Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7764. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product _pm6.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 0.11924 -1.25785 1.56575 C 0.41965 0.16634 1.2357 C -0.67737 -1.24098 -0.70962 C -0.46005 -1.98063 0.59379 H 0.37358 -1.62753 2.55157 H -0.75009 -3.01818 0.66207 H -1.11469 -1.85384 -1.52308 H 0.87927 0.73164 2.06578 O 0.62965 -0.8966 -1.21872 O 1.71433 1.43565 -0.75279 S 1.60179 0.08378 -0.22344 C -1.43514 0.05196 -0.41872 C -0.80194 0.84519 0.66433 C -1.22502 2.03919 1.0874 H -0.73803 2.60353 1.8689 H -2.08158 2.54928 0.67017 C -2.5352 0.39416 -1.0901 H -3.08639 1.30669 -0.90469 H -2.96217 -0.20448 -1.88253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,4) 1.3426 estimate D2E/DX2 ! ! R3 R(1,5) 1.0831 estimate D2E/DX2 ! ! R4 R(2,8) 1.1045 estimate D2E/DX2 ! ! R5 R(2,11) 1.8797 estimate D2E/DX2 ! ! R6 R(2,13) 1.5098 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,7) 1.1084 estimate D2E/DX2 ! ! R9 R(3,9) 1.4443 estimate D2E/DX2 ! ! R10 R(3,12) 1.5266 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,11) 1.702 estimate D2E/DX2 ! ! R13 R(10,11) 1.4562 estimate D2E/DX2 ! ! R14 R(12,13) 1.4843 estimate D2E/DX2 ! ! R15 R(12,17) 1.3334 estimate D2E/DX2 ! ! R16 R(13,14) 1.3355 estimate D2E/DX2 ! ! R17 R(14,15) 1.08 estimate D2E/DX2 ! ! R18 R(14,16) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.0821 estimate D2E/DX2 ! ! R20 R(17,19) 1.081 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1328 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.6653 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2013 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.9523 estimate D2E/DX2 ! ! A5 A(1,2,11) 104.8531 estimate D2E/DX2 ! ! A6 A(1,2,13) 110.4798 estimate D2E/DX2 ! ! A7 A(8,2,11) 110.1313 estimate D2E/DX2 ! ! A8 A(8,2,13) 113.0156 estimate D2E/DX2 ! ! A9 A(11,2,13) 103.581 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.7235 estimate D2E/DX2 ! ! A11 A(4,3,9) 106.8573 estimate D2E/DX2 ! ! A12 A(4,3,12) 108.717 estimate D2E/DX2 ! ! A13 A(7,3,9) 103.3082 estimate D2E/DX2 ! ! A14 A(7,3,12) 114.3485 estimate D2E/DX2 ! ! A15 A(9,3,12) 108.3253 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.965 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.9837 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0346 estimate D2E/DX2 ! ! A19 A(3,9,11) 116.6215 estimate D2E/DX2 ! ! A20 A(2,11,9) 96.8935 estimate D2E/DX2 ! ! A21 A(2,11,10) 106.859 estimate D2E/DX2 ! ! A22 A(9,11,10) 111.489 estimate D2E/DX2 ! ! A23 A(3,12,13) 112.3276 estimate D2E/DX2 ! ! A24 A(3,12,17) 122.0674 estimate D2E/DX2 ! ! A25 A(13,12,17) 125.6045 estimate D2E/DX2 ! ! A26 A(2,13,12) 112.3957 estimate D2E/DX2 ! ! A27 A(2,13,14) 122.5754 estimate D2E/DX2 ! ! A28 A(12,13,14) 125.0147 estimate D2E/DX2 ! ! A29 A(13,14,15) 123.6109 estimate D2E/DX2 ! ! A30 A(13,14,16) 123.419 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.9618 estimate D2E/DX2 ! ! A32 A(12,17,18) 123.3935 estimate D2E/DX2 ! ! A33 A(12,17,19) 123.5608 estimate D2E/DX2 ! ! A34 A(18,17,19) 113.0423 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 178.9947 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -60.5121 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 50.4884 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -0.7413 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 119.7519 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -129.2476 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 1.9085 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.604 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -178.375 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.1125 estimate D2E/DX2 ! ! D11 D(1,2,11,9) 53.8493 estimate D2E/DX2 ! ! D12 D(1,2,11,10) 168.8227 estimate D2E/DX2 ! ! D13 D(8,2,11,9) 176.8435 estimate D2E/DX2 ! ! D14 D(8,2,11,10) -68.183 estimate D2E/DX2 ! ! D15 D(13,2,11,9) -62.0283 estimate D2E/DX2 ! ! D16 D(13,2,11,10) 52.9452 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -49.0408 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 132.2643 estimate D2E/DX2 ! ! D19 D(8,2,13,12) -178.0541 estimate D2E/DX2 ! ! D20 D(8,2,13,14) 3.251 estimate D2E/DX2 ! ! D21 D(11,2,13,12) 62.7816 estimate D2E/DX2 ! ! D22 D(11,2,13,14) -115.9133 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 177.4301 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -1.1701 estimate D2E/DX2 ! ! D25 D(9,3,4,1) 63.5819 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -115.0183 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -53.132 estimate D2E/DX2 ! ! D28 D(12,3,4,6) 128.2678 estimate D2E/DX2 ! ! D29 D(4,3,9,11) -59.5268 estimate D2E/DX2 ! ! D30 D(7,3,9,11) 179.0905 estimate D2E/DX2 ! ! D31 D(12,3,9,11) 57.4464 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 51.1018 estimate D2E/DX2 ! ! D33 D(4,3,12,17) -129.1527 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -179.253 estimate D2E/DX2 ! ! D35 D(7,3,12,17) 0.4925 estimate D2E/DX2 ! ! D36 D(9,3,12,13) -64.6679 estimate D2E/DX2 ! ! D37 D(9,3,12,17) 115.0775 estimate D2E/DX2 ! ! D38 D(3,9,11,2) 3.3231 estimate D2E/DX2 ! ! D39 D(3,9,11,10) -107.8722 estimate D2E/DX2 ! ! D40 D(3,12,13,2) -1.2664 estimate D2E/DX2 ! ! D41 D(3,12,13,14) 177.3908 estimate D2E/DX2 ! ! D42 D(17,12,13,2) 178.999 estimate D2E/DX2 ! ! D43 D(17,12,13,14) -2.3439 estimate D2E/DX2 ! ! D44 D(3,12,17,18) -179.7316 estimate D2E/DX2 ! ! D45 D(3,12,17,19) -0.4535 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -0.0213 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 179.2569 estimate D2E/DX2 ! ! D48 D(2,13,14,15) -0.572 estimate D2E/DX2 ! ! D49 D(2,13,14,16) 178.3061 estimate D2E/DX2 ! ! D50 D(12,13,14,15) -179.0986 estimate D2E/DX2 ! ! D51 D(12,13,14,16) -0.2206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119237 -1.257850 1.565750 2 6 0 0.419653 0.166336 1.235698 3 6 0 -0.677368 -1.240983 -0.709617 4 6 0 -0.460048 -1.980634 0.593793 5 1 0 0.373582 -1.627527 2.551568 6 1 0 -0.750092 -3.018176 0.662067 7 1 0 -1.114692 -1.853840 -1.523078 8 1 0 0.879273 0.731643 2.065777 9 8 0 0.629648 -0.896599 -1.218724 10 8 0 1.714329 1.435648 -0.752792 11 16 0 1.601789 0.083780 -0.223440 12 6 0 -1.435143 0.051959 -0.418715 13 6 0 -0.801942 0.845191 0.664332 14 6 0 -1.225021 2.039187 1.087400 15 1 0 -0.738032 2.603527 1.868903 16 1 0 -2.081580 2.549282 0.670168 17 6 0 -2.535198 0.394162 -1.090104 18 1 0 -3.086392 1.306690 -0.904692 19 1 0 -2.962173 -0.204478 -1.882525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.410842 2.639745 0.000000 4 C 1.342642 2.407363 1.514328 0.000000 5 H 1.083139 2.225215 3.448078 2.156967 0.000000 6 H 2.161278 3.440708 2.246157 1.079481 2.601300 7 H 3.379148 3.747822 1.108406 2.219409 4.343837 8 H 2.187639 1.104470 3.743955 3.364070 2.461178 9 O 2.853825 2.682931 1.444327 2.376507 3.849016 10 O 3.895496 2.690991 3.589768 4.267574 4.701004 11 S 2.683120 1.879719 2.680657 3.029991 3.483925 12 C 2.840739 2.488058 1.526613 2.471319 3.861961 13 C 2.466558 1.509834 2.501075 2.847306 3.325335 14 C 3.592534 2.496901 3.780041 4.121625 4.259590 15 H 3.966994 2.771477 4.629547 4.766310 4.427588 16 H 4.487752 3.500632 4.271033 4.811999 5.197424 17 C 4.102283 3.767281 2.503997 3.575110 5.080355 18 H 4.791243 4.263101 3.511707 4.466502 5.703226 19 H 4.742919 4.614928 2.769547 3.943033 5.728308 6 7 8 9 10 6 H 0.000000 7 H 2.502693 0.000000 8 H 4.322774 4.851855 0.000000 9 O 3.153117 2.012874 3.674429 0.000000 10 O 5.283157 4.406521 3.022792 2.614001 0.000000 11 S 3.992192 3.580880 2.486417 1.701996 1.456168 12 C 3.326126 2.225843 3.462830 2.408970 3.456208 13 C 3.863716 3.488172 2.191672 2.937547 2.947626 14 C 5.097390 4.688542 2.663634 4.168554 3.519992 15 H 5.749795 5.613869 2.481609 4.863627 3.775089 16 H 5.724466 5.013251 3.744087 4.774177 4.204036 17 C 4.230929 2.694219 4.661769 3.420359 4.388274 18 H 5.159215 3.776103 4.988072 4.331518 4.804854 19 H 4.391486 2.502555 5.587676 3.717639 5.082911 11 12 13 14 15 11 S 0.000000 12 C 3.043370 0.000000 13 C 2.673165 1.484302 0.000000 14 C 3.678692 2.502321 1.335518 0.000000 15 H 4.025144 3.497093 2.132328 1.079993 0.000000 16 H 4.521553 2.800030 2.131064 1.080728 1.801396 17 C 4.238172 1.333412 2.507120 3.027242 4.106924 18 H 4.892714 2.130058 2.809543 2.823063 3.858680 19 H 4.864710 2.130803 3.500698 4.107576 5.186994 16 17 18 19 16 H 0.000000 17 C 2.819374 0.000000 18 H 2.243628 1.082081 0.000000 19 H 3.856797 1.081022 1.804222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345871 -1.011921 1.692805 2 6 0 0.470597 0.379539 1.167666 3 6 0 -0.485377 -1.394207 -0.537675 4 6 0 -0.160403 -1.921049 0.844359 5 1 0 0.658616 -1.213332 2.710063 6 1 0 -0.324847 -2.966184 1.058677 7 1 0 -0.860998 -2.157451 -1.248261 8 1 0 0.874244 1.100788 1.900280 9 8 0 0.763130 -0.974274 -1.130100 10 8 0 1.572831 1.508368 -1.012301 11 16 0 1.629470 0.236557 -0.305396 12 6 0 -1.385363 -0.169274 -0.395872 13 6 0 -0.831995 0.830384 0.551556 14 6 0 -1.385772 2.014169 0.826497 15 1 0 -0.955655 2.731037 1.510226 16 1 0 -2.303426 2.361604 0.373536 17 6 0 -2.529255 -0.049340 -1.070492 18 1 0 -3.181037 0.810622 -0.989592 19 1 0 -2.895924 -0.794562 -1.762451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576334 1.1251535 0.9672250 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8823700747 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) = -0.323430875604E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413739 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850358 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835789 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851041 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821063 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572438 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652836 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822885 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045775 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.914702 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357945 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837329 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.313003 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839248 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843089 Mulliken charges: 1 1 C -0.095523 2 C -0.413739 3 C 0.156447 4 C -0.250490 5 H 0.149642 6 H 0.164211 7 H 0.148959 8 H 0.178937 9 O -0.572438 10 O -0.652836 11 S 1.177115 12 C -0.045775 13 C 0.085298 14 C -0.357945 15 H 0.160806 16 H 0.162671 17 C -0.313003 18 H 0.160752 19 H 0.156911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234802 3 C 0.305406 4 C -0.086279 9 O -0.572438 10 O -0.652836 11 S 1.177115 12 C -0.045775 13 C 0.085298 14 C -0.034468 17 C 0.004660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7527 Y= -1.5059 Z= 3.4681 Tot= 3.8551 N-N= 3.528823700747D+02 E-N=-6.338394815624D+02 KE=-3.453724585293D+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 -0.000049248 0.000064516 -0.000012660 2 6 0.000000604 0.000053432 -0.000031653 3 6 0.000048584 0.000050592 -0.000033830 4 6 -0.000051489 0.000072873 -0.000034393 5 1 -0.000012052 0.000014208 -0.000013226 6 1 -0.000006576 0.000019153 -0.000004799 7 1 0.000010065 0.000010685 0.000000431 8 1 0.000000558 0.000004581 -0.000003964 9 8 0.000065636 -0.000058550 0.000045599 10 8 0.000087093 -0.000265794 -0.000146206 11 16 0.000145238 0.000099799 0.000004564 12 6 -0.000092036 0.000109522 -0.000090519 13 6 -0.000095448 0.000228085 0.000067426 14 6 -0.000102549 -0.000252396 0.000107554 15 1 -0.000026067 -0.000043753 -0.000007646 16 1 0.000000021 -0.000034280 0.000021590 17 6 0.000052561 -0.000032121 0.000110781 18 1 0.000023501 -0.000040278 0.000010140 19 1 0.000001605 -0.000000272 0.000010812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265794 RMS 0.000080612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338323 RMS 0.000100624 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.69814455D-05 EMin= 8.59049729D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00602627 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R5 3.55215 0.00027 0.00000 0.00135 0.00135 3.55350 R6 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R7 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R8 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R9 2.72938 0.00002 0.00000 -0.00013 -0.00013 2.72926 R10 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R11 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R12 3.21631 -0.00001 0.00000 -0.00034 -0.00034 3.21597 R13 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R14 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R15 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R16 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R17 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R18 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R19 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R20 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 A1 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A4 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A5 1.83003 -0.00013 0.00000 -0.00086 -0.00086 1.82917 A6 1.92824 -0.00016 0.00000 -0.00226 -0.00226 1.92597 A7 1.92215 0.00002 0.00000 0.00031 0.00031 1.92246 A8 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A9 1.80783 0.00029 0.00000 0.00345 0.00345 1.81128 A10 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A11 1.86501 -0.00012 0.00000 -0.00037 -0.00037 1.86464 A12 1.89747 -0.00014 0.00000 -0.00074 -0.00074 1.89673 A13 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A14 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99568 A15 1.89063 0.00027 0.00000 0.00153 0.00153 1.89216 A16 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A17 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A18 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A19 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 A20 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A21 1.86504 0.00034 0.00000 0.00239 0.00239 1.86743 A22 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 A23 1.96049 0.00001 0.00000 0.00009 0.00008 1.96057 A24 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A25 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A26 1.96168 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A27 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A28 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A29 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A30 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A31 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A32 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A33 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A34 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 D1 3.12405 -0.00003 0.00000 -0.00078 -0.00078 3.12327 D2 -1.05614 -0.00008 0.00000 -0.00111 -0.00111 -1.05725 D3 0.88119 0.00012 0.00000 0.00146 0.00146 0.88265 D4 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01275 D5 2.09006 -0.00008 0.00000 -0.00015 -0.00015 2.08991 D6 -2.25580 0.00013 0.00000 0.00242 0.00242 -2.25337 D7 0.03331 0.00002 0.00000 0.00139 0.00139 0.03470 D8 -3.13468 0.00001 0.00000 0.00077 0.00077 -3.13391 D9 -3.11323 0.00001 0.00000 0.00036 0.00036 -3.11287 D10 0.00196 0.00000 0.00000 -0.00027 -0.00027 0.00170 D11 0.93985 0.00003 0.00000 0.00016 0.00016 0.94001 D12 2.94651 -0.00007 0.00000 -0.00008 -0.00008 2.94644 D13 3.08650 0.00000 0.00000 -0.00049 -0.00049 3.08601 D14 -1.19002 -0.00010 0.00000 -0.00073 -0.00073 -1.19075 D15 -1.08260 0.00014 0.00000 0.00159 0.00159 -1.08101 D16 0.92407 0.00005 0.00000 0.00135 0.00135 0.92542 D17 -0.85592 -0.00014 0.00000 -0.00533 -0.00533 -0.86125 D18 2.30845 -0.00017 0.00000 -0.01263 -0.01263 2.29581 D19 -3.10763 -0.00002 0.00000 -0.00302 -0.00302 -3.11065 D20 0.05674 -0.00006 0.00000 -0.01033 -0.01033 0.04641 D21 1.09575 -0.00021 0.00000 -0.00552 -0.00552 1.09023 D22 -2.02307 -0.00024 0.00000 -0.01282 -0.01282 -2.03589 D23 3.09674 -0.00001 0.00000 -0.00059 -0.00059 3.09615 D24 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D25 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D26 -2.00745 0.00009 0.00000 0.00043 0.00043 -2.00701 D27 -0.92733 -0.00011 0.00000 -0.00135 -0.00135 -0.92868 D28 2.23869 -0.00010 0.00000 -0.00078 -0.00078 2.23792 D29 -1.03894 -0.00006 0.00000 -0.00074 -0.00074 -1.03968 D30 3.12572 -0.00002 0.00000 -0.00047 -0.00047 3.12525 D31 1.00263 -0.00014 0.00000 -0.00103 -0.00103 1.00160 D32 0.89190 0.00004 0.00000 -0.00268 -0.00268 0.88921 D33 -2.25414 0.00008 0.00000 0.00308 0.00308 -2.25106 D34 -3.12855 -0.00004 0.00000 -0.00341 -0.00341 -3.13196 D35 0.00860 0.00000 0.00000 0.00235 0.00235 0.01095 D36 -1.12867 0.00011 0.00000 -0.00267 -0.00267 -1.13134 D37 2.00848 0.00015 0.00000 0.00309 0.00309 2.01157 D38 0.05800 0.00001 0.00000 0.00062 0.00062 0.05862 D39 -1.88272 -0.00029 0.00000 -0.00179 -0.00179 -1.88452 D40 -0.02210 0.00007 0.00000 0.00554 0.00554 -0.01656 D41 3.09605 0.00011 0.00000 0.01306 0.01306 3.10911 D42 3.12412 0.00003 0.00000 -0.00046 -0.00046 3.12366 D43 -0.04091 0.00007 0.00000 0.00706 0.00705 -0.03385 D44 -3.13691 -0.00004 0.00000 -0.00365 -0.00365 -3.14055 D45 -0.00791 -0.00002 0.00000 -0.00309 -0.00309 -0.01101 D46 -0.00037 0.00001 0.00000 0.00291 0.00291 0.00254 D47 3.12862 0.00003 0.00000 0.00346 0.00346 3.13208 D48 -0.00998 0.00000 0.00000 0.00328 0.00328 -0.00670 D49 3.11203 0.00005 0.00000 0.00498 0.00498 3.11701 D50 -3.12586 -0.00005 0.00000 -0.00497 -0.00497 -3.13083 D51 -0.00385 0.00001 0.00000 -0.00326 -0.00327 -0.00712 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018377 0.001800 NO RMS Displacement 0.006026 0.001200 NO Predicted change in Energy=-8.500499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119152 -1.253713 1.565544 2 6 0 0.422361 0.169029 1.232412 3 6 0 -0.676681 -1.240310 -0.710190 4 6 0 -0.462083 -1.977161 0.595187 5 1 0 0.372312 -1.621648 2.552287 6 1 0 -0.754912 -3.013736 0.665824 7 1 0 -1.115102 -1.854108 -1.522328 8 1 0 0.882803 0.735093 2.061519 9 8 0 0.631719 -0.901419 -1.219238 10 8 0 1.723809 1.428025 -0.762074 11 16 0 1.605625 0.079284 -0.226306 12 6 0 -1.432282 0.054619 -0.422074 13 6 0 -0.800463 0.846920 0.662376 14 6 0 -1.230399 2.035500 1.093093 15 1 0 -0.746904 2.597331 1.878482 16 1 0 -2.090555 2.542739 0.679893 17 6 0 -2.533128 0.395983 -1.092326 18 1 0 -3.084525 1.308234 -0.906539 19 1 0 -2.960917 -0.203342 -1.883773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492349 0.000000 3 C 2.410912 2.639666 0.000000 4 C 1.342686 2.407162 1.514269 0.000000 5 H 1.083109 2.225106 3.448124 2.157045 0.000000 6 H 2.161288 3.440492 2.246013 1.079457 2.601400 7 H 3.379174 3.747729 1.108390 2.219334 4.343837 8 H 2.187350 1.104469 3.743872 3.363802 2.460829 9 O 2.853392 2.683333 1.444260 2.376081 3.848431 10 O 3.896723 2.693847 3.589576 4.267970 4.702344 11 S 2.682761 1.880433 2.680372 3.029725 3.483505 12 C 2.840653 2.487994 1.526691 2.470675 3.861768 13 C 2.464561 1.509893 2.501158 2.845074 3.322798 14 C 3.586561 2.496946 3.780128 4.115782 4.251195 15 H 3.959611 2.771504 4.629648 4.759616 4.416609 16 H 4.481097 3.500646 4.271162 4.805058 5.187840 17 C 4.101263 3.767072 2.503972 3.573336 5.078938 18 H 4.789397 4.262763 3.511601 4.463877 5.700650 19 H 4.742141 4.614742 2.769537 3.941554 5.727184 6 7 8 9 10 6 H 0.000000 7 H 2.502496 0.000000 8 H 4.322475 4.851757 0.000000 9 O 3.152473 2.012676 3.674857 0.000000 10 O 5.283198 4.405655 3.026569 2.613038 0.000000 11 S 3.991842 3.580507 2.487308 1.701818 1.456062 12 C 3.325231 2.225849 3.462787 2.410307 3.458721 13 C 3.860926 3.488192 2.191687 2.940800 2.956127 14 C 5.089541 4.688579 2.663556 4.176104 3.540906 15 H 5.740616 5.613946 2.481407 4.872137 3.800557 16 H 5.714766 5.013337 3.743973 4.783272 4.227437 17 C 4.228395 2.694180 4.661579 3.422807 4.392686 18 H 5.155468 3.776007 4.987740 4.334837 4.811994 19 H 4.389217 2.502540 5.587501 3.719671 5.085885 11 12 13 14 15 11 S 0.000000 12 C 3.044308 0.000000 13 C 2.677364 1.484239 0.000000 14 C 3.689258 2.502074 1.335322 0.000000 15 H 4.037956 3.496810 2.132070 1.079934 0.000000 16 H 4.533382 2.799712 2.130832 1.080692 1.801387 17 C 4.240231 1.333277 2.506881 3.026743 4.106364 18 H 4.895972 2.129827 2.809136 2.822274 3.857795 19 H 4.866249 2.130689 3.500498 4.107169 5.186539 16 17 18 19 16 H 0.000000 17 C 2.818721 0.000000 18 H 2.242486 1.082016 0.000000 19 H 3.856276 1.081010 1.804197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339751 -0.998522 1.699203 2 6 0 0.463870 0.389811 1.166069 3 6 0 -0.477943 -1.396831 -0.533559 4 6 0 -0.160338 -1.913941 0.853789 5 1 0 0.647107 -1.192743 2.719466 6 1 0 -0.324128 -2.957956 1.073863 7 1 0 -0.847797 -2.165450 -1.241345 8 1 0 0.861581 1.116482 1.896567 9 8 0 0.773600 -0.979095 -1.120947 10 8 0 1.579547 1.504410 -1.017907 11 16 0 1.632402 0.239031 -0.299478 12 6 0 -1.382017 -0.173440 -0.404142 13 6 0 -0.838782 0.831567 0.543393 14 6 0 -1.405058 2.008959 0.819368 15 1 0 -0.984456 2.728120 1.506506 16 1 0 -2.325204 2.347880 0.365100 17 6 0 -2.523841 -0.061988 -1.083440 18 1 0 -3.179890 0.795204 -1.008746 19 1 0 -2.884666 -0.812233 -1.773020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590333 1.1216384 0.9667084 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8242665750 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002494 0.002415 -0.001630 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323536300762E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095089 -0.000113814 0.000000564 2 6 0.000141767 0.000209844 -0.000240531 3 6 0.000059944 0.000082469 -0.000117422 4 6 0.000032815 -0.000036702 0.000046581 5 1 -0.000000914 -0.000010305 -0.000008082 6 1 -0.000008901 0.000000462 0.000005760 7 1 -0.000004876 0.000010333 -0.000019590 8 1 0.000053666 0.000039507 -0.000082830 9 8 -0.000070899 -0.000002413 0.000020421 10 8 -0.000045675 -0.000236786 -0.000011176 11 16 -0.000007569 0.000154294 0.000229882 12 6 -0.000009492 -0.000115726 0.000073173 13 6 0.000048570 0.000002228 0.000072269 14 6 -0.000118795 -0.000049872 0.000150622 15 1 0.000014388 0.000013798 -0.000029239 16 1 0.000017362 0.000018117 -0.000017232 17 6 -0.000035132 0.000003153 -0.000018473 18 1 0.000018290 0.000020760 -0.000028540 19 1 0.000010542 0.000010652 -0.000026157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240531 RMS 0.000083483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218928 RMS 0.000049572 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-8.50D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3465D-02 Trust test= 1.24D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00629 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07037 Eigenvalues --- 0.07711 0.08236 0.10416 0.11294 0.12089 Eigenvalues --- 0.13435 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18322 0.20707 0.22690 Eigenvalues --- 0.24997 0.25029 0.28307 0.28583 0.29780 Eigenvalues --- 0.31331 0.32100 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37468 0.51661 0.58393 0.59010 Eigenvalues --- 0.93064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.65532692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32022 -0.32022 Iteration 1 RMS(Cart)= 0.00490355 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R5 3.55350 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R6 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R7 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R8 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R9 2.72926 -0.00008 -0.00004 -0.00039 -0.00043 2.72882 R10 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R11 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03987 R12 3.21597 0.00002 -0.00011 -0.00009 -0.00020 3.21577 R13 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R14 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R15 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R16 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R17 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R18 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R19 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R20 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98924 A5 1.82917 -0.00006 -0.00027 -0.00016 -0.00043 1.82874 A6 1.92597 -0.00007 -0.00073 -0.00111 -0.00184 1.92413 A7 1.92246 -0.00004 0.00010 -0.00096 -0.00086 1.92160 A8 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A9 1.81128 0.00013 0.00111 0.00155 0.00265 1.81393 A10 2.00229 0.00002 0.00000 0.00032 0.00032 2.00261 A11 1.86464 -0.00005 -0.00012 -0.00035 -0.00047 1.86417 A12 1.89673 -0.00003 -0.00024 0.00007 -0.00017 1.89655 A13 1.80290 0.00001 -0.00005 -0.00012 -0.00017 1.80273 A14 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A15 1.89216 0.00006 0.00049 0.00008 0.00057 1.89272 A16 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A17 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A18 2.07744 0.00001 -0.00004 0.00007 0.00003 2.07747 A19 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A20 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A21 1.86743 0.00006 0.00077 0.00036 0.00113 1.86856 A22 1.94503 -0.00010 -0.00026 -0.00115 -0.00141 1.94361 A23 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A24 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A25 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A26 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A27 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A28 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A29 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A30 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A31 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A32 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A33 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A34 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 D1 3.12327 0.00002 -0.00025 0.00045 0.00020 3.12347 D2 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D3 0.88265 0.00005 0.00047 0.00080 0.00126 0.88391 D4 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D5 2.08991 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D6 -2.25337 0.00004 0.00078 0.00094 0.00171 -2.25166 D7 0.03470 0.00000 0.00045 0.00067 0.00111 0.03581 D8 -3.13391 -0.00001 0.00025 0.00040 0.00065 -3.13326 D9 -3.11287 0.00001 0.00011 0.00051 0.00063 -3.11225 D10 0.00170 0.00001 -0.00009 0.00025 0.00017 0.00187 D11 0.94001 0.00002 0.00005 -0.00042 -0.00037 0.93964 D12 2.94644 -0.00007 -0.00002 -0.00148 -0.00150 2.94493 D13 3.08601 0.00003 -0.00016 -0.00017 -0.00033 3.08569 D14 -1.19075 -0.00005 -0.00023 -0.00122 -0.00146 -1.19221 D15 -1.08101 0.00006 0.00051 0.00024 0.00075 -1.08025 D16 0.92542 -0.00002 0.00043 -0.00081 -0.00038 0.92504 D17 -0.86125 -0.00005 -0.00171 -0.00321 -0.00491 -0.86616 D18 2.29581 -0.00003 -0.00405 -0.00401 -0.00805 2.28776 D19 -3.11065 -0.00007 -0.00097 -0.00327 -0.00423 -3.11489 D20 0.04641 -0.00005 -0.00331 -0.00407 -0.00737 0.03904 D21 1.09023 -0.00009 -0.00177 -0.00308 -0.00485 1.08538 D22 -2.03589 -0.00007 -0.00411 -0.00388 -0.00799 -2.04388 D23 3.09615 -0.00001 -0.00019 -0.00050 -0.00069 3.09546 D24 -0.02044 0.00000 0.00000 -0.00026 -0.00026 -0.02070 D25 1.10957 0.00001 -0.00004 -0.00030 -0.00034 1.10923 D26 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D27 -0.92868 -0.00003 -0.00043 -0.00024 -0.00067 -0.92935 D28 2.23792 -0.00002 -0.00025 0.00000 -0.00024 2.23767 D29 -1.03968 -0.00002 -0.00024 -0.00086 -0.00109 -1.04077 D30 3.12525 -0.00002 -0.00015 -0.00100 -0.00116 3.12410 D31 1.00160 -0.00005 -0.00033 -0.00092 -0.00126 1.00035 D32 0.88921 0.00003 -0.00086 -0.00216 -0.00302 0.88619 D33 -2.25106 -0.00001 0.00099 -0.00453 -0.00354 -2.25460 D34 -3.13196 0.00002 -0.00109 -0.00170 -0.00279 -3.13475 D35 0.01095 -0.00002 0.00075 -0.00406 -0.00331 0.00764 D36 -1.13134 0.00006 -0.00085 -0.00182 -0.00268 -1.13401 D37 2.01157 0.00003 0.00099 -0.00418 -0.00319 2.00838 D38 0.05862 -0.00002 0.00020 0.00089 0.00109 0.05972 D39 -1.88452 -0.00007 -0.00057 0.00071 0.00014 -1.88437 D40 -0.01656 0.00005 0.00177 0.00378 0.00556 -0.01100 D41 3.10911 0.00003 0.00418 0.00460 0.00879 3.11790 D42 3.12366 0.00008 -0.00015 0.00624 0.00610 3.12975 D43 -0.03385 0.00006 0.00226 0.00707 0.00933 -0.02453 D44 -3.14055 0.00005 -0.00117 0.00287 0.00170 -3.13885 D45 -0.01101 0.00000 -0.00099 0.00025 -0.00074 -0.01175 D46 0.00254 0.00001 0.00093 0.00018 0.00112 0.00365 D47 3.13208 -0.00004 0.00111 -0.00244 -0.00133 3.13075 D48 -0.00670 0.00002 0.00105 0.00183 0.00288 -0.00382 D49 3.11701 -0.00004 0.00159 -0.00077 0.00083 3.11784 D50 -3.13083 0.00004 -0.00159 0.00093 -0.00066 -3.13149 D51 -0.00712 -0.00001 -0.00105 -0.00167 -0.00271 -0.00983 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015857 0.001800 NO RMS Displacement 0.004904 0.001200 NO Predicted change in Energy=-2.672961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120370 -1.251427 1.565889 2 6 0 0.424347 0.170829 1.230105 3 6 0 -0.677453 -1.240911 -0.709276 4 6 0 -0.462953 -1.975763 0.597403 5 1 0 0.374260 -1.618103 2.552896 6 1 0 -0.757102 -3.011818 0.670131 7 1 0 -1.116984 -1.855384 -1.520328 8 1 0 0.886712 0.738251 2.057156 9 8 0 0.631142 -0.905125 -1.219229 10 8 0 1.724629 1.423529 -0.769949 11 16 0 1.606163 0.077068 -0.229046 12 6 0 -1.431457 0.055323 -0.422779 13 6 0 -0.800603 0.846996 0.662857 14 6 0 -1.235095 2.031955 1.098971 15 1 0 -0.752525 2.593013 1.885441 16 1 0 -2.097358 2.537642 0.688284 17 6 0 -2.530110 0.398540 -1.095735 18 1 0 -3.079575 1.312421 -0.912302 19 1 0 -2.956579 -0.199719 -1.888719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.411018 2.639730 0.000000 4 C 1.342719 2.407378 1.514406 0.000000 5 H 1.083095 2.225435 3.448208 2.157034 0.000000 6 H 2.161323 3.440732 2.246156 1.079455 2.601389 7 H 3.379429 3.747816 1.108409 2.219691 4.344106 8 H 2.188022 1.104428 3.743907 3.364275 2.461863 9 O 2.852664 2.683222 1.444031 2.375596 3.847499 10 O 3.896815 2.694477 3.587885 4.267358 4.702799 11 S 2.682214 1.880054 2.680035 3.029583 3.482871 12 C 2.840874 2.487846 1.526704 2.470644 3.862073 13 C 2.463136 1.509793 2.501454 2.843635 3.321034 14 C 3.582721 2.496945 3.780526 4.112126 4.245803 15 H 3.955222 2.771547 4.630029 4.755692 4.410061 16 H 4.477226 3.500624 4.271624 4.801080 5.182267 17 C 4.102642 3.766988 2.503894 3.574516 5.080819 18 H 4.791074 4.262700 3.511540 4.465207 5.703029 19 H 4.744262 4.614654 2.769401 3.943768 5.730117 6 7 8 9 10 6 H 0.000000 7 H 2.502991 0.000000 8 H 4.323075 4.851817 0.000000 9 O 3.151992 2.012361 3.674330 0.000000 10 O 5.282530 4.403306 3.027248 2.611551 0.000000 11 S 3.991836 3.580126 2.486261 1.701714 1.455873 12 C 3.325141 2.225827 3.462712 2.410624 3.457368 13 C 3.859066 3.488445 2.191558 2.943140 2.960088 14 C 5.084489 4.688932 2.663428 4.181308 3.552888 15 H 5.735079 5.614297 2.481275 4.877549 3.815113 16 H 5.709039 5.013759 3.743834 4.789151 4.239726 17 C 4.229938 2.693952 4.661630 3.421741 4.388569 18 H 5.157229 3.775771 4.987863 4.333721 4.807597 19 H 4.392415 2.502209 5.587540 3.717198 5.079399 11 12 13 14 15 11 S 0.000000 12 C 3.043869 0.000000 13 C 2.679702 1.484361 0.000000 14 C 3.695667 2.502270 1.335330 0.000000 15 H 4.045300 3.496956 2.132041 1.079905 0.000000 16 H 4.540042 2.799963 2.130846 1.080686 1.801340 17 C 4.238306 1.333306 2.506981 3.026854 4.106450 18 H 4.893779 2.129841 2.809174 2.822243 3.857777 19 H 4.863099 2.130733 3.500626 4.107331 5.186665 16 17 18 19 16 H 0.000000 17 C 2.818822 0.000000 18 H 2.242274 1.082007 0.000000 19 H 3.856469 1.081024 1.804186 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341282 -0.990538 1.702555 2 6 0 0.460300 0.396765 1.164793 3 6 0 -0.470148 -1.399919 -0.530603 4 6 0 -0.153760 -1.910868 0.859454 5 1 0 0.647583 -1.180049 2.724005 6 1 0 -0.314001 -2.954711 1.082921 7 1 0 -0.835147 -2.172315 -1.236826 8 1 0 0.854026 1.128033 1.892796 9 8 0 0.781279 -0.979774 -1.115951 10 8 0 1.575348 1.506383 -1.022814 11 16 0 1.632454 0.245448 -0.297316 12 6 0 -1.379549 -0.179820 -0.407430 13 6 0 -0.844906 0.829060 0.541067 14 6 0 -1.422075 2.000572 0.819534 15 1 0 -1.007835 2.722372 1.507724 16 1 0 -2.344681 2.332459 0.365079 17 6 0 -2.518264 -0.073800 -1.092845 18 1 0 -3.177297 0.781572 -1.023911 19 1 0 -2.872207 -0.826103 -1.783770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589940 1.1201648 0.9672829 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8107281491 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001186 0.001068 -0.002393 Ang= 0.33 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) = -0.323570567497E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076297 -0.000089589 0.000002141 2 6 0.000130633 0.000044230 -0.000184716 3 6 -0.000019165 0.000009347 -0.000001136 4 6 0.000072085 -0.000021864 0.000040737 5 1 -0.000001383 0.000007896 -0.000007360 6 1 -0.000006047 0.000005631 0.000004583 7 1 -0.000025676 -0.000007611 0.000012337 8 1 0.000035176 0.000012701 -0.000020804 9 8 -0.000061270 0.000001681 -0.000073900 10 8 -0.000044464 -0.000040402 -0.000003835 11 16 -0.000009587 0.000077135 0.000226121 12 6 0.000006752 -0.000047722 0.000050609 13 6 -0.000044227 -0.000009800 0.000022935 14 6 0.000015169 0.000014493 -0.000022607 15 1 -0.000007261 -0.000001503 0.000005640 16 1 -0.000015534 -0.000010025 0.000020416 17 6 0.000090057 0.000076506 -0.000104783 18 1 -0.000019138 -0.000000925 0.000015076 19 1 -0.000019822 -0.000020179 0.000018546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226121 RMS 0.000056761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185709 RMS 0.000027108 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.43D-06 DEPred=-2.67D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3408D-02 Trust test= 1.28D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00378 0.01210 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03279 0.04952 0.05275 0.05326 0.06999 Eigenvalues --- 0.07803 0.08419 0.10462 0.11244 0.12621 Eigenvalues --- 0.13513 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18474 0.20727 0.23256 Eigenvalues --- 0.24998 0.25030 0.28358 0.28665 0.29797 Eigenvalues --- 0.31380 0.32228 0.32773 0.33206 0.34095 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51628 0.58396 0.59009 Eigenvalues --- 0.92974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.60634510D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39230 -0.39151 -0.00078 Iteration 1 RMS(Cart)= 0.00396835 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00009 0.00021 0.00012 0.00033 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R5 3.55279 -0.00019 -0.00028 -0.00072 -0.00100 3.55178 R6 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R7 2.86181 0.00003 0.00010 0.00012 0.00023 2.86204 R8 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R9 2.72882 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R10 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R11 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R12 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R13 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75102 R14 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R15 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R16 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R17 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R20 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A5 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A6 1.92413 -0.00001 -0.00072 -0.00044 -0.00117 1.92296 A7 1.92160 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A8 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A9 1.81393 0.00001 0.00104 0.00043 0.00147 1.81540 A10 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A11 1.86417 0.00000 -0.00018 -0.00008 -0.00026 1.86391 A12 1.89655 0.00002 -0.00007 0.00052 0.00045 1.89700 A13 1.80273 0.00002 -0.00007 0.00027 0.00021 1.80293 A14 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A15 1.89272 -0.00004 0.00022 -0.00055 -0.00033 1.89240 A16 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A17 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A18 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A19 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 A20 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A21 1.86856 -0.00003 0.00044 -0.00005 0.00040 1.86895 A22 1.94361 -0.00003 -0.00055 -0.00054 -0.00109 1.94252 A23 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A24 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A25 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A26 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A27 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A28 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A29 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A30 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A31 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A32 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A33 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A34 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 D1 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D2 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D3 0.88391 0.00001 0.00050 0.00046 0.00096 0.88487 D4 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D5 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08965 D6 -2.25166 0.00000 0.00067 0.00064 0.00132 -2.25034 D7 0.03581 -0.00002 0.00044 0.00012 0.00056 0.03637 D8 -3.13326 0.00000 0.00026 0.00040 0.00065 -3.13261 D9 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D10 0.00187 0.00000 0.00007 0.00020 0.00027 0.00213 D11 0.93964 0.00000 -0.00014 -0.00045 -0.00059 0.93905 D12 2.94493 -0.00003 -0.00059 -0.00099 -0.00158 2.94335 D13 3.08569 0.00001 -0.00013 -0.00043 -0.00055 3.08513 D14 -1.19221 -0.00002 -0.00057 -0.00097 -0.00154 -1.19375 D15 -1.08025 0.00000 0.00030 -0.00025 0.00005 -1.08020 D16 0.92504 -0.00003 -0.00015 -0.00080 -0.00094 0.92410 D17 -0.86616 -0.00001 -0.00193 -0.00210 -0.00403 -0.87019 D18 2.28776 0.00000 -0.00317 -0.00217 -0.00534 2.28243 D19 -3.11489 -0.00002 -0.00166 -0.00179 -0.00345 -3.11834 D20 0.03904 -0.00001 -0.00290 -0.00187 -0.00477 0.03427 D21 1.08538 0.00001 -0.00191 -0.00174 -0.00365 1.08173 D22 -2.04388 0.00002 -0.00314 -0.00181 -0.00496 -2.04884 D23 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D24 -0.02070 0.00000 -0.00010 -0.00003 -0.00013 -0.02083 D25 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D26 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D27 -0.92935 0.00002 -0.00026 0.00043 0.00017 -0.92919 D28 2.23767 0.00001 -0.00010 0.00018 0.00008 2.23776 D29 -1.04077 0.00000 -0.00043 -0.00056 -0.00099 -1.04176 D30 3.12410 0.00000 -0.00045 -0.00050 -0.00096 3.12314 D31 1.00035 0.00002 -0.00049 -0.00028 -0.00077 0.99957 D32 0.88619 -0.00002 -0.00119 -0.00204 -0.00323 0.88296 D33 -2.25460 -0.00003 -0.00139 -0.00316 -0.00455 -2.25915 D34 -3.13475 -0.00001 -0.00110 -0.00186 -0.00296 -3.13771 D35 0.00764 -0.00002 -0.00130 -0.00299 -0.00428 0.00336 D36 -1.13401 -0.00002 -0.00105 -0.00193 -0.00299 -1.13700 D37 2.00838 -0.00003 -0.00125 -0.00306 -0.00431 2.00407 D38 0.05972 -0.00002 0.00043 0.00072 0.00115 0.06087 D39 -1.88437 0.00001 0.00005 0.00087 0.00092 -1.88345 D40 -0.01100 0.00003 0.00218 0.00277 0.00495 -0.00605 D41 3.11790 0.00002 0.00346 0.00284 0.00630 3.12420 D42 3.12975 0.00004 0.00239 0.00394 0.00633 3.13608 D43 -0.02453 0.00003 0.00366 0.00401 0.00768 -0.01685 D44 -3.13885 -0.00001 0.00067 -0.00045 0.00022 -3.13863 D45 -0.01175 0.00003 -0.00029 0.00209 0.00180 -0.00996 D46 0.00365 -0.00002 0.00044 -0.00172 -0.00128 0.00237 D47 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13104 D48 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D49 3.11784 0.00002 0.00033 0.00137 0.00170 3.11954 D50 -3.13149 0.00000 -0.00026 -0.00067 -0.00094 -3.13242 D51 -0.00983 0.00003 -0.00107 0.00129 0.00022 -0.00961 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012497 0.001800 NO RMS Displacement 0.003969 0.001200 NO Predicted change in Energy=-9.891501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121626 -1.250030 1.566340 2 6 0 0.425865 0.171847 1.228408 3 6 0 -0.678400 -1.241757 -0.708130 4 6 0 -0.463278 -1.975102 0.599432 5 1 0 0.376309 -1.615568 2.553534 6 1 0 -0.758365 -3.010757 0.673877 7 1 0 -1.119241 -1.856956 -1.517938 8 1 0 0.889825 0.740213 2.053918 9 8 0 0.630059 -0.907887 -1.219387 10 8 0 1.722820 1.421129 -0.775750 11 16 0 1.605812 0.076017 -0.231437 12 6 0 -1.430723 0.055815 -0.423282 13 6 0 -0.800778 0.846780 0.663389 14 6 0 -1.238179 2.029352 1.102993 15 1 0 -0.756679 2.589538 1.890717 16 1 0 -2.102626 2.533389 0.694897 17 6 0 -2.526648 0.401417 -1.099447 18 1 0 -3.074837 1.316362 -0.917443 19 1 0 -2.952733 -0.196483 -1.892924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492813 0.000000 3 C 2.411083 2.639670 0.000000 4 C 1.342666 2.407400 1.514527 0.000000 5 H 1.083067 2.225593 3.448274 2.157008 0.000000 6 H 2.161258 3.440767 2.246263 1.079444 2.601374 7 H 3.379479 3.747774 1.108422 2.219798 4.344170 8 H 2.188362 1.104430 3.743854 3.364425 2.462320 9 O 2.852339 2.683137 1.443924 2.375381 3.847094 10 O 3.896703 2.694336 3.586278 4.266677 4.703057 11 S 2.682016 1.879522 2.679811 3.029615 3.482700 12 C 2.841410 2.487662 1.526702 2.471137 3.862683 13 C 2.462267 1.509780 2.501605 2.842713 3.319841 14 C 3.580237 2.497017 3.780697 4.109708 4.242179 15 H 3.952078 2.771695 4.630222 4.752835 4.405214 16 H 4.474479 3.500683 4.271842 4.798236 5.178175 17 C 4.104515 3.766822 2.503831 3.576525 5.083272 18 H 4.793007 4.262570 3.511509 4.467089 5.705637 19 H 4.746383 4.614467 2.769283 3.946228 5.733002 6 7 8 9 10 6 H 0.000000 7 H 2.503106 0.000000 8 H 4.323288 4.851782 0.000000 9 O 3.151861 2.012440 3.673995 0.000000 10 O 5.281980 4.401590 3.027300 2.610605 0.000000 11 S 3.992130 3.580137 2.485285 1.701825 1.455780 12 C 3.325611 2.225755 3.462638 2.410254 3.454439 13 C 3.857785 3.488523 2.191590 2.944656 2.961342 14 C 5.081049 4.689010 2.663557 4.184631 3.559091 15 H 5.730970 5.614418 2.481453 4.881370 3.824022 16 H 5.704826 5.013862 3.743952 4.793165 4.246642 17 C 4.232545 2.693729 4.661628 3.419570 4.382074 18 H 5.159680 3.775565 4.987933 4.331825 4.800893 19 H 4.395891 2.501895 5.587505 3.714317 5.072036 11 12 13 14 15 11 S 0.000000 12 C 3.042656 0.000000 13 C 2.680759 1.484355 0.000000 14 C 3.699257 2.502286 1.335308 0.000000 15 H 4.050023 3.496953 2.132014 1.079889 0.000000 16 H 4.544148 2.800027 2.130833 1.080678 1.801309 17 C 4.235157 1.333301 2.506903 3.026725 4.106305 18 H 4.890556 2.129856 2.809071 2.822026 3.857538 19 H 4.859540 2.130732 3.500578 4.107257 5.186570 16 17 18 19 16 H 0.000000 17 C 2.818646 0.000000 18 H 2.241872 1.082017 0.000000 19 H 3.856384 1.081036 1.804209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344615 -0.986266 1.704256 2 6 0 0.458389 0.400737 1.164098 3 6 0 -0.463827 -1.402448 -0.528799 4 6 0 -0.146587 -1.909810 0.862508 5 1 0 0.651029 -1.172802 2.726190 6 1 0 -0.303385 -2.953775 1.087784 7 1 0 -0.825576 -2.177427 -1.233883 8 1 0 0.849274 1.134935 1.890684 9 8 0 0.786587 -0.978935 -1.113623 10 8 0 1.568491 1.510279 -1.025887 11 16 0 1.631602 0.251853 -0.296727 12 6 0 -1.377412 -0.185131 -0.409132 13 6 0 -0.849416 0.825809 0.540884 14 6 0 -1.434795 1.992571 0.822029 15 1 0 -1.025688 2.715651 1.511918 16 1 0 -2.360210 2.318601 0.369064 17 6 0 -2.513295 -0.082248 -1.099696 18 1 0 -3.175160 0.771167 -1.033539 19 1 0 -2.862573 -0.836044 -1.791387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584568 1.1196922 0.9681560 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8158574694 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000411 0.000468 -0.002141 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582891156E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032428 -0.000028011 0.000037891 2 6 0.000092447 -0.000026822 -0.000078210 3 6 -0.000036398 -0.000028101 0.000053899 4 6 0.000020583 -0.000013221 -0.000027690 5 1 0.000003393 0.000010454 -0.000000006 6 1 0.000001832 -0.000002420 -0.000005726 7 1 -0.000017755 -0.000011813 0.000024599 8 1 0.000009373 0.000004130 0.000018802 9 8 -0.000019853 -0.000017865 -0.000098853 10 8 -0.000011833 0.000080003 -0.000013955 11 16 -0.000002535 0.000001004 0.000131218 12 6 0.000015634 -0.000027702 0.000015246 13 6 -0.000027812 0.000010988 -0.000021928 14 6 -0.000008561 0.000002046 0.000017473 15 1 0.000009542 0.000011731 -0.000008396 16 1 0.000000348 0.000003692 -0.000001016 17 6 -0.000006364 0.000013122 -0.000021540 18 1 0.000006724 0.000018300 -0.000014146 19 1 0.000003661 0.000000485 -0.000007663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131218 RMS 0.000033979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086206 RMS 0.000021722 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-06 DEPred=-9.89D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9848D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03579 0.04958 0.05272 0.05339 0.06944 Eigenvalues --- 0.07974 0.08377 0.10616 0.11391 0.12932 Eigenvalues --- 0.14092 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.18221 0.20717 0.22113 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31232 0.32363 0.32781 0.33251 0.33752 Eigenvalues --- 0.35618 0.35752 0.35872 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51918 0.58390 0.59048 Eigenvalues --- 0.94218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29461397D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37352 -0.25152 -0.27777 0.15578 Iteration 1 RMS(Cart)= 0.00243166 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R5 3.55178 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R6 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R7 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R8 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R9 2.72862 0.00004 -0.00011 0.00018 0.00008 2.72870 R10 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R11 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R12 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R13 2.75102 0.00008 -0.00008 0.00012 0.00005 2.75107 R14 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R15 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R16 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R19 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R20 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A5 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A6 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A7 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A8 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A9 1.81540 -0.00003 0.00033 -0.00001 0.00032 1.81573 A10 2.00259 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A11 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A12 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A13 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A14 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A15 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A16 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A17 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A18 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A19 2.03499 -0.00003 -0.00010 -0.00024 -0.00035 2.03464 A20 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A21 1.86895 -0.00004 -0.00009 0.00007 -0.00001 1.86894 A22 1.94252 0.00001 -0.00045 0.00006 -0.00039 1.94213 A23 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A24 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A25 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A26 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A27 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A28 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A29 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A30 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A31 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A32 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A33 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A34 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97301 D1 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D2 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05813 D3 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88543 D4 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 D5 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D6 -2.25034 -0.00001 0.00032 0.00019 0.00051 -2.24983 D7 0.03637 -0.00001 0.00013 -0.00013 -0.00001 0.03637 D8 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D9 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D10 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D11 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93846 D12 2.94335 0.00000 -0.00076 -0.00019 -0.00095 2.94240 D13 3.08513 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D14 -1.19375 0.00000 -0.00064 -0.00023 -0.00087 -1.19462 D15 -1.08020 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D16 0.92410 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D17 -0.87019 0.00001 -0.00127 -0.00084 -0.00211 -0.87230 D18 2.28243 0.00001 -0.00101 -0.00103 -0.00204 2.28039 D19 -3.11834 0.00001 -0.00134 -0.00033 -0.00167 -3.12001 D20 0.03427 0.00001 -0.00107 -0.00052 -0.00159 0.03268 D21 1.08173 0.00004 -0.00109 -0.00060 -0.00170 1.08003 D22 -2.04884 0.00004 -0.00083 -0.00079 -0.00162 -2.05046 D23 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D24 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D25 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D26 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D27 -0.92919 0.00002 0.00019 0.00033 0.00052 -0.92867 D28 2.23776 0.00001 0.00012 0.00034 0.00046 2.23822 D29 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04241 D30 3.12314 0.00001 -0.00043 -0.00005 -0.00048 3.12266 D31 0.99957 0.00003 -0.00028 0.00002 -0.00026 0.99931 D32 0.88296 -0.00002 -0.00116 -0.00092 -0.00208 0.88088 D33 -2.25915 -0.00002 -0.00261 -0.00141 -0.00402 -2.26318 D34 -3.13771 -0.00001 -0.00092 -0.00109 -0.00200 -3.13971 D35 0.00336 -0.00002 -0.00237 -0.00158 -0.00394 -0.00059 D36 -1.13700 -0.00003 -0.00103 -0.00103 -0.00206 -1.13906 D37 2.00407 -0.00004 -0.00248 -0.00152 -0.00400 2.00007 D38 0.06087 0.00000 0.00047 0.00034 0.00081 0.06168 D39 -1.88345 0.00003 0.00064 0.00022 0.00086 -1.88259 D40 -0.00605 0.00001 0.00166 0.00113 0.00280 -0.00326 D41 3.12420 0.00001 0.00139 0.00133 0.00272 3.12692 D42 3.13608 0.00002 0.00318 0.00164 0.00482 3.14091 D43 -0.01685 0.00002 0.00291 0.00184 0.00475 -0.01210 D44 -3.13863 0.00002 0.00086 0.00089 0.00175 -3.13688 D45 -0.00996 0.00000 0.00106 0.00008 0.00114 -0.00882 D46 0.00237 0.00001 -0.00080 0.00034 -0.00046 0.00191 D47 3.13104 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D48 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D49 3.11954 0.00000 -0.00004 0.00025 0.00021 3.11974 D50 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13189 D51 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007646 0.001800 NO RMS Displacement 0.002432 0.001200 NO Predicted change in Energy=-3.418384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122623 -1.249693 1.566794 2 6 0 0.426539 0.172065 1.227736 3 6 0 -0.679346 -1.242612 -0.707022 4 6 0 -0.463087 -1.975243 0.600758 5 1 0 0.378230 -1.614595 2.553968 6 1 0 -0.758159 -3.010844 0.675972 7 1 0 -1.121181 -1.858407 -1.515826 8 1 0 0.891349 0.740864 2.052526 9 8 0 0.628719 -0.909153 -1.219666 10 8 0 1.719883 1.420951 -0.778632 11 16 0 1.604791 0.076161 -0.233053 12 6 0 -1.430787 0.055675 -0.423018 13 6 0 -0.801240 0.846287 0.664154 14 6 0 -1.239708 2.027914 1.105227 15 1 0 -0.758151 2.588033 1.892961 16 1 0 -2.105067 2.531318 0.698286 17 6 0 -2.524536 0.403201 -1.101754 18 1 0 -3.071186 1.319428 -0.921489 19 1 0 -2.949856 -0.194031 -1.896157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.411109 2.639618 0.000000 4 C 1.342648 2.407378 1.514531 0.000000 5 H 1.083051 2.225618 3.448318 2.157060 0.000000 6 H 2.161248 3.440765 2.246225 1.079442 2.601492 7 H 3.379368 3.747717 1.108415 2.219609 4.344065 8 H 2.188423 1.104472 3.743844 3.364427 2.462300 9 O 2.852448 2.683223 1.443964 2.375402 3.847168 10 O 3.896743 2.694062 3.585526 4.266405 4.703275 11 S 2.682193 1.879197 2.679756 3.029789 3.482900 12 C 2.841905 2.487608 1.526720 2.471678 3.863261 13 C 2.461994 1.509848 2.501696 2.842428 3.319410 14 C 3.579343 2.497111 3.780819 4.108880 4.240807 15 H 3.950986 2.771807 4.630331 4.751877 4.403450 16 H 4.473584 3.500774 4.272016 4.797364 5.176766 17 C 4.106173 3.766801 2.503845 3.578424 5.085455 18 H 4.795035 4.262592 3.511545 4.469259 5.708394 19 H 4.748324 4.614410 2.769256 3.948585 5.735658 6 7 8 9 10 6 H 0.000000 7 H 2.502773 0.000000 8 H 4.323320 4.851765 0.000000 9 O 3.151822 2.012696 3.674067 0.000000 10 O 5.281797 4.401055 3.027283 2.610466 0.000000 11 S 3.992425 3.580360 2.484895 1.702047 1.455803 12 C 3.326221 2.225712 3.462675 2.409794 3.452125 13 C 3.857390 3.488559 2.191700 2.945357 2.961070 14 C 5.079885 4.689078 2.663696 4.185989 3.560409 15 H 5.729615 5.614485 2.481600 4.882843 3.826244 16 H 5.703527 5.013981 3.744088 4.794681 4.247876 17 C 4.235103 2.693646 4.661734 3.417483 4.376678 18 H 5.162677 3.775499 4.988104 4.329525 4.794274 19 H 4.399297 2.501769 5.587574 3.711500 5.065915 11 12 13 14 15 11 S 0.000000 12 C 3.041585 0.000000 13 C 2.680869 1.484365 0.000000 14 C 3.700204 2.502352 1.335306 0.000000 15 H 4.051288 3.497003 2.132018 1.079887 0.000000 16 H 4.545133 2.800139 2.130835 1.080677 1.801291 17 C 4.232368 1.333320 2.506891 3.026753 4.106327 18 H 4.887169 2.129895 2.809054 2.822027 3.857541 19 H 4.856308 2.130742 3.500572 4.107304 5.186605 16 17 18 19 16 H 0.000000 17 C 2.818684 0.000000 18 H 2.241815 1.082033 0.000000 19 H 3.856466 1.081046 1.804234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347969 -0.985627 1.704478 2 6 0 0.458067 0.401663 1.164084 3 6 0 -0.460458 -1.403883 -0.528222 4 6 0 -0.141338 -1.910374 0.862976 5 1 0 0.655359 -1.171241 2.726271 6 1 0 -0.295534 -2.954706 1.088340 7 1 0 -0.820903 -2.179939 -1.232779 8 1 0 0.847626 1.136861 1.890435 9 8 0 0.788716 -0.977487 -1.113701 10 8 0 1.562499 1.514152 -1.026935 11 16 0 1.630448 0.256206 -0.297335 12 6 0 -1.376409 -0.188271 -0.409088 13 6 0 -0.851641 0.823122 0.542248 14 6 0 -1.441008 1.987362 0.825503 15 1 0 -1.033901 2.711018 1.515968 16 1 0 -2.367919 2.310720 0.373687 17 6 0 -2.510442 -0.086067 -1.102822 18 1 0 -3.173158 0.766835 -1.038312 19 1 0 -2.856910 -0.839717 -1.796099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576679 1.1198707 0.9688667 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224870588 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000195 -0.000036 -0.001295 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587816656E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005334 0.000001465 0.000018265 2 6 0.000019375 -0.000030486 -0.000001006 3 6 -0.000036305 -0.000025428 0.000061911 4 6 -0.000000260 0.000008219 -0.000031411 5 1 -0.000000921 0.000005180 0.000001470 6 1 0.000003365 -0.000006124 -0.000003817 7 1 -0.000003958 -0.000004422 0.000011225 8 1 -0.000006570 0.000000057 0.000015185 9 8 -0.000003274 -0.000012171 -0.000047063 10 8 0.000002493 0.000081519 -0.000011150 11 16 -0.000002275 -0.000038963 0.000035508 12 6 0.000018445 -0.000000528 -0.000014800 13 6 -0.000009336 0.000011100 -0.000029266 14 6 0.000008688 -0.000000434 0.000002737 15 1 0.000002093 0.000003117 0.000000179 16 1 -0.000003614 -0.000000932 0.000002356 17 6 0.000012528 0.000013689 -0.000017651 18 1 -0.000001182 0.000001284 0.000001829 19 1 -0.000004627 -0.000006142 0.000005498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081519 RMS 0.000020295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079678 RMS 0.000013279 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.93D-07 DEPred=-3.42D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00246 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03750 0.04960 0.05281 0.05394 0.06937 Eigenvalues --- 0.08021 0.08233 0.10619 0.11449 0.12225 Eigenvalues --- 0.13619 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20636 0.21733 Eigenvalues --- 0.25011 0.25047 0.28145 0.28692 0.29758 Eigenvalues --- 0.31309 0.32186 0.32782 0.33181 0.33625 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37607 0.51868 0.58405 0.59068 Eigenvalues --- 0.94144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.27654392D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53504 -0.54906 -0.17430 0.23567 -0.04735 Iteration 1 RMS(Cart)= 0.00076964 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R5 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R6 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R7 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R8 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R9 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R10 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R11 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R12 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R13 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R14 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R15 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R16 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R17 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R20 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A5 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A6 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A7 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A8 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A9 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A10 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A11 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A12 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A13 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A14 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A15 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A16 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A17 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A18 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A19 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A20 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A21 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A22 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A23 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A24 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A25 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A26 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A27 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A28 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A29 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A32 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A33 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A34 1.97301 0.00000 0.00001 0.00001 0.00002 1.97303 D1 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D2 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D3 0.88543 -0.00001 0.00011 -0.00011 0.00000 0.88543 D4 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D5 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D6 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D7 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D8 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D9 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D10 0.00223 0.00000 0.00000 -0.00018 -0.00017 0.00206 D11 0.93846 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D12 2.94240 0.00001 -0.00021 -0.00001 -0.00022 2.94217 D13 3.08463 0.00000 -0.00022 0.00000 -0.00022 3.08441 D14 -1.19462 0.00001 -0.00021 0.00006 -0.00014 -1.19477 D15 -1.08057 -0.00002 -0.00027 -0.00009 -0.00035 -1.08093 D16 0.92336 0.00000 -0.00025 -0.00003 -0.00027 0.92309 D17 -0.87230 0.00001 -0.00040 -0.00006 -0.00046 -0.87277 D18 2.28039 0.00000 -0.00010 -0.00033 -0.00043 2.27996 D19 -3.12001 0.00001 -0.00019 -0.00011 -0.00030 -3.12031 D20 0.03268 0.00000 0.00011 -0.00038 -0.00027 0.03241 D21 1.08003 0.00002 -0.00020 -0.00009 -0.00029 1.07974 D22 -2.05046 0.00002 0.00010 -0.00036 -0.00026 -2.05072 D23 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D24 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D25 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D26 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D27 -0.92867 0.00001 0.00034 0.00004 0.00037 -0.92829 D28 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D29 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D30 3.12266 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D31 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D32 0.88088 -0.00001 -0.00063 -0.00020 -0.00083 0.88005 D33 -2.26318 -0.00001 -0.00128 -0.00007 -0.00134 -2.26452 D34 -3.13971 -0.00001 -0.00067 -0.00006 -0.00073 -3.14044 D35 -0.00059 0.00000 -0.00132 0.00007 -0.00125 -0.00183 D36 -1.13906 -0.00003 -0.00068 -0.00020 -0.00088 -1.13994 D37 2.00007 -0.00002 -0.00133 -0.00006 -0.00140 1.99867 D38 0.06168 0.00000 0.00024 0.00011 0.00035 0.06203 D39 -1.88259 0.00002 0.00034 0.00017 0.00051 -1.88207 D40 -0.00326 0.00000 0.00064 0.00021 0.00085 -0.00240 D41 3.12692 0.00001 0.00033 0.00048 0.00081 3.12773 D42 3.14091 0.00000 0.00132 0.00007 0.00139 -3.14089 D43 -0.01210 0.00000 0.00101 0.00034 0.00135 -0.01075 D44 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D45 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D46 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D47 3.12997 0.00001 -0.00016 0.00024 0.00007 3.13004 D48 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D49 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D50 -3.13189 0.00000 0.00019 0.00003 0.00022 -3.13166 D51 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002773 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-7.340578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122966 -1.249736 1.566976 2 6 0 0.426661 0.171992 1.227643 3 6 0 -0.679742 -1.242973 -0.706567 4 6 0 -0.462968 -1.975407 0.601168 5 1 0 0.378901 -1.614451 2.554130 6 1 0 -0.757825 -3.011071 0.676505 7 1 0 -1.121935 -1.859015 -1.514970 8 1 0 0.891565 0.740875 2.052356 9 8 0 0.628134 -0.909469 -1.219833 10 8 0 1.718416 1.421413 -0.779149 11 16 0 1.604242 0.076451 -0.233617 12 6 0 -1.430764 0.055637 -0.423006 13 6 0 -0.801329 0.846125 0.664316 14 6 0 -1.239929 2.027569 1.105746 15 1 0 -0.758279 2.587644 1.893461 16 1 0 -2.105503 2.530877 0.699136 17 6 0 -2.523779 0.403809 -1.102600 18 1 0 -3.069933 1.320447 -0.922882 19 1 0 -2.949069 -0.193398 -1.897045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 H 1.083048 2.225585 3.448313 2.157103 0.000000 6 H 2.161257 3.440734 2.246142 1.079452 2.601570 7 H 3.379260 3.747675 1.108404 2.219420 4.343949 8 H 2.188349 1.104498 3.743837 3.364357 2.462147 9 O 2.852592 2.683335 1.444024 2.375452 3.847325 10 O 3.896768 2.693863 3.585440 4.266392 4.703352 11 S 2.682366 1.879124 2.679766 3.029909 3.483123 12 C 2.842201 2.487611 1.526705 2.471983 3.863602 13 C 2.462062 1.509885 2.501687 2.842450 3.319454 14 C 3.579238 2.497108 3.780838 4.108782 4.240606 15 H 3.950781 2.771781 4.630329 4.751701 4.403097 16 H 4.473506 3.500787 4.272088 4.797303 5.176583 17 C 4.106837 3.766812 2.503839 3.579167 5.086315 18 H 4.795814 4.262613 3.511542 4.470083 5.709439 19 H 4.748967 4.614405 2.769241 3.949344 5.736526 6 7 8 9 10 6 H 0.000000 7 H 2.502474 0.000000 8 H 4.323258 4.851745 0.000000 9 O 3.151779 2.012830 3.674270 0.000000 10 O 5.281819 4.401162 3.027249 2.610733 0.000000 11 S 3.992553 3.580494 2.484963 1.702189 1.455872 12 C 3.326631 2.225681 3.462684 2.409445 3.451016 13 C 3.857461 3.488533 2.191717 2.945420 2.960348 14 C 5.079820 4.689096 2.663629 4.186189 3.559784 15 H 5.729450 5.614484 2.481489 4.883088 3.825828 16 H 5.703502 5.014063 3.744026 4.794914 4.247186 17 C 4.236180 2.693621 4.661753 3.416578 4.374512 18 H 5.163906 3.775479 4.988127 4.328557 4.791570 19 H 4.400454 2.501736 5.587585 3.710493 5.063864 11 12 13 14 15 11 S 0.000000 12 C 3.040981 0.000000 13 C 2.680570 1.484362 0.000000 14 C 3.700009 2.502402 1.335305 0.000000 15 H 4.051180 3.497044 2.132027 1.079892 0.000000 16 H 4.544936 2.800230 2.130838 1.080680 1.801291 17 C 4.231177 1.333325 2.506885 3.026823 4.106399 18 H 4.885747 2.129905 2.809046 2.822103 3.857632 19 H 4.855147 2.130741 3.500566 4.107384 5.186684 16 17 18 19 16 H 0.000000 17 C 2.818798 0.000000 18 H 2.241920 1.082038 0.000000 19 H 3.856609 1.081050 1.804253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349393 -0.986057 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.459718 -1.404293 -0.528133 4 6 0 -0.139613 -1.910895 0.862732 5 1 0 0.657330 -1.171668 2.725933 6 1 0 -0.292871 -2.955437 1.087809 7 1 0 -0.820059 -2.180529 -1.232528 8 1 0 0.847543 1.136669 1.890729 9 8 0 0.788906 -0.976903 -1.114206 10 8 0 1.560081 1.515807 -1.026938 11 16 0 1.629879 0.257550 -0.297910 12 6 0 -1.376085 -0.189024 -0.408880 13 6 0 -0.851960 0.822206 0.542980 14 6 0 -1.442162 1.985794 0.827169 15 1 0 -1.035348 2.709399 1.517869 16 1 0 -2.369539 2.308652 0.375945 17 6 0 -2.509635 -0.086669 -1.103389 18 1 0 -3.172469 0.766161 -1.039056 19 1 0 -2.855665 -0.840237 -1.796980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572617 1.1201247 0.9691572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268306830 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000129 -0.000358 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) = -0.323588812901E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003638 0.000006900 0.000001652 2 6 -0.000001885 -0.000008553 0.000015774 3 6 -0.000015735 -0.000003751 0.000016679 4 6 0.000001534 0.000006333 -0.000008006 5 1 -0.000000856 -0.000000526 -0.000000474 6 1 0.000000979 -0.000003431 0.000001095 7 1 -0.000000782 -0.000001369 -0.000002756 8 1 -0.000002379 -0.000000545 0.000000812 9 8 0.000019379 0.000001675 0.000000504 10 8 0.000002781 0.000025742 -0.000002075 11 16 0.000001236 -0.000027979 -0.000014331 12 6 -0.000002468 0.000003393 0.000001038 13 6 -0.000008729 0.000005752 -0.000013495 14 6 0.000003929 -0.000002424 -0.000001081 15 1 -0.000001501 -0.000001318 0.000001395 16 1 -0.000000719 -0.000000687 0.000000263 17 6 -0.000002603 -0.000000410 0.000005089 18 1 0.000003265 0.000001193 -0.000002015 19 1 0.000000914 0.000000006 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027979 RMS 0.000007836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024777 RMS 0.000003957 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.96D-08 DEPred=-7.34D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.04D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02995 Eigenvalues --- 0.03853 0.04960 0.05279 0.05323 0.07017 Eigenvalues --- 0.07157 0.08248 0.09999 0.11240 0.11811 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17900 0.20685 0.22402 Eigenvalues --- 0.24955 0.25056 0.28109 0.28695 0.29817 Eigenvalues --- 0.31375 0.31940 0.32793 0.33195 0.33907 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37627 0.51680 0.58429 0.59220 Eigenvalues --- 0.91254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.11138129D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09786 -0.09024 -0.03516 0.03141 -0.00387 Iteration 1 RMS(Cart)= 0.00008191 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R5 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R6 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R7 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R8 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R9 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R10 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R11 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R12 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R13 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R14 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R15 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R16 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A5 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A6 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A7 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A8 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A9 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A10 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A11 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A12 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A13 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A14 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A15 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A16 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A17 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A18 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A19 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A20 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A21 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A22 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A23 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A24 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A25 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A26 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A27 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A28 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 D1 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D2 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D3 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D4 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D5 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D6 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D9 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D12 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D13 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D14 -1.19477 0.00000 0.00002 0.00004 0.00005 -1.19471 D15 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D16 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D17 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D18 2.27996 0.00000 0.00006 -0.00011 -0.00006 2.27990 D19 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D20 0.03241 0.00000 0.00006 -0.00011 -0.00005 0.03237 D21 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D22 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D23 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D24 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D25 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D26 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D27 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D28 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D29 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D30 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D31 0.99934 0.00000 0.00002 0.00000 0.00002 0.99935 D32 0.88005 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D33 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D34 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D35 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D36 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D37 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D38 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D39 -1.88207 0.00001 0.00003 0.00005 0.00008 -1.88200 D40 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D41 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D42 -3.14089 0.00000 0.00002 0.00008 0.00011 -3.14078 D43 -0.01075 0.00000 -0.00001 0.00018 0.00018 -0.01057 D44 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D45 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D46 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D47 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D48 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D49 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D50 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D51 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.124096D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8791 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.444 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,11) 1.7022 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6726 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.8221 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1547 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.0632 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0138 -DE/DX = 0.0 ! ! A9 A(11,2,13) 104.0188 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.714 -DE/DX = 0.0 ! ! A11 A(4,3,9) 106.7967 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.7476 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.3239 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3285 -DE/DX = 0.0 ! ! A15 A(9,3,12) 108.3675 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0238 -DE/DX = 0.0 ! ! A19 A(3,9,11) 116.5649 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.9288 -DE/DX = 0.0 ! ! A21 A(2,11,10) 107.0713 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.2816 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3607 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.0535 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.5855 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3586 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.6044 -DE/DX = 0.0 ! ! A28 A(12,13,14) 125.0336 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6087 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4198 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9636 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.3897 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0464 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -60.6176 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.7314 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6584 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 119.7456 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -128.9054 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4918 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3099 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 53.7526 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) 168.5742 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 176.7235 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) -68.455 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -61.9326 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) 52.8889 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -50.006 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 130.6321 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -178.7808 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 1.8572 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 61.8645 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -117.4975 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3835 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1618 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 63.5596 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -114.9856 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -53.1872 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 128.2676 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -59.7407 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 178.9076 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 57.258 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 50.4234 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -129.7475 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -179.9341 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) -0.1051 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -65.3136 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 114.5154 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) 3.5541 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) -107.8349 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -0.1377 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 179.2059 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) -179.9596 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -0.616 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) -179.7087 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.4674 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 0.097 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.3383 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -0.1516 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 178.7576 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) -179.431 -DE/DX = 0.0 ! ! D51 D(12,13,14,16) -0.5218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122966 -1.249736 1.566976 2 6 0 0.426661 0.171992 1.227643 3 6 0 -0.679742 -1.242973 -0.706567 4 6 0 -0.462968 -1.975407 0.601168 5 1 0 0.378901 -1.614451 2.554130 6 1 0 -0.757825 -3.011071 0.676505 7 1 0 -1.121935 -1.859015 -1.514970 8 1 0 0.891565 0.740875 2.052356 9 8 0 0.628134 -0.909469 -1.219833 10 8 0 1.718416 1.421413 -0.779149 11 16 0 1.604242 0.076451 -0.233617 12 6 0 -1.430764 0.055637 -0.423006 13 6 0 -0.801329 0.846125 0.664316 14 6 0 -1.239929 2.027569 1.105746 15 1 0 -0.758279 2.587644 1.893461 16 1 0 -2.105503 2.530877 0.699136 17 6 0 -2.523779 0.403809 -1.102600 18 1 0 -3.069933 1.320447 -0.922882 19 1 0 -2.949069 -0.193398 -1.897045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 H 1.083048 2.225585 3.448313 2.157103 0.000000 6 H 2.161257 3.440734 2.246142 1.079452 2.601570 7 H 3.379260 3.747675 1.108404 2.219420 4.343949 8 H 2.188349 1.104498 3.743837 3.364357 2.462147 9 O 2.852592 2.683335 1.444024 2.375452 3.847325 10 O 3.896768 2.693863 3.585440 4.266392 4.703352 11 S 2.682366 1.879124 2.679766 3.029909 3.483123 12 C 2.842201 2.487611 1.526705 2.471983 3.863602 13 C 2.462062 1.509885 2.501687 2.842450 3.319454 14 C 3.579238 2.497108 3.780838 4.108782 4.240606 15 H 3.950781 2.771781 4.630329 4.751701 4.403097 16 H 4.473506 3.500787 4.272088 4.797303 5.176583 17 C 4.106837 3.766812 2.503839 3.579167 5.086315 18 H 4.795814 4.262613 3.511542 4.470083 5.709439 19 H 4.748967 4.614405 2.769241 3.949344 5.736526 6 7 8 9 10 6 H 0.000000 7 H 2.502474 0.000000 8 H 4.323258 4.851745 0.000000 9 O 3.151779 2.012830 3.674270 0.000000 10 O 5.281819 4.401162 3.027249 2.610733 0.000000 11 S 3.992553 3.580494 2.484963 1.702189 1.455872 12 C 3.326631 2.225681 3.462684 2.409445 3.451016 13 C 3.857461 3.488533 2.191717 2.945420 2.960348 14 C 5.079820 4.689096 2.663629 4.186189 3.559784 15 H 5.729450 5.614484 2.481489 4.883088 3.825828 16 H 5.703502 5.014063 3.744026 4.794914 4.247186 17 C 4.236180 2.693621 4.661753 3.416578 4.374512 18 H 5.163906 3.775479 4.988127 4.328557 4.791570 19 H 4.400454 2.501736 5.587585 3.710493 5.063864 11 12 13 14 15 11 S 0.000000 12 C 3.040981 0.000000 13 C 2.680570 1.484362 0.000000 14 C 3.700009 2.502402 1.335305 0.000000 15 H 4.051180 3.497044 2.132027 1.079892 0.000000 16 H 4.544936 2.800230 2.130838 1.080680 1.801291 17 C 4.231177 1.333325 2.506885 3.026823 4.106399 18 H 4.885747 2.129905 2.809046 2.822103 3.857632 19 H 4.855147 2.130741 3.500566 4.107384 5.186684 16 17 18 19 16 H 0.000000 17 C 2.818798 0.000000 18 H 2.241920 1.082038 0.000000 19 H 3.856609 1.081050 1.804253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349393 -0.986057 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.459718 -1.404293 -0.528133 4 6 0 -0.139613 -1.910895 0.862732 5 1 0 0.657330 -1.171668 2.725933 6 1 0 -0.292871 -2.955437 1.087809 7 1 0 -0.820059 -2.180529 -1.232528 8 1 0 0.847543 1.136669 1.890729 9 8 0 0.788906 -0.976903 -1.114206 10 8 0 1.560081 1.515807 -1.026938 11 16 0 1.629879 0.257550 -0.297910 12 6 0 -1.376085 -0.189024 -0.408880 13 6 0 -0.851960 0.822206 0.542980 14 6 0 -1.442162 1.985794 0.827169 15 1 0 -1.035348 2.709399 1.517869 16 1 0 -2.369539 2.308652 0.375945 17 6 0 -2.509635 -0.086669 -1.103389 18 1 0 -3.172469 0.766161 -1.039056 19 1 0 -2.855665 -0.840237 -1.796980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572617 1.1201247 0.9691572 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156561 4 C -0.250173 5 H 0.149671 6 H 0.164195 7 H 0.148924 8 H 0.178923 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047123 13 C 0.087706 14 C -0.360114 15 H 0.160813 16 H 0.162771 17 C -0.311786 18 H 0.160702 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305485 4 C -0.085979 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047123 13 C 0.087706 14 C -0.036530 17 C 0.005833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268306830D+02 E-N=-6.337255011416D+02 KE=-3.453672786626D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.1229657095,-1.24973569,1.5669764445|C,0.4266609 988,0.1719920072,1.2276426877|C,-0.6797416067,-1.2429733579,-0.7065665 622|C,-0.4629683276,-1.9754070053,0.6011683641|H,0.3789005697,-1.61445 11912,2.5541300623|H,-0.757824506,-3.0110711763,0.6765051277|H,-1.1219 345361,-1.8590152999,-1.5149704274|H,0.8915650667,0.7408754955,2.05235 63988|O,0.6281343755,-0.9094694169,-1.219832824|O,1.7184157273,1.42141 27869,-0.7791491809|S,1.6042423733,0.076451043,-0.2336169383|C,-1.4307 635375,0.0556369529,-0.4230063657|C,-0.8013292798,0.8461252814,0.66431 61352|C,-1.23992938,2.0275694456,1.1057456691|H,-0.7582786539,2.587644 074,1.893461346|H,-2.1055033337,2.5308766968,0.6991356222|C,-2.5237793 586,0.4038091762,-1.1026003151|H,-3.0699332064,1.320446502,-0.92288159 6|H,-2.9490690947,-0.1933983241,-1.8970446481||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0323589|RMSD=6.681e-009|RMSF=7.836e-006|Dipole=-0.40 67213,-0.7352136,1.279309|PG=C01 [X(C8H8O2S1)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:06:40 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1229657095,-1.24973569,1.5669764445 C,0,0.4266609988,0.1719920072,1.2276426877 C,0,-0.6797416067,-1.2429733579,-0.7065665622 C,0,-0.4629683276,-1.9754070053,0.6011683641 H,0,0.3789005697,-1.6144511912,2.5541300623 H,0,-0.757824506,-3.0110711763,0.6765051277 H,0,-1.1219345361,-1.8590152999,-1.5149704274 H,0,0.8915650667,0.7408754955,2.0523563988 O,0,0.6281343755,-0.9094694169,-1.219832824 O,0,1.7184157273,1.4214127869,-0.7791491809 S,0,1.6042423733,0.076451043,-0.2336169383 C,0,-1.4307635375,0.0556369529,-0.4230063657 C,0,-0.8013292798,0.8461252814,0.6643161352 C,0,-1.23992938,2.0275694456,1.1057456691 H,0,-0.7582786539,2.587644074,1.893461346 H,0,-2.1055033337,2.5308766968,0.6991356222 C,0,-2.5237793586,0.4038091762,-1.1026003151 H,0,-3.0699332064,1.320446502,-0.922881596 H,0,-2.9490690947,-0.1933983241,-1.8970446481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8791 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5099 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.444 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.7022 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4559 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4844 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3333 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3353 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.082 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9799 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 104.8221 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 110.1547 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.0632 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.0138 calculate D2E/DX2 analytically ! ! A9 A(11,2,13) 104.0188 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.714 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 106.7967 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.7476 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.3239 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.3285 calculate D2E/DX2 analytically ! ! A15 A(9,3,12) 108.3675 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9744 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9837 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0238 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 116.5649 calculate D2E/DX2 analytically ! ! A20 A(2,11,9) 96.9288 calculate D2E/DX2 analytically ! ! A21 A(2,11,10) 107.0713 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 111.2816 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 112.3607 calculate D2E/DX2 analytically ! ! A24 A(3,12,17) 122.0535 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 125.5855 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.3586 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 122.6044 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 125.0336 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 123.6087 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 123.4198 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9636 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 123.3897 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 123.5601 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0464 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.9784 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -60.6176 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.7314 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6584 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 119.7456 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -128.9054 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.4918 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.3099 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) 53.7526 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,10) 168.5742 calculate D2E/DX2 analytically ! ! D13 D(8,2,11,9) 176.7235 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,10) -68.455 calculate D2E/DX2 analytically ! ! D15 D(13,2,11,9) -61.9326 calculate D2E/DX2 analytically ! ! D16 D(13,2,11,10) 52.8889 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -50.006 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 130.6321 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) -178.7808 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,14) 1.8572 calculate D2E/DX2 analytically ! ! D21 D(11,2,13,12) 61.8645 calculate D2E/DX2 analytically ! ! D22 D(11,2,13,14) -117.4975 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3835 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1618 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 63.5596 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -114.9856 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -53.1872 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) 128.2676 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) -59.7407 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 178.9076 calculate D2E/DX2 analytically ! ! D31 D(12,3,9,11) 57.258 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 50.4234 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,17) -129.7475 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -179.9341 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,17) -0.1051 calculate D2E/DX2 analytically ! ! D36 D(9,3,12,13) -65.3136 calculate D2E/DX2 analytically ! ! D37 D(9,3,12,17) 114.5154 calculate D2E/DX2 analytically ! ! D38 D(3,9,11,2) 3.5541 calculate D2E/DX2 analytically ! ! D39 D(3,9,11,10) -107.8349 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -0.1377 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,14) 179.2059 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,2) -179.9596 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -0.616 calculate D2E/DX2 analytically ! ! D44 D(3,12,17,18) -179.7087 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,19) -0.4674 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 0.097 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 179.3383 calculate D2E/DX2 analytically ! ! D48 D(2,13,14,15) -0.1516 calculate D2E/DX2 analytically ! ! D49 D(2,13,14,16) 178.7576 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,15) -179.431 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,16) -0.5218 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122966 -1.249736 1.566976 2 6 0 0.426661 0.171992 1.227643 3 6 0 -0.679742 -1.242973 -0.706567 4 6 0 -0.462968 -1.975407 0.601168 5 1 0 0.378901 -1.614451 2.554130 6 1 0 -0.757825 -3.011071 0.676505 7 1 0 -1.121935 -1.859015 -1.514970 8 1 0 0.891565 0.740875 2.052356 9 8 0 0.628134 -0.909469 -1.219833 10 8 0 1.718416 1.421413 -0.779149 11 16 0 1.604242 0.076451 -0.233617 12 6 0 -1.430764 0.055637 -0.423006 13 6 0 -0.801329 0.846125 0.664316 14 6 0 -1.239929 2.027569 1.105746 15 1 0 -0.758279 2.587644 1.893461 16 1 0 -2.105503 2.530877 0.699136 17 6 0 -2.523779 0.403809 -1.102600 18 1 0 -3.069933 1.320447 -0.922882 19 1 0 -2.949069 -0.193398 -1.897045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407329 1.514470 0.000000 5 H 1.083048 2.225585 3.448313 2.157103 0.000000 6 H 2.161257 3.440734 2.246142 1.079452 2.601570 7 H 3.379260 3.747675 1.108404 2.219420 4.343949 8 H 2.188349 1.104498 3.743837 3.364357 2.462147 9 O 2.852592 2.683335 1.444024 2.375452 3.847325 10 O 3.896768 2.693863 3.585440 4.266392 4.703352 11 S 2.682366 1.879124 2.679766 3.029909 3.483123 12 C 2.842201 2.487611 1.526705 2.471983 3.863602 13 C 2.462062 1.509885 2.501687 2.842450 3.319454 14 C 3.579238 2.497108 3.780838 4.108782 4.240606 15 H 3.950781 2.771781 4.630329 4.751701 4.403097 16 H 4.473506 3.500787 4.272088 4.797303 5.176583 17 C 4.106837 3.766812 2.503839 3.579167 5.086315 18 H 4.795814 4.262613 3.511542 4.470083 5.709439 19 H 4.748967 4.614405 2.769241 3.949344 5.736526 6 7 8 9 10 6 H 0.000000 7 H 2.502474 0.000000 8 H 4.323258 4.851745 0.000000 9 O 3.151779 2.012830 3.674270 0.000000 10 O 5.281819 4.401162 3.027249 2.610733 0.000000 11 S 3.992553 3.580494 2.484963 1.702189 1.455872 12 C 3.326631 2.225681 3.462684 2.409445 3.451016 13 C 3.857461 3.488533 2.191717 2.945420 2.960348 14 C 5.079820 4.689096 2.663629 4.186189 3.559784 15 H 5.729450 5.614484 2.481489 4.883088 3.825828 16 H 5.703502 5.014063 3.744026 4.794914 4.247186 17 C 4.236180 2.693621 4.661753 3.416578 4.374512 18 H 5.163906 3.775479 4.988127 4.328557 4.791570 19 H 4.400454 2.501736 5.587585 3.710493 5.063864 11 12 13 14 15 11 S 0.000000 12 C 3.040981 0.000000 13 C 2.680570 1.484362 0.000000 14 C 3.700009 2.502402 1.335305 0.000000 15 H 4.051180 3.497044 2.132027 1.079892 0.000000 16 H 4.544936 2.800230 2.130838 1.080680 1.801291 17 C 4.231177 1.333325 2.506885 3.026823 4.106399 18 H 4.885747 2.129905 2.809046 2.822103 3.857632 19 H 4.855147 2.130741 3.500566 4.107384 5.186684 16 17 18 19 16 H 0.000000 17 C 2.818798 0.000000 18 H 2.241920 1.082038 0.000000 19 H 3.856609 1.081050 1.804253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349393 -0.986057 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.459718 -1.404293 -0.528133 4 6 0 -0.139613 -1.910895 0.862732 5 1 0 0.657330 -1.171668 2.725933 6 1 0 -0.292871 -2.955437 1.087809 7 1 0 -0.820059 -2.180529 -1.232528 8 1 0 0.847543 1.136669 1.890729 9 8 0 0.788906 -0.976903 -1.114206 10 8 0 1.560081 1.515807 -1.026938 11 16 0 1.629879 0.257550 -0.297910 12 6 0 -1.376085 -0.189024 -0.408880 13 6 0 -0.851960 0.822206 0.542980 14 6 0 -1.442162 1.985794 0.827169 15 1 0 -1.035348 2.709399 1.517869 16 1 0 -2.369539 2.308652 0.375945 17 6 0 -2.509635 -0.086669 -1.103389 18 1 0 -3.172469 0.766161 -1.039056 19 1 0 -2.855665 -0.840237 -1.796980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572617 1.1201247 0.9691572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268306830 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\exo\lqe_ext_product_pm6.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) = -0.323588812867E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835805 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156561 4 C -0.250173 5 H 0.149671 6 H 0.164195 7 H 0.148924 8 H 0.178923 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047123 13 C 0.087706 14 C -0.360114 15 H 0.160813 16 H 0.162771 17 C -0.311786 18 H 0.160702 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305485 4 C -0.085979 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047123 13 C 0.087706 14 C -0.036530 17 C 0.005833 APT charges: 1 1 C -0.051666 2 C -0.547229 3 C 0.368577 4 C -0.365460 5 H 0.173206 6 H 0.202666 7 H 0.104675 8 H 0.170821 9 O -0.772970 10 O -0.714674 11 S 1.409615 12 C -0.046814 13 C 0.177798 14 C -0.468797 15 H 0.205941 16 H 0.175469 17 C -0.393365 18 H 0.170109 19 H 0.202104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.473252 4 C -0.162794 9 O -0.772970 10 O -0.714674 11 S 1.409615 12 C -0.046814 13 C 0.177798 14 C -0.087387 17 C -0.021153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268306830D+02 E-N=-6.337255011852D+02 KE=-3.453672786826D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5136 -0.7606 -0.0906 0.1480 0.2641 0.7354 Low frequencies --- 55.6703 111.0946 177.5278 Diagonal vibrational polarizability: 31.2513960 11.5906335 24.4037571 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6703 111.0946 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 3 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 4 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 5 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 6 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 7 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 8 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 9 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 10 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 11 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 12 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 13 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 14 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 15 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 16 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 17 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 18 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 19 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 4 5 6 A A A Frequencies -- 226.3985 293.3062 302.7520 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 -0.02 -0.04 0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 4 6 -0.22 0.06 0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 5 1 -0.21 0.15 0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 6 1 -0.46 0.13 0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 7 1 0.01 -0.07 0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 8 1 0.17 0.03 -0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 9 8 0.07 -0.15 0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 10 8 0.01 0.27 0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 11 16 0.04 -0.02 -0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 12 6 0.04 0.00 -0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 13 6 0.09 0.00 -0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 14 6 0.01 -0.08 0.09 0.18 -0.01 0.07 0.13 0.08 0.15 15 1 0.02 -0.13 0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 16 1 -0.06 -0.11 0.21 0.20 0.16 0.16 0.14 0.24 0.26 17 6 -0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 18 1 -0.05 -0.10 0.03 -0.04 -0.14 -0.26 -0.10 -0.35 -0.25 19 1 -0.10 -0.15 0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 -0.06 0.02 -0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 6 1 0.13 0.01 -0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 8 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 9 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 10 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 11 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 12 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 13 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 14 6 0.05 0.08 0.09 0.02 -0.19 -0.07 0.14 -0.05 0.08 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 17 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 18 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 19 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2413 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 5 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 6 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 10 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 11 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 12 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 13 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 14 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 15 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 17 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 18 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 19 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 4 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 5 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 6 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 7 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 8 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 9 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 10 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 12 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 13 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 14 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 15 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 16 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 17 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 18 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 19 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 17 18 A A A Frequencies -- 630.4325 698.0353 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8100 47.3911 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 6 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 10 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 11 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 12 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 13 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 14 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 15 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 16 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 17 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 18 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 19 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 12 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 13 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 14 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 17 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 18 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 -0.08 -0.05 -0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 -0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 4 6 0.05 0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 5 1 0.18 0.05 -0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 6 1 -0.13 0.10 0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 7 1 0.11 -0.15 -0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 -0.12 0.01 -0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 8 0.02 0.03 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 13 6 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 14 6 0.03 0.00 0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 15 1 -0.11 0.10 -0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 16 1 0.01 -0.18 -0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 17 6 -0.03 0.12 0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 18 1 -0.41 -0.20 -0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 19 1 0.47 -0.26 0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6130 1035.9532 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1388 66.3705 132.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 4 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 5 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 6 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 -0.01 0.01 0.12 7 1 -0.03 0.01 0.00 0.45 -0.13 0.01 -0.10 0.11 -0.11 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.06 0.03 -0.06 9 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 10 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 11 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 12 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 13 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 14 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 15 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 -0.08 -0.11 0.15 16 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 -0.10 -0.07 0.16 17 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 18 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 -0.28 -0.27 0.52 19 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 -0.37 -0.26 0.45 28 29 30 A A A Frequencies -- 1060.8694 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5110 138.7818 118.8285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 2 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 0.06 -0.06 -0.04 3 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 4 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 5 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 6 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.20 7 1 0.02 -0.44 0.60 0.10 -0.26 0.33 0.11 -0.02 -0.03 8 1 -0.05 -0.35 0.27 0.24 0.34 -0.42 -0.45 -0.43 0.64 9 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 10 8 0.00 -0.10 0.05 -0.01 0.17 -0.10 0.00 0.15 -0.09 11 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 12 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 13 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 14 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 15 1 -0.02 -0.03 0.04 -0.10 0.09 0.00 -0.01 -0.08 0.08 16 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 17 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 18 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 19 1 0.01 -0.08 0.10 0.10 -0.08 0.08 -0.05 0.01 0.01 31 32 33 A A A Frequencies -- 1118.4907 1145.9326 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3548 3.5693 6.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 10 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 11 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 13 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 14 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 15 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 18 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.6418 1225.2986 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4614 13.9248 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 10 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 13 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 14 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 18 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.3359 1312.7009 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 -0.09 0.04 -0.08 0.03 -0.03 0.02 3 6 -0.03 0.01 -0.09 -0.02 0.08 0.03 -0.02 0.02 -0.01 4 6 0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 5 1 -0.18 -0.60 -0.12 -0.05 -0.11 0.00 0.01 0.03 0.00 6 1 -0.22 -0.13 -0.59 0.05 0.05 0.20 -0.01 0.00 0.00 7 1 -0.04 -0.01 -0.02 -0.14 0.15 -0.02 0.06 -0.04 0.02 8 1 -0.09 0.03 -0.06 -0.16 0.07 -0.04 -0.05 0.07 -0.04 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 -0.20 -0.08 0.04 -0.02 0.01 13 6 0.03 0.00 0.02 0.18 0.03 0.14 -0.04 0.03 -0.01 14 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.05 0.01 15 1 -0.08 0.06 -0.03 -0.14 0.11 -0.03 0.39 -0.27 0.10 16 1 0.00 0.15 0.10 0.03 0.42 0.26 -0.05 -0.43 -0.28 17 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 0.00 0.03 18 1 -0.01 -0.02 -0.03 -0.37 -0.26 -0.41 -0.28 -0.23 -0.33 19 1 -0.04 0.02 -0.01 -0.24 0.17 -0.06 -0.38 0.29 -0.08 40 41 42 A A A Frequencies -- 1350.8160 1736.9563 1790.8905 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2140 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 0.04 0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 0.13 -0.10 0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 0.14 -0.11 0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 13 6 -0.07 -0.06 -0.08 0.00 0.01 0.01 -0.29 0.54 0.12 14 6 0.05 -0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 15 1 -0.44 0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 16 1 0.05 0.32 0.22 0.00 0.01 0.00 0.23 -0.07 0.12 17 6 0.06 -0.02 0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 18 1 -0.21 -0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 0.01 19 1 -0.42 0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.4506 2705.5045 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 15 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 17 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8732 75.9153 100.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 5 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 7 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 16 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4837 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 0.02 -0.01 0.05 6 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 7 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 15 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 16 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 17 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 18 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 19 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1329.692911611.196641862.17597 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841794 -105.554631 Total V=0 0.104882D+17 16.020703 36.889031 Vib (Bot) 0.235172D-59 -59.628615 -137.299960 Vib (Bot) 1 0.371119D+01 0.569513 1.311352 Vib (Bot) 2 0.184315D+01 0.265560 0.611475 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143703 Vib (V=0) 1 0.424472D+01 0.627849 1.445675 Vib (V=0) 2 0.240976D+01 0.381974 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003638 0.000006901 0.000001653 2 6 -0.000001884 -0.000008555 0.000015777 3 6 -0.000015735 -0.000003751 0.000016679 4 6 0.000001534 0.000006333 -0.000008007 5 1 -0.000000856 -0.000000526 -0.000000474 6 1 0.000000979 -0.000003431 0.000001095 7 1 -0.000000782 -0.000001369 -0.000002756 8 1 -0.000002379 -0.000000545 0.000000812 9 8 0.000019380 0.000001675 0.000000505 10 8 0.000002781 0.000025739 -0.000002074 11 16 0.000001235 -0.000027974 -0.000014335 12 6 -0.000002465 0.000003394 0.000001036 13 6 -0.000008731 0.000005751 -0.000013493 14 6 0.000003930 -0.000002424 -0.000001082 15 1 -0.000001502 -0.000001318 0.000001396 16 1 -0.000000719 -0.000000687 0.000000263 17 6 -0.000002604 -0.000000411 0.000005090 18 1 0.000003265 0.000001193 -0.000002014 19 1 0.000000915 0.000000007 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027974 RMS 0.000007836 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024774 RMS 0.000003957 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014650 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 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R5 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R6 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R7 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R8 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R9 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R10 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R11 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R12 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R13 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R14 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R15 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R16 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A5 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A6 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A7 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A8 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A9 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A10 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A11 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A12 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A13 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A14 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A15 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A16 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A18 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A19 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A20 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A21 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A22 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A23 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A24 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A25 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A26 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A27 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A28 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 D1 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D2 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D3 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D4 -0.01149 0.00000 0.00000 -0.00002 -0.00002 -0.01152 D5 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D6 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D7 0.03631 0.00000 0.00000 0.00000 0.00000 0.03630 D8 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D9 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D12 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D13 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D14 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D15 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D16 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D17 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D18 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D19 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D20 0.03241 0.00000 0.00000 -0.00019 -0.00019 0.03223 D21 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D22 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D23 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D24 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D25 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D26 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D27 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D28 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D29 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D30 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D31 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D32 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D33 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D34 -3.14044 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D35 -0.00183 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D36 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D37 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D38 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D39 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 D40 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D41 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D42 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D43 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D44 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D45 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D46 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D47 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D48 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D49 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D50 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D51 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-7.447746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8791 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.444 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,11) 1.7022 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6726 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.8221 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1547 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.0632 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0138 -DE/DX = 0.0 ! ! A9 A(11,2,13) 104.0188 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.714 -DE/DX = 0.0 ! ! A11 A(4,3,9) 106.7967 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.7476 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.3239 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3285 -DE/DX = 0.0 ! ! A15 A(9,3,12) 108.3675 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0238 -DE/DX = 0.0 ! ! A19 A(3,9,11) 116.5649 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.9288 -DE/DX = 0.0 ! ! A21 A(2,11,10) 107.0713 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.2816 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3607 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.0535 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.5855 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3586 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.6044 -DE/DX = 0.0 ! ! A28 A(12,13,14) 125.0336 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6087 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4198 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9636 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.3897 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0464 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -60.6176 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.7314 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6584 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 119.7456 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -128.9054 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4918 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3099 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 53.7526 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) 168.5742 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 176.7235 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) -68.455 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -61.9326 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) 52.8889 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -50.006 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 130.6321 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -178.7808 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 1.8572 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 61.8645 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -117.4975 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3835 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1618 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 63.5596 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -114.9856 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -53.1872 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 128.2676 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -59.7407 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 178.9076 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 57.258 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 50.4234 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -129.7475 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -179.9341 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) -0.1051 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -65.3136 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 114.5154 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) 3.5541 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) -107.8349 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -0.1377 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 179.2059 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) -179.9596 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -0.616 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) -179.7087 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.4674 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 0.097 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.3383 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -0.1516 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 178.7576 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) -179.431 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:06:44 2017.