Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8884. 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 01-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6opte xtendopdt4.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 0.11915 1.25801 1.56565 C 0.41969 -0.16618 1.23572 C -0.80184 -0.84521 0.66441 C -1.43515 -0.05212 -0.41868 C -0.6775 1.24087 -0.7097 C -0.46022 1.98066 0.59364 H -0.73765 -2.6035 1.86903 H 0.37348 1.6278 2.55143 H 0.87937 -0.73137 2.06584 C -1.22474 -2.03925 1.08752 C -2.53519 -0.39448 -1.09001 H -1.1149 1.85362 -1.52321 H -0.75036 3.01818 0.66183 H -2.96224 0.20406 -1.88246 H -2.08122 -2.54949 0.67031 H -3.08629 -1.30705 -0.90451 S 1.60178 -0.08365 -0.22346 O 0.62954 0.89656 -1.21881 O 1.71442 -1.43557 -0.75267 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(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.1045 estimate D2E/DX2 ! ! R6 R(2,17) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,11) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,12) 1.1084 estimate D2E/DX2 ! ! R13 R(5,18) 1.4443 estimate D2E/DX2 ! ! R14 R(6,13) 1.0795 estimate D2E/DX2 ! ! R15 R(7,10) 1.08 estimate D2E/DX2 ! ! R16 R(10,15) 1.0807 estimate D2E/DX2 ! ! R17 R(11,14) 1.081 estimate D2E/DX2 ! ! R18 R(11,16) 1.0821 estimate D2E/DX2 ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(17,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1329 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.6653 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2012 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4808 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.9522 estimate D2E/DX2 ! ! A6 A(1,2,17) 104.8535 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.0156 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.5793 estimate D2E/DX2 ! ! A9 A(9,2,17) 110.1315 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3958 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.5754 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.0147 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3275 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6045 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.0674 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7172 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.3486 estimate D2E/DX2 ! ! A18 A(4,5,18) 108.325 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.7235 estimate D2E/DX2 ! ! A20 A(6,5,18) 106.8573 estimate D2E/DX2 ! ! A21 A(12,5,18) 103.3081 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.965 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.9837 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.0346 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6109 estimate D2E/DX2 ! ! A26 A(3,10,15) 123.419 estimate D2E/DX2 ! ! A27 A(7,10,15) 112.9618 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.5608 estimate D2E/DX2 ! ! A29 A(4,11,16) 123.3936 estimate D2E/DX2 ! ! A30 A(14,11,16) 113.0422 estimate D2E/DX2 ! ! A31 A(2,17,18) 96.8934 estimate D2E/DX2 ! ! A32 A(2,17,19) 106.858 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.4898 estimate D2E/DX2 ! ! A34 A(5,18,17) 116.6216 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.4875 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.9947 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 60.5117 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 129.2488 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.7415 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -119.7521 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9083 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 179.6042 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.375 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1125 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 49.0384 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -132.269 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 178.0525 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -3.2549 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -62.784 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 115.9086 estimate D2E/DX2 ! ! D17 D(1,2,17,18) -53.8488 estimate D2E/DX2 ! ! D18 D(1,2,17,19) -168.8227 estimate D2E/DX2 ! ! D19 D(3,2,17,18) 62.0294 estimate D2E/DX2 ! ! D20 D(3,2,17,19) -52.9445 estimate D2E/DX2 ! ! D21 D(9,2,17,18) -176.8433 estimate D2E/DX2 ! ! D22 D(9,2,17,19) 68.1827 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 1.2689 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -178.9975 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -177.3859 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 2.3477 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 0.5734 estimate D2E/DX2 ! ! D28 D(2,3,10,15) -178.3046 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 179.0975 estimate D2E/DX2 ! ! D30 D(4,3,10,15) 0.2194 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -51.1031 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 179.2515 estimate D2E/DX2 ! ! D33 D(3,4,5,18) 64.6666 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 129.1525 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -0.4929 estimate D2E/DX2 ! ! D36 D(11,4,5,18) -115.0778 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.2562 estimate D2E/DX2 ! ! D38 D(3,4,11,16) 0.022 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.453 estimate D2E/DX2 ! ! D40 D(5,4,11,16) 179.7312 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 53.1317 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -128.268 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -177.4301 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 1.1701 estimate D2E/DX2 ! ! D45 D(18,5,6,1) -63.5819 estimate D2E/DX2 ! ! D46 D(18,5,6,13) 115.0183 estimate D2E/DX2 ! ! D47 D(4,5,18,17) -57.4463 estimate D2E/DX2 ! ! D48 D(6,5,18,17) 59.527 estimate D2E/DX2 ! ! D49 D(12,5,18,17) -179.0902 estimate D2E/DX2 ! ! D50 D(2,17,18,5) -3.3236 estimate D2E/DX2 ! ! D51 D(19,17,18,5) 107.8709 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 0.119146 1.258009 1.565647 2 6 0 0.419687 -0.166176 1.235715 3 6 0 -0.801835 -0.845211 0.664406 4 6 0 -1.435150 -0.052117 -0.418675 5 6 0 -0.677502 1.240871 -0.709702 6 6 0 -0.460222 1.980656 0.593638 7 1 0 -0.737654 -2.603499 1.869032 8 1 0 0.373477 1.627797 2.551427 9 1 0 0.879373 -0.731367 2.065837 10 6 0 -1.224735 -2.039255 1.087517 11 6 0 -2.535189 -0.394478 -1.090009 12 1 0 -1.114896 1.853617 -1.523208 13 1 0 -0.750357 3.018178 0.661826 14 1 0 -2.962244 0.204060 -1.882464 15 1 0 -2.081224 -2.549488 0.670312 16 1 0 -3.086291 -1.307045 -0.904513 17 16 0 1.601782 -0.083653 -0.223461 18 8 0 0.629535 0.896557 -1.218806 19 8 0 1.714415 -1.435569 -0.752671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492475 0.000000 3 C 2.466572 1.509834 0.000000 4 C 2.840739 2.488059 1.484301 0.000000 5 C 2.410841 2.639745 2.501074 1.526612 0.000000 6 C 1.342642 2.407362 2.847320 2.471321 1.514327 7 H 3.967038 2.771475 2.132327 3.497092 4.629543 8 H 1.083139 2.225213 3.325353 3.861962 3.448076 9 H 2.187636 1.104470 2.191673 3.462831 3.743955 10 C 3.592572 2.496900 1.335518 2.502320 3.780038 11 C 4.102282 3.767281 2.507120 1.333411 2.503997 12 H 3.379147 3.747821 3.488171 2.225843 1.108406 13 H 2.161278 3.440707 3.863733 3.326129 2.246156 14 H 4.742915 4.614929 3.500698 2.130803 2.769548 15 H 4.487793 3.500630 2.131063 2.800030 4.271030 16 H 4.791244 4.263102 2.809544 2.130059 3.511708 17 S 2.683128 1.879722 2.673135 3.043363 2.680658 18 O 2.853826 2.682930 2.937527 2.408966 1.444328 19 O 3.895490 2.690977 2.947566 3.456190 3.589769 6 7 8 9 10 6 C 0.000000 7 H 4.766348 0.000000 8 H 2.156966 4.427656 0.000000 9 H 3.364068 2.481610 2.461175 0.000000 10 C 4.121660 1.079993 4.259646 2.663635 0.000000 11 C 3.575111 4.106925 5.080353 4.661769 3.027243 12 H 2.219408 5.613866 4.343835 4.851855 4.688539 13 H 1.079481 5.749849 2.601299 4.322772 5.097438 14 H 3.943030 5.186994 5.728303 5.587676 4.107577 15 H 4.812040 1.801396 5.197486 3.744087 1.080727 16 H 4.466506 3.858684 5.703228 4.988073 2.823067 17 S 3.029997 4.025060 3.483934 2.486422 3.678619 18 O 2.376509 4.863573 3.849017 3.674430 4.168505 19 O 4.267574 3.774921 4.700999 3.022777 3.519848 11 12 13 14 15 11 C 0.000000 12 H 2.694221 0.000000 13 H 4.230930 2.502691 0.000000 14 H 1.081022 2.502558 4.391482 0.000000 15 H 2.819376 5.013248 5.724525 3.856798 0.000000 16 H 1.082082 3.776105 5.159221 1.804221 2.243635 17 S 4.238165 3.580879 3.992198 4.864710 4.521472 18 O 3.420356 2.012875 3.153118 3.717643 4.774118 19 O 4.388257 4.406526 5.283159 5.082908 4.203876 16 17 18 19 16 H 0.000000 17 S 4.892704 0.000000 18 O 4.331513 1.701995 0.000000 19 O 4.804826 1.456168 2.614012 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 -0.345892 -1.012012 1.692764 2 6 0 -0.470637 0.379466 1.167681 3 6 0 0.831943 0.830386 0.551601 4 6 0 1.385382 -0.169232 -0.395827 5 6 0 0.485433 -1.394184 -0.537706 6 6 0 0.160428 -1.921092 0.844295 7 1 0 0.955450 2.731060 1.510246 8 1 0 -0.658663 -1.213475 2.710004 9 1 0 -0.874322 1.100673 1.900316 10 6 0 1.385628 2.014216 0.826531 11 6 0 2.529294 -0.049243 -1.070404 12 1 0 0.861093 -2.157389 -1.248313 13 1 0 0.324889 -2.966232 1.058573 14 1 0 2.896011 -0.794433 -1.762373 15 1 0 2.303259 2.361714 0.373575 16 1 0 3.181048 0.810736 -0.989456 17 16 0 -1.629455 0.236529 -0.305432 18 8 0 -0.763065 -0.974251 -1.130154 19 8 0 -1.572805 1.508384 -1.012256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576264 1.1251763 0.9672266 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 352.8827553425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323429794595E-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 -0.86563 -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 -- 0.13611 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 4.095522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821063 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357938 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313005 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851042 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843089 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837329 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822886 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652837 Mulliken charges: 1 1 C -0.095522 2 C -0.413736 3 C 0.085291 4 C -0.045772 5 C 0.156446 6 C -0.250491 7 H 0.160806 8 H 0.149642 9 H 0.178937 10 C -0.357938 11 C -0.313005 12 H 0.148958 13 H 0.164211 14 H 0.156911 15 H 0.162671 16 H 0.160752 17 S 1.177114 18 O -0.572437 19 O -0.652837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234799 3 C 0.085291 4 C -0.045772 5 C 0.305405 6 C -0.086279 10 C -0.034462 11 C 0.004658 17 S 1.177114 18 O -0.572437 19 O -0.652837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7526 Y= -1.5059 Z= 3.4679 Tot= 3.8549 N-N= 3.528827553425D+02 E-N=-6.338402557342D+02 KE=-3.453725498915D+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 -0.000049479 -0.000064643 -0.000012582 2 6 0.000000805 -0.000054382 -0.000031681 3 6 -0.000095288 -0.000227773 0.000067565 4 6 -0.000091779 -0.000109689 -0.000090711 5 6 0.000048766 -0.000050807 -0.000033731 6 6 -0.000051880 -0.000073038 -0.000034938 7 1 -0.000026079 0.000043720 -0.000007518 8 1 -0.000012036 -0.000014239 -0.000013092 9 1 0.000000423 -0.000004480 -0.000004150 10 6 -0.000103084 0.000252628 0.000108400 11 6 0.000051757 0.000032068 0.000110809 12 1 0.000009865 -0.000010541 0.000000243 13 1 -0.000006610 -0.000019056 -0.000004770 14 1 0.000001645 0.000000329 0.000010888 15 1 -0.000000366 0.000034132 0.000021472 16 1 0.000023654 0.000040478 0.000010225 17 16 0.000145836 -0.000099104 0.000005018 18 8 0.000066155 0.000058509 0.000045740 19 8 0.000087695 0.000265887 -0.000147189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265887 RMS 0.000080724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339774 RMS 0.000100990 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 0.05167 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 --- 0.31002 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=-1.71143451D-05 EMin= 8.59051634D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00604678 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 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 0.00009 0.00008 2.53731 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R9 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R10 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R11 2.86166 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72939 0.00002 0.00000 -0.00013 -0.00013 2.72926 R14 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R16 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R17 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R19 3.21630 -0.00001 0.00000 -0.00034 -0.00034 3.21597 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 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 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A4 1.92825 -0.00017 0.00000 -0.00227 -0.00227 1.92598 A5 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A6 1.83004 -0.00013 0.00000 -0.00086 -0.00086 1.82918 A7 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.80780 0.00030 0.00000 0.00347 0.00347 1.81127 A9 1.92216 0.00002 0.00000 0.00031 0.00031 1.92247 A10 1.96168 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A11 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A12 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A13 1.96049 0.00001 0.00000 0.00009 0.00008 1.96057 A14 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A15 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A16 1.89747 -0.00014 0.00000 -0.00075 -0.00075 1.89672 A17 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99569 A18 1.89063 0.00027 0.00000 0.00153 0.00153 1.89216 A19 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A20 1.86501 -0.00012 0.00000 -0.00037 -0.00037 1.86464 A21 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A22 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A24 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A25 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A26 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A29 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A32 1.86502 0.00034 0.00000 0.00240 0.00240 1.86743 A33 1.94586 -0.00015 0.00000 -0.00082 -0.00083 1.94504 A34 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 D1 -0.88117 -0.00012 0.00000 -0.00147 -0.00147 -0.88264 D2 -3.12405 0.00003 0.00000 0.00078 0.00078 -3.12327 D3 1.05613 0.00008 0.00000 0.00112 0.00112 1.05725 D4 2.25582 -0.00013 0.00000 -0.00243 -0.00243 2.25339 D5 0.01294 0.00003 0.00000 -0.00019 -0.00019 0.01276 D6 -2.09007 0.00008 0.00000 0.00015 0.00015 -2.08991 D7 -0.03331 -0.00002 0.00000 -0.00139 -0.00139 -0.03470 D8 3.13468 -0.00001 0.00000 -0.00077 -0.00077 3.13392 D9 3.11323 -0.00001 0.00000 -0.00036 -0.00036 3.11288 D10 -0.00196 0.00000 0.00000 0.00027 0.00027 -0.00170 D11 0.85588 0.00014 0.00000 0.00534 0.00534 0.86122 D12 -2.30853 0.00017 0.00000 0.01268 0.01268 -2.29585 D13 3.10760 0.00002 0.00000 0.00303 0.00303 3.11063 D14 -0.05681 0.00006 0.00000 0.01036 0.01036 -0.04645 D15 -1.09579 0.00021 0.00000 0.00553 0.00553 -1.09025 D16 2.02299 0.00024 0.00000 0.01287 0.01287 2.03586 D17 -0.93984 -0.00003 0.00000 -0.00017 -0.00017 -0.94001 D18 -2.94651 0.00007 0.00000 0.00007 0.00007 -2.94644 D19 1.08262 -0.00014 0.00000 -0.00160 -0.00161 1.08101 D20 -0.92406 -0.00005 0.00000 -0.00136 -0.00137 -0.92542 D21 -3.08650 0.00000 0.00000 0.00049 0.00049 -3.08601 D22 1.19001 0.00010 0.00000 0.00073 0.00073 1.19074 D23 0.02215 -0.00007 0.00000 -0.00555 -0.00555 0.01659 D24 -3.12410 -0.00003 0.00000 0.00048 0.00048 -3.12362 D25 -3.09597 -0.00011 0.00000 -0.01310 -0.01310 -3.10907 D26 0.04097 -0.00007 0.00000 -0.00707 -0.00707 0.03390 D27 0.01001 0.00000 0.00000 -0.00329 -0.00329 0.00671 D28 -3.11200 -0.00005 0.00000 -0.00500 -0.00500 -3.11700 D29 3.12584 0.00005 0.00000 0.00499 0.00499 3.13083 D30 0.00383 -0.00001 0.00000 0.00328 0.00328 0.00711 D31 -0.89192 -0.00004 0.00000 0.00269 0.00269 -0.88923 D32 3.12853 0.00004 0.00000 0.00342 0.00342 3.13194 D33 1.12865 -0.00011 0.00000 0.00267 0.00267 1.13132 D34 2.25414 -0.00008 0.00000 -0.00310 -0.00310 2.25104 D35 -0.00860 0.00000 0.00000 -0.00237 -0.00237 -0.01097 D36 -2.00849 -0.00015 0.00000 -0.00312 -0.00312 -2.01160 D37 -3.12861 -0.00003 0.00000 -0.00348 -0.00348 -3.13209 D38 0.00038 -0.00001 0.00000 -0.00292 -0.00292 -0.00254 D39 0.00791 0.00002 0.00000 0.00311 0.00311 0.01101 D40 3.13690 0.00004 0.00000 0.00366 0.00366 3.14056 D41 0.92732 0.00011 0.00000 0.00136 0.00136 0.92868 D42 -2.23870 0.00010 0.00000 0.00078 0.00078 -2.23792 D43 -3.09674 0.00001 0.00000 0.00059 0.00059 -3.09615 D44 0.02042 0.00000 0.00000 0.00001 0.00001 0.02044 D45 -1.10971 -0.00008 0.00000 0.00014 0.00014 -1.10957 D46 2.00745 -0.00009 0.00000 -0.00044 -0.00044 2.00701 D47 -1.00263 0.00014 0.00000 0.00102 0.00103 -1.00160 D48 1.03894 0.00006 0.00000 0.00073 0.00073 1.03968 D49 -3.12571 0.00002 0.00000 0.00046 0.00046 -3.12525 D50 -0.05801 -0.00001 0.00000 -0.00062 -0.00062 -0.05862 D51 1.88270 0.00029 0.00000 0.00181 0.00181 1.88451 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018432 0.001800 NO RMS Displacement 0.006046 0.001200 NO Predicted change in Energy=-8.567100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119057 1.253856 1.565439 2 6 0 0.422404 -0.168880 1.232418 3 6 0 -0.800349 -0.846948 0.662440 4 6 0 -1.432279 -0.054788 -0.422047 5 6 0 -0.676810 1.240193 -0.710281 6 6 0 -0.462264 1.977169 0.595032 7 1 0 -0.746557 -2.597287 1.878641 8 1 0 0.372195 1.621897 2.552148 9 1 0 0.882913 -0.734829 2.061565 10 6 0 -1.230131 -2.035559 1.093226 11 6 0 -2.533120 -0.396299 -1.092232 12 1 0 -1.115304 1.853882 -1.522462 13 1 0 -0.755193 3.013722 0.665590 14 1 0 -2.960995 0.202929 -1.883705 15 1 0 -2.090230 -2.542926 0.680066 16 1 0 -3.084429 -1.308585 -0.906355 17 16 0 1.605638 -0.079135 -0.226332 18 8 0 0.631617 0.901389 -1.219323 19 8 0 1.723952 -1.427914 -0.761978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492347 0.000000 3 C 2.464568 1.509893 0.000000 4 C 2.840650 2.487995 1.484239 0.000000 5 C 2.410912 2.639666 2.501157 1.526691 0.000000 6 C 1.342686 2.407161 2.845081 2.470673 1.514268 7 H 3.959632 2.771504 2.132070 3.496810 4.629647 8 H 1.083110 2.225104 3.322808 3.861765 3.448123 9 H 2.187347 1.104469 2.191687 3.462788 3.743873 10 C 3.586579 2.496946 1.335322 2.502073 3.780126 11 C 4.101252 3.767073 2.506881 1.333277 2.503972 12 H 3.379173 3.747729 3.488191 2.225849 1.108390 13 H 2.161288 3.440491 3.860935 3.325229 2.246012 14 H 4.742127 4.614743 3.500498 2.130689 2.769538 15 H 4.481116 3.500646 2.130832 2.799712 4.271161 16 H 4.789384 4.262764 2.809137 2.129827 3.511602 17 S 2.682766 1.880438 2.677354 3.044312 2.680374 18 O 2.853393 2.683333 2.940789 2.410308 1.444262 19 O 3.896723 2.693847 2.956109 3.458731 3.589586 6 7 8 9 10 6 C 0.000000 7 H 4.759634 0.000000 8 H 2.157045 4.416642 0.000000 9 H 3.363801 2.481407 2.460825 0.000000 10 C 4.115799 1.079934 4.251221 2.663557 0.000000 11 C 3.573325 4.106365 5.078924 4.661579 3.026744 12 H 2.219333 5.613945 4.343836 4.851757 4.688578 13 H 1.079457 5.740643 2.601400 4.322472 5.089565 14 H 3.941538 5.186539 5.727165 5.587502 4.107169 15 H 4.805077 1.801387 5.187869 3.743974 1.080692 16 H 4.463866 3.857797 5.700633 4.987740 2.822275 17 S 3.029727 4.037922 3.483510 2.487316 3.689229 18 O 2.376082 4.872112 3.848432 3.674859 4.176081 19 O 4.267975 3.800489 4.702343 3.026568 3.540851 11 12 13 14 15 11 C 0.000000 12 H 2.694182 0.000000 13 H 4.228380 2.502494 0.000000 14 H 1.081010 2.502543 4.389194 0.000000 15 H 2.818723 5.013336 5.714794 3.856277 0.000000 16 H 1.082016 3.776009 5.155452 1.804196 2.242490 17 S 4.240247 3.580508 3.991843 4.866270 4.533351 18 O 3.422821 2.012677 3.152474 3.719692 4.783246 19 O 4.392717 4.405666 5.283203 5.085927 4.227379 16 17 18 19 16 H 0.000000 17 S 4.895989 0.000000 18 O 4.334851 1.701816 0.000000 19 O 4.812028 1.456062 2.613046 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 -0.339732 -0.998559 1.699188 2 6 0 -0.463885 0.389778 1.166076 3 6 0 0.838750 0.831585 0.543399 4 6 0 1.382030 -0.173404 -0.404130 5 6 0 0.477985 -1.396814 -0.533574 6 6 0 0.160383 -1.913953 0.853763 7 1 0 0.984336 2.728155 1.506492 8 1 0 -0.647089 -1.192804 2.719447 9 1 0 -0.861616 1.116425 1.896586 10 6 0 1.404970 2.009008 0.819358 11 6 0 2.523871 -0.061927 -1.083394 12 1 0 0.847862 -2.165413 -1.241370 13 1 0 0.324196 -2.957967 1.073821 14 1 0 2.884731 -0.812161 -1.772966 15 1 0 2.325098 2.347968 0.365086 16 1 0 3.179904 0.795276 -1.008674 17 16 0 -1.632405 0.238993 -0.299486 18 8 0 -0.773566 -0.979098 -1.120965 19 8 0 -1.579580 1.504392 -1.017881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590348 1.1216441 0.9667038 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 352.8242760150 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002505 -0.002425 0.001631 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323536012284E-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 -0.000095356 0.000114476 0.000000250 2 6 0.000142098 -0.000210969 -0.000241531 3 6 0.000048668 -0.000002209 0.000072763 4 6 -0.000009540 0.000115940 0.000073363 5 6 0.000060474 -0.000082875 -0.000117811 6 6 0.000032840 0.000036589 0.000046919 7 1 0.000014448 -0.000013820 -0.000029363 8 1 -0.000000945 0.000010313 -0.000008091 9 1 0.000053802 -0.000039618 -0.000083187 10 6 -0.000118962 0.000050392 0.000150984 11 6 -0.000035309 -0.000003080 -0.000018341 12 1 -0.000004816 -0.000010380 -0.000019739 13 1 -0.000008901 -0.000000448 0.000005818 14 1 0.000010670 -0.000010694 -0.000026222 15 1 0.000017385 -0.000018181 -0.000017352 16 1 0.000018447 -0.000020798 -0.000028616 17 16 -0.000007748 -0.000154388 0.000231058 18 8 -0.000071426 0.000002355 0.000020470 19 8 -0.000045830 0.000237393 -0.000011370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241531 RMS 0.000083793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219443 RMS 0.000049748 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= -1.06D-05 DEPred=-8.57D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.3795D-02 Trust test= 1.24D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00630 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07037 Eigenvalues --- 0.07711 0.08236 0.10416 0.11294 0.12088 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18321 0.20707 0.22692 Eigenvalues --- 0.24997 0.25029 0.28307 0.28584 0.29780 Eigenvalues --- 0.31331 0.32100 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37468 0.51661 0.58391 0.59005 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.71415804D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31956 -0.31956 Iteration 1 RMS(Cart)= 0.00491113 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00001044 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 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55351 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R9 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R10 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R11 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72882 R14 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03987 R15 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R16 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R17 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 3.21597 0.00003 -0.00011 -0.00009 -0.00020 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 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 1.92598 -0.00007 -0.00073 -0.00112 -0.00185 1.92414 A5 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A6 1.82918 -0.00006 -0.00028 -0.00017 -0.00044 1.82874 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.81127 0.00013 0.00111 0.00155 0.00266 1.81393 A9 1.92247 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A10 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A11 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A12 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A13 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A14 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A15 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 1.89672 -0.00003 -0.00024 0.00007 -0.00017 1.89655 A17 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A18 1.89216 0.00006 0.00049 0.00008 0.00057 1.89273 A19 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A20 1.86464 -0.00005 -0.00012 -0.00035 -0.00047 1.86417 A21 1.80290 0.00001 -0.00005 -0.00012 -0.00017 1.80272 A22 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A23 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A24 2.07744 0.00001 -0.00004 0.00007 0.00003 2.07747 A25 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A26 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A27 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A28 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A29 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A32 1.86743 0.00006 0.00077 0.00036 0.00113 1.86856 A33 1.94504 -0.00010 -0.00026 -0.00115 -0.00142 1.94362 A34 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 -0.88264 -0.00005 -0.00047 -0.00080 -0.00127 -0.88391 D2 -3.12327 -0.00002 0.00025 -0.00045 -0.00020 -3.12347 D3 1.05725 0.00003 0.00036 0.00042 0.00078 1.05803 D4 2.25339 -0.00004 -0.00078 -0.00094 -0.00172 2.25167 D5 0.01276 -0.00001 -0.00006 -0.00059 -0.00065 0.01210 D6 -2.08991 0.00004 0.00005 0.00028 0.00033 -2.08959 D7 -0.03470 0.00000 -0.00044 -0.00067 -0.00111 -0.03581 D8 3.13392 0.00001 -0.00025 -0.00041 -0.00065 3.13326 D9 3.11288 -0.00001 -0.00011 -0.00052 -0.00063 3.11225 D10 -0.00170 -0.00001 0.00009 -0.00025 -0.00017 -0.00186 D11 0.86122 0.00005 0.00171 0.00321 0.00492 0.86614 D12 -2.29585 0.00003 0.00405 0.00401 0.00806 -2.28779 D13 3.11063 0.00007 0.00097 0.00328 0.00424 3.11487 D14 -0.04645 0.00005 0.00331 0.00408 0.00739 -0.03906 D15 -1.09025 0.00009 0.00177 0.00309 0.00486 -1.08539 D16 2.03586 0.00007 0.00411 0.00389 0.00801 2.04386 D17 -0.94001 -0.00002 -0.00005 0.00042 0.00037 -0.93964 D18 -2.94644 0.00007 0.00002 0.00148 0.00150 -2.94494 D19 1.08101 -0.00006 -0.00051 -0.00024 -0.00076 1.08025 D20 -0.92542 0.00002 -0.00044 0.00081 0.00037 -0.92505 D21 -3.08601 -0.00003 0.00016 0.00017 0.00032 -3.08569 D22 1.19074 0.00005 0.00023 0.00122 0.00146 1.19220 D23 0.01659 -0.00005 -0.00177 -0.00379 -0.00556 0.01103 D24 -3.12362 -0.00009 0.00015 -0.00626 -0.00610 -3.12972 D25 -3.10907 -0.00003 -0.00419 -0.00461 -0.00880 -3.11787 D26 0.03390 -0.00006 -0.00226 -0.00708 -0.00934 0.02457 D27 0.00671 -0.00002 -0.00105 -0.00184 -0.00289 0.00383 D28 -3.11700 0.00004 -0.00160 0.00077 -0.00083 -3.11783 D29 3.13083 -0.00004 0.00159 -0.00094 0.00066 3.13149 D30 0.00711 0.00001 0.00105 0.00167 0.00272 0.00983 D31 -0.88923 -0.00003 0.00086 0.00217 0.00302 -0.88621 D32 3.13194 -0.00002 0.00109 0.00170 0.00279 3.13474 D33 1.13132 -0.00006 0.00085 0.00182 0.00268 1.13400 D34 2.25104 0.00001 -0.00099 0.00453 0.00354 2.25458 D35 -0.01097 0.00002 -0.00076 0.00407 0.00331 -0.00766 D36 -2.01160 -0.00003 -0.00100 0.00419 0.00320 -2.00841 D37 -3.13209 0.00004 -0.00111 0.00245 0.00134 -3.13075 D38 -0.00254 -0.00001 -0.00093 -0.00019 -0.00112 -0.00366 D39 0.01101 0.00000 0.00099 -0.00024 0.00075 0.01176 D40 3.14056 -0.00005 0.00117 -0.00288 -0.00171 3.13886 D41 0.92868 0.00003 0.00043 0.00024 0.00067 0.92935 D42 -2.23792 0.00002 0.00025 0.00000 0.00025 -2.23767 D43 -3.09615 0.00001 0.00019 0.00050 0.00069 -3.09546 D44 0.02044 0.00000 0.00000 0.00026 0.00026 0.02070 D45 -1.10957 -0.00001 0.00004 0.00030 0.00035 -1.10923 D46 2.00701 -0.00001 -0.00014 0.00006 -0.00008 2.00693 D47 -1.00160 0.00005 0.00033 0.00092 0.00125 -1.00035 D48 1.03968 0.00002 0.00023 0.00086 0.00109 1.04077 D49 -3.12525 0.00002 0.00015 0.00100 0.00115 -3.12410 D50 -0.05862 0.00002 -0.00020 -0.00089 -0.00109 -0.05971 D51 1.88451 0.00007 0.00058 -0.00071 -0.00013 1.88438 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015881 0.001800 NO RMS Displacement 0.004911 0.001200 NO Predicted change in Energy=-2.687345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120276 1.251565 1.565783 2 6 0 0.424394 -0.170684 1.230106 3 6 0 -0.800490 -0.847025 0.662921 4 6 0 -1.431453 -0.055492 -0.422754 5 6 0 -0.677582 1.240793 -0.709367 6 6 0 -0.463135 1.975768 0.597250 7 1 0 -0.752188 -2.592963 1.885610 8 1 0 0.374145 1.618345 2.552757 9 1 0 0.886828 -0.737995 2.057193 10 6 0 -1.234836 -2.032008 1.099114 11 6 0 -2.530099 -0.398859 -1.095644 12 1 0 -1.117187 1.855158 -1.520461 13 1 0 -0.757387 3.011799 0.669903 14 1 0 -2.956651 0.199302 -1.888657 15 1 0 -2.097046 -2.537821 0.688469 16 1 0 -3.079474 -1.312777 -0.912123 17 16 0 1.606179 -0.076913 -0.229074 18 8 0 0.631040 0.905099 -1.219315 19 8 0 1.724784 -1.423406 -0.769865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.463139 1.509793 0.000000 4 C 2.840870 2.487847 1.484361 0.000000 5 C 2.411017 2.639730 2.501453 1.526704 0.000000 6 C 1.342719 2.407378 2.843639 2.470641 1.514406 7 H 3.955235 2.771546 2.132041 3.496956 4.630028 8 H 1.083095 2.225434 3.321039 3.862069 3.448207 9 H 2.188021 1.104428 2.191557 3.462712 3.743907 10 C 3.582732 2.496944 1.335330 2.502270 3.780524 11 C 4.102631 3.766989 2.506981 1.333306 2.503894 12 H 3.379430 3.747816 3.488445 2.225827 1.108409 13 H 2.161324 3.440732 3.859071 3.325138 2.246156 14 H 4.744249 4.614655 3.500626 2.130733 2.769401 15 H 4.477237 3.500624 2.130846 2.799962 4.271622 16 H 4.791062 4.262700 2.809174 2.129840 3.511540 17 S 2.682214 1.880057 2.679698 3.043875 2.680036 18 O 2.852664 2.683221 2.943133 2.410627 1.444031 19 O 3.896815 2.694477 2.960084 3.457384 3.587893 6 7 8 9 10 6 C 0.000000 7 H 4.755705 0.000000 8 H 2.157034 4.410083 0.000000 9 H 3.364274 2.481274 2.461862 0.000000 10 C 4.112136 1.079905 4.245819 2.663428 0.000000 11 C 3.574505 4.106450 5.080804 4.661629 3.026854 12 H 2.219692 5.614296 4.344106 4.851817 4.688931 13 H 1.079455 5.735097 2.601388 4.323075 5.084503 14 H 3.943753 5.186665 5.730100 5.587539 4.107331 15 H 4.801091 1.801341 5.182285 3.743833 1.080686 16 H 4.465195 3.857777 5.703013 4.987862 2.822243 17 S 3.029583 4.045280 3.482871 2.486265 3.695652 18 O 2.375596 4.877532 3.847499 3.674329 4.181292 19 O 4.267362 3.815075 4.702797 3.027246 3.552862 11 12 13 14 15 11 C 0.000000 12 H 2.693952 0.000000 13 H 4.229923 2.502992 0.000000 14 H 1.081024 2.502210 4.392395 0.000000 15 H 2.818822 5.013757 5.709056 3.856468 0.000000 16 H 1.082007 3.775772 5.157213 1.804186 2.242275 17 S 4.238324 3.580126 3.991835 4.863119 4.540025 18 O 3.421754 2.012361 3.151993 3.717216 4.789133 19 O 4.388605 4.403314 5.282533 5.079440 4.239698 16 17 18 19 16 H 0.000000 17 S 4.893798 0.000000 18 O 4.333734 1.701712 0.000000 19 O 4.807636 1.455873 2.611555 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 -0.341261 -0.990555 1.702548 2 6 0 -0.460307 0.396748 1.164795 3 6 0 0.844885 0.829078 0.541065 4 6 0 1.379559 -0.179793 -0.407425 5 6 0 0.470179 -1.399907 -0.530611 6 6 0 0.153799 -1.910870 0.859441 7 1 0 1.007752 2.722406 1.507700 8 1 0 -0.647560 -1.180080 2.723996 9 1 0 -0.854048 1.128003 1.892803 10 6 0 1.422014 2.000612 0.819517 11 6 0 2.518288 -0.073760 -1.092814 12 1 0 0.835193 -2.172289 -1.236840 13 1 0 0.314059 -2.954712 1.082902 14 1 0 2.872254 -0.826057 -1.783733 15 1 0 2.344607 2.332526 0.365054 16 1 0 3.177309 0.781621 -1.023865 17 16 0 -1.632459 0.245414 -0.297317 18 8 0 -0.781256 -0.979781 -1.115958 19 8 0 -1.575387 1.506360 -1.022798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589981 1.1201662 0.9672781 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 352.8107109576 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001190 -0.001071 0.002396 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570462958E-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 -0.000076483 0.000089961 0.000002171 2 6 0.000131034 -0.000044373 -0.000185318 3 6 -0.000044378 0.000009690 0.000023130 4 6 0.000006572 0.000047802 0.000050695 5 6 -0.000018944 -0.000009344 -0.000001343 6 6 0.000072249 0.000021941 0.000040959 7 1 -0.000007330 0.000001544 0.000005646 8 1 -0.000001398 -0.000007942 -0.000007405 9 1 0.000035311 -0.000012766 -0.000020784 10 6 0.000015204 -0.000014638 -0.000022693 11 6 0.000090325 -0.000076716 -0.000105077 12 1 -0.000025682 0.000007625 0.000012365 13 1 -0.000006072 -0.000005671 0.000004598 14 1 -0.000019879 0.000020239 0.000018594 15 1 -0.000015543 0.000010093 0.000020520 16 1 -0.000019210 0.000000936 0.000015138 17 16 -0.000009478 -0.000077469 0.000226956 18 8 -0.000061670 -0.000001623 -0.000074227 19 8 -0.000044629 0.000040709 -0.000003924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226956 RMS 0.000056955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186200 RMS 0.000027186 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= -3.45D-06 DEPred=-2.69D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3524D-02 Trust test= 1.28D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01210 0.01284 0.01398 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 --- 0.07802 0.08419 0.10461 0.11244 0.12620 Eigenvalues --- 0.13511 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18473 0.20727 0.23255 Eigenvalues --- 0.24998 0.25030 0.28357 0.28665 0.29797 Eigenvalues --- 0.31380 0.32228 0.32773 0.33206 0.34093 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58394 0.59004 Eigenvalues --- 0.92975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.62171661D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39213 -0.39122 -0.00091 Iteration 1 RMS(Cart)= 0.00397646 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 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 0.00034 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 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55179 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R11 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R13 2.72882 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R14 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R16 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75102 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 1.92414 -0.00001 -0.00073 -0.00044 -0.00117 1.92296 A5 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A6 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.81393 0.00001 0.00105 0.00043 0.00148 1.81540 A9 1.92161 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A12 2.18201 0.00000 0.00005 0.00001 0.00006 2.18207 A13 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A14 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 1.89655 0.00002 -0.00007 0.00052 0.00045 1.89700 A17 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A18 1.89273 -0.00004 0.00022 -0.00055 -0.00033 1.89240 A19 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A20 1.86417 0.00000 -0.00018 -0.00008 -0.00026 1.86391 A21 1.80272 0.00002 -0.00007 0.00027 0.00021 1.80293 A22 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A26 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A29 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A32 1.86856 -0.00003 0.00045 -0.00005 0.00040 1.86895 A33 1.94362 -0.00003 -0.00056 -0.00054 -0.00110 1.94252 A34 2.03527 -0.00002 -0.00003 -0.00026 -0.00029 2.03499 D1 -0.88391 -0.00001 -0.00050 -0.00047 -0.00096 -0.88487 D2 -3.12347 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D3 1.05803 0.00001 0.00031 -0.00002 0.00029 1.05832 D4 2.25167 0.00000 -0.00068 -0.00065 -0.00132 2.25035 D5 0.01210 0.00000 -0.00026 -0.00036 -0.00062 0.01148 D6 -2.08959 0.00001 0.00013 -0.00020 -0.00007 -2.08965 D7 -0.03581 0.00002 -0.00044 -0.00013 -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 -0.00186 0.00000 -0.00007 -0.00020 -0.00027 -0.00213 D11 0.86614 0.00001 0.00193 0.00210 0.00404 0.87018 D12 -2.28779 0.00000 0.00317 0.00218 0.00535 -2.28244 D13 3.11487 0.00002 0.00167 0.00180 0.00346 3.11833 D14 -0.03906 0.00001 0.00291 0.00187 0.00478 -0.03428 D15 -1.08539 -0.00001 0.00191 0.00174 0.00366 -1.08174 D16 2.04386 -0.00002 0.00315 0.00182 0.00497 2.04883 D17 -0.93964 0.00000 0.00014 0.00045 0.00059 -0.93905 D18 -2.94494 0.00003 0.00059 0.00100 0.00159 -2.94336 D19 1.08025 0.00000 -0.00030 0.00025 -0.00005 1.08020 D20 -0.92505 0.00003 0.00015 0.00080 0.00094 -0.92410 D21 -3.08569 -0.00001 0.00013 0.00043 0.00055 -3.08514 D22 1.19220 0.00002 0.00057 0.00097 0.00155 1.19374 D23 0.01103 -0.00003 -0.00219 -0.00277 -0.00496 0.00607 D24 -3.12972 -0.00004 -0.00239 -0.00395 -0.00634 -3.13606 D25 -3.11787 -0.00002 -0.00346 -0.00285 -0.00631 -3.12419 D26 0.02457 -0.00003 -0.00367 -0.00403 -0.00769 0.01687 D27 0.00383 0.00001 -0.00114 0.00059 -0.00054 0.00328 D28 -3.11783 -0.00002 -0.00033 -0.00138 -0.00171 -3.11954 D29 3.13149 0.00000 0.00026 0.00068 0.00094 3.13243 D30 0.00983 -0.00003 0.00107 -0.00129 -0.00022 0.00961 D31 -0.88621 0.00002 0.00119 0.00205 0.00323 -0.88297 D32 3.13474 0.00001 0.00110 0.00187 0.00297 3.13770 D33 1.13400 0.00002 0.00105 0.00194 0.00299 1.13699 D34 2.25458 0.00003 0.00139 0.00317 0.00456 2.25914 D35 -0.00766 0.00002 0.00130 0.00299 0.00429 -0.00338 D36 -2.00841 0.00003 0.00125 0.00306 0.00432 -2.00409 D37 -3.13075 -0.00002 0.00052 -0.00082 -0.00030 -3.13105 D38 -0.00366 0.00002 -0.00044 0.00173 0.00129 -0.00237 D39 0.01176 -0.00003 0.00030 -0.00210 -0.00180 0.00996 D40 3.13886 0.00001 -0.00067 0.00045 -0.00022 3.13864 D41 0.92935 -0.00002 0.00026 -0.00043 -0.00017 0.92919 D42 -2.23767 -0.00001 0.00010 -0.00018 -0.00008 -2.23775 D43 -3.09546 -0.00001 0.00027 -0.00022 0.00005 -3.09541 D44 0.02070 0.00000 0.00010 0.00003 0.00013 0.02083 D45 -1.10923 0.00001 0.00014 -0.00001 0.00013 -1.10910 D46 2.00693 0.00002 -0.00003 0.00024 0.00021 2.00714 D47 -1.00035 -0.00002 0.00049 0.00028 0.00077 -0.99958 D48 1.04077 0.00000 0.00043 0.00056 0.00099 1.04176 D49 -3.12410 0.00000 0.00045 0.00050 0.00096 -3.12314 D50 -0.05971 0.00002 -0.00043 -0.00072 -0.00115 -0.06086 D51 1.88438 -0.00001 -0.00005 -0.00087 -0.00092 1.88346 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012526 0.001800 NO RMS Displacement 0.003977 0.001200 NO Predicted change in Energy=-9.946556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121534 1.250165 1.566235 2 6 0 0.425916 -0.171705 1.228405 3 6 0 -0.800665 -0.846809 0.663454 4 6 0 -1.430717 -0.055985 -0.423258 5 6 0 -0.678530 1.241640 -0.708220 6 6 0 -0.463461 1.975105 0.599284 7 1 0 -0.756352 -2.589481 1.890898 8 1 0 0.376197 1.615804 2.553397 9 1 0 0.889949 -0.739962 2.053948 10 6 0 -1.237928 -2.029400 1.103145 11 6 0 -2.526631 -0.401741 -1.099362 12 1 0 -1.119448 1.856732 -1.518068 13 1 0 -0.758653 3.010736 0.673657 14 1 0 -2.952799 0.196060 -1.892870 15 1 0 -2.102327 -2.533559 0.695098 16 1 0 -3.074728 -1.316724 -0.917273 17 16 0 1.605829 -0.075857 -0.231468 18 8 0 0.629954 0.907867 -1.219474 19 8 0 1.722976 -1.420998 -0.775679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492813 0.000000 3 C 2.462268 1.509780 0.000000 4 C 2.841407 2.487662 1.484355 0.000000 5 C 2.411083 2.639670 2.501605 1.526702 0.000000 6 C 1.342666 2.407401 2.842715 2.471134 1.514527 7 H 3.952084 2.771695 2.132014 3.496953 4.630222 8 H 1.083067 2.225594 3.319843 3.862679 3.448274 9 H 2.188363 1.104429 2.191589 3.462638 3.743854 10 C 3.580242 2.497017 1.335308 2.502286 3.780697 11 C 4.104508 3.766822 2.506903 1.333301 2.503831 12 H 3.379480 3.747774 3.488523 2.225755 1.108422 13 H 2.161258 3.440767 3.857787 3.325608 2.246264 14 H 4.746374 4.614468 3.500578 2.130732 2.769283 15 H 4.474484 3.500683 2.130833 2.800027 4.271841 16 H 4.792997 4.262570 2.809071 2.129856 3.511509 17 S 2.682014 1.879524 2.680759 3.042662 2.679812 18 O 2.852338 2.683136 2.944652 2.410257 1.443924 19 O 3.896703 2.694337 2.961345 3.454453 3.586283 6 7 8 9 10 6 C 0.000000 7 H 4.752841 0.000000 8 H 2.157008 4.405224 0.000000 9 H 3.364425 2.481453 2.462321 0.000000 10 C 4.109713 1.079889 4.242186 2.663556 0.000000 11 C 3.576516 4.106305 5.083262 4.661628 3.026725 12 H 2.219799 5.614418 4.344171 4.851782 4.689010 13 H 1.079444 5.730978 2.601373 4.323289 5.081056 14 H 3.946217 5.186570 5.732990 5.587505 4.107257 15 H 4.798241 1.801309 5.178183 3.743952 1.080678 16 H 4.467080 3.857538 5.705625 4.987932 2.822026 17 S 3.029614 4.050017 3.482698 2.485285 3.699253 18 O 2.375381 4.881362 3.847093 3.673993 4.184624 19 O 4.266679 3.824010 4.703056 3.027298 3.559085 11 12 13 14 15 11 C 0.000000 12 H 2.693730 0.000000 13 H 4.232534 2.503109 0.000000 14 H 1.081036 2.501896 4.395876 0.000000 15 H 2.818646 5.013861 5.704834 3.856384 0.000000 16 H 1.082016 3.775566 5.159667 1.804209 2.241872 17 S 4.235171 3.580136 3.992128 4.859556 4.544144 18 O 3.419580 2.012439 3.151862 3.714330 4.793157 19 O 4.382102 4.401594 5.281981 5.072067 4.246637 16 17 18 19 16 H 0.000000 17 S 4.890572 0.000000 18 O 4.331835 1.701823 0.000000 19 O 4.800926 1.455779 2.610606 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 -0.344599 -0.986269 1.704255 2 6 0 -0.458391 0.400732 1.164098 3 6 0 0.849405 0.825822 0.540878 4 6 0 1.377418 -0.185115 -0.409131 5 6 0 0.463844 -1.402441 -0.528801 6 6 0 0.146612 -1.909807 0.862506 7 1 0 1.025646 2.715676 1.511896 8 1 0 -0.651009 -1.172809 2.726190 9 1 0 -0.849284 1.134926 1.890684 10 6 0 1.434764 1.992598 0.822012 11 6 0 2.513310 -0.082229 -1.099680 12 1 0 0.825600 -2.177415 -1.233889 13 1 0 0.303423 -2.953771 1.087782 14 1 0 2.862601 -0.836024 -1.791365 15 1 0 2.360172 2.318640 0.369041 16 1 0 3.175169 0.771190 -1.033516 17 16 0 -1.631607 0.251831 -0.296725 18 8 0 -0.786575 -0.978941 -1.113623 19 8 0 -1.568522 1.510260 -1.025882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584607 1.1196911 0.9681522 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 352.8158105796 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000413 -0.000469 0.002146 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582854081E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -0.000032534 0.000028042 0.000037970 2 6 0.000092627 0.000027075 -0.000078508 3 6 -0.000027995 -0.000011223 -0.000021950 4 6 0.000015550 0.000027687 0.000015267 5 6 -0.000036374 0.000028137 0.000053971 6 6 0.000020664 0.000013190 -0.000027679 7 1 0.000009549 -0.000011718 -0.000008456 8 1 0.000003396 -0.000010506 -0.000000053 9 1 0.000009403 -0.000004152 0.000018916 10 6 -0.000008566 -0.000001858 0.000017420 11 6 -0.000006126 -0.000013103 -0.000021476 12 1 -0.000017786 0.000011817 0.000024718 13 1 0.000001829 0.000002382 -0.000005761 14 1 0.000003663 -0.000000493 -0.000007685 15 1 0.000000434 -0.000003641 -0.000000980 16 1 0.000006724 -0.000018344 -0.000014179 17 16 -0.000002433 -0.000001305 0.000131699 18 8 -0.000020126 0.000018014 -0.000099236 19 8 -0.000011902 -0.000080000 -0.000013999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131699 RMS 0.000034072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086455 RMS 0.000021764 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= -1.24D-06 DEPred=-9.95D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9970D-02 Trust test= 1.25D+00 RLast= 2.00D-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 --- 0.03580 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14089 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.18220 0.20717 0.22112 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31231 0.32364 0.32781 0.33252 0.33749 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51917 0.58388 0.59041 Eigenvalues --- 0.94216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.30100461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37354 -0.25166 -0.27731 0.15543 Iteration 1 RMS(Cart)= 0.00243870 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000275 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 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55179 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R10 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R11 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R12 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R14 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R15 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R16 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R19 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R20 2.75102 0.00008 -0.00008 0.00012 0.00005 2.75107 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 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A9 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A12 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A13 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A17 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A18 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89182 A19 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A20 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A21 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A25 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A26 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A29 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A30 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A31 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A32 1.86895 -0.00004 -0.00009 0.00007 -0.00001 1.86894 A33 1.94252 0.00001 -0.00045 0.00006 -0.00040 1.94213 A34 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 D1 -0.88487 0.00001 -0.00029 -0.00027 -0.00056 -0.88543 D2 -3.12373 0.00000 -0.00024 0.00009 -0.00015 -3.12388 D3 1.05832 -0.00001 0.00003 -0.00021 -0.00018 1.05813 D4 2.25035 0.00001 -0.00033 -0.00019 -0.00051 2.24983 D5 0.01148 0.00000 -0.00028 0.00018 -0.00011 0.01138 D6 -2.08965 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 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 0.87018 -0.00001 0.00128 0.00084 0.00212 0.87230 D12 -2.28244 -0.00001 0.00101 0.00103 0.00205 -2.28039 D13 3.11833 -0.00001 0.00134 0.00033 0.00167 3.12001 D14 -0.03428 -0.00001 0.00107 0.00053 0.00160 -0.03268 D15 -1.08174 -0.00004 0.00110 0.00060 0.00170 -1.08004 D16 2.04883 -0.00004 0.00083 0.00080 0.00163 2.05046 D17 -0.93905 0.00001 0.00029 0.00029 0.00059 -0.93847 D18 -2.94336 0.00000 0.00076 0.00019 0.00096 -2.94240 D19 1.08020 0.00002 0.00014 0.00023 0.00037 1.08057 D20 -0.92410 0.00001 0.00061 0.00013 0.00074 -0.92336 D21 -3.08514 0.00000 0.00017 0.00034 0.00051 -3.08463 D22 1.19374 0.00000 0.00064 0.00024 0.00088 1.19462 D23 0.00607 -0.00001 -0.00167 -0.00114 -0.00281 0.00326 D24 -3.13606 -0.00002 -0.00319 -0.00165 -0.00484 -3.14090 D25 -3.12419 -0.00001 -0.00139 -0.00133 -0.00273 -3.12691 D26 0.01687 -0.00002 -0.00291 -0.00185 -0.00476 0.01211 D27 0.00328 -0.00001 -0.00004 -0.00041 -0.00046 0.00283 D28 -3.11954 0.00000 0.00004 -0.00025 -0.00021 -3.11974 D29 3.13243 -0.00001 -0.00034 -0.00020 -0.00054 3.13189 D30 0.00961 0.00000 -0.00026 -0.00003 -0.00029 0.00932 D31 -0.88297 0.00002 0.00116 0.00093 0.00209 -0.88089 D32 3.13770 0.00001 0.00092 0.00109 0.00201 3.13971 D33 1.13699 0.00003 0.00103 0.00104 0.00207 1.13905 D34 2.25914 0.00002 0.00262 0.00142 0.00403 2.26317 D35 -0.00338 0.00002 0.00237 0.00158 0.00396 0.00058 D36 -2.00409 0.00004 0.00249 0.00153 0.00402 -2.00008 D37 -3.13105 0.00001 0.00059 0.00048 0.00108 -3.12997 D38 -0.00237 -0.00001 0.00080 -0.00034 0.00046 -0.00191 D39 0.00996 0.00000 -0.00106 -0.00008 -0.00114 0.00882 D40 3.13864 -0.00002 -0.00086 -0.00090 -0.00176 3.13688 D41 0.92919 -0.00002 -0.00019 -0.00033 -0.00052 0.92867 D42 -2.23775 -0.00001 -0.00012 -0.00034 -0.00046 -2.23822 D43 -3.09541 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D44 0.02083 0.00000 0.00008 -0.00035 -0.00027 0.02056 D45 -1.10910 0.00001 0.00007 -0.00019 -0.00013 -1.10923 D46 2.00714 0.00002 0.00014 -0.00021 -0.00007 2.00707 D47 -0.99958 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D48 1.04176 -0.00001 0.00039 0.00026 0.00065 1.04241 D49 -3.12314 -0.00001 0.00043 0.00005 0.00048 -3.12267 D50 -0.06086 0.00000 -0.00047 -0.00034 -0.00081 -0.06167 D51 1.88346 -0.00003 -0.00064 -0.00022 -0.00087 1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007666 0.001800 NO RMS Displacement 0.002439 0.001200 NO Predicted change in Energy=-3.438892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122535 1.249828 1.566690 2 6 0 0.426592 -0.171924 1.227730 3 6 0 -0.801128 -0.846314 0.664222 4 6 0 -1.430781 -0.055846 -0.422993 5 6 0 -0.679479 1.242497 -0.707109 6 6 0 -0.463270 1.975246 0.600613 7 1 0 -0.757829 -2.587970 1.893149 8 1 0 0.378123 1.614828 2.553833 9 1 0 0.891477 -0.740615 2.052552 10 6 0 -1.239462 -2.027957 1.105385 11 6 0 -2.524513 -0.403531 -1.101675 12 1 0 -1.121393 1.858186 -1.515950 13 1 0 -0.758449 3.010822 0.675758 14 1 0 -2.949912 0.193602 -1.896112 15 1 0 -2.104776 -2.531481 0.698497 16 1 0 -3.071067 -1.319799 -0.921329 17 16 0 1.604806 -0.076001 -0.233088 18 8 0 0.628611 0.909136 -1.219754 19 8 0 1.720032 -1.420819 -0.778571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.461994 1.509848 0.000000 4 C 2.841903 2.487608 1.484365 0.000000 5 C 2.411109 2.639618 2.501696 1.526720 0.000000 6 C 1.342648 2.407378 2.842428 2.471676 1.514532 7 H 3.950988 2.771807 2.132018 3.497003 4.630331 8 H 1.083052 2.225619 3.319410 3.863260 3.448318 9 H 2.188423 1.104472 2.191699 3.462675 3.743844 10 C 3.579345 2.497111 1.335306 2.502352 3.780819 11 C 4.106170 3.766801 2.506891 1.333320 2.503845 12 H 3.379368 3.747717 3.488559 2.225713 1.108415 13 H 2.161248 3.440765 3.857390 3.326219 2.246226 14 H 4.748320 4.614410 3.500572 2.130742 2.769256 15 H 4.473586 3.500774 2.130836 2.800139 4.272016 16 H 4.795030 4.262592 2.809054 2.129895 3.511545 17 S 2.682192 1.879197 2.680870 3.041589 2.679756 18 O 2.852447 2.683222 2.945356 2.409795 1.443964 19 O 3.896742 2.694062 2.961073 3.452131 3.585528 6 7 8 9 10 6 C 0.000000 7 H 4.751880 0.000000 8 H 2.157060 4.403453 0.000000 9 H 3.364427 2.481601 2.462301 0.000000 10 C 4.108881 1.079887 4.240809 2.663696 0.000000 11 C 3.578420 4.106327 5.085450 4.661734 3.026753 12 H 2.219610 5.614485 4.344065 4.851765 4.689078 13 H 1.079442 5.729618 2.601492 4.323320 5.079887 14 H 3.948580 5.186605 5.735652 5.587574 4.107304 15 H 4.797365 1.801291 5.176768 3.744088 1.080677 16 H 4.469255 3.857540 5.708388 4.988104 2.822027 17 S 3.029788 4.051286 3.482899 2.484895 3.700204 18 O 2.375402 4.882840 3.847168 3.674066 4.185986 19 O 4.266405 3.826242 4.703274 3.027283 3.560409 11 12 13 14 15 11 C 0.000000 12 H 2.693647 0.000000 13 H 4.235098 2.502775 0.000000 14 H 1.081046 2.501769 4.399291 0.000000 15 H 2.818683 5.013980 5.703529 3.856466 0.000000 16 H 1.082033 3.775499 5.162671 1.804234 2.241814 17 S 4.232374 3.580360 3.992424 4.856315 4.545133 18 O 3.417488 2.012695 3.151822 3.711506 4.794678 19 O 4.376691 4.401056 5.281797 5.065928 4.247877 16 17 18 19 16 H 0.000000 17 S 4.887177 0.000000 18 O 4.329529 1.702046 0.000000 19 O 4.794290 1.455803 2.610465 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 -0.347961 -0.985626 1.704478 2 6 0 -0.458067 0.401663 1.164083 3 6 0 0.851637 0.823128 0.542245 4 6 0 1.376412 -0.188265 -0.409088 5 6 0 0.460464 -1.403880 -0.528223 6 6 0 0.141349 -1.910372 0.862977 7 1 0 1.033886 2.711029 1.515957 8 1 0 -0.655349 -1.171241 2.726271 9 1 0 -0.847629 1.136860 1.890434 10 6 0 1.440997 1.987373 0.825494 11 6 0 2.510448 -0.086060 -1.102817 12 1 0 0.820911 -2.179934 -1.232781 13 1 0 0.295551 -2.954703 1.088342 14 1 0 2.856920 -0.839711 -1.796091 15 1 0 2.367905 2.310735 0.373675 16 1 0 3.173162 0.766842 -1.038305 17 16 0 -1.630451 0.256196 -0.297333 18 8 0 -0.788712 -0.977490 -1.113700 19 8 0 -1.562514 1.514143 -1.026934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576701 1.1198697 0.9688651 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 352.8224682136 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000195 0.000036 0.001299 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587808566E-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 0.000005347 -0.000001512 0.000018359 2 6 0.000019469 0.000030708 -0.000001005 3 6 -0.000009403 -0.000011206 -0.000029394 4 6 0.000018487 0.000000509 -0.000014833 5 6 -0.000036385 0.000025515 0.000062061 6 6 -0.000000246 -0.000008210 -0.000031479 7 1 0.000002093 -0.000003118 0.000000184 8 1 -0.000000921 -0.000005194 0.000001463 9 1 -0.000006581 -0.000000061 0.000015265 10 6 0.000008700 0.000000428 0.000002712 11 6 0.000012614 -0.000013727 -0.000017695 12 1 -0.000003983 0.000004436 0.000011283 13 1 0.000003370 0.000006130 -0.000003843 14 1 -0.000004660 0.000006152 0.000005503 15 1 -0.000003606 0.000000952 0.000002387 16 1 -0.000001207 -0.000001294 0.000001825 17 16 -0.000002219 0.000038864 0.000035667 18 8 -0.000003363 0.000012285 -0.000047293 19 8 0.000002493 -0.000081659 -0.000011167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081659 RMS 0.000020351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079815 RMS 0.000013320 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= -4.95D-07 DEPred=-3.44D-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 --- 0.03751 0.04961 0.05281 0.05394 0.06937 Eigenvalues --- 0.08022 0.08233 0.10619 0.11449 0.12226 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20635 0.21733 Eigenvalues --- 0.25011 0.25047 0.28145 0.28691 0.29757 Eigenvalues --- 0.31309 0.32187 0.32782 0.33180 0.33622 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37608 0.51867 0.58404 0.59061 Eigenvalues --- 0.94147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.30521922D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53564 -0.54973 -0.17435 0.23571 -0.04727 Iteration 1 RMS(Cart)= 0.00077362 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 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R16 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 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 2.18556 A4 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A12 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A17 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A18 1.89182 -0.00003 -0.00034 -0.00010 -0.00045 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A20 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A25 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A29 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A32 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.88543 0.00001 -0.00012 0.00011 0.00000 -0.88543 D2 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D3 1.05813 -0.00001 -0.00020 0.00004 -0.00016 1.05798 D4 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D5 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D6 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 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 -0.00001 0.00018 0.00017 -0.00206 D11 0.87230 -0.00001 0.00040 0.00006 0.00047 0.87277 D12 -2.28039 0.00000 0.00010 0.00033 0.00043 -2.27996 D13 3.12001 -0.00001 0.00019 0.00011 0.00031 3.12031 D14 -0.03268 0.00000 -0.00011 0.00038 0.00027 -0.03242 D15 -1.08004 -0.00002 0.00021 0.00009 0.00030 -1.07974 D16 2.05046 -0.00002 -0.00010 0.00036 0.00026 2.05072 D17 -0.93847 0.00001 0.00023 0.00008 0.00031 -0.93816 D18 -2.94240 -0.00001 0.00021 0.00001 0.00023 -2.94217 D19 1.08057 0.00002 0.00027 0.00009 0.00036 1.08093 D20 -0.92336 0.00000 0.00025 0.00003 0.00028 -0.92309 D21 -3.08463 0.00000 0.00023 0.00000 0.00022 -3.08441 D22 1.19462 -0.00001 0.00021 -0.00006 0.00014 1.19477 D23 0.00326 0.00000 -0.00065 -0.00021 -0.00086 0.00240 D24 -3.14090 0.00000 -0.00133 -0.00007 -0.00140 3.14089 D25 -3.12691 -0.00001 -0.00033 -0.00048 -0.00082 -3.12773 D26 0.01211 0.00000 -0.00102 -0.00034 -0.00136 0.01075 D27 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D28 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D29 3.13189 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D30 0.00932 0.00000 -0.00051 0.00030 -0.00021 0.00911 D31 -0.88089 0.00001 0.00063 0.00020 0.00083 -0.88006 D32 3.13971 0.00001 0.00067 0.00006 0.00073 3.14044 D33 1.13905 0.00003 0.00069 0.00020 0.00088 1.13994 D34 2.26317 0.00001 0.00128 0.00007 0.00135 2.26452 D35 0.00058 0.00000 0.00132 -0.00007 0.00125 0.00183 D36 -2.00008 0.00002 0.00134 0.00006 0.00140 -1.99867 D37 -3.12997 -0.00001 0.00016 -0.00024 -0.00007 -3.13004 D38 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D39 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D40 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D41 0.92867 -0.00001 -0.00034 -0.00004 -0.00038 0.92829 D42 -2.23822 -0.00001 -0.00026 -0.00022 -0.00047 -2.23869 D43 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09593 D44 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D45 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D46 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D47 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D48 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D49 -3.12267 0.00000 0.00005 0.00009 0.00014 -3.12253 D50 -0.06167 0.00000 -0.00024 -0.00011 -0.00036 -0.06203 D51 1.88259 -0.00002 -0.00034 -0.00018 -0.00052 1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-7.395021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122879 1.249870 1.566874 2 6 0 0.426715 -0.171851 1.227636 3 6 0 -0.801218 -0.846152 0.664384 4 6 0 -1.430757 -0.055807 -0.422982 5 6 0 -0.679876 1.242860 -0.706652 6 6 0 -0.463151 1.975411 0.601026 7 1 0 -0.757959 -2.587579 1.893653 8 1 0 0.378797 1.614683 2.553996 9 1 0 0.891695 -0.740627 2.052381 10 6 0 -1.239685 -2.027611 1.105907 11 6 0 -2.523752 -0.404141 -1.102526 12 1 0 -1.122150 1.858798 -1.515091 13 1 0 -0.758113 3.011049 0.676294 14 1 0 -2.949121 0.192965 -1.897004 15 1 0 -2.105215 -2.531037 0.699352 16 1 0 -3.069808 -1.320822 -0.922729 17 16 0 1.604255 -0.076293 -0.233655 18 8 0 0.628024 0.909454 -1.219922 19 8 0 1.718557 -1.421282 -0.779093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.748966 4.614405 3.500566 2.130741 2.769240 15 H 4.473506 3.500787 2.130838 2.800230 4.272088 16 H 4.795813 4.262613 2.809046 2.129905 3.511542 17 S 2.682366 1.879123 2.680570 3.040981 2.679766 18 O 2.852592 2.683335 2.945419 2.409445 1.444024 19 O 3.896768 2.693863 2.960349 3.451017 3.585440 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462146 0.000000 10 C 4.108782 1.079892 4.240607 2.663630 0.000000 11 C 3.579167 4.106399 5.086314 4.661753 3.026823 12 H 2.219420 5.614484 4.343949 4.851745 4.689096 13 H 1.079452 5.729450 2.601570 4.323258 5.079820 14 H 3.949344 5.186684 5.736525 5.587585 4.107384 15 H 4.797303 1.801291 5.176583 3.744026 1.080679 16 H 4.470082 3.857632 5.709437 4.988127 2.822103 17 S 3.029909 4.051179 3.483123 2.484963 3.700009 18 O 2.375452 4.883087 3.847326 3.674269 4.186188 19 O 4.266392 3.825827 4.703352 3.027249 3.559784 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.081050 2.501736 4.400452 0.000000 15 H 2.818798 5.014063 5.703502 3.856608 0.000000 16 H 1.082038 3.775480 5.163905 1.804253 2.241920 17 S 4.231178 3.580494 3.992552 4.855148 4.544936 18 O 3.416578 2.012830 3.151779 3.710493 4.794913 19 O 4.374514 4.401162 5.281819 5.063866 4.247186 16 17 18 19 16 H 0.000000 17 S 4.885749 0.000000 18 O 4.328558 1.702189 0.000000 19 O 4.791572 1.455872 2.610733 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 -0.349392 -0.986058 1.704309 2 6 0 -0.458297 0.401430 1.164211 3 6 0 0.851959 0.822207 0.542980 4 6 0 1.376085 -0.189023 -0.408880 5 6 0 0.459719 -1.404293 -0.528134 6 6 0 0.139614 -1.910895 0.862732 7 1 0 1.035346 2.709401 1.517867 8 1 0 -0.657329 -1.171669 2.725933 9 1 0 -0.847544 1.136668 1.890729 10 6 0 1.442159 1.985796 0.827168 11 6 0 2.509636 -0.086668 -1.103388 12 1 0 0.820060 -2.180528 -1.232529 13 1 0 0.292874 -2.955437 1.087809 14 1 0 2.855667 -0.840236 -1.796979 15 1 0 2.369536 2.308655 0.375944 16 1 0 3.172469 0.766162 -1.039054 17 16 0 -1.629880 0.257549 -0.297910 18 8 0 -0.788905 -0.976903 -1.114206 19 8 0 -1.560083 1.515805 -1.026938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201246 0.9691570 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 352.8268302413 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000129 0.000360 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812411E-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 0.000003643 -0.000006950 0.000001658 2 6 -0.000001875 0.000008603 0.000015834 3 6 -0.000008761 -0.000005761 -0.000013556 4 6 -0.000002477 -0.000003393 0.000001038 5 6 -0.000015795 0.000003753 0.000016739 6 6 0.000001548 -0.000006342 -0.000008041 7 1 -0.000001500 0.000001315 0.000001403 8 1 -0.000000856 0.000000531 -0.000000473 9 1 -0.000002390 0.000000550 0.000000814 10 6 0.000003928 0.000002424 -0.000001067 11 6 -0.000002594 0.000000411 0.000005102 12 1 -0.000000793 0.000001374 -0.000002762 13 1 0.000000981 0.000003442 0.000001095 14 1 0.000000911 -0.000000007 -0.000000066 15 1 -0.000000723 0.000000683 0.000000259 16 1 0.000003272 -0.000001194 -0.000002023 17 16 0.000001258 0.000028020 -0.000014375 18 8 0.000019430 -0.000001654 0.000000493 19 8 0.000002792 -0.000025805 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028020 RMS 0.000007858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024835 RMS 0.000003968 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= -1.00D-07 DEPred=-7.40D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.06D-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 --- 0.03854 0.04960 0.05279 0.05323 0.07017 Eigenvalues --- 0.07157 0.08247 0.09999 0.11240 0.11811 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20685 0.22402 Eigenvalues --- 0.24955 0.25056 0.28108 0.28694 0.29816 Eigenvalues --- 0.31375 0.31939 0.32793 0.33195 0.33903 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37629 0.51679 0.58427 0.59210 Eigenvalues --- 0.91266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.13066907D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09799 -0.09045 -0.03510 0.03146 -0.00390 Iteration 1 RMS(Cart)= 0.00008233 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 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R10 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R11 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 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 2.18556 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D2 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D3 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D4 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D5 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D6 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 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 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D12 -2.27996 0.00000 -0.00006 0.00012 0.00006 -2.27990 D13 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D14 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D15 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D16 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D17 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D18 -2.94217 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D19 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D20 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D21 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D22 1.19477 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D23 0.00240 0.00000 0.00001 -0.00003 -0.00002 0.00238 D24 3.14089 0.00000 -0.00002 -0.00008 -0.00011 3.14078 D25 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D26 0.01075 0.00000 0.00001 -0.00019 -0.00018 0.01057 D27 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D28 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D29 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D30 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D31 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D32 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D33 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D34 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D35 0.00183 0.00000 0.00005 0.00006 0.00010 0.00194 D36 -1.99867 0.00000 0.00006 0.00007 0.00013 -1.99854 D37 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D38 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D39 0.00816 0.00000 -0.00002 -0.00003 -0.00005 0.00810 D40 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D41 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D42 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D43 -3.09593 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D44 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D45 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D46 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D47 -0.99934 0.00000 -0.00002 0.00000 -0.00001 -0.99936 D48 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D49 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88208 -0.00001 -0.00003 -0.00005 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.150722D-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(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,18) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6045 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,18) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,18) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,18) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(2,17,19) 107.0713 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2816 -DE/DX = 0.0 ! ! A34 A(5,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9053 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4918 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6321 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7808 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8573 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -61.8645 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -168.5742 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) 61.9326 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -52.8889 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) -176.7235 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) 68.455 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1377 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9596 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2058 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6161 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) -178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4235 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9341 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) 65.3136 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7474 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.105 -DE/DX = 0.0 ! ! D36 D(11,4,5,18) -114.5155 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3383 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4674 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) 179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3835 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1618 -DE/DX = 0.0 ! ! D45 D(18,5,6,1) -63.5596 -DE/DX = 0.0 ! ! D46 D(18,5,6,13) 114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,18,17) -57.258 -DE/DX = 0.0 ! ! D48 D(6,5,18,17) 59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,18,17) -178.9076 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) -3.554 -DE/DX = 0.0 ! ! D51 D(19,17,18,5) 107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122879 1.249870 1.566874 2 6 0 0.426715 -0.171851 1.227636 3 6 0 -0.801218 -0.846152 0.664384 4 6 0 -1.430757 -0.055807 -0.422982 5 6 0 -0.679876 1.242860 -0.706652 6 6 0 -0.463151 1.975411 0.601026 7 1 0 -0.757959 -2.587579 1.893653 8 1 0 0.378797 1.614683 2.553996 9 1 0 0.891695 -0.740627 2.052381 10 6 0 -1.239685 -2.027611 1.105907 11 6 0 -2.523752 -0.404141 -1.102526 12 1 0 -1.122150 1.858798 -1.515091 13 1 0 -0.758113 3.011049 0.676294 14 1 0 -2.949121 0.192965 -1.897004 15 1 0 -2.105215 -2.531037 0.699352 16 1 0 -3.069808 -1.320822 -0.922729 17 16 0 1.604255 -0.076293 -0.233655 18 8 0 0.628024 0.909454 -1.219922 19 8 0 1.718557 -1.421282 -0.779093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.748966 4.614405 3.500566 2.130741 2.769240 15 H 4.473506 3.500787 2.130838 2.800230 4.272088 16 H 4.795813 4.262613 2.809046 2.129905 3.511542 17 S 2.682366 1.879123 2.680570 3.040981 2.679766 18 O 2.852592 2.683335 2.945419 2.409445 1.444024 19 O 3.896768 2.693863 2.960349 3.451017 3.585440 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462146 0.000000 10 C 4.108782 1.079892 4.240607 2.663630 0.000000 11 C 3.579167 4.106399 5.086314 4.661753 3.026823 12 H 2.219420 5.614484 4.343949 4.851745 4.689096 13 H 1.079452 5.729450 2.601570 4.323258 5.079820 14 H 3.949344 5.186684 5.736525 5.587585 4.107384 15 H 4.797303 1.801291 5.176583 3.744026 1.080679 16 H 4.470082 3.857632 5.709437 4.988127 2.822103 17 S 3.029909 4.051179 3.483123 2.484963 3.700009 18 O 2.375452 4.883087 3.847326 3.674269 4.186188 19 O 4.266392 3.825827 4.703352 3.027249 3.559784 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.081050 2.501736 4.400452 0.000000 15 H 2.818798 5.014063 5.703502 3.856608 0.000000 16 H 1.082038 3.775480 5.163905 1.804253 2.241920 17 S 4.231178 3.580494 3.992552 4.855148 4.544936 18 O 3.416578 2.012830 3.151779 3.710493 4.794913 19 O 4.374514 4.401162 5.281819 5.063866 4.247186 16 17 18 19 16 H 0.000000 17 S 4.885749 0.000000 18 O 4.328558 1.702189 0.000000 19 O 4.791572 1.455872 2.610733 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 -0.349392 -0.986058 1.704309 2 6 0 -0.458297 0.401430 1.164211 3 6 0 0.851959 0.822207 0.542980 4 6 0 1.376085 -0.189023 -0.408880 5 6 0 0.459719 -1.404293 -0.528134 6 6 0 0.139614 -1.910895 0.862732 7 1 0 1.035346 2.709401 1.517867 8 1 0 -0.657329 -1.171669 2.725933 9 1 0 -0.847544 1.136668 1.890729 10 6 0 1.442159 1.985796 0.827168 11 6 0 2.509636 -0.086668 -1.103388 12 1 0 0.820060 -2.180528 -1.232529 13 1 0 0.292874 -2.955437 1.087809 14 1 0 2.855667 -0.840236 -1.796979 15 1 0 2.369536 2.308655 0.375944 16 1 0 3.172469 0.766162 -1.039054 17 16 0 -1.629880 0.257549 -0.297910 18 8 0 -0.788905 -0.976903 -1.114206 19 8 0 -1.560083 1.515805 -1.026938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201246 0.9691570 ********************************************************************** 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 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 H 0.162771 16 H 0.160702 17 S 1.177460 18 O -0.572395 19 O -0.652713 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 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 17 S 1.177460 18 O -0.572395 19 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268302413D+02 E-N=-6.337254995947D+02 KE=-3.453672801271D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|01-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.1228788477,1.2498696605,1.5668737787|C,0.426714 5338,-0.1718510739,1.2276360813|C,-0.8012175969,-0.8461523926,0.664384 1337|C,-1.4307573104,-0.0558074528,-0.4229816007|C,-0.6798756923,1.242 860006,-0.7066518437|C,-0.4631508867,1.975410503,0.6010257682|H,-0.757 9593181,-2.5875790386,1.8936525778|H,0.3787966359,1.6146827586,2.55399 57441|H,0.8916951054,-0.7406268098,2.0523810196|C,-1.239685209,-2.0276 107473,1.1059072797|C,-2.5237522548,-0.4041413173,-1.1025263032|H,-1.1 221495584,1.8587977612,-1.5150907988|H,-0.7581131593,3.0110494154,0.67 62940836|H,-2.9491209082,0.1929649647,-1.897004468|H,-2.1052154344,-2. 5310371175,0.6993516471|H,-3.0698078794,-1.3208217871,-0.9227291782|S, 1.6042552024,-0.0762929555,-0.2336549469|O,0.6280237279,0.9094544494,- 1.219921765|O,1.7185571547,-1.4212818265,-0.7790932093||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.674e-009|RMSF=7.858e-006|Dip ole=-0.4067706,0.7352637,1.2792658|PG=C01 [X(C8H8O2S1)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 14:48:52 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1228788477,1.2498696605,1.5668737787 C,0,0.4267145338,-0.1718510739,1.2276360813 C,0,-0.8012175969,-0.8461523926,0.6643841337 C,0,-1.4307573104,-0.0558074528,-0.4229816007 C,0,-0.6798756923,1.242860006,-0.7066518437 C,0,-0.4631508867,1.975410503,0.6010257682 H,0,-0.7579593181,-2.5875790386,1.8936525778 H,0,0.3787966359,1.6146827586,2.5539957441 H,0,0.8916951054,-0.7406268098,2.0523810196 C,0,-1.239685209,-2.0276107473,1.1059072797 C,0,-2.5237522548,-0.4041413173,-1.1025263032 H,0,-1.1221495584,1.8587977612,-1.5150907988 H,0,-0.7581131593,3.0110494154,0.6762940836 H,0,-2.9491209082,0.1929649647,-1.897004468 H,0,-2.1052154344,-2.5310371175,0.6993516471 H,0,-3.0698078794,-1.3208217871,-0.9227291782 S,0,1.6042552024,-0.0762929555,-0.2336549469 O,0,0.6280237279,0.9094544494,-1.219921765 O,0,1.7185571547,-1.4212818265,-0.7790932093 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(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.8221 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.0188 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6045 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5855 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3285 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 108.3675 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.714 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 106.7967 calculate D2E/DX2 analytically ! ! A21 A(12,5,18) 103.3239 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9837 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0238 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6087 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.4198 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5601 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.3897 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 96.9288 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 107.0713 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2816 calculate D2E/DX2 analytically ! ! A34 A(5,18,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.7314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.9784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 60.6176 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.9053 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.6584 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 179.4918 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.3099 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.0059 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -130.6321 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 178.7808 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -1.8573 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -61.8645 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 117.4974 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -53.7527 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -168.5742 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) 61.9326 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) -52.8889 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) -176.7235 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) 68.455 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.1377 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.9596 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.2058 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.6161 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 0.1517 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) -178.7576 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 179.431 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) 0.5217 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -50.4235 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 179.9341 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,18) 65.3136 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 129.7474 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 0.105 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,18) -114.5155 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.3383 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) -0.097 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.4674 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) 179.7087 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 53.1872 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -128.2675 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -177.3835 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 1.1618 calculate D2E/DX2 analytically ! ! D45 D(18,5,6,1) -63.5596 calculate D2E/DX2 analytically ! ! D46 D(18,5,6,13) 114.9857 calculate D2E/DX2 analytically ! ! D47 D(4,5,18,17) -57.258 calculate D2E/DX2 analytically ! ! D48 D(6,5,18,17) 59.7406 calculate D2E/DX2 analytically ! ! D49 D(12,5,18,17) -178.9076 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) -3.554 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,5) 107.835 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 0.122879 1.249870 1.566874 2 6 0 0.426715 -0.171851 1.227636 3 6 0 -0.801218 -0.846152 0.664384 4 6 0 -1.430757 -0.055807 -0.422982 5 6 0 -0.679876 1.242860 -0.706652 6 6 0 -0.463151 1.975411 0.601026 7 1 0 -0.757959 -2.587579 1.893653 8 1 0 0.378797 1.614683 2.553996 9 1 0 0.891695 -0.740627 2.052381 10 6 0 -1.239685 -2.027611 1.105907 11 6 0 -2.523752 -0.404141 -1.102526 12 1 0 -1.122150 1.858798 -1.515091 13 1 0 -0.758113 3.011049 0.676294 14 1 0 -2.949121 0.192965 -1.897004 15 1 0 -2.105215 -2.531037 0.699352 16 1 0 -3.069808 -1.320822 -0.922729 17 16 0 1.604255 -0.076293 -0.233655 18 8 0 0.628024 0.909454 -1.219922 19 8 0 1.718557 -1.421282 -0.779093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.748966 4.614405 3.500566 2.130741 2.769240 15 H 4.473506 3.500787 2.130838 2.800230 4.272088 16 H 4.795813 4.262613 2.809046 2.129905 3.511542 17 S 2.682366 1.879123 2.680570 3.040981 2.679766 18 O 2.852592 2.683335 2.945419 2.409445 1.444024 19 O 3.896768 2.693863 2.960349 3.451017 3.585440 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462146 0.000000 10 C 4.108782 1.079892 4.240607 2.663630 0.000000 11 C 3.579167 4.106399 5.086314 4.661753 3.026823 12 H 2.219420 5.614484 4.343949 4.851745 4.689096 13 H 1.079452 5.729450 2.601570 4.323258 5.079820 14 H 3.949344 5.186684 5.736525 5.587585 4.107384 15 H 4.797303 1.801291 5.176583 3.744026 1.080679 16 H 4.470082 3.857632 5.709437 4.988127 2.822103 17 S 3.029909 4.051179 3.483123 2.484963 3.700009 18 O 2.375452 4.883087 3.847326 3.674269 4.186188 19 O 4.266392 3.825827 4.703352 3.027249 3.559784 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.081050 2.501736 4.400452 0.000000 15 H 2.818798 5.014063 5.703502 3.856608 0.000000 16 H 1.082038 3.775480 5.163905 1.804253 2.241920 17 S 4.231178 3.580494 3.992552 4.855148 4.544936 18 O 3.416578 2.012830 3.151779 3.710493 4.794913 19 O 4.374514 4.401162 5.281819 5.063866 4.247186 16 17 18 19 16 H 0.000000 17 S 4.885749 0.000000 18 O 4.328558 1.702189 0.000000 19 O 4.791572 1.455872 2.610733 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 -0.349392 -0.986058 1.704309 2 6 0 -0.458297 0.401430 1.164211 3 6 0 0.851959 0.822207 0.542980 4 6 0 1.376085 -0.189023 -0.408880 5 6 0 0.459719 -1.404293 -0.528134 6 6 0 0.139614 -1.910895 0.862732 7 1 0 1.035346 2.709401 1.517867 8 1 0 -0.657329 -1.171669 2.725933 9 1 0 -0.847544 1.136668 1.890729 10 6 0 1.442159 1.985796 0.827168 11 6 0 2.509636 -0.086668 -1.103388 12 1 0 0.820060 -2.180528 -1.232529 13 1 0 0.292874 -2.955437 1.087809 14 1 0 2.855667 -0.840236 -1.796979 15 1 0 2.369536 2.308655 0.375944 16 1 0 3.172469 0.766162 -1.039054 17 16 0 -1.629880 0.257549 -0.297910 18 8 0 -0.788905 -0.976903 -1.114206 19 8 0 -1.560083 1.515805 -1.026938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201246 0.9691570 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 352.8268302413 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\Extension\at3815PM6optextendopdt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812390E-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 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572395 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 H 0.162771 16 H 0.160702 17 S 1.177460 18 O -0.572395 19 O -0.652713 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 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 17 S 1.177460 18 O -0.572395 19 O -0.652713 APT charges: 1 1 C -0.051667 2 C -0.547229 3 C 0.177798 4 C -0.046814 5 C 0.368577 6 C -0.365460 7 H 0.205941 8 H 0.173206 9 H 0.170822 10 C -0.468797 11 C -0.393365 12 H 0.104675 13 H 0.202666 14 H 0.202104 15 H 0.175469 16 H 0.170109 17 S 1.409616 18 O -0.772970 19 O -0.714674 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 0.177798 4 C -0.046814 5 C 0.473252 6 C -0.162794 10 C -0.087387 11 C -0.021153 17 S 1.409616 18 O -0.772970 19 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268302413D+02 E-N=-6.337254996389D+02 KE=-3.453672801466D+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 --- -1.5158 -0.7631 -0.0914 0.1475 0.2626 0.7322 Low frequencies --- 55.6703 111.0945 177.5277 Diagonal vibrational polarizability: 31.2514308 11.5906408 24.4037537 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 111.0945 177.5277 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 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 4 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 6 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 7 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 8 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 11 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 12 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 13 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 16 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 17 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 19 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 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 -- 14.5740 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 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 4 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 5 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 6 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 7 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 8 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 9 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 11 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 12 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 13 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 14 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 1 0.06 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 16 1 0.05 -0.10 0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 17 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 18 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 19 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 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 35.0481 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 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 4 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 5 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 6 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 7 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 8 1 0.60 0.06 0.26 0.20 -0.02 0.01 -0.18 -0.18 -0.10 9 1 -0.11 -0.06 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 10 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 11 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 12 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 13 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 14 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 15 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 16 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 17 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 18 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 19 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0214 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 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 4 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 6 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 7 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 8 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 11 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 13 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 14 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 15 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 16 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 17 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 19 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 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 0.15 0.05 0.00 0.00 -0.05 0.06 0.03 -0.03 0.05 4 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 0.05 -0.03 0.04 5 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 -0.02 0.03 -0.03 6 6 0.07 -0.08 0.11 0.00 0.03 -0.07 0.02 0.06 -0.02 7 1 0.16 -0.16 0.39 0.28 -0.29 0.45 -0.07 0.05 -0.10 8 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 -0.02 -0.05 0.01 9 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 0.02 0.02 10 6 0.06 0.12 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.00 11 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 0.01 0.00 -0.01 12 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 -0.05 0.04 -0.05 13 1 0.32 -0.02 0.19 -0.08 0.04 0.01 0.11 0.07 -0.03 14 1 0.12 0.08 0.07 -0.03 -0.01 0.01 0.34 -0.29 0.47 15 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 0.02 -0.02 0.04 16 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 -0.34 0.32 -0.54 17 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 -0.02 0.05 -0.09 0.03 0.02 0.07 -0.06 -0.01 -0.03 19 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4326 698.0355 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8101 47.3912 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 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.18 -0.17 0.28 4 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 5 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 6 6 0.04 0.00 -0.02 0.06 0.05 -0.03 -0.03 -0.05 0.02 7 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 -0.21 0.19 -0.34 8 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 0.25 0.22 0.05 9 1 0.04 0.06 -0.01 0.30 0.07 0.34 -0.16 0.04 -0.23 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 -0.02 -0.01 0.04 12 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 13 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 -0.13 -0.05 0.06 14 1 0.05 0.09 -0.01 0.04 0.03 0.02 0.20 -0.22 0.37 15 1 0.16 -0.04 0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 16 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 -0.02 -0.01 0.02 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 -0.01 0.01 0.02 18 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 0.09 0.03 0.07 19 8 0.00 -0.09 0.03 0.01 0.03 -0.02 0.01 0.00 0.01 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 15.1179 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 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 6 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 7 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 11 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 12 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 13 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 16 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 17 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 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 -- 7.2911 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 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 6 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 7 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 8 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 11 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 12 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 13 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 14 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 15 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 16 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.6130 1035.9535 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1392 66.3674 132.8063 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 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 6 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 7 1 0.34 -0.28 0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 8 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 10 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 11 6 0.03 -0.02 0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 12 1 -0.03 -0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 13 1 -0.01 -0.01 -0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 14 1 -0.10 0.07 -0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 15 1 0.34 -0.30 0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 16 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 17 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 8 0.02 -0.01 0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 19 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8694 1074.0077 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5109 138.7819 118.8290 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 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 6 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 7 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 8 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 9 1 0.05 -0.35 0.27 0.24 -0.34 0.42 -0.45 0.43 -0.64 10 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 11 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 12 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 13 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 14 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 15 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 16 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 18 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4908 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3550 3.5693 6.1178 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 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 5 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 6 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 7 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 12 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 13 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 15 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 16 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1198.6419 1225.2984 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4611 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 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 4 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 6 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 7 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 8 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 11 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 13 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 14 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 15 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 16 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3357 1312.7009 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4337 0.2459 18.1644 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 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 4 6 0.00 0.00 0.00 0.06 0.20 0.08 -0.04 -0.02 0.01 5 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 6 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 7 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 -0.39 -0.27 0.10 8 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 -0.01 0.03 0.00 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 0.05 0.07 -0.04 10 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.05 0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 12 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 -0.06 -0.04 0.02 13 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 0.01 0.00 0.00 14 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 15 1 0.00 0.15 0.10 0.03 -0.42 -0.26 0.05 -0.43 -0.28 16 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 0.28 -0.23 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9564 1790.8905 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 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 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 4 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 5 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 8 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 10 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 11 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 12 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 16 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4506 2705.5046 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9289 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 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 11 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 13 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 14 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 15 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 16 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8799 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9152 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 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 7 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 9 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 11 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 14 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 15 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 16 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 8 1 0.13 0.07 -0.42 0.01 0.00 -0.03 -0.02 -0.01 0.05 9 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 11 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 13 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 14 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 15 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 16 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692591611.196781862.17636 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 -45.841793 -105.554630 Total V=0 0.104883D+17 16.020703 36.889033 Vib (Bot) 0.235172D-59 -59.628614 -137.299958 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 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 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143705 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 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 0.000003642 -0.000006951 0.000001659 2 6 -0.000001874 0.000008606 0.000015836 3 6 -0.000008763 -0.000005760 -0.000013554 4 6 -0.000002475 -0.000003393 0.000001036 5 6 -0.000015795 0.000003753 0.000016740 6 6 0.000001548 -0.000006343 -0.000008042 7 1 -0.000001501 0.000001316 0.000001403 8 1 -0.000000856 0.000000532 -0.000000472 9 1 -0.000002390 0.000000550 0.000000814 10 6 0.000003929 0.000002424 -0.000001067 11 6 -0.000002595 0.000000411 0.000005103 12 1 -0.000000794 0.000001374 -0.000002762 13 1 0.000000981 0.000003442 0.000001095 14 1 0.000000912 -0.000000008 -0.000000067 15 1 -0.000000723 0.000000683 0.000000259 16 1 0.000003272 -0.000001194 -0.000002023 17 16 0.000001258 0.000028014 -0.000014379 18 8 0.000019431 -0.000001654 0.000000494 19 8 0.000002793 -0.000025802 -0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028014 RMS 0.000007858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024832 RMS 0.000003968 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= 65.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014737 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 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 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 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D2 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D3 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D4 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D5 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D6 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -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 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D12 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D13 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D14 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D15 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D16 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D17 -0.93816 0.00000 0.00000 0.00010 0.00010 -0.93807 D18 -2.94217 0.00000 0.00000 -0.00008 -0.00008 -2.94225 D19 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D20 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D21 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D22 1.19477 0.00000 0.00000 -0.00012 -0.00012 1.19465 D23 0.00240 0.00000 0.00000 -0.00014 -0.00014 0.00227 D24 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D25 -3.12773 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D26 0.01075 0.00000 0.00000 -0.00029 -0.00029 0.01046 D27 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D28 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D29 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D30 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D31 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D32 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D33 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D34 2.26452 0.00000 0.00000 0.00020 0.00020 2.26472 D35 0.00183 0.00000 0.00000 0.00009 0.00009 0.00193 D36 -1.99867 0.00000 0.00000 0.00015 0.00015 -1.99852 D37 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D38 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D39 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D40 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D41 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D42 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D43 -3.09593 0.00000 0.00000 0.00003 0.00003 -3.09590 D44 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D45 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D46 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D47 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D48 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D49 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88208 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-7.498580D-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(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,18) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6045 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,18) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,18) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,18) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,11,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.9288 -DE/DX = 0.0 ! ! A32 A(2,17,19) 107.0713 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2816 -DE/DX = 0.0 ! ! A34 A(5,18,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9053 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4918 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6321 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7808 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8573 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -61.8645 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -168.5742 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) 61.9326 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -52.8889 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) -176.7235 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) 68.455 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1377 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9596 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2058 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6161 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) -178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4235 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9341 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) 65.3136 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7474 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.105 -DE/DX = 0.0 ! ! D36 D(11,4,5,18) -114.5155 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3383 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4674 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) 179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3835 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1618 -DE/DX = 0.0 ! ! D45 D(18,5,6,1) -63.5596 -DE/DX = 0.0 ! ! D46 D(18,5,6,13) 114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,18,17) -57.258 -DE/DX = 0.0 ! ! D48 D(6,5,18,17) 59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,18,17) -178.9076 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) -3.554 -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 Fri Dec 01 14:48:57 2017.