587 D34 -3.13427 0.00003 -0.00003 0.00256 0.00253 -3.13175 D35 -3.12314 -0.00004 0.00129 -0.00262 -0.00132 -3.12446 D36 0.01097 -0.00001 0.00127 -0.00114 0.00014 0.01111 D37 -0.45818 0.00007 0.01473 0.00873 0.02346 -0.43472 D38 -2.43820 -0.00008 0.01551 0.00713 0.02265 -2.41555 D39 1.67795 0.00008 0.01441 0.00968 0.02406 1.70201 D40 -0.30207 -0.00008 0.01518 0.00808 0.02325 -0.27882 D41 -2.63934 0.00016 0.01387 0.01020 0.02407 -2.61527 D42 1.66382 0.00000 0.01465 0.00860 0.02326 1.68708 D43 1.08832 0.00005 0.00523 0.00358 0.00877 1.09709 D44 -3.09172 0.00002 0.00477 0.00350 0.00824 -3.08348 D45 -1.07058 0.00007 0.00471 0.00399 0.00869 -1.06189 D46 -0.42973 -0.00012 -0.01390 -0.00746 -0.02134 -0.45107 D47 1.46815 0.00000 -0.01448 -0.00633 -0.02084 1.44732 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.059243 0.001800 NO RMS Displacement 0.010352 0.001200 NO Predicted change in Energy=-7.147879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000998 -1.053592 -0.147393 2 6 0 1.709337 -1.555538 0.020569 3 6 0 0.628516 -0.679317 0.215472 4 6 0 0.858293 0.710968 0.212490 5 6 0 2.156770 1.206515 0.040439 6 6 0 3.227953 0.326971 -0.129696 7 1 0 -0.946967 -1.213163 1.556196 8 1 0 3.834960 -1.739496 -0.290781 9 1 0 1.542442 -2.630965 0.009596 10 6 0 -0.732656 -1.214003 0.464108 11 6 0 -0.310028 1.646163 0.343451 12 1 0 2.332966 2.281663 0.037949 13 1 0 4.237145 0.715263 -0.253975 14 1 0 -0.082184 2.680931 0.016355 15 8 0 -1.335482 1.242641 -0.571730 16 16 0 -2.056904 -0.264042 -0.393534 17 8 0 -3.117052 -0.181636 0.613574 18 1 0 -0.717970 1.675338 1.372269 19 1 0 -0.834484 -2.271943 0.159927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395905 0.000000 3 C 2.429078 1.404964 0.000000 4 C 2.798995 2.428613 1.409148 0.000000 5 C 2.419935 2.798130 2.433631 1.400432 0.000000 6 C 1.399205 2.423348 2.808706 2.424837 1.396416 7 H 4.302802 3.087284 2.136512 2.960876 4.217291 8 H 1.089274 2.156166 3.414902 3.888265 3.406613 9 H 2.154098 1.088355 2.164850 3.417271 3.886464 10 C 3.786798 2.505335 1.483408 2.509968 3.793044 11 C 4.300290 3.799076 2.510996 1.502236 2.523925 12 H 3.406543 3.887586 3.421121 2.161529 1.089492 13 H 2.160617 3.409065 3.897106 3.410902 2.157770 14 H 4.845564 4.599700 3.440350 2.191739 2.680932 15 O 4.925221 4.177505 2.858478 2.389629 3.545684 16 S 5.125070 4.003001 2.784748 3.133094 4.483962 17 O 6.226549 5.053048 3.799402 4.094017 5.483488 18 H 4.856660 4.261158 2.948831 2.181674 3.202763 19 H 4.036056 2.646447 2.163310 3.430162 4.589286 6 7 8 9 10 6 C 0.000000 7 H 4.758593 0.000000 8 H 2.159790 5.153172 0.000000 9 H 3.407306 3.255655 2.478020 0.000000 10 C 4.291110 1.112918 4.659304 2.718535 0.000000 11 C 3.805449 3.170519 5.389421 4.673000 2.893738 12 H 2.156368 5.027608 4.305086 4.975906 4.668975 13 H 1.088432 5.819842 2.487759 4.304432 5.379278 14 H 4.064415 4.275854 5.914265 5.554790 3.974180 15 O 4.675337 3.272612 5.975412 4.860577 2.733397 16 S 5.324342 2.436030 6.074668 4.326677 1.841632 17 O 6.408605 2.581057 7.181592 5.298575 2.602589 18 H 4.432189 2.903396 5.929249 5.050800 3.028739 19 H 4.831318 1.755914 4.721265 2.408583 1.105501 11 12 13 14 15 11 C 0.000000 12 H 2.735436 0.000000 13 H 4.679773 2.482887 0.000000 14 H 1.108895 2.448027 4.753266 0.000000 15 O 1.432460 3.861189 5.606538 1.996315 0.000000 16 S 2.691395 5.092912 6.371308 3.569368 1.679970 17 O 3.360536 6.008484 7.459309 4.214425 2.570506 18 H 1.107129 3.384708 5.302789 1.803869 2.085109 19 H 3.957308 5.548238 5.900520 5.011739 3.624724 16 17 18 19 16 S 0.000000 17 O 1.464572 0.000000 18 H 2.944826 3.127230 0.000000 19 H 2.415015 3.128146 4.130905 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 2.995914 -0.933399 -0.167208 2 6 0 1.721958 -1.490558 -0.044083 3 6 0 0.604920 -0.664886 0.166665 4 6 0 0.780797 0.732016 0.225247 5 6 0 2.061879 1.283216 0.097900 6 6 0 3.168996 0.452823 -0.088422 7 1 0 -0.971276 -1.313784 1.454771 8 1 0 3.858082 -1.580578 -0.323233 9 1 0 1.596972 -2.570136 -0.102461 10 6 0 -0.738588 -1.260747 0.367743 11 6 0 -0.424857 1.615929 0.372924 12 1 0 2.196398 2.363431 0.142990 13 1 0 4.164387 0.883968 -0.177837 14 1 0 -0.231668 2.671386 0.093036 15 8 0 -1.418265 1.212506 -0.576988 16 16 0 -2.083823 -0.326590 -0.474459 17 8 0 -3.163305 -0.326705 0.515334 18 1 0 -0.851025 1.586490 1.394320 19 1 0 -0.794265 -2.308116 0.018384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259794 0.6886177 0.5673992 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 341.0992494487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000171 -0.000288 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789612343213E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.000071094 -0.000107815 -0.000024502 2 6 0.000079604 -0.000069841 0.000142419 3 6 -0.000039319 0.000333618 0.000114453 4 6 -0.000106784 -0.000271939 -0.000124614 5 6 0.000119799 0.000001342 0.000023742 6 6 -0.000033139 0.000101481 -0.000018859 7 1 0.000053808 -0.000017854 0.000046724 8 1 -0.000003096 0.000003070 -0.000013105 9 1 -0.000003814 -0.000001494 0.000018878 10 6 -0.000040517 0.000076941 -0.000025663 11 6 -0.000004164 0.000156041 0.000228760 12 1 -0.000008307 0.000003385 -0.000029167 13 1 0.000002706 0.000001147 -0.000040154 14 1 -0.000008550 -0.000007128 0.000019986 15 8 0.000016751 -0.000221649 -0.000181264 16 16 0.000229170 0.000128649 -0.000087082 17 8 -0.000212890 -0.000051704 0.000159780 18 1 0.000029532 -0.000020753 -0.000026217 19 1 0.000000304 -0.000035497 -0.000184115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333618 RMS 0.000108079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261066 RMS 0.000058598 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-05 DEPred=-7.15D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 8.4853D-01 2.3469D-01 Trust test= 1.50D+00 RLast= 7.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01440 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11838 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19262 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33096 0.33468 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36573 0.38761 0.40390 Eigenvalues --- 0.41697 0.44167 0.45325 0.45857 0.46185 Eigenvalues --- 0.89771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.05796934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77411 -0.66291 -0.57897 0.46777 Iteration 1 RMS(Cart)= 0.00779594 RMS(Int)= 0.00004112 Iteration 2 RMS(Cart)= 0.00005044 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63788 -0.00007 -0.00010 -0.00020 -0.00031 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65500 0.00005 0.00038 0.00011 0.00049 2.65548 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66290 -0.00021 -0.00042 -0.00037 -0.00079 2.66212 R7 2.80323 -0.00008 0.00026 0.00004 0.00029 2.80352 R8 2.64643 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.10311 0.00004 0.00098 -0.00048 0.00050 2.10361 R14 3.48018 -0.00007 -0.00082 0.00006 -0.00077 3.47941 R15 2.08909 0.00008 0.00027 0.00028 0.00055 2.08964 R16 2.09551 -0.00001 0.00024 -0.00020 0.00004 2.09555 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 3.17468 -0.00009 -0.00069 -0.00039 -0.00108 3.17360 R20 2.76764 0.00026 0.00070 0.00007 0.00077 2.76841 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09191 0.00001 0.00003 0.00005 0.00008 2.09199 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09933 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00009 -0.00014 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09943 -0.00014 -0.00177 -0.00059 -0.00235 2.09708 A9 2.10087 0.00009 0.00191 0.00057 0.00250 2.10337 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07968 -0.00001 0.00103 -0.00008 0.00097 2.08065 A12 2.10775 0.00001 -0.00092 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00022 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00012 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09554 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 1.91867 -0.00002 -0.00075 -0.00021 -0.00097 1.91770 A20 1.97777 -0.00001 0.00275 0.00050 0.00325 1.98102 A21 1.96420 -0.00003 -0.00163 -0.00036 -0.00197 1.96224 A22 1.89455 0.00006 0.00004 0.00030 0.00035 1.89489 A23 1.82656 0.00005 0.00101 0.00037 0.00139 1.82795 A24 1.87472 -0.00005 -0.00156 -0.00060 -0.00215 1.87257 A25 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A26 1.90253 -0.00011 -0.00125 -0.00015 -0.00137 1.90116 A27 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A28 1.79415 0.00002 -0.00023 0.00059 0.00034 1.79449 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.91489 0.00006 0.00113 -0.00053 0.00059 1.91548 A31 2.08551 0.00006 -0.00117 -0.00023 -0.00137 2.08414 A32 1.77545 -0.00004 0.00040 0.00012 0.00054 1.77599 A33 1.80215 0.00001 0.00045 -0.00057 -0.00012 1.80202 A34 1.91062 0.00009 0.00101 0.00006 0.00107 1.91169 D1 -0.00571 0.00003 0.00007 0.00112 0.00119 -0.00452 D2 -3.13715 -0.00002 -0.00140 0.00098 -0.00041 -3.13757 D3 3.13384 0.00005 0.00019 0.00159 0.00179 3.13562 D4 0.00240 -0.00001 -0.00128 0.00146 0.00018 0.00258 D5 -0.01348 0.00003 0.00021 0.00095 0.00116 -0.01231 D6 3.13414 0.00002 -0.00140 0.00234 0.00094 3.13508 D7 3.13016 0.00001 0.00009 0.00047 0.00057 3.13073 D8 -0.00540 0.00001 -0.00152 0.00186 0.00034 -0.00506 D9 0.02226 -0.00006 -0.00020 -0.00274 -0.00294 0.01931 D10 -3.08609 -0.00011 -0.00274 -0.00154 -0.00426 -3.09036 D11 -3.12951 -0.00001 0.00127 -0.00260 -0.00134 -3.13085 D12 0.04533 -0.00005 -0.00127 -0.00140 -0.00266 0.04267 D13 -0.01982 0.00005 0.00005 0.00233 0.00238 -0.01744 D14 3.08179 0.00004 -0.00053 0.00313 0.00260 3.08439 D15 3.08850 0.00008 0.00250 0.00110 0.00361 3.09211 D16 -0.09307 0.00008 0.00191 0.00191 0.00383 -0.08924 D17 1.71021 -0.00002 -0.01030 -0.00460 -0.01489 1.69531 D18 -2.44971 0.00003 -0.00889 -0.00402 -0.01290 -2.46261 D19 -0.31827 -0.00006 -0.01009 -0.00471 -0.01480 -0.33307 D20 -1.39779 -0.00007 -0.01281 -0.00337 -0.01618 -1.41397 D21 0.72548 -0.00001 -0.01141 -0.00279 -0.01419 0.71129 D22 2.85692 -0.00010 -0.01260 -0.00348 -0.01609 2.84084 D23 0.00085 0.00001 0.00024 -0.00029 -0.00005 0.00080 D24 3.14118 -0.00003 0.00082 -0.00206 -0.00123 3.13994 D25 -3.10011 0.00001 0.00079 -0.00111 -0.00032 -3.10043 D26 0.04022 -0.00003 0.00138 -0.00288 -0.00150 0.03872 D27 -2.82455 0.00000 0.00335 -0.00160 0.00175 -2.82281 D28 -0.83858 -0.00002 0.00226 -0.00082 0.00144 -0.83715 D29 1.29042 -0.00002 0.00299 -0.00173 0.00126 1.29169 D30 0.27676 0.00000 0.00277 -0.00078 0.00199 0.27875 D31 2.26273 -0.00003 0.00169 -0.00001 0.00168 2.26441 D32 -1.89145 -0.00002 0.00241 -0.00091 0.00151 -1.88994 D33 0.01587 -0.00004 -0.00036 -0.00136 -0.00172 0.01415 D34 -3.13175 -0.00004 0.00124 -0.00274 -0.00150 -3.13325 D35 -3.12446 0.00000 -0.00095 0.00041 -0.00054 -3.12500 D36 0.01111 0.00000 0.00066 -0.00098 -0.00032 0.01079 D37 -0.43472 0.00002 0.01594 0.00253 0.01846 -0.41625 D38 -2.41555 -0.00007 0.01456 0.00261 0.01717 -2.39838 D39 1.70201 0.00003 0.01684 0.00282 0.01966 1.72167 D40 -0.27882 -0.00006 0.01547 0.00289 0.01837 -0.26046 D41 -2.61527 0.00010 0.01727 0.00310 0.02038 -2.59490 D42 1.68708 0.00001 0.01590 0.00317 0.01908 1.70616 D43 1.09709 0.00002 0.00608 0.00100 0.00709 1.10418 D44 -3.08348 0.00001 0.00533 0.00154 0.00688 -3.07660 D45 -1.06189 0.00004 0.00586 0.00167 0.00753 -1.05436 D46 -0.45107 -0.00003 -0.01420 -0.00171 -0.01592 -0.46699 D47 1.44732 -0.00001 -0.01318 -0.00227 -0.01545 1.43187 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.040224 0.001800 NO RMS Displacement 0.007793 0.001200 NO Predicted change in Energy=-4.112362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001182 -1.053393 -0.142937 2 6 0 1.709611 -1.555181 0.024847 3 6 0 0.627738 -0.678818 0.215076 4 6 0 0.857282 0.711080 0.211107 5 6 0 2.156088 1.206689 0.039891 6 6 0 3.227601 0.327418 -0.128342 7 1 0 -0.945379 -1.230690 1.550678 8 1 0 3.835422 -1.739348 -0.284311 9 1 0 1.543071 -2.630700 0.015920 10 6 0 -0.733326 -1.216828 0.457965 11 6 0 -0.310378 1.647410 0.340300 12 1 0 2.331888 2.281896 0.035497 13 1 0 4.236632 0.715883 -0.253345 14 1 0 -0.082133 2.681351 0.010802 15 8 0 -1.335256 1.241214 -0.574652 16 16 0 -2.062046 -0.260859 -0.385090 17 8 0 -3.110496 -0.172518 0.634279 18 1 0 -0.718289 1.678903 1.368960 19 1 0 -0.833558 -2.270754 0.138641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395743 0.000000 3 C 2.429345 1.405222 0.000000 4 C 2.799111 2.428394 1.408731 0.000000 5 C 2.419831 2.797766 2.433450 1.400657 0.000000 6 C 1.399328 2.423209 2.808867 2.425043 1.396266 7 H 4.298268 3.079354 2.136140 2.968924 4.224026 8 H 1.089255 2.156054 3.415164 3.888361 3.406523 9 H 2.153885 1.088373 2.165027 3.417002 3.886119 10 C 3.786073 2.504000 1.483559 2.511534 3.794330 11 C 4.300498 3.799533 2.511390 1.502276 2.523477 12 H 3.406456 3.887223 3.420848 2.161657 1.089493 13 H 2.160756 3.408953 3.897272 3.411121 2.157670 14 H 4.845491 4.599864 3.440404 2.191937 2.680505 15 O 4.925068 4.177372 2.857191 2.388657 3.545185 16 S 5.130597 4.008579 2.787440 3.134101 4.486308 17 O 6.223553 5.051395 3.795585 4.086940 5.476533 18 H 4.856515 4.261530 2.949930 2.181680 3.201790 19 H 4.033173 2.644371 2.162288 3.428634 4.586976 6 7 8 9 10 6 C 0.000000 7 H 4.760312 0.000000 8 H 2.159929 5.146064 0.000000 9 H 3.407186 3.241588 2.477805 0.000000 10 C 4.291550 1.113185 4.658054 2.715957 0.000000 11 C 3.805168 3.186174 5.389613 4.673620 2.897687 12 H 2.156183 5.037312 4.305031 4.975561 4.670662 13 H 1.088427 5.822103 2.487989 4.304346 5.379760 14 H 4.063828 4.291909 5.914128 5.555106 3.977412 15 O 4.674814 3.283192 5.975279 4.860583 2.733238 16 S 5.328448 2.436128 6.080807 4.332877 1.841226 17 O 6.403359 2.578226 7.179453 5.299124 2.602423 18 H 4.431532 2.924094 5.929083 5.051450 3.035687 19 H 4.828539 1.757295 4.718120 2.406863 1.105791 11 12 13 14 15 11 C 0.000000 12 H 2.734419 0.000000 13 H 4.679258 2.482715 0.000000 14 H 1.108918 2.446972 4.752322 0.000000 15 O 1.432657 3.860472 5.605814 1.996764 0.000000 16 S 2.689985 5.094031 6.375321 3.568387 1.679399 17 O 3.352495 6.000186 7.453685 4.207645 2.571309 18 H 1.107035 3.383091 5.301936 1.803938 2.085629 19 H 3.958080 5.545927 5.897498 5.010422 3.618620 16 17 18 19 16 S 0.000000 17 O 1.464980 0.000000 18 H 2.940247 3.112903 0.000000 19 H 2.413122 3.135714 4.138449 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 2.997748 -0.931245 -0.163213 2 6 0 1.724244 -1.489677 -0.043048 3 6 0 0.605161 -0.665160 0.163045 4 6 0 0.779427 0.731443 0.223492 5 6 0 2.060467 1.284138 0.099777 6 6 0 3.168913 0.455353 -0.084677 7 1 0 -0.968998 -1.335665 1.441927 8 1 0 3.860987 -1.577436 -0.317265 9 1 0 1.600688 -2.569429 -0.101585 10 6 0 -0.737707 -1.265740 0.355283 11 6 0 -0.426622 1.615165 0.369483 12 1 0 2.193530 2.364521 0.145180 13 1 0 4.163858 0.887810 -0.172638 14 1 0 -0.233579 2.670627 0.089422 15 8 0 -1.417670 1.209933 -0.582419 16 16 0 -2.087653 -0.326091 -0.472254 17 8 0 -3.157257 -0.323256 0.528798 18 1 0 -0.854213 1.585717 1.390181 19 1 0 -0.790195 -2.307768 -0.011046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257712 0.6885833 0.5673930 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 341.1083317641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000107 -0.000221 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668579929E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.000060526 -0.000077826 -0.000011768 2 6 0.000099683 -0.000044696 -0.000001207 3 6 -0.000051035 0.000113435 0.000030640 4 6 -0.000022513 -0.000049988 -0.000026495 5 6 0.000095734 -0.000008480 -0.000046415 6 6 -0.000024341 0.000082179 0.000030496 7 1 0.000019160 -0.000011619 -0.000080251 8 1 0.000011269 0.000008294 0.000009788 9 1 -0.000005787 0.000003494 0.000035250 10 6 -0.000009338 -0.000024078 0.000119489 11 6 0.000046932 0.000067357 0.000046843 12 1 -0.000014370 0.000005861 0.000003982 13 1 0.000006035 -0.000009167 -0.000028228 14 1 -0.000016428 -0.000046483 0.000030039 15 8 -0.000074194 -0.000061736 -0.000030662 16 16 0.000016552 0.000094750 -0.000024436 17 8 -0.000002215 -0.000014211 -0.000007288 18 1 -0.000004713 -0.000009321 -0.000005086 19 1 -0.000009905 -0.000017765 -0.000044692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119489 RMS 0.000046150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082280 RMS 0.000022992 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.62D-06 DEPred=-4.11D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 8.4853D-01 1.9601D-01 Trust test= 1.37D+00 RLast= 6.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01019 0.01397 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11209 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16029 Eigenvalues --- 0.19198 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24542 0.31279 0.32626 0.32898 Eigenvalues --- 0.32982 0.33112 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36617 0.38412 0.40342 Eigenvalues --- 0.41690 0.43964 0.45302 0.45834 0.46165 Eigenvalues --- 0.89677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.83937656D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52558 -0.66991 -0.03314 0.39569 -0.21822 Iteration 1 RMS(Cart)= 0.00231643 RMS(Int)= 0.00001571 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00011 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65548 0.00007 0.00018 0.00013 0.00032 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66212 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10327 R14 3.47941 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.08964 0.00003 0.00028 -0.00004 0.00024 2.08988 R16 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 3.17360 -0.00006 -0.00023 -0.00015 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09199 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09293 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00002 2.08227 A8 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A9 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00017 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09554 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.91770 0.00001 0.00011 0.00009 0.00018 1.91789 A20 1.98102 -0.00002 0.00005 0.00015 0.00025 1.98127 A21 1.96224 0.00000 -0.00042 0.00001 -0.00043 1.96180 A22 1.89489 0.00001 0.00054 -0.00021 0.00032 1.89521 A23 1.82795 0.00001 0.00050 -0.00013 0.00039 1.82834 A24 1.87257 0.00000 -0.00072 0.00006 -0.00069 1.87188 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.90116 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A28 1.79449 -0.00001 0.00035 -0.00022 0.00012 1.79462 A29 1.90225 0.00000 0.00011 -0.00009 0.00002 1.90227 A30 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08403 A32 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 D1 -0.00452 0.00000 0.00039 -0.00007 0.00032 -0.00420 D2 -3.13757 0.00001 0.00079 -0.00034 0.00045 -3.13712 D3 3.13562 0.00000 0.00051 -0.00019 0.00032 3.13594 D4 0.00258 0.00000 0.00091 -0.00047 0.00045 0.00303 D5 -0.01231 0.00001 0.00093 0.00021 0.00114 -0.01117 D6 3.13508 0.00001 0.00114 0.00001 0.00115 3.13623 D7 3.13073 0.00001 0.00081 0.00034 0.00115 3.13187 D8 -0.00506 0.00001 0.00102 0.00014 0.00115 -0.00391 D9 0.01931 -0.00002 -0.00187 -0.00024 -0.00211 0.01721 D10 -3.09036 -0.00003 -0.00251 -0.00050 -0.00301 -3.09336 D11 -3.13085 -0.00002 -0.00227 0.00004 -0.00223 -3.13308 D12 0.04267 -0.00003 -0.00291 -0.00022 -0.00314 0.03953 D13 -0.01744 0.00002 0.00205 0.00040 0.00244 -0.01500 D14 3.08439 0.00003 0.00226 0.00075 0.00302 3.08741 D15 3.09211 0.00003 0.00268 0.00066 0.00333 3.09544 D16 -0.08924 0.00003 0.00289 0.00101 0.00390 -0.08534 D17 1.69531 -0.00001 -0.00237 -0.00070 -0.00307 1.69224 D18 -2.46261 -0.00001 -0.00156 -0.00080 -0.00235 -2.46496 D19 -0.33307 -0.00003 -0.00281 -0.00061 -0.00341 -0.33648 D20 -1.41397 -0.00002 -0.00301 -0.00096 -0.00398 -1.41794 D21 0.71129 -0.00001 -0.00221 -0.00106 -0.00325 0.70804 D22 2.84084 -0.00003 -0.00346 -0.00087 -0.00431 2.83653 D23 0.00080 -0.00001 -0.00075 -0.00025 -0.00101 -0.00021 D24 3.13994 -0.00001 -0.00084 0.00015 -0.00069 3.13925 D25 -3.10043 -0.00001 -0.00097 -0.00061 -0.00159 -3.10202 D26 0.03872 -0.00001 -0.00106 -0.00021 -0.00127 0.03745 D27 -2.82281 -0.00001 -0.00213 -0.00040 -0.00254 -2.82534 D28 -0.83715 -0.00002 -0.00190 -0.00052 -0.00243 -0.83958 D29 1.29169 -0.00002 -0.00246 -0.00026 -0.00272 1.28897 D30 0.27875 -0.00001 -0.00192 -0.00005 -0.00196 0.27679 D31 2.26441 -0.00001 -0.00169 -0.00016 -0.00185 2.26256 D32 -1.88994 -0.00001 -0.00224 0.00010 -0.00214 -1.89208 D33 0.01415 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D34 -3.13325 -0.00001 -0.00095 0.00015 -0.00080 -3.13405 D35 -3.12500 -0.00001 -0.00065 -0.00046 -0.00111 -3.12611 D36 0.01079 -0.00001 -0.00086 -0.00026 -0.00112 0.00967 D37 -0.41625 0.00000 0.00077 0.00038 0.00116 -0.41510 D38 -2.39838 -0.00002 0.00008 0.00053 0.00060 -2.39778 D39 1.72167 0.00000 0.00134 0.00045 0.00180 1.72347 D40 -0.26046 -0.00001 0.00065 0.00059 0.00124 -0.25921 D41 -2.59490 0.00001 0.00182 0.00023 0.00205 -2.59284 D42 1.70616 0.00000 0.00113 0.00038 0.00150 1.70766 D43 1.10418 0.00000 0.00047 -0.00022 0.00027 1.10446 D44 -3.07660 0.00000 0.00072 -0.00023 0.00050 -3.07610 D45 -1.05436 0.00000 0.00098 -0.00040 0.00058 -1.05378 D46 -0.46699 0.00002 -0.00011 0.00024 0.00011 -0.46688 D47 1.43187 0.00001 0.00014 0.00020 0.00035 1.43222 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010631 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-5.451261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001300 -1.053505 -0.141631 2 6 0 1.709972 -1.555161 0.027618 3 6 0 0.627776 -0.678499 0.215866 4 6 0 0.857364 0.711277 0.210938 5 6 0 2.156075 1.206844 0.037821 6 6 0 3.227460 0.327498 -0.130141 7 1 0 -0.946450 -1.233861 1.548834 8 1 0 3.835734 -1.739486 -0.281740 9 1 0 1.543606 -2.630722 0.021545 10 6 0 -0.733603 -1.216983 0.456506 11 6 0 -0.310135 1.647628 0.341924 12 1 0 2.331628 2.282091 0.032070 13 1 0 4.236290 0.715794 -0.257376 14 1 0 -0.082093 2.682010 0.014123 15 8 0 -1.335203 1.242616 -0.573524 16 16 0 -2.061978 -0.259449 -0.385592 17 8 0 -3.110798 -0.172660 0.633596 18 1 0 -0.717827 1.677361 1.370684 19 1 0 -0.833467 -2.270034 0.133766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395648 0.000000 3 C 2.429414 1.405390 0.000000 4 C 2.799147 2.428433 1.408621 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399446 2.423234 2.808934 2.425073 1.396183 7 H 4.298247 3.077971 2.136215 2.971072 4.226803 8 H 1.089257 2.156048 3.415304 3.888401 3.406499 9 H 2.153860 1.088369 2.165106 3.416981 3.886168 10 C 3.786026 2.503870 1.483653 2.511905 3.794796 11 C 4.300645 3.799669 2.511262 1.502320 2.523680 12 H 3.406586 3.887284 3.420816 2.161690 1.089498 13 H 2.160790 3.408921 3.897356 3.411228 2.157676 14 H 4.846199 4.600576 3.440587 2.192055 2.680685 15 O 4.925846 4.178758 2.857815 2.388525 3.544579 16 S 5.130967 4.009641 2.787854 3.133802 4.485673 17 O 6.223713 5.051568 3.795695 4.087333 5.477036 18 H 4.855577 4.259957 2.948615 2.181641 3.202690 19 H 4.032521 2.644124 2.162165 3.428277 4.586421 6 7 8 9 10 6 C 0.000000 7 H 4.762177 0.000000 8 H 2.159955 5.145477 0.000000 9 H 3.407263 3.237933 2.477929 0.000000 10 C 4.291806 1.113000 4.657988 2.715425 0.000000 11 C 3.805282 3.188183 5.389780 4.673680 2.898008 12 H 2.156214 5.040663 4.305101 4.975623 4.671114 13 H 1.088439 5.824460 2.487859 4.304360 5.380064 14 H 4.064195 4.293774 5.914942 5.555905 3.977727 15 O 4.674604 3.284581 5.976341 4.862551 2.733589 16 S 5.328031 2.436367 6.081472 4.334621 1.841353 17 O 6.403668 2.578412 7.179630 5.299071 2.602504 18 H 4.431692 2.925615 5.927923 5.049142 3.035325 19 H 4.827831 1.757508 4.717580 2.406900 1.105916 11 12 13 14 15 11 C 0.000000 12 H 2.734495 0.000000 13 H 4.679472 2.482902 0.000000 14 H 1.108784 2.446693 4.752699 0.000000 15 O 1.432775 3.859132 5.605267 1.996864 0.000000 16 S 2.689828 5.092900 6.374615 3.568178 1.679202 17 O 3.352944 6.000636 7.454051 4.207842 2.571552 18 H 1.106998 3.384784 5.302685 1.803812 2.085690 19 H 3.957940 5.545269 5.896660 5.010152 3.618109 16 17 18 19 16 S 0.000000 17 O 1.465025 0.000000 18 H 2.939810 3.113228 0.000000 19 H 2.412763 3.136087 4.138269 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 2.998023 -0.931131 -0.162459 2 6 0 1.724843 -1.489790 -0.041033 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779369 0.731319 0.223620 5 6 0 2.060238 1.284360 0.098212 6 6 0 3.168710 0.455783 -0.086393 7 1 0 -0.969600 -1.340020 1.439323 8 1 0 3.861555 -1.577158 -0.315568 9 1 0 1.601620 -2.569701 -0.097207 10 6 0 -0.737691 -1.266529 0.353235 11 6 0 -0.426721 1.614687 0.371850 12 1 0 2.192868 2.364838 0.142746 13 1 0 4.163415 0.888397 -0.176430 14 1 0 -0.234145 2.670671 0.093974 15 8 0 -1.417949 1.210892 -0.580653 16 16 0 -2.087584 -0.325231 -0.472797 17 8 0 -3.157459 -0.324619 0.528036 18 1 0 -0.853985 1.582935 1.392576 19 1 0 -0.789594 -2.307361 -0.016934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254781 0.6885694 0.5673298 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 341.1008966471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000246 0.000004 -0.000043 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677472171E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.000039660 -0.000026299 0.000002262 2 6 0.000040108 0.000012349 -0.000005158 3 6 -0.000027127 0.000017942 -0.000010112 4 6 -0.000015074 -0.000016293 0.000006343 5 6 0.000031076 -0.000025259 0.000001601 6 6 -0.000025679 0.000040542 0.000013896 7 1 -0.000008292 -0.000004457 -0.000028037 8 1 0.000006374 0.000005161 0.000005561 9 1 -0.000007552 0.000003717 0.000002874 10 6 0.000045078 -0.000005613 0.000041354 11 6 0.000042595 -0.000010364 -0.000035313 12 1 -0.000009975 -0.000000369 -0.000005284 13 1 -0.000000253 -0.000007009 -0.000008865 14 1 -0.000001597 -0.000006264 0.000008451 15 8 -0.000031695 -0.000007878 0.000020078 16 16 -0.000032609 0.000024321 0.000011166 17 8 0.000043843 0.000000244 -0.000032517 18 1 -0.000007411 -0.000005781 0.000009310 19 1 -0.000002151 0.000011309 0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045078 RMS 0.000020841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053995 RMS 0.000010978 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.89D-07 DEPred=-5.45D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11209 0.11481 0.11816 Eigenvalues --- 0.14780 0.15939 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23052 Eigenvalues --- 0.23703 0.24583 0.31380 0.32523 0.32693 Eigenvalues --- 0.32968 0.33074 0.33641 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36627 0.38087 0.40373 Eigenvalues --- 0.41700 0.43768 0.45232 0.45796 0.46245 Eigenvalues --- 0.90299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.26873662D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22993 -0.25583 -0.04077 0.08533 -0.01866 Iteration 1 RMS(Cart)= 0.00052533 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00010 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00003 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00004 -0.00001 2.64710 R9 2.83897 -0.00003 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.10327 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R16 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70757 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09293 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00007 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A22 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A23 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82832 A24 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A28 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A31 2.08403 -0.00001 0.00005 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00429 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13584 D4 0.00303 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00029 -0.01089 D6 3.13623 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13187 0.00000 0.00016 0.00014 0.00030 3.13217 D8 -0.00391 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00040 0.00013 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00039 0.00010 -0.00029 -3.09365 D11 -3.13308 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D13 -0.01500 0.00000 0.00040 0.00004 0.00044 -0.01455 D14 3.08741 0.00000 0.00055 0.00005 0.00060 3.08801 D15 3.09544 0.00000 0.00040 0.00007 0.00046 3.09590 D16 -0.08534 0.00000 0.00054 0.00008 0.00062 -0.08472 D17 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D18 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46488 D19 -0.33648 -0.00001 0.00008 -0.00019 -0.00011 -0.33658 D20 -1.41794 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D21 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D22 2.83653 0.00000 0.00009 -0.00021 -0.00013 2.83640 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00041 -3.10242 D26 0.03745 -0.00001 -0.00036 -0.00010 -0.00047 0.03698 D27 -2.82534 -0.00001 -0.00062 -0.00011 -0.00073 -2.82607 D28 -0.83958 0.00000 -0.00055 0.00001 -0.00054 -0.84011 D29 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D30 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D31 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D32 -1.89208 0.00000 -0.00046 -0.00008 -0.00054 -1.89262 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12617 D36 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D37 -0.41510 0.00000 -0.00080 0.00001 -0.00079 -0.41588 D38 -2.39778 0.00000 -0.00077 0.00005 -0.00072 -2.39849 D39 1.72347 0.00000 -0.00076 0.00018 -0.00058 1.72289 D40 -0.25921 0.00001 -0.00073 0.00021 -0.00051 -0.25972 D41 -2.59284 0.00000 -0.00076 0.00011 -0.00065 -2.59349 D42 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 D43 1.10446 -0.00001 -0.00036 -0.00013 -0.00049 1.10397 D44 -3.07610 0.00000 -0.00029 -0.00003 -0.00031 -3.07641 D45 -1.05378 0.00000 -0.00032 -0.00002 -0.00035 -1.05412 D46 -0.46688 0.00002 0.00093 0.00010 0.00103 -0.46584 D47 1.43222 0.00000 0.00089 0.00006 0.00094 1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002085 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-3.950328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001288 -1.053529 -0.141463 2 6 0 1.710029 -1.555155 0.027986 3 6 0 0.627814 -0.678453 0.215981 4 6 0 0.857417 0.711266 0.210914 5 6 0 2.156068 1.206837 0.037386 6 6 0 3.227399 0.327509 -0.130547 7 1 0 -0.946809 -1.233676 1.548653 8 1 0 3.835802 -1.739476 -0.281281 9 1 0 1.543629 -2.630709 0.022370 10 6 0 -0.733575 -1.216842 0.456469 11 6 0 -0.310005 1.647566 0.342402 12 1 0 2.331488 2.282099 0.031253 13 1 0 4.236187 0.715734 -0.258310 14 1 0 -0.082009 2.682116 0.015194 15 8 0 -1.335276 1.243051 -0.573048 16 16 0 -2.061693 -0.259272 -0.386138 17 8 0 -3.111049 -0.173136 0.632492 18 1 0 -0.717600 1.676703 1.371240 19 1 0 -0.833454 -2.269876 0.133735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433469 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.298420 3.078078 2.136287 2.971124 4.227041 8 H 1.089259 2.156045 3.415293 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503848 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160768 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 O 4.926087 4.179125 2.858053 2.388576 3.544492 16 S 5.130740 4.009576 2.787778 3.133628 4.485349 17 O 6.223726 5.051555 3.795777 4.087618 5.477317 18 H 4.855159 4.259416 2.948138 2.181537 3.202797 19 H 4.032429 2.644110 2.162104 3.428150 4.586290 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407274 3.237826 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187807 5.389689 4.673543 2.897801 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487749 4.304339 5.379991 14 H 4.064185 4.293345 5.915033 5.555975 3.977579 15 O 4.674616 3.284311 5.976675 4.862986 2.733683 16 S 5.327677 2.436359 6.081319 4.334620 1.841419 17 O 6.403812 2.578378 7.179634 5.298862 2.602439 18 H 4.431558 2.924777 5.927442 5.048406 3.034742 19 H 4.827710 1.757428 4.717575 2.406891 1.105900 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 1.432782 3.858751 5.605206 1.996902 0.000000 16 S 2.689835 5.092428 6.374188 3.568191 1.679164 17 O 3.353350 6.000906 7.454227 4.208160 2.571436 18 H 1.107018 3.385115 5.302726 1.803800 2.085625 19 H 3.957763 5.545073 5.896510 5.010085 3.618291 16 17 18 19 16 S 0.000000 17 O 1.464984 0.000000 18 H 2.939892 3.113880 0.000000 19 H 2.412751 3.135685 4.137672 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223674 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439327 8 1 0 3.861563 -1.577177 -0.315305 9 1 0 1.601598 -2.569751 -0.096418 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372512 12 1 0 2.192703 2.364848 0.141919 13 1 0 4.163276 0.888363 -0.177552 14 1 0 -0.234130 2.670691 0.095235 15 8 0 -1.418138 1.211263 -0.579904 16 16 0 -2.087368 -0.325065 -0.473043 17 8 0 -3.157665 -0.325122 0.527278 18 1 0 -0.853680 1.582198 1.393324 19 1 0 -0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255110 0.6885921 0.5673349 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 341.1030677222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -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) = -0.789677984400E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 -0.000007431 -0.000021107 -0.000001959 2 6 0.000023595 -0.000008778 0.000000217 3 6 -0.000016990 0.000002851 0.000000383 4 6 -0.000018751 -0.000005425 0.000004827 5 6 0.000024133 0.000006532 -0.000000356 6 6 0.000003788 0.000021531 0.000001102 7 1 -0.000005471 -0.000000031 -0.000000581 8 1 0.000003551 0.000000960 0.000001845 9 1 -0.000003225 -0.000002027 -0.000003383 10 6 0.000012801 -0.000008880 0.000002944 11 6 0.000005819 0.000000874 -0.000015199 12 1 -0.000001802 0.000003293 -0.000002078 13 1 0.000002191 -0.000002502 -0.000000716 14 1 -0.000002128 0.000001358 0.000000000 15 8 -0.000008160 0.000003008 0.000004961 16 16 -0.000015978 0.000008318 0.000009808 17 8 0.000011735 0.000000086 -0.000012739 18 1 -0.000004806 0.000001440 0.000008823 19 1 -0.000002870 -0.000001502 0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024133 RMS 0.000008895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025729 RMS 0.000005153 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 1 2 3 4 5 6 7 DE= -5.12D-08 DEPred=-3.95D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.16D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04139 0.06426 0.06521 0.06806 Eigenvalues --- 0.07363 0.09948 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15445 0.16000 0.16002 0.16009 Eigenvalues --- 0.18817 0.21998 0.22241 0.22756 0.22861 Eigenvalues --- 0.23784 0.24545 0.31499 0.31847 0.32696 Eigenvalues --- 0.32956 0.33245 0.34037 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36294 0.37994 0.40573 Eigenvalues --- 0.41686 0.43135 0.44995 0.45804 0.50683 Eigenvalues --- 0.88085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.55633842D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01709 0.02621 -0.06727 0.03077 -0.00681 Iteration 1 RMS(Cart)= 0.00007768 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 -0.00001 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R16 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R17 2.70757 0.00000 0.00000 0.00000 0.00000 2.70757 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.91812 0.00000 0.00003 0.00003 0.00006 1.91817 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A22 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A23 1.82832 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A30 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 -0.00429 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13584 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00292 D5 -0.01089 0.00000 0.00002 0.00001 0.00004 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13670 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00002 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00003 0.00002 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00011 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01455 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00008 0.00001 0.00009 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D17 1.69225 0.00000 0.00012 -0.00011 0.00001 1.69226 D18 -2.46488 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D19 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D20 -1.41795 0.00000 0.00011 -0.00009 0.00002 -1.41793 D21 0.70810 0.00000 0.00010 -0.00012 -0.00003 0.70807 D22 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D28 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84014 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28823 D30 0.27622 0.00000 -0.00010 0.00007 -0.00003 0.27618 D31 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D32 -1.89262 0.00000 -0.00010 0.00008 -0.00001 -1.89263 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00004 -3.13430 D35 -3.12617 0.00000 -0.00004 0.00010 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D37 -0.41588 0.00000 -0.00025 0.00013 -0.00012 -0.41600 D38 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39861 D39 1.72289 0.00000 -0.00024 0.00014 -0.00010 1.72279 D40 -0.25972 0.00000 -0.00024 0.00014 -0.00009 -0.25982 D41 -2.59349 0.00000 -0.00025 0.00010 -0.00015 -2.59364 D42 1.70708 0.00000 -0.00024 0.00010 -0.00015 1.70693 D43 1.10397 0.00000 -0.00011 -0.00007 -0.00017 1.10379 D44 -3.07641 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D45 -1.05412 0.00000 -0.00010 -0.00005 -0.00016 -1.05428 D46 -0.46584 0.00000 0.00026 -0.00004 0.00021 -0.46563 D47 1.43316 0.00000 0.00026 -0.00004 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-5.648026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8735 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2045 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8265 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7548 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9168 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 109.741 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4089 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.24 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5332 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2431 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2427 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1188 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.922 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.135 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8129 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8261 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6131 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.439 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1161 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.4235 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.7142 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.881 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -148.5962 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 97.8086 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.2526 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.2654 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -60.3969 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6908 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 82.114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001288 -1.053529 -0.141463 2 6 0 1.710029 -1.555155 0.027986 3 6 0 0.627814 -0.678453 0.215981 4 6 0 0.857417 0.711266 0.210914 5 6 0 2.156068 1.206837 0.037386 6 6 0 3.227399 0.327509 -0.130547 7 1 0 -0.946809 -1.233676 1.548653 8 1 0 3.835802 -1.739476 -0.281281 9 1 0 1.543629 -2.630709 0.022370 10 6 0 -0.733575 -1.216842 0.456469 11 6 0 -0.310005 1.647566 0.342402 12 1 0 2.331488 2.282099 0.031253 13 1 0 4.236187 0.715734 -0.258310 14 1 0 -0.082009 2.682116 0.015194 15 8 0 -1.335276 1.243051 -0.573048 16 16 0 -2.061693 -0.259272 -0.386138 17 8 0 -3.111049 -0.173136 0.632492 18 1 0 -0.717600 1.676703 1.371240 19 1 0 -0.833454 -2.269876 0.133735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433469 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.298420 3.078078 2.136287 2.971124 4.227041 8 H 1.089259 2.156045 3.415293 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503848 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160768 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 O 4.926087 4.179125 2.858053 2.388576 3.544492 16 S 5.130740 4.009576 2.787778 3.133628 4.485349 17 O 6.223726 5.051555 3.795777 4.087618 5.477317 18 H 4.855159 4.259416 2.948138 2.181537 3.202797 19 H 4.032429 2.644110 2.162104 3.428150 4.586290 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407274 3.237826 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187807 5.389689 4.673543 2.897801 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487749 4.304339 5.379991 14 H 4.064185 4.293345 5.915033 5.555975 3.977579 15 O 4.674616 3.284311 5.976675 4.862986 2.733683 16 S 5.327677 2.436359 6.081319 4.334620 1.841419 17 O 6.403812 2.578378 7.179634 5.298862 2.602439 18 H 4.431558 2.924777 5.927442 5.048406 3.034742 19 H 4.827710 1.757428 4.717575 2.406891 1.105900 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 1.432782 3.858751 5.605206 1.996902 0.000000 16 S 2.689835 5.092428 6.374188 3.568191 1.679164 17 O 3.353350 6.000906 7.454227 4.208160 2.571436 18 H 1.107018 3.385115 5.302726 1.803800 2.085625 19 H 3.957763 5.545073 5.896510 5.010085 3.618291 16 17 18 19 16 S 0.000000 17 O 1.464984 0.000000 18 H 2.939892 3.113880 0.000000 19 H 2.412751 3.135685 4.137672 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223674 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439327 8 1 0 3.861563 -1.577177 -0.315305 9 1 0 1.601598 -2.569751 -0.096418 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372512 12 1 0 2.192703 2.364848 0.141919 13 1 0 4.163276 0.888363 -0.177552 14 1 0 -0.234130 2.670691 0.095235 15 8 0 -1.418138 1.211263 -0.579904 16 16 0 -2.087368 -0.325065 -0.473043 17 8 0 -3.157665 -0.325122 0.527278 18 1 0 -0.853680 1.582198 1.393324 19 1 0 -0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255110 0.6885921 0.5673349 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 O -0.558790 16 S 1.220339 17 O -0.703598 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 S 1.220339 17 O -0.703598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030677222D+02 E-N=-6.104235440581D+02 KE=-3.436857236376D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|IA2514|19-Jan-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,3.0012883666,-1.0535288058,-0.1414627334|C,1.7100 294053,-1.555155279,0.0279861662|C,0.6278135618,-0.6784529068,0.215980 6377|C,0.85741738,0.7112664816,0.2109142017|C,2.1560676575,1.206836677 7,0.0373858682|C,3.2273993129,0.3275091678,-0.1305471165|H,-0.94680872 81,-1.2336763482,1.5486527875|H,3.835801995,-1.7394759657,-0.281281243 9|H,1.5436287728,-2.6307085138,0.0223695688|C,-0.7335751473,-1.2168417 865,0.4564692005|C,-0.3100045647,1.6475655023,0.3424023507|H,2.3314876 139,2.2820994397,0.0312529571|H,4.2361873203,0.715734222,-0.2583097306 |H,-0.0820088113,2.6821162351,0.0151936882|O,-1.3352762763,1.243051079 2,-0.5730481136|S,-2.0616929953,-0.2592724292,-0.3861383832|O,-3.11104 92257,-0.173136234,0.6324924327|H,-0.7175999773,1.6767028214,1.3712398 482|H,-0.8334536599,-2.2698763577,0.1337346138||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0789678|RMSD=6.834e-009|RMSF=8.895e-006|Dipole=1.54 00247,-0.4388628,-0.3394039|PG=C01 [X(C8H8O2S1)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 11:34:09 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: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0012883666,-1.0535288058,-0.1414627334 C,0,1.7100294053,-1.555155279,0.0279861662 C,0,0.6278135618,-0.6784529068,0.2159806377 C,0,0.85741738,0.7112664816,0.2109142017 C,0,2.1560676575,1.2068366777,0.0373858682 C,0,3.2273993129,0.3275091678,-0.1305471165 H,0,-0.9468087281,-1.2336763482,1.5486527875 H,0,3.835801995,-1.7394759657,-0.2812812439 H,0,1.5436287728,-2.6307085138,0.0223695688 C,0,-0.7335751473,-1.2168417865,0.4564692005 C,0,-0.3100045647,1.6475655023,0.3424023507 H,0,2.3314876139,2.2820994397,0.0312529571 H,0,4.2361873203,0.715734222,-0.2583097306 H,0,-0.0820088113,2.6821162351,0.0151936882 O,0,-1.3352762763,1.2430510792,-0.5730481136 S,0,-2.0616929953,-0.2592724292,-0.3861383832 O,0,-3.1110492257,-0.173136234,0.6324924327 H,0,-0.7175999773,1.6767028214,1.3712398482 H,0,-0.8334536599,-2.2698763577,0.1337346138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8735 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1268 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2045 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7166 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8265 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0447 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8999 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4028 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.5863 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7548 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.2465 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9168 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5738 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.8278 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 109.741 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4089 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7809 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7436 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1726 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.201 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2532 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5332 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2431 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3822 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9588 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -141.2275 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2427 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1188 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.922 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -48.135 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8129 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8261 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 129.6131 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.439 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7585 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1161 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -23.8283 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -137.4235 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 98.7142 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -14.881 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -148.5962 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 97.8086 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 63.2526 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -176.2654 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -60.3969 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -26.6908 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 82.114 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 3.001288 -1.053529 -0.141463 2 6 0 1.710029 -1.555155 0.027986 3 6 0 0.627814 -0.678453 0.215981 4 6 0 0.857417 0.711266 0.210914 5 6 0 2.156068 1.206837 0.037386 6 6 0 3.227399 0.327509 -0.130547 7 1 0 -0.946809 -1.233676 1.548653 8 1 0 3.835802 -1.739476 -0.281281 9 1 0 1.543629 -2.630709 0.022370 10 6 0 -0.733575 -1.216842 0.456469 11 6 0 -0.310005 1.647566 0.342402 12 1 0 2.331488 2.282099 0.031253 13 1 0 4.236187 0.715734 -0.258310 14 1 0 -0.082009 2.682116 0.015194 15 8 0 -1.335276 1.243051 -0.573048 16 16 0 -2.061693 -0.259272 -0.386138 17 8 0 -3.111049 -0.173136 0.632492 18 1 0 -0.717600 1.676703 1.371240 19 1 0 -0.833454 -2.269876 0.133735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433469 1.400784 0.000000 6 C 1.399468 2.423215 2.808894 2.425011 1.396127 7 H 4.298420 3.078078 2.136287 2.971124 4.227041 8 H 1.089259 2.156045 3.415293 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503848 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160768 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 O 4.926087 4.179125 2.858053 2.388576 3.544492 16 S 5.130740 4.009576 2.787778 3.133628 4.485349 17 O 6.223726 5.051555 3.795777 4.087618 5.477317 18 H 4.855159 4.259416 2.948138 2.181537 3.202797 19 H 4.032429 2.644110 2.162104 3.428150 4.586290 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407274 3.237826 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187807 5.389689 4.673543 2.897801 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487749 4.304339 5.379991 14 H 4.064185 4.293345 5.915033 5.555975 3.977579 15 O 4.674616 3.284311 5.976675 4.862986 2.733683 16 S 5.327677 2.436359 6.081319 4.334620 1.841419 17 O 6.403812 2.578378 7.179634 5.298862 2.602439 18 H 4.431558 2.924777 5.927442 5.048406 3.034742 19 H 4.827710 1.757428 4.717575 2.406891 1.105900 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 O 1.432782 3.858751 5.605206 1.996902 0.000000 16 S 2.689835 5.092428 6.374188 3.568191 1.679164 17 O 3.353350 6.000906 7.454227 4.208160 2.571436 18 H 1.107018 3.385115 5.302726 1.803800 2.085625 19 H 3.957763 5.545073 5.896510 5.010085 3.618291 16 17 18 19 16 S 0.000000 17 O 1.464984 0.000000 18 H 2.939892 3.113880 0.000000 19 H 2.412751 3.135685 4.137672 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223674 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439327 8 1 0 3.861563 -1.577177 -0.315305 9 1 0 1.601598 -2.569751 -0.096418 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372512 12 1 0 2.192703 2.364848 0.141919 13 1 0 4.163276 0.888363 -0.177552 14 1 0 -0.234130 2.670691 0.095235 15 8 0 -1.418138 1.211263 -0.579904 16 16 0 -2.087368 -0.325065 -0.473043 17 8 0 -3.157665 -0.325122 0.527278 18 1 0 -0.853680 1.582198 1.393324 19 1 0 -0.789610 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255110 0.6885921 0.5673349 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 341.1030677222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\xylylene_prod.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) = -0.789677984413E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 O -0.558790 16 S 1.220339 17 O -0.703598 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 S 1.220339 17 O -0.703598 APT charges: 1 1 C -0.104363 2 C -0.271628 3 C 0.210339 4 C -0.146029 5 C -0.105661 6 C -0.263744 7 H 0.207808 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.129596 15 O -0.760381 16 S 1.587655 17 O -0.817163 18 H 0.108385 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210339 4 C -0.146029 5 C 0.067778 6 C -0.069595 10 C -0.399111 11 C 0.339582 15 O -0.760381 16 S 1.587655 17 O -0.817163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030677222D+02 E-N=-6.104235440771D+02 KE=-3.436857236338D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3206 -1.2769 -0.9475 0.0690 0.2992 0.7589 Low frequencies --- 46.1231 115.6792 147.1050 Diagonal vibrational polarizability: 36.8172702 35.3993349 54.1958267 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 -- 46.1230 115.6792 147.1050 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4665 5.3436 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 16 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6984 270.8253 296.5543 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 15 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 16 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 17 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1177 351.3911 431.1370 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5944 13.1071 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 2 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 5 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 7 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 8 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 11 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 12 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 13 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 14 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.02 -0.10 0.15 16 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 17 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 18 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 19 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6492 468.6269 558.3030 Red. masses -- 3.0386 3.5955 4.0349 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4807 643.4440 692.2065 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2077 23.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 15 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 17 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 18 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 19 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8816 798.4017 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0081 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 16 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7708 881.3002 902.3464 Red. masses -- 1.7942 2.9482 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0136 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 16 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1265 971.5983 984.8528 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1968 1067.9887 1084.6590 Red. masses -- 1.8463 6.4587 2.4135 Frc consts -- 1.1952 4.3404 1.6730 IR Inten -- 79.4125 150.8114 78.6147 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 16 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0501 1131.3823 1150.4649 Red. masses -- 2.5042 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1125 20.6050 8.3800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7809 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9275 1265.1447 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8419 18.3211 26.1497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 15 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8690 1294.1249 1354.1266 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4449 39.6202 5.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.2012 1532.3535 1638.8144 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9785 16.4706 IR Inten -- 14.7090 38.8998 4.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 16 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 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9516 2652.9852 2655.3734 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5753 4.4962 4.5101 IR Inten -- 16.7964 67.7631 87.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0094 2734.2796 2747.4327 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5090 89.7784 13.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1067 2757.7931 2766.7616 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7525 213.3228 135.8295 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 744.066372620.914873181.08619 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.68 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.80 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.89 2373.91 3817.05 3820.49 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643971D-46 -46.191134 -106.359016 Total V=0 0.153439D+17 16.185937 37.269497 Vib (Bot) 0.843696D-60 -60.073814 -138.325069 Vib (Bot) 1 0.448361D+01 0.651628 1.500430 Vib (Bot) 2 0.176833D+01 0.247562 0.570033 Vib (Bot) 3 0.137954D+01 0.139734 0.321749 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642526D+00 -0.192109 -0.442347 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303444 Vib (V=0) 1 0.501141D+01 0.699960 1.611717 Vib (V=0) 2 0.233766D+01 0.368780 0.849148 Vib (V=0) 3 0.196735D+01 0.293882 0.676689 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950166 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007431 -0.000021106 -0.000001959 2 6 0.000023595 -0.000008779 0.000000218 3 6 -0.000016990 0.000002851 0.000000383 4 6 -0.000018752 -0.000005424 0.000004828 5 6 0.000024132 0.000006531 -0.000000357 6 6 0.000003788 0.000021531 0.000001100 7 1 -0.000005471 -0.000000031 -0.000000581 8 1 0.000003551 0.000000960 0.000001845 9 1 -0.000003225 -0.000002026 -0.000003383 10 6 0.000012802 -0.000008879 0.000002942 11 6 0.000005820 0.000000874 -0.000015200 12 1 -0.000001802 0.000003293 -0.000002078 13 1 0.000002191 -0.000002502 -0.000000716 14 1 -0.000002128 0.000001358 0.000000000 15 8 -0.000008160 0.000003007 0.000004961 16 16 -0.000015981 0.000008316 0.000009812 17 8 0.000011737 0.000000088 -0.000012741 18 1 -0.000004807 0.000001440 0.000008822 19 1 -0.000002870 -0.000001502 0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024132 RMS 0.000008895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025729 RMS 0.000005153 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010628 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70757 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A22 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A23 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.90096 0.00000 0.00000 0.00010 0.00010 1.90105 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 -0.00429 0.00000 0.00000 -0.00007 -0.00007 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13584 0.00000 0.00000 -0.00010 -0.00010 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00015 0.00015 0.03930 D13 -0.01455 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D18 -2.46488 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D19 -0.33658 0.00000 0.00000 -0.00011 -0.00011 -0.33669 D20 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D21 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D22 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D28 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D32 -1.89262 0.00000 0.00000 0.00019 0.00019 -1.89243 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12617 0.00000 0.00000 0.00008 0.00008 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D38 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D39 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D40 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D41 -2.59349 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D42 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D43 1.10397 0.00000 0.00000 -0.00027 -0.00027 1.10369 D44 -3.07641 0.00000 0.00000 -0.00023 -0.00023 -3.07664 D45 -1.05412 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43316 0.00000 0.00000 0.00020 0.00020 1.43336 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.884941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8735 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2045 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8265 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7548 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9168 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 109.741 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4089 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7809 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.24 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5332 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2431 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2427 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1188 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.922 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.135 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8129 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8261 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6131 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.439 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1161 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.4235 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.7142 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.881 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -148.5962 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 97.8086 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.2526 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.2654 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -60.3969 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6908 -DE/DX = 0.0 ! ! 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 11:34:15 2017.