Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12320. 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 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_ PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45981 1.55424 -0.51654 C 0.6398 0.69007 -0.33172 C 0.49965 -0.66571 -0.79423 C -0.78044 -1.26395 -0.55601 H 1.97705 2.34913 0.04516 H -0.3151 2.40964 -1.21068 C 1.89505 1.26872 -0.07201 C 1.69595 -1.49474 -0.35841 H -0.70735 -2.08695 0.18245 C 2.93515 -0.91149 -0.10275 C 3.03662 0.47751 0.04027 H 1.62297 -2.57579 -0.46603 H 3.82331 -1.53477 -0.01227 H 4.0027 0.93666 0.24075 O -1.6381 1.04451 -0.47446 S -2.07961 -0.43277 -0.32172 H -0.5617 1.93581 0.52288 H -0.85325 -1.74737 -1.55208 O -1.85421 -0.46542 -1.82456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4107 estimate D2E/DX2 ! ! R2 R(1,6) 1.1111 estimate D2E/DX2 ! ! R3 R(1,15) 1.2845 estimate D2E/DX2 ! ! R4 R(1,17) 1.1119 estimate D2E/DX2 ! ! R5 R(2,3) 1.4393 estimate D2E/DX2 ! ! R6 R(2,7) 1.4064 estimate D2E/DX2 ! ! R7 R(3,4) 1.4329 estimate D2E/DX2 ! ! R8 R(3,8) 1.5193 estimate D2E/DX2 ! ! R9 R(4,9) 1.1082 estimate D2E/DX2 ! ! R10 R(4,16) 1.56 estimate D2E/DX2 ! ! R11 R(4,18) 1.1096 estimate D2E/DX2 ! ! R12 R(5,7) 1.0898 estimate D2E/DX2 ! ! R13 R(7,11) 1.3935 estimate D2E/DX2 ! ! R14 R(8,10) 1.3933 estimate D2E/DX2 ! ! R15 R(8,12) 1.0888 estimate D2E/DX2 ! ! R16 R(10,11) 1.4 estimate D2E/DX2 ! ! R17 R(10,13) 1.0888 estimate D2E/DX2 ! ! R18 R(11,14) 1.0883 estimate D2E/DX2 ! ! R19 R(15,16) 1.5494 estimate D2E/DX2 ! ! R20 R(16,19) 1.52 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.8691 estimate D2E/DX2 ! ! A2 A(2,1,15) 117.8809 estimate D2E/DX2 ! ! A3 A(2,1,17) 99.1589 estimate D2E/DX2 ! ! A4 A(6,1,15) 116.4519 estimate D2E/DX2 ! ! A5 A(6,1,17) 109.3755 estimate D2E/DX2 ! ! A6 A(15,1,17) 91.2312 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.3242 estimate D2E/DX2 ! ! A8 A(1,2,7) 117.8951 estimate D2E/DX2 ! ! A9 A(3,2,7) 122.2629 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.2663 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.1902 estimate D2E/DX2 ! ! A12 A(4,3,8) 115.3348 estimate D2E/DX2 ! ! A13 A(3,4,9) 111.2188 estimate D2E/DX2 ! ! A14 A(3,4,16) 123.1272 estimate D2E/DX2 ! ! A15 A(3,4,18) 95.2368 estimate D2E/DX2 ! ! A16 A(9,4,16) 110.5213 estimate D2E/DX2 ! ! A17 A(9,4,18) 106.1989 estimate D2E/DX2 ! ! A18 A(16,4,18) 108.1986 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.6625 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.827 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5103 estimate D2E/DX2 ! ! A22 A(3,8,10) 121.6367 estimate D2E/DX2 ! ! A23 A(3,8,12) 117.4274 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.5632 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.9033 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.0748 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0218 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.7167 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.1679 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.1153 estimate D2E/DX2 ! ! A31 A(1,15,16) 130.0144 estimate D2E/DX2 ! ! A32 A(4,16,15) 104.8264 estimate D2E/DX2 ! ! A33 A(4,16,19) 73.5347 estimate D2E/DX2 ! ! A34 A(15,16,19) 83.1517 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -114.5808 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 47.8485 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 31.8247 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -165.7461 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 128.1354 estimate D2E/DX2 ! ! D6 D(17,1,2,7) -69.4354 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -3.7219 estimate D2E/DX2 ! ! D8 D(6,1,15,16) 142.8223 estimate D2E/DX2 ! ! D9 D(17,1,15,16) -104.7615 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -40.0818 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -172.7471 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 158.3105 estimate D2E/DX2 ! ! D13 D(7,2,3,8) 25.6451 estimate D2E/DX2 ! ! D14 D(1,2,7,5) 4.0265 estimate D2E/DX2 ! ! D15 D(1,2,7,11) -176.1019 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 165.5347 estimate D2E/DX2 ! ! D17 D(3,2,7,11) -14.5937 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -112.6415 estimate D2E/DX2 ! ! D19 D(2,3,4,16) 21.9782 estimate D2E/DX2 ! ! D20 D(2,3,4,18) 137.719 estimate D2E/DX2 ! ! D21 D(8,3,4,9) 17.5777 estimate D2E/DX2 ! ! D22 D(8,3,4,16) 152.1974 estimate D2E/DX2 ! ! D23 D(8,3,4,18) -92.0618 estimate D2E/DX2 ! ! D24 D(2,3,8,10) -25.5505 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 167.8893 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -158.1806 estimate D2E/DX2 ! ! D27 D(4,3,8,12) 35.2591 estimate D2E/DX2 ! ! D28 D(3,4,16,15) 2.4074 estimate D2E/DX2 ! ! D29 D(3,4,16,19) 80.4692 estimate D2E/DX2 ! ! D30 D(9,4,16,15) 137.2954 estimate D2E/DX2 ! ! D31 D(9,4,16,19) -144.6429 estimate D2E/DX2 ! ! D32 D(18,4,16,15) -106.8164 estimate D2E/DX2 ! ! D33 D(18,4,16,19) -28.7547 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.1946 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.9582 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 179.6771 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.17 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 13.8812 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -166.2398 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.8386 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.0403 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 0.1072 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.9545 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.7718 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.0754 estimate D2E/DX2 ! ! D46 D(1,15,16,4) -12.8092 estimate D2E/DX2 ! ! D47 D(1,15,16,19) -83.7168 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459806 1.554242 -0.516543 2 6 0 0.639801 0.690066 -0.331725 3 6 0 0.499650 -0.665706 -0.794227 4 6 0 -0.780439 -1.263946 -0.556006 5 1 0 1.977046 2.349128 0.045163 6 1 0 -0.315105 2.409641 -1.210684 7 6 0 1.895052 1.268717 -0.072015 8 6 0 1.695952 -1.494743 -0.358410 9 1 0 -0.707348 -2.086951 0.182450 10 6 0 2.935154 -0.911489 -0.102747 11 6 0 3.036623 0.477512 0.040274 12 1 0 1.622969 -2.575786 -0.466029 13 1 0 3.823310 -1.534770 -0.012269 14 1 0 4.002703 0.936656 0.240754 15 8 0 -1.638102 1.044513 -0.474462 16 16 0 -2.079611 -0.432765 -0.321718 17 1 0 -0.561703 1.935805 0.522881 18 1 0 -0.853245 -1.747366 -1.552076 19 8 0 -1.854210 -0.465424 -1.824557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410707 0.000000 3 C 2.434304 1.439329 0.000000 4 C 2.836643 2.426015 1.432923 0.000000 5 H 2.624044 2.163968 3.460708 4.584696 0.000000 6 H 1.111071 2.154380 3.208586 3.760370 2.614339 7 C 2.413398 1.406393 2.492134 3.715761 1.089836 8 C 3.737460 2.426841 1.519334 2.494960 3.875207 9 H 3.715933 3.129059 2.104918 1.108150 5.186870 10 C 4.216256 2.808212 2.543665 3.759695 3.401687 11 C 3.700596 2.434814 2.905094 4.237711 2.150738 12 H 4.625758 3.413275 2.240081 2.739597 4.964017 13 H 5.304844 3.897009 3.523272 4.643652 4.300774 14 H 4.568249 3.420183 3.988751 5.325028 2.477220 15 O 1.284513 2.309729 2.756280 2.463984 3.878315 16 S 2.570977 2.942117 2.632511 1.560000 4.932545 17 H 1.111924 1.930241 3.103080 3.383822 2.616161 18 H 3.482490 3.107977 1.890674 1.109572 5.229052 19 O 2.781063 3.127906 2.577275 1.843866 5.108432 6 7 8 9 10 6 H 0.000000 7 C 2.735519 0.000000 8 C 4.473805 2.785386 0.000000 9 H 4.723772 4.254145 2.533593 0.000000 10 C 4.777197 2.415793 1.393259 3.838082 0.000000 11 C 4.065968 1.393484 2.417879 4.540265 1.400027 12 H 5.400474 3.874207 1.088835 2.467765 2.150276 13 H 5.841323 3.403129 2.155706 4.568335 1.088801 14 H 4.787465 2.156451 3.404673 5.597337 2.161780 15 O 2.038607 3.563061 4.192517 3.332252 4.987863 16 S 3.461650 4.330744 3.922247 2.207628 5.042320 17 H 1.813995 2.614298 4.200278 4.039761 4.552637 18 H 4.205574 4.340562 2.826139 1.773467 4.141403 19 O 3.318386 4.487272 3.976523 2.823600 5.108973 11 12 13 14 15 11 C 0.000000 12 H 3.402556 0.000000 13 H 2.161230 2.476108 0.000000 14 H 1.088263 4.301154 2.490813 0.000000 15 O 4.737034 4.872496 6.057503 5.686989 0.000000 16 S 5.209174 4.280475 6.012874 6.259891 1.549391 17 H 3.912477 5.109324 5.617795 4.680993 1.716895 18 H 4.755706 2.827970 4.928121 5.830819 3.093839 19 O 5.318550 4.288356 6.054925 6.366692 2.037000 16 17 18 19 16 S 0.000000 17 H 2.937264 0.000000 18 H 2.178515 4.237475 0.000000 19 O 1.520000 3.598186 1.649106 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 0.490805 1.609015 0.130826 2 6 0 -0.612507 0.737430 0.016209 3 6 0 -0.389711 -0.653082 0.313711 4 6 0 0.850729 -1.189346 -0.162730 5 1 0 -2.011626 2.388203 0.003097 6 1 0 0.435921 2.387215 0.921945 7 6 0 -1.899509 1.304168 -0.003171 8 6 0 -1.625162 -1.467536 -0.030820 9 1 0 0.683311 -1.936934 -0.963405 10 6 0 -2.895762 -0.896179 -0.048015 11 6 0 -3.034905 0.496835 -0.033004 12 1 0 -1.523324 -2.551502 -0.045292 13 1 0 -3.779459 -1.531658 -0.075079 14 1 0 -4.025688 0.946797 -0.047104 15 8 0 1.657475 1.138581 -0.129072 16 16 0 2.091863 -0.303615 -0.492376 17 1 0 0.437591 2.094224 -0.868232 18 1 0 1.071946 -1.766775 0.758568 19 8 0 2.084731 -0.491024 1.016009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4276722 0.8078930 0.6521985 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 353.8784468671 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) = 0.201423258558 A.U. after 24 cycles NFock= 23 Conv=0.88D-08 -V/T= 1.0058 ********************************************************************** 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 -- -1.26305 -1.13249 -1.09246 -1.01100 -0.97288 Alpha occ. eigenvalues -- -0.89863 -0.87655 -0.81975 -0.78285 -0.67898 Alpha occ. eigenvalues -- -0.67009 -0.63102 -0.62498 -0.58379 -0.57549 Alpha occ. eigenvalues -- -0.56158 -0.52809 -0.51919 -0.50124 -0.48776 Alpha occ. eigenvalues -- -0.46048 -0.44832 -0.42286 -0.41282 -0.37558 Alpha occ. eigenvalues -- -0.35709 -0.34357 -0.33048 -0.29774 Alpha virt. eigenvalues -- -0.00314 0.00517 0.00985 0.03413 0.08185 Alpha virt. eigenvalues -- 0.08478 0.12566 0.13662 0.14996 0.16462 Alpha virt. eigenvalues -- 0.17124 0.17549 0.17909 0.18374 0.18911 Alpha virt. eigenvalues -- 0.19828 0.20366 0.20854 0.21299 0.21944 Alpha virt. eigenvalues -- 0.22226 0.22544 0.22773 0.23208 0.24669 Alpha virt. eigenvalues -- 0.25329 0.27209 0.28415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.980463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147108 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.785583 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.743529 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854823 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831578 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.135744 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.225657 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817603 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.122728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.157298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857269 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855593 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852961 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.587323 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.601396 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.879150 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.670766 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.893428 Mulliken charges: 1 1 C 0.019537 2 C -0.147108 3 C 0.214417 4 C -0.743529 5 H 0.145177 6 H 0.168422 7 C -0.135744 8 C -0.225657 9 H 0.182397 10 C -0.122728 11 C -0.157298 12 H 0.142731 13 H 0.144407 14 H 0.147039 15 O -0.587323 16 S 1.398604 17 H 0.120850 18 H 0.329234 19 O -0.893428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308809 2 C -0.147108 3 C 0.214417 4 C -0.231898 7 C 0.009433 8 C -0.082926 10 C 0.021678 11 C -0.010259 15 O -0.587323 16 S 1.398604 19 O -0.893428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8490 Y= -0.7239 Z= -4.9629 Tot= 5.3454 N-N= 3.538784468671D+02 E-N=-6.352891912359D+02 KE=-3.474317556219D+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 0.052452732 0.102394128 0.035312890 2 6 0.068907779 -0.063392317 -0.061082029 3 6 0.115255558 0.016334959 0.115552606 4 6 0.142733046 -0.157933481 0.086671948 5 1 -0.000280006 -0.000185865 0.002104258 6 1 -0.007941174 -0.006928681 -0.009688316 7 6 0.014646111 -0.006482303 0.003231198 8 6 -0.026119036 0.024934057 -0.046925897 9 1 0.011502843 -0.016596638 0.007568254 10 6 -0.016935836 -0.009248220 -0.003568158 11 6 -0.004855891 0.009910370 -0.000541228 12 1 -0.001962158 0.003232573 0.002208748 13 1 -0.000803306 -0.000394725 0.002981774 14 1 -0.000034939 -0.000079362 0.000112492 15 8 -0.122321629 0.050836100 0.025203771 16 16 -0.119776138 0.039680181 -0.028152434 17 1 0.016731440 0.043884961 0.027740804 18 1 0.001269820 -0.042406600 -0.034042387 19 8 -0.122469216 0.012440862 -0.124688295 ------------------------------------------------------------------- Cartesian Forces: Max 0.157933481 RMS 0.056696393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.250434379 RMS 0.048624889 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01259 0.01604 0.02012 0.02036 0.02081 Eigenvalues --- 0.02126 0.02126 0.02148 0.02453 0.03096 Eigenvalues --- 0.03280 0.04587 0.05364 0.07691 0.08523 Eigenvalues --- 0.08693 0.11829 0.12362 0.13335 0.14471 Eigenvalues --- 0.15550 0.16000 0.16000 0.16000 0.16982 Eigenvalues --- 0.19328 0.20449 0.21892 0.22222 0.22829 Eigenvalues --- 0.24328 0.29632 0.32397 0.32487 0.32645 Eigenvalues --- 0.32797 0.34832 0.34948 0.34952 0.35014 Eigenvalues --- 0.35294 0.39202 0.42108 0.42531 0.44026 Eigenvalues --- 0.45605 0.46486 0.57746 0.59944 0.69415 Eigenvalues --- 0.70417 RFO step: Lambda=-3.54124209D-01 EMin= 1.25867821D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.06876256 RMS(Int)= 0.00450531 Iteration 2 RMS(Cart)= 0.00445678 RMS(Int)= 0.00025713 Iteration 3 RMS(Cart)= 0.00004389 RMS(Int)= 0.00025589 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 0.11781 0.00000 0.07094 0.07100 2.73685 R2 2.09962 -0.00032 0.00000 -0.00023 -0.00023 2.09939 R3 2.42738 0.15320 0.00000 0.07177 0.07182 2.49920 R4 2.10123 0.03946 0.00000 0.02875 0.02875 2.12999 R5 2.71994 0.01749 0.00000 0.00641 0.00612 2.72605 R6 2.65770 0.00798 0.00000 0.00507 0.00507 2.66276 R7 2.70783 0.07722 0.00000 0.04858 0.04858 2.75641 R8 2.87113 -0.05546 0.00000 -0.04256 -0.04257 2.82856 R9 2.09410 0.01813 0.00000 0.01313 0.01313 2.10723 R10 2.94797 0.25043 0.00000 0.13172 0.13177 3.07974 R11 2.09679 0.04895 0.00000 0.03554 0.03554 2.13233 R12 2.05949 0.00002 0.00000 0.00001 0.00001 2.05951 R13 2.63330 -0.01528 0.00000 -0.00810 -0.00806 2.62525 R14 2.63288 -0.01727 0.00000 -0.01051 -0.01051 2.62237 R15 2.05760 -0.00330 0.00000 -0.00231 -0.00231 2.05529 R16 2.64567 -0.00299 0.00000 -0.00084 -0.00080 2.64487 R17 2.05753 -0.00018 0.00000 -0.00013 -0.00013 2.05741 R18 2.05652 -0.00004 0.00000 -0.00003 -0.00003 2.05649 R19 2.92792 0.09814 0.00000 0.05256 0.05260 2.98053 R20 2.87238 0.10485 0.00000 0.04896 0.04896 2.92134 A1 2.03975 0.00894 0.00000 0.00661 0.00675 2.04650 A2 2.05741 0.00331 0.00000 0.00208 0.00166 2.05907 A3 1.73065 -0.01026 0.00000 -0.00653 -0.00661 1.72404 A4 2.03247 -0.01612 0.00000 -0.01680 -0.01669 2.01578 A5 1.90896 -0.01009 0.00000 -0.01126 -0.01119 1.89777 A6 1.59228 0.02765 0.00000 0.03263 0.03277 1.62505 A7 2.04769 0.05096 0.00000 0.03532 0.03477 2.08246 A8 2.05766 -0.02985 0.00000 -0.01778 -0.01752 2.04014 A9 2.13389 -0.01622 0.00000 -0.01173 -0.01165 2.12224 A10 2.01178 0.02019 0.00000 0.01615 0.01589 2.02766 A11 1.92318 0.00745 0.00000 0.00963 0.00970 1.93288 A12 2.01297 -0.00510 0.00000 0.00017 -0.00019 2.01278 A13 1.94113 0.00135 0.00000 -0.00192 -0.00142 1.93971 A14 2.14897 -0.03231 0.00000 -0.02685 -0.02715 2.12183 A15 1.66220 0.01036 0.00000 0.01034 0.01020 1.67239 A16 1.92896 0.02751 0.00000 0.02479 0.02463 1.95359 A17 1.85352 -0.01342 0.00000 -0.01366 -0.01374 1.83978 A18 1.88842 0.00444 0.00000 0.00532 0.00570 1.89412 A19 2.08850 -0.00190 0.00000 -0.00125 -0.00123 2.08727 A20 2.10883 0.00393 0.00000 0.00262 0.00256 2.11139 A21 2.08585 -0.00204 0.00000 -0.00138 -0.00136 2.08449 A22 2.12296 0.01039 0.00000 0.00651 0.00649 2.12945 A23 2.04949 -0.00508 0.00000 -0.00344 -0.00344 2.04605 A24 2.08677 -0.00560 0.00000 -0.00297 -0.00292 2.08385 A25 2.09271 0.00296 0.00000 0.00128 0.00123 2.09394 A26 2.09570 -0.00177 0.00000 -0.00091 -0.00089 2.09481 A27 2.09478 -0.00119 0.00000 -0.00036 -0.00034 2.09444 A28 2.08945 -0.00571 0.00000 -0.00442 -0.00442 2.08503 A29 2.09733 0.00291 0.00000 0.00226 0.00226 2.09959 A30 2.09641 0.00280 0.00000 0.00215 0.00215 2.09856 A31 2.26918 -0.03646 0.00000 -0.01980 -0.02035 2.24883 A32 1.82957 0.02416 0.00000 0.02532 0.02486 1.85443 A33 1.28342 0.21446 0.00000 0.20696 0.20679 1.49021 A34 1.45127 0.01619 0.00000 0.02904 0.03030 1.48158 D1 -1.99981 -0.00611 0.00000 -0.00709 -0.00711 -2.00692 D2 0.83511 0.00752 0.00000 0.01047 0.01046 0.84557 D3 0.55544 -0.01816 0.00000 -0.02666 -0.02680 0.52865 D4 -2.89282 -0.00454 0.00000 -0.00909 -0.00923 -2.90204 D5 2.23638 0.00879 0.00000 0.00782 0.00774 2.24412 D6 -1.21188 0.02242 0.00000 0.02539 0.02531 -1.18657 D7 -0.06496 -0.02621 0.00000 -0.02582 -0.02594 -0.09089 D8 2.49272 -0.02991 0.00000 -0.03756 -0.03760 2.45512 D9 -1.82843 -0.02997 0.00000 -0.03638 -0.03660 -1.86503 D10 -0.69956 0.02428 0.00000 0.03371 0.03387 -0.66569 D11 -3.01501 0.00549 0.00000 0.00892 0.00891 -3.00610 D12 2.76304 0.01183 0.00000 0.01593 0.01599 2.77903 D13 0.44759 -0.00697 0.00000 -0.00886 -0.00897 0.43862 D14 0.07028 -0.01524 0.00000 -0.01489 -0.01449 0.05579 D15 -3.07356 -0.02207 0.00000 -0.02103 -0.02048 -3.09404 D16 2.88913 0.01138 0.00000 0.01224 0.01211 2.90124 D17 -0.25471 0.00455 0.00000 0.00610 0.00612 -0.24859 D18 -1.96597 -0.00732 0.00000 -0.00640 -0.00684 -1.97281 D19 0.38359 0.00237 0.00000 0.00096 0.00051 0.38410 D20 2.40365 0.00249 0.00000 0.00445 0.00406 2.40771 D21 0.30679 0.01926 0.00000 0.02471 0.02443 0.33122 D22 2.65635 0.02895 0.00000 0.03207 0.03178 2.68813 D23 -1.60678 0.02907 0.00000 0.03556 0.03533 -1.57145 D24 -0.44594 0.00492 0.00000 0.00735 0.00754 -0.43840 D25 2.93022 0.00719 0.00000 0.00734 0.00738 2.93760 D26 -2.76077 -0.02687 0.00000 -0.02566 -0.02539 -2.78616 D27 0.61539 -0.02460 0.00000 -0.02567 -0.02555 0.58984 D28 0.04202 -0.04182 0.00000 -0.04360 -0.04390 -0.00188 D29 1.40445 0.03867 0.00000 0.04805 0.04754 1.45200 D30 2.39626 -0.04204 0.00000 -0.04637 -0.04672 2.34953 D31 -2.52449 0.03846 0.00000 0.04528 0.04472 -2.47978 D32 -1.86430 -0.04053 0.00000 -0.04613 -0.04623 -1.91053 D33 -0.50186 0.03997 0.00000 0.04551 0.04521 -0.45665 D34 -0.00340 0.00211 0.00000 0.00161 0.00165 -0.00175 D35 3.14086 0.00384 0.00000 0.00300 0.00293 -3.13939 D36 3.13596 -0.00470 0.00000 -0.00452 -0.00433 3.13162 D37 -0.00297 -0.00298 0.00000 -0.00313 -0.00305 -0.00602 D38 0.24227 -0.00523 0.00000 -0.00635 -0.00640 0.23587 D39 -2.90143 -0.00206 0.00000 -0.00420 -0.00430 -2.90573 D40 -3.13878 -0.00741 0.00000 -0.00637 -0.00627 3.13814 D41 0.00070 -0.00425 0.00000 -0.00422 -0.00417 -0.00346 D42 0.00187 0.00362 0.00000 0.00225 0.00213 0.00400 D43 3.14080 0.00190 0.00000 0.00086 0.00084 -3.14154 D44 -3.13761 0.00046 0.00000 0.00010 0.00003 -3.13758 D45 0.00132 -0.00126 0.00000 -0.00129 -0.00126 0.00006 D46 -0.22356 0.07166 0.00000 0.06820 0.06776 -0.15580 D47 -1.46113 -0.15502 0.00000 -0.15442 -0.15498 -1.61611 Item Value Threshold Converged? Maximum Force 0.250434 0.000450 NO RMS Force 0.048625 0.000300 NO Maximum Displacement 0.557396 0.001800 NO RMS Displacement 0.070336 0.001200 NO Predicted change in Energy=-1.569794D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457948 1.584401 -0.505478 2 6 0 0.660936 0.681003 -0.333750 3 6 0 0.538349 -0.687002 -0.774809 4 6 0 -0.758759 -1.318597 -0.559862 5 1 0 1.996698 2.345862 0.032203 6 1 0 -0.318124 2.441524 -1.198296 7 6 0 1.917836 1.264518 -0.078405 8 6 0 1.722596 -1.492472 -0.339818 9 1 0 -0.686744 -2.139450 0.191445 10 6 0 2.955751 -0.909014 -0.085625 11 6 0 3.058273 0.480765 0.044360 12 1 0 1.654262 -2.573084 -0.442305 13 1 0 3.843243 -1.531936 0.012698 14 1 0 4.023168 0.942865 0.243662 15 8 0 -1.677880 1.074996 -0.469058 16 16 0 -2.116139 -0.436869 -0.369887 17 1 0 -0.524590 1.978051 0.548581 18 1 0 -0.803067 -1.833303 -1.563035 19 8 0 -2.149171 -0.384918 -1.914567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448281 0.000000 3 C 2.494878 1.442566 0.000000 4 C 2.919048 2.462734 1.458632 0.000000 5 H 2.625682 2.165626 3.460680 4.622915 0.000000 6 H 1.110949 2.192130 3.271171 3.839306 2.623296 7 C 2.434967 1.409074 2.489254 3.750793 1.089843 8 C 3.774832 2.418915 1.496810 2.497154 3.866049 9 H 3.795407 3.169704 2.131691 1.115100 5.229172 10 C 4.248145 2.802838 2.523509 3.766995 3.395274 11 C 3.726143 2.435219 2.895640 4.262924 2.146084 12 H 4.663700 3.404051 2.216557 2.722174 4.953630 13 H 5.336694 3.891555 3.500914 4.642388 4.295046 14 H 4.588375 3.421489 3.979662 5.350392 2.473803 15 O 1.322518 2.375626 2.847770 2.565602 3.920317 16 S 2.617922 2.993841 2.696819 1.629728 4.982037 17 H 1.127140 1.966294 3.159701 3.485882 2.599774 18 H 3.594194 3.158509 1.932538 1.128380 5.277204 19 O 2.953639 3.395860 2.934803 2.154119 5.332476 6 7 8 9 10 6 H 0.000000 7 C 2.763877 0.000000 8 C 4.514183 2.776228 0.000000 9 H 4.801311 4.294607 2.550636 0.000000 10 C 4.814811 2.408643 1.387699 3.854674 0.000000 11 C 4.097418 1.389222 2.413563 4.572998 1.399604 12 H 5.441335 3.863817 1.087610 2.463734 2.142481 13 H 5.879785 3.396416 2.150109 4.574036 1.088733 14 H 4.813735 2.153976 3.400580 5.629091 2.162698 15 O 2.061098 3.621837 4.262843 3.428013 5.055082 16 S 3.493460 4.387782 3.981342 2.292824 5.101744 17 H 1.819070 2.620627 4.228904 4.136140 4.566196 18 H 4.317678 4.382229 2.826907 1.784785 4.143159 19 O 3.443043 4.757381 4.324013 3.106825 5.447930 11 12 13 14 15 11 C 0.000000 12 H 3.396186 0.000000 13 H 2.160589 2.466304 0.000000 14 H 1.088247 4.294667 2.492058 0.000000 15 O 4.800818 4.940888 6.124621 5.746945 0.000000 16 S 5.271450 4.334118 6.071225 6.322278 1.577226 17 H 3.915739 5.142187 5.628956 4.674045 1.783585 18 H 4.780018 2.800318 4.915481 5.853530 3.228046 19 O 5.630655 4.628361 6.398361 6.672236 2.107833 16 17 18 19 16 S 0.000000 17 H 3.034543 0.000000 18 H 2.257828 4.366107 0.000000 19 O 1.545907 3.780209 2.008330 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 0.469623 1.634489 0.097874 2 6 0 -0.654714 0.725170 0.017097 3 6 0 -0.452555 -0.674879 0.299928 4 6 0 0.799617 -1.252992 -0.174895 5 1 0 -2.045431 2.385218 0.026309 6 1 0 0.433727 2.419445 0.883216 7 6 0 -1.941019 1.300414 0.018709 8 6 0 -1.683814 -1.463603 -0.020001 9 1 0 0.616800 -2.001335 -0.981126 10 6 0 -2.946490 -0.887968 -0.020976 11 6 0 -3.079914 0.505090 0.000940 12 1 0 -1.591086 -2.547165 -0.033869 13 1 0 -3.833112 -1.519572 -0.038793 14 1 0 -4.068019 0.961082 0.000314 15 8 0 1.672744 1.159467 -0.177639 16 16 0 2.102534 -0.325777 -0.489046 17 1 0 0.365729 2.126580 -0.910836 18 1 0 1.006049 -1.858206 0.754805 19 8 0 2.378556 -0.417960 1.029223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3812310 0.7644621 0.6211251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6285356430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.006319 -0.006783 -0.000447 Ang= 1.06 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) = 0.747202885023E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.0022 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 0.040692506 0.060181592 0.044267968 2 6 0.037457662 -0.045067496 -0.062594535 3 6 0.077995157 0.020728296 0.113526174 4 6 0.079743900 -0.091199178 0.015608686 5 1 -0.000500957 0.000196425 0.001864734 6 1 -0.007353238 -0.009848386 -0.007830336 7 6 0.006047500 -0.003609696 0.002297055 8 6 -0.026976953 0.017694022 -0.045929262 9 1 0.004941582 -0.004733005 0.001846464 10 6 -0.009043896 -0.006623073 -0.001865264 11 6 -0.001749686 0.006865743 -0.000418465 12 1 -0.001666231 0.000973556 0.002507408 13 1 -0.000242212 -0.000467563 0.002992653 14 1 0.000309533 -0.000046483 0.000148235 15 8 -0.068039648 0.039622971 0.020137128 16 16 -0.069830025 0.020440544 -0.070537893 17 1 0.011484494 0.031665977 0.013578923 18 1 -0.009169793 -0.017622791 -0.012180337 19 8 -0.064099695 -0.019151455 -0.017419337 ------------------------------------------------------------------- Cartesian Forces: Max 0.113526174 RMS 0.036538055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129455193 RMS 0.025355978 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.57D-01 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1328D+00 Trust test= 8.07D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09804695 RMS(Int)= 0.02576430 Iteration 2 RMS(Cart)= 0.05273095 RMS(Int)= 0.00449544 Iteration 3 RMS(Cart)= 0.00388088 RMS(Int)= 0.00171892 Iteration 4 RMS(Cart)= 0.00000967 RMS(Int)= 0.00171891 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00171891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73685 0.06155 0.14201 0.00000 0.14159 2.87845 R2 2.09939 -0.00364 -0.00046 0.00000 -0.00046 2.09893 R3 2.49920 0.09370 0.14364 0.00000 0.14366 2.64285 R4 2.12999 0.02308 0.05751 0.00000 0.05751 2.18749 R5 2.72605 -0.00252 0.01223 0.00000 0.01092 2.73698 R6 2.66276 0.00304 0.01013 0.00000 0.01016 2.67292 R7 2.75641 0.04543 0.09717 0.00000 0.09721 2.85362 R8 2.82856 -0.04667 -0.08513 0.00000 -0.08507 2.74349 R9 2.10723 0.00505 0.02627 0.00000 0.02627 2.13350 R10 3.07974 0.12946 0.26353 0.00000 0.26412 3.34386 R11 2.13233 0.01923 0.07108 0.00000 0.07108 2.20341 R12 2.05951 0.00035 0.00003 0.00000 0.00003 2.05953 R13 2.62525 -0.00799 -0.01611 0.00000 -0.01596 2.60929 R14 2.62237 -0.00831 -0.02101 0.00000 -0.02103 2.60134 R15 2.05529 -0.00110 -0.00463 0.00000 -0.00463 2.05066 R16 2.64487 -0.00019 -0.00160 0.00000 -0.00147 2.64340 R17 2.05741 0.00034 -0.00025 0.00000 -0.00025 2.05715 R18 2.05649 0.00028 -0.00006 0.00000 -0.00006 2.05643 R19 2.98053 0.07237 0.10520 0.00000 0.10577 3.08629 R20 2.92134 0.01813 0.09791 0.00000 0.09791 3.01925 A1 2.04650 0.00308 0.01351 0.00000 0.01439 2.06090 A2 2.05907 -0.00010 0.00332 0.00000 0.00060 2.05967 A3 1.72404 0.00261 -0.01322 0.00000 -0.01350 1.71054 A4 2.01578 -0.01250 -0.03337 0.00000 -0.03273 1.98306 A5 1.89777 -0.00769 -0.02238 0.00000 -0.02196 1.87582 A6 1.62505 0.02166 0.06554 0.00000 0.06665 1.69170 A7 2.08246 0.02714 0.06953 0.00000 0.06664 2.14910 A8 2.04014 -0.01659 -0.03503 0.00000 -0.03378 2.00636 A9 2.12224 -0.00757 -0.02331 0.00000 -0.02287 2.09937 A10 2.02766 0.01519 0.03177 0.00000 0.02959 2.05725 A11 1.93288 0.00895 0.01940 0.00000 0.01944 1.95232 A12 2.01278 -0.00734 -0.00038 0.00000 -0.00201 2.01077 A13 1.93971 -0.00510 -0.00285 0.00000 -0.00131 1.93840 A14 2.12183 -0.01116 -0.05429 0.00000 -0.05518 2.06665 A15 1.67239 0.01705 0.02039 0.00000 0.02063 1.69302 A16 1.95359 0.01473 0.04926 0.00000 0.04876 2.00235 A17 1.83978 -0.00536 -0.02748 0.00000 -0.02800 1.81178 A18 1.89412 -0.01069 0.01139 0.00000 0.01258 1.90669 A19 2.08727 -0.00043 -0.00246 0.00000 -0.00239 2.08488 A20 2.11139 0.00039 0.00513 0.00000 0.00488 2.11628 A21 2.08449 0.00001 -0.00272 0.00000 -0.00262 2.08186 A22 2.12945 0.00641 0.01298 0.00000 0.01309 2.14254 A23 2.04605 -0.00276 -0.00688 0.00000 -0.00700 2.03905 A24 2.08385 -0.00341 -0.00585 0.00000 -0.00568 2.07817 A25 2.09394 0.00038 0.00246 0.00000 0.00218 2.09611 A26 2.09481 -0.00023 -0.00178 0.00000 -0.00165 2.09316 A27 2.09444 -0.00015 -0.00067 0.00000 -0.00054 2.09390 A28 2.08503 -0.00549 -0.00884 0.00000 -0.00895 2.07607 A29 2.09959 0.00292 0.00453 0.00000 0.00458 2.10417 A30 2.09856 0.00256 0.00431 0.00000 0.00436 2.10292 A31 2.24883 -0.01757 -0.04071 0.00000 -0.04279 2.20603 A32 1.85443 0.00207 0.04973 0.00000 0.04555 1.89998 A33 1.49021 0.07722 0.41358 0.00000 0.40956 1.89977 A34 1.48158 0.03394 0.06061 0.00000 0.05026 1.53184 D1 -2.00692 0.00095 -0.01422 0.00000 -0.01455 -2.02148 D2 0.84557 0.01041 0.02092 0.00000 0.02096 0.86653 D3 0.52865 -0.01929 -0.05360 0.00000 -0.05504 0.47361 D4 -2.90204 -0.00983 -0.01845 0.00000 -0.01953 -2.92157 D5 2.24412 0.00719 0.01548 0.00000 0.01469 2.25882 D6 -1.18657 0.01665 0.05062 0.00000 0.05020 -1.13636 D7 -0.09089 -0.00340 -0.05187 0.00000 -0.05228 -0.14318 D8 2.45512 -0.01808 -0.07520 0.00000 -0.07555 2.37957 D9 -1.86503 -0.01836 -0.07320 0.00000 -0.07440 -1.93943 D10 -0.66569 0.01626 0.06773 0.00000 0.06890 -0.59679 D11 -3.00610 0.00261 0.01782 0.00000 0.01828 -2.98781 D12 2.77903 0.00749 0.03198 0.00000 0.03232 2.81135 D13 0.43862 -0.00616 -0.01793 0.00000 -0.01830 0.42033 D14 0.05579 -0.00787 -0.02898 0.00000 -0.02697 0.02882 D15 -3.09404 -0.01191 -0.04096 0.00000 -0.03818 -3.13222 D16 2.90124 0.00791 0.02422 0.00000 0.02343 2.92466 D17 -0.24859 0.00387 0.01223 0.00000 0.01221 -0.23638 D18 -1.97281 -0.00345 -0.01368 0.00000 -0.01470 -1.98751 D19 0.38410 0.00150 0.00102 0.00000 0.00000 0.38411 D20 2.40771 -0.00390 0.00812 0.00000 0.00726 2.41498 D21 0.33122 0.01885 0.04886 0.00000 0.04796 0.37918 D22 2.68813 0.02380 0.06356 0.00000 0.06267 2.75080 D23 -1.57145 0.01840 0.07066 0.00000 0.06993 -1.50152 D24 -0.43840 0.00616 0.01507 0.00000 0.01574 -0.42267 D25 2.93760 0.00552 0.01476 0.00000 0.01464 2.95224 D26 -2.78616 -0.01841 -0.05077 0.00000 -0.04873 -2.83489 D27 0.58984 -0.01905 -0.05109 0.00000 -0.04982 0.54002 D28 -0.00188 -0.02187 -0.08779 0.00000 -0.09172 -0.09360 D29 1.45200 0.03686 0.09509 0.00000 0.09839 1.55039 D30 2.34953 -0.02484 -0.09345 0.00000 -0.09843 2.25110 D31 -2.47978 0.03389 0.08943 0.00000 0.09168 -2.38810 D32 -1.91053 -0.02953 -0.09246 0.00000 -0.09619 -2.00672 D33 -0.45665 0.02920 0.09043 0.00000 0.09392 -0.36273 D34 -0.00175 0.00224 0.00330 0.00000 0.00334 0.00159 D35 -3.13939 0.00248 0.00587 0.00000 0.00549 -3.13390 D36 3.13162 -0.00180 -0.00867 0.00000 -0.00785 3.12377 D37 -0.00602 -0.00156 -0.00610 0.00000 -0.00570 -0.01172 D38 0.23587 -0.00558 -0.01280 0.00000 -0.01281 0.22307 D39 -2.90573 -0.00358 -0.00860 0.00000 -0.00899 -2.91472 D40 3.13814 -0.00480 -0.01254 0.00000 -0.01178 3.12636 D41 -0.00346 -0.00281 -0.00834 0.00000 -0.00797 -0.01143 D42 0.00400 0.00161 0.00425 0.00000 0.00365 0.00765 D43 -3.14154 0.00137 0.00169 0.00000 0.00151 -3.14004 D44 -3.13758 -0.00038 0.00006 0.00000 -0.00017 -3.13775 D45 0.00006 -0.00063 -0.00251 0.00000 -0.00231 -0.00225 D46 -0.15580 0.03170 0.13553 0.00000 0.13443 -0.02137 D47 -1.61611 -0.05933 -0.30996 0.00000 -0.31061 -1.92672 Item Value Threshold Converged? Maximum Force 0.129455 0.000450 NO RMS Force 0.025356 0.000300 NO Maximum Displacement 1.097490 0.001800 NO RMS Displacement 0.136618 0.001200 NO Predicted change in Energy=-5.828037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454148 1.643146 -0.494906 2 6 0 0.700843 0.661674 -0.343668 3 6 0 0.616231 -0.728030 -0.742750 4 6 0 -0.711335 -1.429319 -0.581252 5 1 0 2.030610 2.338503 0.009179 6 1 0 -0.322156 2.503576 -1.184766 7 6 0 1.959197 1.255471 -0.089476 8 6 0 1.773863 -1.487377 -0.305744 9 1 0 -0.646660 -2.246695 0.194860 10 6 0 2.993514 -0.903594 -0.047680 11 6 0 3.096945 0.487325 0.058931 12 1 0 1.715270 -2.566911 -0.399267 13 1 0 3.879257 -1.525407 0.070028 14 1 0 4.058173 0.955596 0.261349 15 8 0 -1.756153 1.132837 -0.478290 16 16 0 -2.179122 -0.444509 -0.498462 17 1 0 -0.453840 2.060136 0.584950 18 1 0 -0.691861 -2.005662 -1.594660 19 8 0 -2.729937 -0.213421 -1.980321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523209 0.000000 3 C 2.613354 1.448346 0.000000 4 C 3.084420 2.534353 1.510072 0.000000 5 H 2.629001 2.168994 3.459696 4.697165 0.000000 6 H 1.110706 2.268606 3.393999 3.997918 2.643531 7 C 2.477681 1.414448 2.482862 3.818597 1.089859 8 C 3.847076 2.402339 1.451790 2.501097 3.847396 9 H 3.955213 3.250291 2.186401 1.128999 5.312843 10 C 4.309556 2.791776 2.483027 3.779814 3.382546 11 C 3.775304 2.435936 2.876408 4.311189 2.136915 12 H 4.737099 3.384659 2.169643 2.686196 4.932480 13 H 5.397896 3.880307 3.455974 4.637556 4.283807 14 H 4.626628 3.424047 3.961032 5.398703 2.467191 15 O 1.398538 2.505384 3.026710 2.768915 4.003852 16 S 2.708108 3.088980 2.820293 1.769492 5.071952 17 H 1.157570 2.037478 3.268289 3.688174 2.565442 18 H 3.818346 3.258725 2.017225 1.165995 5.371771 19 O 3.291279 3.900600 3.604615 2.740540 5.756148 6 7 8 9 10 6 H 0.000000 7 C 2.821701 0.000000 8 C 4.592786 2.757596 0.000000 9 H 4.957192 4.374529 2.585750 0.000000 10 C 4.888296 2.394393 1.376571 3.887623 0.000000 11 C 4.159603 1.380776 2.404783 4.637663 1.398828 12 H 5.520684 3.842665 1.085160 2.456469 2.127004 13 H 5.954752 3.383098 2.139002 4.584731 1.088598 14 H 4.865672 2.149116 3.392312 5.691620 2.164621 15 O 2.105797 3.737652 4.399581 3.620131 5.185733 16 S 3.551132 4.492536 4.092775 2.465159 5.212497 17 H 1.829173 2.631556 4.282622 4.328758 4.590007 18 H 4.542898 4.464154 2.830145 1.806245 4.146045 19 O 3.716503 5.265066 4.971056 3.633960 6.080242 11 12 13 14 15 11 C 0.000000 12 H 3.383390 0.000000 13 H 2.159450 2.446999 0.000000 14 H 1.088214 4.281782 2.494793 0.000000 15 O 4.925226 5.073969 6.254979 5.863861 0.000000 16 S 5.386639 4.436295 6.180248 6.437503 1.633196 17 H 3.918993 5.204160 5.647742 4.656499 1.919996 18 H 4.827463 2.745586 4.888450 5.897172 3.497024 19 O 6.213063 5.272430 7.043201 7.243626 2.239813 16 17 18 19 16 S 0.000000 17 H 3.228563 0.000000 18 H 2.418841 4.619314 0.000000 19 O 1.597720 4.114644 2.741281 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 0.438450 1.679740 0.042192 2 6 0 -0.730471 0.703319 0.022443 3 6 0 -0.583052 -0.713459 0.284576 4 6 0 0.689332 -1.387052 -0.171088 5 1 0 -2.092460 2.391073 0.054216 6 1 0 0.438396 2.479825 0.812603 7 6 0 -2.010610 1.304303 0.049376 8 6 0 -1.804993 -1.445232 0.003396 9 1 0 0.480611 -2.139000 -0.986960 10 6 0 -3.047826 -0.853558 0.018717 11 6 0 -3.160833 0.540416 0.046741 12 1 0 -1.736659 -2.528215 -0.003870 13 1 0 -3.943810 -1.471798 0.012589 14 1 0 -4.140109 1.014800 0.060434 15 8 0 1.713007 1.184438 -0.251222 16 16 0 2.123561 -0.385360 -0.436987 17 1 0 0.245183 2.183348 -0.982013 18 1 0 0.850206 -2.044241 0.778526 19 8 0 2.934701 -0.270800 0.934740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3390475 0.6893564 0.5629650 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 339.9154066356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.013110 -0.011180 0.002133 Ang= 1.99 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) = 0.793671212364E-03 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0000 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 0.023575361 0.000505899 0.055313353 2 6 -0.003750444 -0.015014268 -0.060357167 3 6 0.011438229 0.028286905 0.104372668 4 6 0.029660824 -0.019675847 -0.048005266 5 1 -0.000956780 0.000809677 0.001421307 6 1 -0.006162319 -0.015082576 -0.004849947 7 6 -0.011390001 0.002189220 0.000247825 8 6 -0.023927160 0.000109178 -0.042512771 9 1 -0.004887783 0.013931793 -0.005273494 10 6 0.007426417 -0.000908428 0.001708165 11 6 0.005255133 0.000732102 0.000219620 12 1 -0.000890215 -0.003596691 0.003155476 13 1 0.000808562 -0.000527597 0.003073600 14 1 0.000799297 -0.000077751 0.000189754 15 8 0.007841757 0.023523843 0.007103481 16 16 -0.043247141 0.008581179 -0.086971714 17 1 0.001179151 0.011738119 -0.009621823 18 1 -0.012578389 0.001978442 0.014583702 19 8 0.019805504 -0.037503198 0.066203229 ------------------------------------------------------------------- Cartesian Forces: Max 0.104372668 RMS 0.027475774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073654743 RMS 0.012008761 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01243 0.01581 0.01952 0.02003 0.02080 Eigenvalues --- 0.02124 0.02126 0.02148 0.02330 0.02823 Eigenvalues --- 0.03268 0.04730 0.05559 0.07787 0.08532 Eigenvalues --- 0.09509 0.11408 0.12422 0.13588 0.14298 Eigenvalues --- 0.15584 0.15997 0.15999 0.16000 0.19032 Eigenvalues --- 0.20128 0.21099 0.21944 0.22532 0.23062 Eigenvalues --- 0.24749 0.29384 0.32421 0.32490 0.32701 Eigenvalues --- 0.33269 0.34832 0.34951 0.34955 0.35014 Eigenvalues --- 0.35921 0.39766 0.42082 0.43828 0.44095 Eigenvalues --- 0.45600 0.46679 0.47942 0.60251 0.68207 Eigenvalues --- 0.72529 RFO step: Lambda=-5.72521359D-02 EMin= 1.24340349D-02 Quartic linear search produced a step of 0.02829. Iteration 1 RMS(Cart)= 0.06097377 RMS(Int)= 0.00398913 Iteration 2 RMS(Cart)= 0.00401973 RMS(Int)= 0.00177724 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00177723 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87845 -0.01384 0.00401 -0.02893 -0.02472 2.85372 R2 2.09893 -0.00940 -0.00001 -0.02454 -0.02456 2.07437 R3 2.64285 0.00878 0.00406 0.01088 0.01466 2.65752 R4 2.18749 -0.00475 0.00163 -0.01345 -0.01182 2.17567 R5 2.73698 -0.02667 0.00031 -0.07246 -0.07079 2.66619 R6 2.67292 -0.00501 0.00029 -0.01154 -0.01107 2.66185 R7 2.85362 -0.00567 0.00275 -0.01939 -0.01632 2.83731 R8 2.74349 -0.02270 -0.00241 -0.06700 -0.06854 2.67495 R9 2.13350 -0.01399 0.00074 -0.03673 -0.03599 2.09751 R10 3.34386 0.00427 0.00747 -0.00169 0.00564 3.34950 R11 2.20341 -0.01386 0.00201 -0.03743 -0.03542 2.16800 R12 2.05953 0.00087 0.00000 0.00214 0.00214 2.06168 R13 2.60929 0.00592 -0.00045 0.01652 0.01524 2.62453 R14 2.60134 0.00890 -0.00059 0.01875 0.01800 2.61934 R15 2.05066 0.00335 -0.00013 0.00831 0.00818 2.05884 R16 2.64340 0.00262 -0.00004 0.01160 0.01055 2.65395 R17 2.05715 0.00129 -0.00001 0.00317 0.00317 2.06032 R18 2.05643 0.00071 0.00000 0.00174 0.00173 2.05816 R19 3.08629 0.02975 0.00299 0.04405 0.04657 3.13286 R20 3.01925 -0.07365 0.00277 -0.09927 -0.09650 2.92276 A1 2.06090 -0.00373 0.00041 -0.03716 -0.04170 2.01920 A2 2.05967 0.00245 0.00002 0.00992 0.00529 2.06496 A3 1.71054 0.01217 -0.00038 0.09062 0.08865 1.79919 A4 1.98306 -0.00932 -0.00093 -0.07560 -0.08069 1.90237 A5 1.87582 -0.00280 -0.00062 -0.00444 -0.00292 1.87290 A6 1.69170 0.00819 0.00189 0.08377 0.08286 1.77456 A7 2.14910 0.00520 0.00188 0.01554 0.01679 2.16589 A8 2.00636 -0.00654 -0.00096 -0.00118 -0.00393 2.00244 A9 2.09937 0.00265 -0.00065 -0.00015 -0.00040 2.09897 A10 2.05725 0.00788 0.00084 0.05622 0.05145 2.10870 A11 1.95232 0.01043 0.00055 0.06483 0.06104 2.01336 A12 2.01077 -0.00681 -0.00006 0.01770 0.00748 2.01825 A13 1.93840 -0.00597 -0.00004 -0.01544 -0.01572 1.92268 A14 2.06665 0.00724 -0.00156 0.00683 0.00583 2.07248 A15 1.69302 0.01605 0.00058 0.10030 0.10043 1.79345 A16 2.00235 -0.00321 0.00138 -0.02964 -0.02968 1.97267 A17 1.81178 0.00104 -0.00079 0.00412 0.00239 1.81417 A18 1.90669 -0.01350 0.00036 -0.04715 -0.04784 1.85885 A19 2.08488 -0.00015 -0.00007 -0.00115 -0.00112 2.08376 A20 2.11628 -0.00133 0.00014 -0.00533 -0.00539 2.11088 A21 2.08186 0.00146 -0.00007 0.00636 0.00635 2.08822 A22 2.14254 -0.00011 0.00037 -0.00857 -0.00747 2.13508 A23 2.03905 0.00156 -0.00020 0.01371 0.01216 2.05122 A24 2.07817 -0.00074 -0.00016 0.00727 0.00608 2.08424 A25 2.09611 -0.00437 0.00006 -0.00828 -0.00892 2.08719 A26 2.09316 0.00269 -0.00005 0.00646 0.00676 2.09993 A27 2.09390 0.00168 -0.00002 0.00183 0.00216 2.09606 A28 2.07607 -0.00430 -0.00025 -0.00097 -0.00262 2.07345 A29 2.10417 0.00258 0.00013 0.00249 0.00330 2.10747 A30 2.10292 0.00172 0.00012 -0.00147 -0.00067 2.10226 A31 2.20603 -0.00051 -0.00121 0.01412 0.01257 2.21860 A32 1.89998 -0.01620 0.00129 -0.03375 -0.03252 1.86746 A33 1.89977 -0.01679 0.01159 -0.05658 -0.04451 1.85526 A34 1.53184 0.03061 0.00142 0.16070 0.16277 1.69460 D1 -2.02148 0.00571 -0.00041 0.04165 0.04058 -1.98090 D2 0.86653 0.01174 0.00059 0.10374 0.10330 0.96983 D3 0.47361 -0.01452 -0.00156 -0.14926 -0.15015 0.32345 D4 -2.92157 -0.00850 -0.00055 -0.08718 -0.08743 -3.00901 D5 2.25882 0.00263 0.00042 0.00277 0.00501 2.26383 D6 -1.13636 0.00866 0.00142 0.06486 0.06773 -1.06863 D7 -0.14318 0.00952 -0.00148 0.06194 0.06066 -0.08252 D8 2.37957 -0.00808 -0.00214 -0.10878 -0.10705 2.27252 D9 -1.93943 -0.00989 -0.00210 -0.09360 -0.09713 -2.03656 D10 -0.59679 0.01100 0.00195 0.14691 0.15077 -0.44602 D11 -2.98781 0.00034 0.00052 -0.02481 -0.02677 -3.01458 D12 2.81135 0.00591 0.00091 0.08162 0.08507 2.89642 D13 0.42033 -0.00476 -0.00052 -0.09009 -0.09248 0.32785 D14 0.02882 -0.00206 -0.00076 -0.00920 -0.00973 0.01909 D15 -3.13222 -0.00343 -0.00108 -0.01655 -0.01762 3.13335 D16 2.92466 0.00423 0.00066 0.05346 0.05312 2.97779 D17 -0.23638 0.00287 0.00035 0.04610 0.04523 -0.19114 D18 -1.98751 0.00055 -0.00042 -0.01315 -0.01464 -2.00214 D19 0.38411 -0.00352 0.00000 -0.07082 -0.07227 0.31184 D20 2.41498 -0.00621 0.00021 -0.05829 -0.05839 2.35658 D21 0.37918 0.01898 0.00136 0.18445 0.18574 0.56492 D22 2.75080 0.01491 0.00177 0.12678 0.12810 2.87890 D23 -1.50152 0.01222 0.00198 0.13930 0.14198 -1.35954 D24 -0.42267 0.00685 0.00045 0.10314 0.10485 -0.31782 D25 2.95224 0.00343 0.00041 0.04113 0.04291 2.99515 D26 -2.83489 -0.00996 -0.00138 -0.08055 -0.08182 -2.91670 D27 0.54002 -0.01338 -0.00141 -0.14255 -0.14375 0.39627 D28 -0.09360 0.00019 -0.00259 0.00900 0.00495 -0.08865 D29 1.55039 0.02231 0.00278 0.15559 0.15759 1.70798 D30 2.25110 -0.00494 -0.00278 -0.04396 -0.04779 2.20331 D31 -2.38810 0.01718 0.00259 0.10262 0.10485 -2.28325 D32 -2.00672 -0.01482 -0.00272 -0.08917 -0.09191 -2.09863 D33 -0.36273 0.00729 0.00266 0.05741 0.06073 -0.30200 D34 0.00159 0.00153 0.00009 0.01722 0.01680 0.01839 D35 -3.13390 0.00071 0.00016 0.00648 0.00687 -3.12703 D36 3.12377 0.00015 -0.00022 0.00979 0.00881 3.13258 D37 -0.01172 -0.00067 -0.00016 -0.00095 -0.00112 -0.01284 D38 0.22307 -0.00583 -0.00036 -0.06429 -0.06321 0.15986 D39 -2.91472 -0.00522 -0.00025 -0.06695 -0.06629 -2.98101 D40 3.12636 -0.00204 -0.00033 -0.00020 0.00058 3.12694 D41 -0.01143 -0.00144 -0.00023 -0.00287 -0.00249 -0.01392 D42 0.00765 -0.00055 0.00010 -0.00989 -0.00914 -0.00149 D43 -3.14004 0.00027 0.00004 0.00086 0.00076 -3.13927 D44 -3.13775 -0.00115 0.00000 -0.00721 -0.00607 3.13937 D45 -0.00225 -0.00033 -0.00007 0.00353 0.00384 0.00159 D46 -0.02137 -0.00166 0.00380 0.00187 0.00574 -0.01563 D47 -1.92672 0.00673 -0.00879 0.00850 -0.00001 -1.92673 Item Value Threshold Converged? Maximum Force 0.073655 0.000450 NO RMS Force 0.012009 0.000300 NO Maximum Displacement 0.390658 0.001800 NO RMS Displacement 0.060695 0.001200 NO Predicted change in Energy=-3.957207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435116 1.655114 -0.416896 2 6 0 0.710030 0.676467 -0.310261 3 6 0 0.615935 -0.690668 -0.645954 4 6 0 -0.702655 -1.406789 -0.592959 5 1 0 2.041173 2.348236 0.030341 6 1 0 -0.317890 2.444483 -1.170635 7 6 0 1.968162 1.264868 -0.075714 8 6 0 1.751147 -1.473122 -0.325395 9 1 0 -0.681455 -2.189728 0.193527 10 6 0 2.992750 -0.910174 -0.074857 11 6 0 3.108966 0.483464 0.054127 12 1 0 1.666377 -2.553390 -0.438629 13 1 0 3.874962 -1.543564 0.021136 14 1 0 4.078023 0.940859 0.248874 15 8 0 -1.743827 1.145274 -0.487672 16 16 0 -2.193325 -0.447978 -0.576736 17 1 0 -0.439231 2.165011 0.615341 18 1 0 -0.707919 -2.000878 -1.574399 19 8 0 -2.707420 -0.420148 -2.035186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510125 0.000000 3 C 2.580672 1.410887 0.000000 4 C 3.078608 2.532894 1.501438 0.000000 5 H 2.610066 2.163969 3.423977 4.692261 0.000000 6 H 1.097711 2.218726 3.313079 3.913317 2.648922 7 C 2.458545 1.408590 2.444957 3.812946 1.090992 8 C 3.817588 2.388491 1.415521 2.469237 3.848823 9 H 3.900783 3.225694 2.152934 1.109956 5.294568 10 C 4.295108 2.789921 2.454300 3.764449 3.396145 11 C 3.762332 2.434117 2.843221 4.303514 2.148982 12 H 4.704067 3.370913 2.148522 2.636441 4.938253 13 H 5.385182 3.880098 3.434196 4.620649 4.302206 14 H 4.617557 3.424312 3.930477 5.392125 2.485402 15 O 1.406297 2.504530 2.994029 2.758288 4.005207 16 S 2.745878 3.124877 2.820572 1.772478 5.110609 17 H 1.151315 2.096021 3.295322 3.779834 2.555034 18 H 3.844543 3.282804 2.081165 1.147254 5.389572 19 O 3.476916 3.982072 3.612178 2.659429 5.871924 6 7 8 9 10 6 H 0.000000 7 C 2.795779 0.000000 8 C 4.510318 2.757902 0.000000 9 H 4.844484 4.362017 2.588504 0.000000 10 C 4.838883 2.404286 1.386095 3.899881 0.000000 11 C 4.133882 1.388843 2.411626 4.640332 1.404411 12 H 5.426959 3.847320 1.089489 2.458493 2.142838 13 H 5.908032 3.395962 2.153053 4.605234 1.090273 14 H 4.857977 2.159132 3.401682 5.697040 2.170010 15 O 2.046382 3.736693 4.370031 3.565796 5.179811 16 S 3.498043 4.528006 4.083252 2.431614 5.230763 17 H 1.811778 2.661458 4.349569 4.381821 4.659574 18 H 4.480667 4.480241 2.808121 1.778180 4.139228 19 O 3.829283 5.342273 4.889883 3.493295 6.047723 11 12 13 14 15 11 C 0.000000 12 H 3.397992 0.000000 13 H 2.167182 2.471635 0.000000 14 H 1.089132 4.300985 2.503089 0.000000 15 O 4.927590 5.031105 6.249762 5.871816 0.000000 16 S 5.420319 4.398765 6.195310 6.476133 1.657840 17 H 3.966392 5.273305 5.720041 4.694510 1.989591 18 H 4.836596 2.689335 4.874183 5.906215 3.486022 19 O 6.245966 5.121505 6.987007 7.287764 2.402885 16 17 18 19 16 S 0.000000 17 H 3.365354 0.000000 18 H 2.369232 4.713999 0.000000 19 O 1.546656 4.342007 2.590181 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 0.364284 1.718796 0.014649 2 6 0 -0.762547 0.713447 0.013080 3 6 0 -0.581825 -0.677390 0.166428 4 6 0 0.715071 -1.331182 -0.214271 5 1 0 -2.163822 2.358873 0.121553 6 1 0 0.378766 2.416065 0.862337 7 6 0 -2.052617 1.274103 0.087304 8 6 0 -1.743172 -1.464153 -0.023243 9 1 0 0.558367 -2.023924 -1.067239 10 6 0 -3.019611 -0.926386 0.029369 11 6 0 -3.183129 0.467368 0.084866 12 1 0 -1.619113 -2.546165 -0.052336 13 1 0 -3.892503 -1.579651 0.028459 14 1 0 -4.179545 0.904902 0.128768 15 8 0 1.671388 1.256013 -0.219830 16 16 0 2.157982 -0.318584 -0.399560 17 1 0 0.162525 2.337970 -0.934795 18 1 0 0.917858 -2.028073 0.674218 19 8 0 2.939992 -0.429797 0.930192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3278186 0.6888115 0.5598667 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 339.9879574596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.016928 0.000503 -0.008239 Ang= -2.16 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) = -0.418071308762E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9988 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 0.009934330 0.000234928 0.036626880 2 6 -0.003793357 0.004036024 -0.038221142 3 6 -0.007929949 0.009216195 0.065548708 4 6 0.021566427 -0.012883828 -0.035455931 5 1 0.000264970 -0.000142112 0.001020176 6 1 -0.001744911 -0.004378223 -0.007313149 7 6 0.000380295 0.001164291 0.003631407 8 6 0.001292106 -0.008084326 -0.026673376 9 1 -0.003762759 0.004876012 0.001200900 10 6 0.003824360 0.003092621 0.001746799 11 6 0.000912811 -0.002609446 -0.001742114 12 1 0.001169918 -0.002026332 0.002731256 13 1 -0.000775028 0.000333308 0.001983819 14 1 -0.000568448 -0.000395520 -0.000013459 15 8 0.001327955 0.009325477 0.006326143 16 16 -0.031522116 0.008519289 -0.061333832 17 1 -0.002948291 0.001179368 -0.011189043 18 1 -0.004624434 0.000893679 0.008299723 19 8 0.016996120 -0.012351406 0.052826236 ------------------------------------------------------------------- Cartesian Forces: Max 0.065548708 RMS 0.018086076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055685160 RMS 0.007060828 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.26D-02 DEPred=-3.96D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 8.4853D-01 1.8866D+00 Trust test= 1.08D+00 RLast= 6.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.01518 0.01875 0.01966 0.02055 Eigenvalues --- 0.02081 0.02124 0.02130 0.02150 0.02572 Eigenvalues --- 0.03249 0.04806 0.05954 0.07734 0.08272 Eigenvalues --- 0.09114 0.11189 0.12664 0.13387 0.13793 Eigenvalues --- 0.15802 0.15999 0.16000 0.16004 0.19397 Eigenvalues --- 0.21645 0.21703 0.22087 0.22956 0.23316 Eigenvalues --- 0.24818 0.30238 0.32484 0.32665 0.32958 Eigenvalues --- 0.33308 0.34832 0.34912 0.34959 0.35017 Eigenvalues --- 0.35663 0.39792 0.42243 0.43806 0.44282 Eigenvalues --- 0.45628 0.46385 0.48212 0.58167 0.63987 Eigenvalues --- 0.68271 RFO step: Lambda=-1.93473535D-02 EMin= 1.20198886D-02 Quartic linear search produced a step of 1.13000. Iteration 1 RMS(Cart)= 0.06253191 RMS(Int)= 0.02050170 Iteration 2 RMS(Cart)= 0.01613006 RMS(Int)= 0.00748923 Iteration 3 RMS(Cart)= 0.00036434 RMS(Int)= 0.00748132 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00748132 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00748132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85372 -0.00383 -0.02794 0.01194 -0.01553 2.83820 R2 2.07437 0.00169 -0.02775 0.03648 0.00873 2.08310 R3 2.65752 0.00324 0.01657 -0.00353 0.01096 2.66847 R4 2.17567 -0.00950 -0.01336 -0.04234 -0.05570 2.11997 R5 2.66619 -0.00353 -0.07999 0.04752 -0.02621 2.63998 R6 2.66185 0.00229 -0.01251 0.02117 0.00894 2.67079 R7 2.83731 -0.00283 -0.01844 -0.00033 -0.01648 2.82083 R8 2.67495 0.00334 -0.07745 0.08899 0.01511 2.69006 R9 2.09751 -0.00266 -0.04066 0.02372 -0.01694 2.08057 R10 3.34950 0.01082 0.00638 0.02769 0.03395 3.38345 R11 2.16800 -0.00754 -0.04002 -0.00515 -0.04517 2.12283 R12 2.06168 -0.00002 0.00242 -0.00244 -0.00002 2.06166 R13 2.62453 0.00183 0.01723 -0.00471 0.00894 2.63347 R14 2.61934 0.00304 0.02034 -0.00591 0.01412 2.63346 R15 2.05884 0.00163 0.00924 0.00008 0.00933 2.06816 R16 2.65395 -0.00179 0.01192 -0.01415 -0.00613 2.64782 R17 2.06032 -0.00065 0.00358 -0.00695 -0.00337 2.05695 R18 2.05816 -0.00067 0.00196 -0.00555 -0.00359 2.05457 R19 3.13286 0.01025 0.05262 -0.01345 0.03660 3.16946 R20 2.92276 -0.05569 -0.10904 -0.05646 -0.16550 2.75725 A1 2.01920 -0.00359 -0.04712 -0.01741 -0.07639 1.94281 A2 2.06496 0.00193 0.00598 0.00681 0.00072 2.06568 A3 1.79919 0.00769 0.10018 0.03441 0.13128 1.93047 A4 1.90237 -0.00507 -0.09118 -0.00483 -0.10589 1.79647 A5 1.87290 0.00011 -0.00329 0.02632 0.02828 1.90118 A6 1.77456 0.00059 0.09364 -0.04229 0.04133 1.81589 A7 2.16589 0.00236 0.01898 0.00234 0.01982 2.18571 A8 2.00244 0.00020 -0.00444 0.02638 0.01298 2.01542 A9 2.09897 -0.00192 -0.00045 -0.01704 -0.01808 2.08089 A10 2.10870 0.00294 0.05814 0.02757 0.05449 2.16319 A11 2.01336 0.00459 0.06897 0.02889 0.06849 2.08185 A12 2.01825 -0.00177 0.00845 0.04710 0.01037 2.02862 A13 1.92268 -0.00081 -0.01776 0.00819 -0.01228 1.91041 A14 2.07248 0.00082 0.00659 -0.02114 -0.01136 2.06112 A15 1.79345 0.00762 0.11349 0.00698 0.11650 1.90996 A16 1.97267 -0.00300 -0.03354 -0.02900 -0.06836 1.90432 A17 1.81417 0.00026 0.00270 0.00597 0.00661 1.82078 A18 1.85885 -0.00397 -0.05406 0.03923 -0.01746 1.84140 A19 2.08376 0.00025 -0.00127 0.00441 0.00404 2.08780 A20 2.11088 0.00032 -0.00609 0.00976 0.00181 2.11270 A21 2.08822 -0.00058 0.00718 -0.01365 -0.00565 2.08257 A22 2.13508 -0.00248 -0.00844 -0.01850 -0.02623 2.10884 A23 2.05122 0.00375 0.01374 0.03569 0.04273 2.09395 A24 2.08424 -0.00081 0.00687 -0.00416 -0.00393 2.08031 A25 2.08719 -0.00025 -0.01008 0.01292 0.00014 2.08733 A26 2.09993 0.00027 0.00764 -0.00750 0.00151 2.10143 A27 2.09606 -0.00003 0.00244 -0.00542 -0.00168 2.09438 A28 2.07345 0.00155 -0.00296 0.02832 0.01946 2.09292 A29 2.10747 -0.00066 0.00373 -0.01516 -0.00853 2.09894 A30 2.10226 -0.00089 -0.00076 -0.01318 -0.01105 2.09121 A31 2.21860 -0.00106 0.01421 -0.00395 0.00719 2.22579 A32 1.86746 -0.00423 -0.03674 0.02723 -0.00997 1.85749 A33 1.85526 -0.00720 -0.05029 0.00541 -0.04492 1.81035 A34 1.69460 0.01181 0.18393 -0.03324 0.15472 1.84933 D1 -1.98090 0.00247 0.04585 -0.03246 0.01097 -1.96993 D2 0.96983 0.00605 0.11673 0.03533 0.14929 1.11912 D3 0.32345 -0.00764 -0.16967 -0.05266 -0.21792 0.10553 D4 -3.00901 -0.00407 -0.09880 0.01513 -0.07960 -3.08860 D5 2.26383 -0.00091 0.00566 -0.07836 -0.06676 2.19707 D6 -1.06863 0.00267 0.07654 -0.01057 0.07156 -0.99707 D7 -0.08252 0.00364 0.06855 -0.03403 0.03527 -0.04725 D8 2.27252 -0.00548 -0.12096 -0.05901 -0.16936 2.10316 D9 -2.03656 -0.00697 -0.10976 -0.05086 -0.16057 -2.19713 D10 -0.44602 0.00812 0.17037 0.12615 0.30240 -0.14362 D11 -3.01458 -0.00178 -0.03025 -0.07736 -0.11696 -3.13154 D12 2.89642 0.00410 0.09613 0.05022 0.15591 3.05233 D13 0.32785 -0.00580 -0.10450 -0.15329 -0.26344 0.06441 D14 0.01909 -0.00079 -0.01099 -0.00161 -0.01244 0.00665 D15 3.13335 -0.00079 -0.01991 0.02004 -0.00133 3.13202 D16 2.97779 0.00314 0.06003 0.06542 0.12128 3.09907 D17 -0.19114 0.00314 0.05112 0.08707 0.13239 -0.05875 D18 -2.00214 -0.00036 -0.01654 -0.06030 -0.07903 -2.08117 D19 0.31184 -0.00497 -0.08167 -0.11667 -0.20082 0.11102 D20 2.35658 -0.00396 -0.06599 -0.07345 -0.14000 2.21658 D21 0.56492 0.01153 0.20988 0.13810 0.34611 0.91103 D22 2.87890 0.00692 0.14475 0.08174 0.22432 3.10322 D23 -1.35954 0.00793 0.16043 0.12496 0.28514 -1.07441 D24 -0.31782 0.00606 0.11848 0.14770 0.27060 -0.04721 D25 2.99515 0.00299 0.04849 0.06032 0.11277 3.10793 D26 -2.91670 -0.00477 -0.09245 -0.03880 -0.13006 -3.04677 D27 0.39627 -0.00783 -0.16244 -0.12619 -0.28789 0.10838 D28 -0.08865 0.00134 0.00559 0.04047 0.03940 -0.04925 D29 1.70798 0.01014 0.17808 0.01574 0.18943 1.89741 D30 2.20331 -0.00237 -0.05401 -0.00101 -0.05740 2.14591 D31 -2.28325 0.00642 0.11848 -0.02574 0.09263 -2.19062 D32 -2.09863 -0.00594 -0.10386 0.01466 -0.09120 -2.18983 D33 -0.30200 0.00286 0.06863 -0.01007 0.05883 -0.24317 D34 0.01839 0.00050 0.01898 -0.00173 0.01521 0.03360 D35 -3.12703 0.00008 0.00777 -0.00679 0.00246 -3.12456 D36 3.13258 0.00051 0.00995 0.02026 0.02644 -3.12417 D37 -0.01284 0.00009 -0.00126 0.01520 0.01369 0.00085 D38 0.15986 -0.00373 -0.07143 -0.07354 -0.13789 0.02196 D39 -2.98101 -0.00379 -0.07490 -0.07758 -0.14729 -3.12830 D40 3.12694 -0.00018 0.00066 0.01916 0.02317 -3.13308 D41 -0.01392 -0.00024 -0.00282 0.01513 0.01377 -0.00015 D42 -0.00149 -0.00046 -0.01033 -0.00643 -0.01349 -0.01498 D43 -3.13927 -0.00004 0.00086 -0.00138 -0.00080 -3.14008 D44 3.13937 -0.00040 -0.00685 -0.00240 -0.00413 3.13524 D45 0.00159 0.00002 0.00434 0.00264 0.00855 0.01015 D46 -0.01563 -0.00064 0.00649 0.03296 0.03956 0.02393 D47 -1.92673 0.00375 -0.00001 0.03285 0.03125 -1.89547 Item Value Threshold Converged? Maximum Force 0.055685 0.000450 NO RMS Force 0.007061 0.000300 NO Maximum Displacement 0.335123 0.001800 NO RMS Displacement 0.070364 0.001200 NO Predicted change in Energy=-2.609459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435458 1.680156 -0.333083 2 6 0 0.703776 0.703563 -0.268740 3 6 0 0.595912 -0.674866 -0.468614 4 6 0 -0.702776 -1.398494 -0.602688 5 1 0 2.075572 2.351297 0.070592 6 1 0 -0.331137 2.361389 -1.193412 7 6 0 1.978997 1.270922 -0.046487 8 6 0 1.760749 -1.486600 -0.365450 9 1 0 -0.793158 -2.142318 0.203995 10 6 0 3.009324 -0.916618 -0.124179 11 6 0 3.115890 0.470207 0.045028 12 1 0 1.683944 -2.571359 -0.488600 13 1 0 3.897345 -1.542687 -0.058864 14 1 0 4.088418 0.918864 0.232026 15 8 0 -1.744670 1.174113 -0.487671 16 16 0 -2.205335 -0.427582 -0.675773 17 1 0 -0.487999 2.288134 0.608262 18 1 0 -0.694305 -2.010060 -1.544940 19 8 0 -2.636396 -0.560721 -2.063348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501908 0.000000 3 C 2.574533 1.397015 0.000000 4 C 3.101973 2.551187 1.492717 0.000000 5 H 2.630333 2.170713 3.411422 4.715236 0.000000 6 H 1.102328 2.162048 3.256316 3.824106 2.718466 7 C 2.465604 1.413322 2.424295 3.824532 1.090983 8 C 3.853923 2.433796 1.423518 2.476490 3.875397 9 H 3.876559 3.250128 2.129632 1.100991 5.332915 10 C 4.318959 2.821602 2.449824 3.773707 3.404277 11 C 3.770811 2.443603 2.815193 4.300441 2.149747 12 H 4.753044 3.425519 2.186527 2.661777 4.969769 13 H 5.406949 3.910060 3.438091 4.634398 4.301015 14 H 4.622161 3.428254 3.902368 5.387248 2.475778 15 O 1.412096 2.502846 2.982852 2.777963 4.036294 16 S 2.773529 3.147713 2.819760 1.790446 5.158042 17 H 1.121841 2.168023 3.333750 3.886355 2.620109 18 H 3.892724 3.308636 2.146132 1.123354 5.413280 19 O 3.586012 3.996972 3.606109 2.564035 5.936008 6 7 8 9 10 6 H 0.000000 7 C 2.800228 0.000000 8 C 4.457413 2.784474 0.000000 9 H 4.738099 4.404292 2.697531 0.000000 10 C 4.800757 2.419285 1.393567 4.008604 0.000000 11 C 4.122171 1.393572 2.415366 4.704382 1.401169 12 H 5.374878 3.878871 1.094425 2.607642 2.151186 13 H 5.865925 3.405379 2.159208 4.735976 1.088489 14 H 4.862636 2.156658 3.400188 5.762066 2.158778 15 O 1.976302 3.750961 4.402533 3.518877 5.206126 16 S 3.399842 4.559556 4.116752 2.389259 5.266506 17 H 1.809973 2.747633 4.500400 4.459311 4.799810 18 H 4.400571 4.489627 2.773536 1.756713 4.114736 19 O 3.822268 5.359524 4.803644 3.322623 5.980067 11 12 13 14 15 11 C 0.000000 12 H 3.403873 0.000000 13 H 2.161761 2.478302 0.000000 14 H 1.087232 4.299122 2.486033 0.000000 15 O 4.940070 5.077790 6.276720 5.882859 0.000000 16 S 5.444356 4.444919 6.234319 6.499873 1.677207 17 H 4.075549 5.434621 5.861014 4.791665 2.005326 18 H 4.816359 2.662138 4.848723 5.883082 3.515685 19 O 6.212637 5.018748 6.904490 7.258171 2.507506 16 17 18 19 16 S 0.000000 17 H 3.460217 0.000000 18 H 2.354336 4.811789 0.000000 19 O 1.459076 4.457475 2.478114 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 0.335328 1.760791 -0.016735 2 6 0 -0.768438 0.742331 -0.003712 3 6 0 -0.587490 -0.642621 -0.032303 4 6 0 0.730412 -1.306505 -0.257235 5 1 0 -2.222507 2.344524 0.171384 6 1 0 0.385409 2.309612 0.937945 7 6 0 -2.076712 1.265170 0.108260 8 6 0 -1.728293 -1.494062 -0.027901 9 1 0 0.678895 -1.925409 -1.166347 10 6 0 -3.014281 -0.964552 0.060888 11 6 0 -3.188115 0.424525 0.120221 12 1 0 -1.600558 -2.579661 -0.081984 13 1 0 -3.881157 -1.622658 0.076123 14 1 0 -4.189723 0.841476 0.190971 15 8 0 1.661953 1.309798 -0.191911 16 16 0 2.192091 -0.275216 -0.332285 17 1 0 0.185059 2.495262 -0.851299 18 1 0 0.924141 -2.042266 0.569233 19 8 0 2.892111 -0.575784 0.912117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2873847 0.6898868 0.5556420 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 339.7377384835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.014384 0.001890 -0.002536 Ang= -1.69 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) = -0.673310358957E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9980 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 0.002284450 -0.000699729 0.002374498 2 6 0.003291206 0.002246087 -0.005952625 3 6 0.001892020 -0.009311749 0.013345875 4 6 0.014774242 -0.002651423 -0.006985664 5 1 -0.000328563 -0.000581195 0.000156329 6 1 0.003853861 0.004249239 -0.004531899 7 6 0.001482016 -0.002648599 0.002093579 8 6 -0.001792440 0.004384284 -0.003685300 9 1 -0.001428074 -0.002018083 0.004034940 10 6 -0.005504132 -0.002095775 -0.000304089 11 6 -0.002462238 0.003285343 -0.002319656 12 1 -0.001004786 0.003498101 -0.000006968 13 1 -0.000173067 -0.000267704 0.000014184 14 1 0.000444935 0.000619584 0.000343497 15 8 -0.004833189 -0.004454014 0.009350810 16 16 -0.008543843 0.010832646 -0.000871616 17 1 -0.000494751 -0.002602773 -0.002897845 18 1 0.002759582 0.000067516 0.001273589 19 8 -0.004217230 -0.001851756 -0.005431640 ------------------------------------------------------------------- Cartesian Forces: Max 0.014774242 RMS 0.004586910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014136344 RMS 0.002563699 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.55D-02 DEPred=-2.61D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1658D+00 Trust test= 9.78D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01147 0.01464 0.01758 0.01832 0.01947 Eigenvalues --- 0.02079 0.02121 0.02131 0.02153 0.02496 Eigenvalues --- 0.03197 0.04783 0.06367 0.07456 0.07789 Eigenvalues --- 0.08483 0.11445 0.12701 0.13060 0.13651 Eigenvalues --- 0.15998 0.15999 0.16000 0.16048 0.19644 Eigenvalues --- 0.22005 0.22473 0.23195 0.23763 0.24442 Eigenvalues --- 0.24984 0.29883 0.32502 0.32667 0.33215 Eigenvalues --- 0.33336 0.34833 0.34961 0.34996 0.35036 Eigenvalues --- 0.35748 0.39888 0.42447 0.43806 0.44363 Eigenvalues --- 0.45661 0.46521 0.48071 0.59869 0.64713 Eigenvalues --- 0.68496 RFO step: Lambda=-3.55043151D-03 EMin= 1.14657753D-02 Quartic linear search produced a step of 0.09323. Iteration 1 RMS(Cart)= 0.02481800 RMS(Int)= 0.00110797 Iteration 2 RMS(Cart)= 0.00088943 RMS(Int)= 0.00094863 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00094863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83820 -0.00120 -0.00145 -0.00371 -0.00514 2.83306 R2 2.08310 0.00653 0.00081 0.02107 0.02188 2.10498 R3 2.66847 0.00532 0.00102 0.00901 0.00965 2.67813 R4 2.11997 -0.00382 -0.00519 -0.01258 -0.01778 2.10220 R5 2.63998 -0.00026 -0.00244 -0.00203 -0.00370 2.63628 R6 2.67079 -0.00210 0.00083 -0.00530 -0.00454 2.66625 R7 2.82083 -0.00421 -0.00154 -0.01172 -0.01285 2.80797 R8 2.69006 -0.00975 0.00141 -0.03399 -0.03210 2.65796 R9 2.08057 0.00444 -0.00158 0.01420 0.01262 2.09319 R10 3.38345 0.01414 0.00317 0.02856 0.03177 3.41522 R11 2.12283 -0.00108 -0.00421 -0.00313 -0.00734 2.11549 R12 2.06166 -0.00059 0.00000 -0.00179 -0.00179 2.05987 R13 2.63347 -0.00463 0.00083 -0.01009 -0.00974 2.62373 R14 2.63346 -0.00448 0.00132 -0.01028 -0.00890 2.62456 R15 2.06816 -0.00340 0.00087 -0.01040 -0.00954 2.05863 R16 2.64782 0.00100 -0.00057 0.00288 0.00190 2.64972 R17 2.05695 0.00001 -0.00031 0.00015 -0.00016 2.05678 R18 2.05457 0.00071 -0.00033 0.00227 0.00193 2.05650 R19 3.16946 -0.00124 0.00341 -0.00159 0.00143 3.17089 R20 2.75725 0.00658 -0.01543 0.01418 -0.00125 2.75601 A1 1.94281 -0.00153 -0.00712 -0.00262 -0.01031 1.93250 A2 2.06568 0.00103 0.00007 0.00344 0.00239 2.06807 A3 1.93047 -0.00115 0.01224 -0.01749 -0.00533 1.92514 A4 1.79647 0.00247 -0.00987 0.03672 0.02644 1.82291 A5 1.90118 0.00044 0.00264 0.00238 0.00527 1.90645 A6 1.81589 -0.00101 0.00385 -0.02020 -0.01677 1.79913 A7 2.18571 0.00018 0.00185 -0.00280 -0.00123 2.18448 A8 2.01542 -0.00069 0.00121 -0.00015 0.00015 2.01557 A9 2.08089 0.00055 -0.00169 0.00392 0.00211 2.08300 A10 2.16319 0.00102 0.00508 0.00736 0.00778 2.17097 A11 2.08185 -0.00012 0.00638 0.00121 0.00321 2.08506 A12 2.02862 -0.00061 0.00097 0.00346 -0.00157 2.02705 A13 1.91041 0.00015 -0.00114 -0.00040 -0.00187 1.90854 A14 2.06112 0.00063 -0.00106 0.00428 0.00353 2.06465 A15 1.90996 -0.00197 0.01086 -0.01718 -0.00689 1.90306 A16 1.90432 -0.00139 -0.00637 -0.01687 -0.02376 1.88056 A17 1.82078 0.00035 0.00062 0.00391 0.00460 1.82538 A18 1.84140 0.00226 -0.00163 0.02706 0.02533 1.86673 A19 2.08780 0.00008 0.00038 -0.00038 0.00007 2.08787 A20 2.11270 -0.00066 0.00017 -0.00262 -0.00297 2.10973 A21 2.08257 0.00059 -0.00053 0.00339 0.00294 2.08551 A22 2.10884 0.00103 -0.00245 0.00314 0.00104 2.10989 A23 2.09395 -0.00185 0.00398 -0.01088 -0.00758 2.08637 A24 2.08031 0.00082 -0.00037 0.00764 0.00659 2.08691 A25 2.08733 0.00075 0.00001 0.00341 0.00320 2.09054 A26 2.10143 -0.00070 0.00014 -0.00376 -0.00353 2.09791 A27 2.09438 -0.00005 -0.00016 0.00041 0.00035 2.09474 A28 2.09292 -0.00148 0.00181 -0.00596 -0.00491 2.08800 A29 2.09894 0.00034 -0.00079 0.00044 0.00001 2.09895 A30 2.09121 0.00114 -0.00103 0.00567 0.00501 2.09621 A31 2.22579 0.00049 0.00067 0.00340 0.00302 2.22881 A32 1.85749 -0.00324 -0.00093 -0.01130 -0.01275 1.84474 A33 1.81035 0.00357 -0.00419 0.01815 0.01395 1.82430 A34 1.84933 0.00180 0.01442 0.00572 0.02062 1.86994 D1 -1.96993 -0.00255 0.00102 -0.05271 -0.05172 -2.02165 D2 1.11912 -0.00151 0.01392 -0.03082 -0.01703 1.10209 D3 0.10553 0.00030 -0.02032 -0.00246 -0.02258 0.08296 D4 -3.08860 0.00133 -0.00742 0.01943 0.01211 -3.07649 D5 2.19707 -0.00127 -0.00622 -0.04199 -0.04789 2.14918 D6 -0.99707 -0.00024 0.00667 -0.02009 -0.01320 -1.01027 D7 -0.04725 -0.00302 0.00329 -0.06211 -0.05884 -0.10608 D8 2.10316 -0.00240 -0.01579 -0.03415 -0.04938 2.05379 D9 -2.19713 -0.00137 -0.01497 -0.02511 -0.04004 -2.23717 D10 -0.14362 0.00190 0.02819 0.06286 0.09156 -0.05206 D11 -3.13154 -0.00037 -0.01090 -0.03379 -0.04554 3.10610 D12 3.05233 0.00087 0.01453 0.04034 0.05569 3.10802 D13 0.06441 -0.00140 -0.02456 -0.05632 -0.08140 -0.01700 D14 0.00665 -0.00020 -0.00116 0.00445 0.00334 0.00999 D15 3.13202 0.00033 -0.00012 0.03267 0.03253 -3.11863 D16 3.09907 0.00075 0.01131 0.02473 0.03577 3.13484 D17 -0.05875 0.00129 0.01234 0.05295 0.06496 0.00621 D18 -2.08117 -0.00022 -0.00737 -0.03558 -0.04312 -2.12429 D19 0.11102 -0.00151 -0.01872 -0.05601 -0.07495 0.03607 D20 2.21658 0.00034 -0.01305 -0.03072 -0.04387 2.17271 D21 0.91103 0.00202 0.03227 0.05818 0.09020 1.00123 D22 3.10322 0.00073 0.02091 0.03775 0.05836 -3.12160 D23 -1.07441 0.00259 0.02658 0.06305 0.08945 -0.98496 D24 -0.04721 0.00098 0.02523 0.03562 0.06106 0.01385 D25 3.10793 0.00101 0.01051 0.04424 0.05484 -3.12042 D26 -3.04677 -0.00126 -0.01213 -0.05408 -0.06574 -3.11251 D27 0.10838 -0.00123 -0.02684 -0.04546 -0.07197 0.03641 D28 -0.04925 -0.00061 0.00367 0.00104 0.00420 -0.04505 D29 1.89741 0.00163 0.01766 0.01060 0.02791 1.92532 D30 2.14591 -0.00115 -0.00535 -0.01135 -0.01677 2.12914 D31 -2.19062 0.00109 0.00864 -0.00178 0.00695 -2.18367 D32 -2.18983 -0.00026 -0.00850 -0.00116 -0.01008 -2.19991 D33 -0.24317 0.00198 0.00548 0.00840 0.01364 -0.22953 D34 0.03360 -0.00066 0.00142 -0.02675 -0.02553 0.00807 D35 -3.12456 -0.00031 0.00023 -0.01596 -0.01571 -3.14027 D36 -3.12417 -0.00013 0.00246 0.00135 0.00360 -3.12057 D37 0.00085 0.00022 0.00128 0.01214 0.01342 0.01427 D38 0.02196 -0.00031 -0.01286 -0.00917 -0.02151 0.00045 D39 -3.12830 -0.00017 -0.01373 -0.00137 -0.01477 3.14012 D40 -3.13308 -0.00037 0.00216 -0.01786 -0.01539 3.13472 D41 -0.00015 -0.00022 0.00128 -0.01006 -0.00865 -0.00880 D42 -0.01498 0.00018 -0.00126 0.00469 0.00361 -0.01137 D43 -3.14008 -0.00016 -0.00007 -0.00600 -0.00615 3.13696 D44 3.13524 0.00003 -0.00039 -0.00306 -0.00309 3.13215 D45 0.01015 -0.00030 0.00080 -0.01375 -0.01285 -0.00271 D46 0.02393 0.00290 0.00369 0.05796 0.06148 0.08541 D47 -1.89547 -0.00052 0.00291 0.03988 0.04259 -1.85289 Item Value Threshold Converged? Maximum Force 0.014136 0.000450 NO RMS Force 0.002564 0.000300 NO Maximum Displacement 0.125501 0.001800 NO RMS Displacement 0.025135 0.001200 NO Predicted change in Energy=-2.078054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431735 1.674935 -0.330764 2 6 0 0.705891 0.701563 -0.253801 3 6 0 0.591815 -0.680881 -0.402202 4 6 0 -0.693349 -1.400765 -0.597294 5 1 0 2.073156 2.350987 0.076988 6 1 0 -0.305210 2.361274 -1.198934 7 6 0 1.977945 1.270730 -0.033282 8 6 0 1.748062 -1.480066 -0.350032 9 1 0 -0.824698 -2.143673 0.213733 10 6 0 2.997761 -0.912912 -0.136680 11 6 0 3.113588 0.474484 0.030077 12 1 0 1.662754 -2.557608 -0.485583 13 1 0 3.885000 -1.542079 -0.096985 14 1 0 4.089661 0.924003 0.201856 15 8 0 -1.747539 1.167317 -0.470234 16 16 0 -2.212569 -0.427808 -0.704513 17 1 0 -0.490878 2.274256 0.604558 18 1 0 -0.630817 -2.012621 -1.532675 19 8 0 -2.630149 -0.553798 -2.096177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499189 0.000000 3 C 2.569557 1.395058 0.000000 4 C 3.098292 2.548656 1.485915 0.000000 5 H 2.626364 2.167818 3.408257 4.709974 0.000000 6 H 1.113908 2.161074 3.270190 3.829564 2.699020 7 C 2.461388 1.410921 2.422032 3.819791 1.090037 8 C 3.834830 2.419688 1.406530 2.455181 3.868463 9 H 3.877198 3.264454 2.127357 1.107668 5.349601 10 C 4.300704 2.805871 2.431649 3.751594 3.399057 11 C 3.760399 2.434985 2.807324 4.289862 2.146151 12 H 4.724962 3.404630 2.162399 2.627163 4.957744 13 H 5.388695 3.894259 3.417585 4.607772 4.297559 14 H 4.614174 3.421550 3.895570 5.377767 2.473493 15 O 1.417204 2.506609 2.982120 2.778940 4.037107 16 S 2.780753 3.161650 2.831962 1.807255 5.167193 17 H 1.112434 2.154623 3.304334 3.871850 2.618872 18 H 3.883593 3.284677 2.132213 1.119471 5.379922 19 O 3.594018 4.012411 3.642356 2.591370 5.939824 6 7 8 9 10 6 H 0.000000 7 C 2.785826 0.000000 8 C 4.437619 2.778499 0.000000 9 H 4.749741 4.424248 2.716119 0.000000 10 C 4.770566 2.412262 1.388859 4.030975 0.000000 11 C 4.093730 1.388419 2.414417 4.732713 1.402173 12 H 5.345760 3.867828 1.089379 2.616831 2.146858 13 H 5.831665 3.398943 2.152761 4.758122 1.088403 14 H 4.831444 2.152872 3.401061 5.793247 2.163587 15 O 2.009191 3.752445 4.386606 3.504582 5.191963 16 S 3.414886 4.571213 4.113333 2.390304 5.263582 17 H 1.815111 2.740254 4.474263 4.447727 4.783103 18 H 4.398677 4.453561 2.709488 1.762017 4.040389 19 O 3.835105 5.368330 4.803720 3.335121 5.970089 11 12 13 14 15 11 C 0.000000 12 H 3.400647 0.000000 13 H 2.162810 2.474001 0.000000 14 H 1.088253 4.299310 2.492540 0.000000 15 O 4.935674 5.050287 6.261440 5.880800 0.000000 16 S 5.451761 4.427427 6.228246 6.508994 1.677964 17 H 4.069568 5.401245 5.848495 4.792358 1.989896 18 H 4.759039 2.579512 4.761851 5.823682 3.533816 19 O 6.210381 5.003827 6.886264 7.254013 2.526842 16 17 18 19 16 S 0.000000 17 H 3.461074 0.000000 18 H 2.387347 4.792146 0.000000 19 O 1.458415 4.457391 2.538312 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 0.325029 1.756691 -0.017804 2 6 0 -0.777302 0.740608 -0.014793 3 6 0 -0.597306 -0.640283 -0.098036 4 6 0 0.720336 -1.306221 -0.266226 5 1 0 -2.228482 2.339751 0.175601 6 1 0 0.356754 2.306730 0.950308 7 6 0 -2.083032 1.261847 0.103851 8 6 0 -1.717724 -1.488692 -0.041543 9 1 0 0.706407 -1.919889 -1.188260 10 6 0 -3.000068 -0.969174 0.079392 11 6 0 -3.185609 0.419076 0.145914 12 1 0 -1.576959 -2.568005 -0.086448 13 1 0 -3.859304 -1.635978 0.120710 14 1 0 -4.188397 0.832033 0.236355 15 8 0 1.655578 1.310103 -0.214440 16 16 0 2.202405 -0.273107 -0.314388 17 1 0 0.178070 2.483168 -0.847348 18 1 0 0.864338 -2.045290 0.562179 19 8 0 2.894814 -0.568342 0.934764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2871568 0.6893665 0.5562793 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 339.8548817296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000212 0.000226 -0.001010 Ang= 0.12 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) = -0.695694629071E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9980 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 -0.000263580 0.000053161 -0.003209905 2 6 0.000540835 0.003309330 -0.000421792 3 6 -0.006265293 -0.000176158 0.000222197 4 6 0.004507881 -0.003400456 -0.000954880 5 1 -0.000227889 0.000177932 0.000417178 6 1 0.000633331 -0.000240897 -0.000230486 7 6 -0.000826245 0.001243239 -0.000799072 8 6 0.004834380 -0.003812514 0.000035925 9 1 -0.001283963 -0.000576828 0.001423617 10 6 0.001999681 0.000157431 0.000641560 11 6 0.002070511 -0.000656278 0.000004835 12 1 0.000188128 -0.000389717 0.000239899 13 1 0.000438216 -0.000081396 -0.000068387 14 1 0.000288014 -0.000089266 0.000041432 15 8 -0.001856696 -0.003948148 0.007295319 16 16 -0.002286609 0.008599506 -0.001295102 17 1 -0.000525216 0.001114734 0.000452637 18 1 0.000204277 0.000494798 0.000467322 19 8 -0.002169763 -0.001778473 -0.004262296 ------------------------------------------------------------------- Cartesian Forces: Max 0.008599506 RMS 0.002408154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007900607 RMS 0.001456117 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.24D-03 DEPred=-2.08D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 2.4000D+00 9.5808D-01 Trust test= 1.08D+00 RLast= 3.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01130 0.01439 0.01575 0.01806 0.01954 Eigenvalues --- 0.02087 0.02116 0.02130 0.02153 0.02453 Eigenvalues --- 0.03054 0.04817 0.06311 0.07206 0.07778 Eigenvalues --- 0.08248 0.11495 0.12611 0.13071 0.13620 Eigenvalues --- 0.15998 0.16000 0.16011 0.16055 0.19447 Eigenvalues --- 0.21998 0.22553 0.23274 0.23789 0.24506 Eigenvalues --- 0.25009 0.32331 0.32468 0.32765 0.33063 Eigenvalues --- 0.34539 0.34839 0.34961 0.35021 0.35682 Eigenvalues --- 0.36709 0.40424 0.42405 0.43833 0.44566 Eigenvalues --- 0.45585 0.46032 0.51910 0.57393 0.64662 Eigenvalues --- 0.68345 RFO step: Lambda=-1.25553644D-03 EMin= 1.12991696D-02 Quartic linear search produced a step of 0.17423. Iteration 1 RMS(Cart)= 0.02276330 RMS(Int)= 0.00045105 Iteration 2 RMS(Cart)= 0.00043232 RMS(Int)= 0.00023597 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00023597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83306 0.00119 -0.00090 0.00044 -0.00048 2.83257 R2 2.10498 0.00010 0.00381 0.00329 0.00710 2.11208 R3 2.67813 0.00104 0.00168 0.00219 0.00375 2.68188 R4 2.10220 0.00101 -0.00310 -0.00024 -0.00334 2.09885 R5 2.63628 0.00348 -0.00064 0.00914 0.00864 2.64492 R6 2.66625 0.00131 -0.00079 0.00220 0.00138 2.66763 R7 2.80797 0.00150 -0.00224 0.00162 -0.00050 2.80748 R8 2.65796 0.00790 -0.00559 0.02521 0.01971 2.67766 R9 2.09319 0.00158 0.00220 0.00649 0.00869 2.10188 R10 3.41522 0.00629 0.00553 0.01646 0.02204 3.43726 R11 2.11549 -0.00065 -0.00128 -0.00482 -0.00610 2.10939 R12 2.05987 0.00020 -0.00031 0.00042 0.00011 2.05998 R13 2.62373 0.00297 -0.00170 0.00587 0.00408 2.62781 R14 2.62456 0.00240 -0.00155 0.00517 0.00366 2.62822 R15 2.05863 0.00034 -0.00166 -0.00018 -0.00184 2.05679 R16 2.64972 0.00070 0.00033 0.00200 0.00227 2.65199 R17 2.05678 0.00040 -0.00003 0.00139 0.00136 2.05815 R18 2.05650 0.00023 0.00034 0.00112 0.00145 2.05795 R19 3.17089 -0.00273 0.00025 -0.00529 -0.00514 3.16575 R20 2.75601 0.00484 -0.00022 0.00623 0.00601 2.76201 A1 1.93250 -0.00022 -0.00180 -0.00324 -0.00488 1.92762 A2 2.06807 0.00075 0.00042 0.00245 0.00219 2.07026 A3 1.92514 -0.00011 -0.00093 0.00083 -0.00001 1.92512 A4 1.82291 0.00014 0.00461 0.00723 0.01202 1.83494 A5 1.90645 -0.00008 0.00092 -0.00006 0.00084 1.90729 A6 1.79913 -0.00053 -0.00292 -0.00727 -0.00996 1.78917 A7 2.18448 -0.00025 -0.00021 -0.00153 -0.00222 2.18226 A8 2.01557 0.00024 0.00003 0.00068 0.00078 2.01634 A9 2.08300 0.00001 0.00037 0.00105 0.00157 2.08458 A10 2.17097 -0.00095 0.00135 -0.00180 -0.00166 2.16931 A11 2.08506 -0.00150 0.00056 -0.00659 -0.00666 2.07840 A12 2.02705 0.00245 -0.00027 0.00888 0.00767 2.03472 A13 1.90854 0.00093 -0.00033 0.00874 0.00839 1.91693 A14 2.06465 -0.00026 0.00061 0.00106 0.00139 2.06604 A15 1.90306 -0.00024 -0.00120 -0.00347 -0.00463 1.89843 A16 1.88056 -0.00087 -0.00414 -0.01772 -0.02172 1.85884 A17 1.82538 0.00023 0.00080 0.00554 0.00640 1.83178 A18 1.86673 0.00025 0.00441 0.00641 0.01088 1.87760 A19 2.08787 -0.00069 0.00001 -0.00370 -0.00366 2.08421 A20 2.10973 0.00097 -0.00052 0.00386 0.00323 2.11296 A21 2.08551 -0.00028 0.00051 -0.00004 0.00049 2.08600 A22 2.10989 0.00000 0.00018 0.00077 0.00111 2.11100 A23 2.08637 0.00026 -0.00132 0.00041 -0.00101 2.08536 A24 2.08691 -0.00026 0.00115 -0.00114 -0.00009 2.08682 A25 2.09054 0.00000 0.00056 0.00004 0.00061 2.09114 A26 2.09791 0.00018 -0.00061 0.00103 0.00041 2.09832 A27 2.09474 -0.00018 0.00006 -0.00106 -0.00101 2.09372 A28 2.08800 0.00052 -0.00086 0.00098 -0.00001 2.08799 A29 2.09895 -0.00005 0.00000 0.00068 0.00071 2.09966 A30 2.09621 -0.00047 0.00087 -0.00160 -0.00069 2.09552 A31 2.22881 0.00073 0.00053 0.00050 0.00002 2.22884 A32 1.84474 -0.00015 -0.00222 -0.00368 -0.00661 1.83813 A33 1.82430 0.00092 0.00243 0.00585 0.00831 1.83261 A34 1.86994 0.00161 0.00359 0.02282 0.02651 1.89645 D1 -2.02165 -0.00062 -0.00901 -0.01748 -0.02645 -2.04810 D2 1.10209 -0.00019 -0.00297 -0.00407 -0.00697 1.09512 D3 0.08296 -0.00004 -0.00393 -0.00849 -0.01247 0.07048 D4 -3.07649 0.00038 0.00211 0.00492 0.00700 -3.06949 D5 2.14918 -0.00030 -0.00834 -0.01582 -0.02429 2.12489 D6 -1.01027 0.00012 -0.00230 -0.00242 -0.00481 -1.01508 D7 -0.10608 -0.00184 -0.01025 -0.05714 -0.06751 -0.17359 D8 2.05379 -0.00151 -0.00860 -0.05381 -0.06247 1.99131 D9 -2.23717 -0.00175 -0.00698 -0.05400 -0.06103 -2.29820 D10 -0.05206 0.00088 0.01595 0.05283 0.06866 0.01660 D11 3.10610 0.00069 -0.00793 0.01659 0.00877 3.11487 D12 3.10802 0.00044 0.00970 0.03895 0.04849 -3.12668 D13 -0.01700 0.00025 -0.01418 0.00271 -0.01140 -0.02840 D14 0.00999 -0.00015 0.00058 0.00122 0.00173 0.01172 D15 -3.11863 -0.00049 0.00567 -0.00986 -0.00429 -3.12293 D16 3.13484 0.00025 0.00623 0.01377 0.02000 -3.12834 D17 0.00621 -0.00009 0.01132 0.00268 0.01398 0.02019 D18 -2.12429 0.00054 -0.00751 -0.01579 -0.02330 -2.14759 D19 0.03607 -0.00003 -0.01306 -0.03170 -0.04477 -0.00871 D20 2.17271 -0.00010 -0.00764 -0.02515 -0.03287 2.13983 D21 1.00123 0.00070 0.01572 0.01923 0.03510 1.03633 D22 -3.12160 0.00012 0.01017 0.00332 0.01363 -3.10797 D23 -0.98496 0.00006 0.01558 0.00987 0.02553 -0.95943 D24 0.01385 -0.00018 0.01064 -0.00276 0.00780 0.02164 D25 -3.12042 -0.00016 0.00955 -0.00806 0.00145 -3.11897 D26 -3.11251 -0.00033 -0.01145 -0.03599 -0.04745 3.12322 D27 0.03641 -0.00031 -0.01254 -0.04129 -0.05380 -0.01740 D28 -0.04505 -0.00130 0.00073 -0.02092 -0.02009 -0.06514 D29 1.92532 0.00082 0.00486 0.00543 0.01026 1.93559 D30 2.12914 -0.00098 -0.00292 -0.02368 -0.02645 2.10269 D31 -2.18367 0.00114 0.00121 0.00267 0.00390 -2.17977 D32 -2.19991 -0.00100 -0.00176 -0.02245 -0.02414 -2.22405 D33 -0.22953 0.00112 0.00238 0.00391 0.00621 -0.22332 D34 0.00807 -0.00009 -0.00445 -0.00786 -0.01233 -0.00425 D35 -3.14027 0.00010 -0.00274 0.00282 0.00009 -3.14018 D36 -3.12057 -0.00043 0.00063 -0.01890 -0.01832 -3.13890 D37 0.01427 -0.00024 0.00234 -0.00823 -0.00591 0.00836 D38 0.00045 -0.00003 -0.00375 -0.00253 -0.00627 -0.00582 D39 3.14012 0.00007 -0.00257 0.00064 -0.00193 3.13819 D40 3.13472 -0.00005 -0.00268 0.00278 0.00008 3.13480 D41 -0.00880 0.00005 -0.00151 0.00595 0.00443 -0.00438 D42 -0.01137 0.00017 0.00063 0.00778 0.00842 -0.00296 D43 3.13696 -0.00003 -0.00107 -0.00289 -0.00397 3.13299 D44 3.13215 0.00006 -0.00054 0.00462 0.00408 3.13623 D45 -0.00271 -0.00013 -0.00224 -0.00605 -0.00830 -0.01101 D46 0.08541 0.00227 0.01071 0.06598 0.07651 0.16192 D47 -1.85289 0.00061 0.00742 0.05141 0.05882 -1.79407 Item Value Threshold Converged? Maximum Force 0.007901 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.083945 0.001800 NO RMS Displacement 0.022712 0.001200 NO Predicted change in Energy=-7.009939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435796 1.669590 -0.316467 2 6 0 0.704787 0.699206 -0.251457 3 6 0 0.585807 -0.689973 -0.373885 4 6 0 -0.696505 -1.402888 -0.607526 5 1 0 2.070032 2.352098 0.059538 6 1 0 -0.313018 2.358566 -1.187913 7 6 0 1.979280 1.271146 -0.048213 8 6 0 1.755422 -1.488360 -0.325391 9 1 0 -0.866199 -2.148684 0.200021 10 6 0 3.006884 -0.912836 -0.133238 11 6 0 3.120585 0.478730 0.008448 12 1 0 1.672598 -2.567418 -0.441162 13 1 0 3.897816 -1.538097 -0.094738 14 1 0 4.097560 0.932951 0.167107 15 8 0 -1.755710 1.160555 -0.429670 16 16 0 -2.221860 -0.419888 -0.731907 17 1 0 -0.487547 2.266660 0.618632 18 1 0 -0.606981 -2.006079 -1.542482 19 8 0 -2.628465 -0.527939 -2.131641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498934 0.000000 3 C 2.571869 1.399630 0.000000 4 C 3.097226 2.551315 1.485652 0.000000 5 H 2.624190 2.166255 3.412473 4.711541 0.000000 6 H 1.117667 2.160174 3.280871 3.825238 2.689814 7 C 2.462379 1.411649 2.427718 3.824018 1.090093 8 C 3.843718 2.427910 1.416959 2.469586 3.872501 9 H 3.877012 3.283643 2.136710 1.112267 5.375707 10 C 4.307500 2.812883 2.443193 3.765660 3.402154 11 C 3.764514 2.439721 2.817293 4.300011 2.148437 12 H 4.734249 3.412254 2.170354 2.645081 4.960875 13 H 5.396168 3.901990 3.430254 4.624827 4.300955 14 H 4.618204 3.426476 3.906272 5.388810 2.477180 15 O 1.419191 2.509711 2.985007 2.779350 4.036756 16 S 2.780024 3.169932 2.843259 1.818919 5.170167 17 H 1.110666 2.153050 3.298311 3.874624 2.619369 18 H 3.878526 3.272010 2.126147 1.116242 5.359718 19 O 3.596079 4.018899 3.667084 2.611691 5.930577 6 7 8 9 10 6 H 0.000000 7 C 2.781372 0.000000 8 C 4.452104 2.782411 0.000000 9 H 4.748439 4.455738 2.754085 0.000000 10 C 4.778720 2.415156 1.390794 4.079112 0.000000 11 C 4.093250 1.390579 2.417553 4.778541 1.403374 12 H 5.363359 3.870792 1.088406 2.651781 2.147737 13 H 5.840389 3.402175 2.155349 4.812021 1.089125 14 H 4.829250 2.155887 3.404543 5.842642 2.164882 15 O 2.022751 3.756047 4.399508 3.484078 5.202800 16 S 3.401680 4.580023 4.138316 2.386429 5.285941 17 H 1.817281 2.742438 4.474624 4.451277 4.783885 18 H 4.388879 4.434161 2.707451 1.767441 4.030034 19 O 3.818878 5.367372 4.837707 3.342012 5.991571 11 12 13 14 15 11 C 0.000000 12 H 3.402621 0.000000 13 H 2.163869 2.476107 0.000000 14 H 1.089023 4.301513 2.492898 0.000000 15 O 4.943185 5.064702 6.273536 5.888015 0.000000 16 S 5.467848 4.456817 6.253544 6.524835 1.675244 17 H 4.072792 5.399786 5.849486 4.796443 1.982584 18 H 4.740718 2.593161 4.754805 5.804593 3.547605 19 O 6.216505 5.051369 6.910987 7.256573 2.551356 16 17 18 19 16 S 0.000000 17 H 3.471215 0.000000 18 H 2.404344 4.789674 0.000000 19 O 1.461594 4.467361 2.572626 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 0.329377 1.751478 -0.032633 2 6 0 -0.776479 0.739729 -0.016832 3 6 0 -0.601050 -0.644182 -0.130757 4 6 0 0.719104 -1.312371 -0.264472 5 1 0 -2.216595 2.343416 0.199762 6 1 0 0.369166 2.301558 0.939483 7 6 0 -2.079346 1.264685 0.123572 8 6 0 -1.736194 -1.489877 -0.067349 9 1 0 0.739605 -1.925161 -1.192484 10 6 0 -3.014354 -0.961708 0.079800 11 6 0 -3.188583 0.427593 0.174387 12 1 0 -1.605123 -2.568309 -0.133922 13 1 0 -3.878925 -1.622582 0.124015 14 1 0 -4.188277 0.846022 0.281622 15 8 0 1.656883 1.303988 -0.259750 16 16 0 2.213343 -0.275705 -0.296701 17 1 0 0.175561 2.477612 -0.858859 18 1 0 0.836066 -2.046587 0.568140 19 8 0 2.898138 -0.559836 0.962895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2782250 0.6845092 0.5540341 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 339.3439332293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000984 0.000171 0.000894 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) = -0.704587245640E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285329 0.000850332 -0.005450810 2 6 0.000540363 -0.002561515 0.001322463 3 6 0.002278721 0.000595779 -0.003455803 4 6 0.001998047 -0.002495312 0.002663135 5 1 0.000129927 0.000108567 -0.000074897 6 1 -0.000470146 -0.001606897 0.001169374 7 6 0.000299609 -0.000548950 -0.000566635 8 6 -0.001176354 0.002318715 0.001463061 9 1 0.000104401 0.000703786 -0.000473469 10 6 -0.000942173 0.000395002 -0.000094323 11 6 -0.000444019 -0.000456490 0.000800732 12 1 -0.000218462 -0.000216353 0.000069576 13 1 -0.000094379 0.000101329 -0.000079626 14 1 -0.000264267 -0.000177825 -0.000363634 15 8 -0.000686327 -0.004495837 0.006203086 16 16 -0.000332097 0.006294007 -0.003690020 17 1 -0.000312004 0.001870051 0.001130543 18 1 -0.000654439 0.000269860 -0.000150086 19 8 0.000528928 -0.000948250 -0.000422668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006294007 RMS 0.001920262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003650105 RMS 0.000781015 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -8.89D-04 DEPred=-7.01D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 2.4000D+00 6.5496D-01 Trust test= 1.27D+00 RLast= 2.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.01228 0.01491 0.01861 0.01953 Eigenvalues --- 0.02088 0.02112 0.02131 0.02154 0.02519 Eigenvalues --- 0.02995 0.04970 0.06386 0.06905 0.07773 Eigenvalues --- 0.08230 0.11588 0.12637 0.13119 0.13852 Eigenvalues --- 0.16000 0.16003 0.16020 0.16054 0.19806 Eigenvalues --- 0.22017 0.22540 0.23258 0.23834 0.24679 Eigenvalues --- 0.24973 0.32414 0.32458 0.32743 0.34352 Eigenvalues --- 0.34837 0.34957 0.35003 0.35618 0.35642 Eigenvalues --- 0.36917 0.40451 0.42489 0.44438 0.44569 Eigenvalues --- 0.45615 0.47576 0.55041 0.58578 0.65671 Eigenvalues --- 0.68363 RFO step: Lambda=-1.06441310D-03 EMin= 7.89259633D-03 Quartic linear search produced a step of 0.47586. Iteration 1 RMS(Cart)= 0.03404173 RMS(Int)= 0.00116322 Iteration 2 RMS(Cart)= 0.00111176 RMS(Int)= 0.00049581 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00049581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83257 0.00102 -0.00023 0.00088 0.00060 2.83318 R2 2.11208 -0.00195 0.00338 -0.00043 0.00295 2.11504 R3 2.68188 -0.00047 0.00179 0.00256 0.00408 2.68596 R4 2.09885 0.00197 -0.00159 0.00096 -0.00063 2.09822 R5 2.64492 -0.00169 0.00411 -0.00508 -0.00085 2.64407 R6 2.66763 -0.00028 0.00065 -0.00154 -0.00096 2.66667 R7 2.80748 -0.00051 -0.00024 -0.00548 -0.00545 2.80202 R8 2.67766 -0.00278 0.00938 -0.01599 -0.00661 2.67105 R9 2.10188 -0.00083 0.00414 0.00145 0.00559 2.10747 R10 3.43726 0.00144 0.01049 0.01859 0.02916 3.46642 R11 2.10939 -0.00007 -0.00290 -0.00557 -0.00847 2.10092 R12 2.05998 0.00011 0.00005 0.00000 0.00005 2.06003 R13 2.62781 -0.00085 0.00194 -0.00374 -0.00180 2.62602 R14 2.62822 -0.00120 0.00174 -0.00454 -0.00272 2.62550 R15 2.05679 0.00022 -0.00087 -0.00189 -0.00277 2.05402 R16 2.65199 -0.00110 0.00108 -0.00244 -0.00128 2.65072 R17 2.05815 -0.00014 0.00065 -0.00029 0.00036 2.05851 R18 2.05795 -0.00036 0.00069 -0.00060 0.00009 2.05804 R19 3.16575 -0.00365 -0.00245 -0.00841 -0.01108 3.15468 R20 2.76201 0.00033 0.00286 -0.00330 -0.00044 2.76157 A1 1.92762 0.00045 -0.00232 -0.00027 -0.00211 1.92551 A2 2.07026 -0.00013 0.00104 -0.00241 -0.00332 2.06695 A3 1.92512 0.00021 -0.00001 0.00415 0.00451 1.92963 A4 1.83494 -0.00024 0.00572 0.00647 0.01273 1.84767 A5 1.90729 -0.00025 0.00040 0.00026 0.00057 1.90786 A6 1.78917 -0.00013 -0.00474 -0.00846 -0.01251 1.77666 A7 2.18226 0.00003 -0.00105 -0.00085 -0.00314 2.17912 A8 2.01634 0.00005 0.00037 0.00018 0.00119 2.01753 A9 2.08458 -0.00008 0.00075 0.00064 0.00163 2.08621 A10 2.16931 -0.00002 -0.00079 0.00187 -0.00018 2.16913 A11 2.07840 0.00029 -0.00317 0.00077 -0.00262 2.07578 A12 2.03472 -0.00025 0.00365 -0.00315 0.00056 2.03528 A13 1.91693 0.00044 0.00399 0.00927 0.01340 1.93033 A14 2.06604 -0.00058 0.00066 -0.00296 -0.00336 2.06268 A15 1.89843 0.00036 -0.00220 -0.00040 -0.00228 1.89615 A16 1.85884 0.00016 -0.01034 -0.01265 -0.02260 1.83624 A17 1.83178 0.00008 0.00305 0.00648 0.00945 1.84123 A18 1.87760 -0.00041 0.00518 0.00126 0.00675 1.88435 A19 2.08421 0.00025 -0.00174 0.00079 -0.00089 2.08332 A20 2.11296 -0.00028 0.00154 -0.00127 0.00008 2.11303 A21 2.08600 0.00003 0.00023 0.00052 0.00083 2.08683 A22 2.11100 0.00035 0.00053 0.00217 0.00266 2.11367 A23 2.08536 -0.00037 -0.00048 -0.00421 -0.00468 2.08068 A24 2.08682 0.00002 -0.00004 0.00204 0.00201 2.08883 A25 2.09114 -0.00001 0.00029 0.00063 0.00097 2.09211 A26 2.09832 0.00002 0.00019 -0.00045 -0.00029 2.09803 A27 2.09372 -0.00001 -0.00048 -0.00020 -0.00072 2.09301 A28 2.08799 -0.00025 -0.00001 -0.00254 -0.00258 2.08541 A29 2.09966 0.00019 0.00034 0.00136 0.00169 2.10135 A30 2.09552 0.00006 -0.00033 0.00117 0.00084 2.09636 A31 2.22884 0.00010 0.00001 -0.00315 -0.00605 2.22279 A32 1.83813 0.00038 -0.00314 -0.00571 -0.01104 1.82709 A33 1.83261 -0.00068 0.00395 0.00050 0.00460 1.83720 A34 1.89645 0.00121 0.01261 0.03259 0.04559 1.94205 D1 -2.04810 0.00025 -0.01259 -0.00246 -0.01490 -2.06299 D2 1.09512 0.00030 -0.00332 0.01416 0.01101 1.10612 D3 0.07048 0.00021 -0.00594 0.00433 -0.00178 0.06871 D4 -3.06949 0.00027 0.00333 0.02096 0.02413 -3.04536 D5 2.12489 0.00012 -0.01156 -0.00533 -0.01719 2.10770 D6 -1.01508 0.00018 -0.00229 0.01129 0.00872 -1.00637 D7 -0.17359 -0.00137 -0.03213 -0.08831 -0.12049 -0.29408 D8 1.99131 -0.00105 -0.02973 -0.08491 -0.11488 1.87643 D9 -2.29820 -0.00146 -0.02904 -0.08563 -0.11468 -2.41288 D10 0.01660 0.00012 0.03267 0.05073 0.08320 0.09979 D11 3.11487 0.00067 0.00417 0.03625 0.04047 -3.12785 D12 -3.12668 0.00006 0.02307 0.03351 0.05634 -3.07033 D13 -0.02840 0.00061 -0.00543 0.01902 0.01361 -0.01479 D14 0.01172 -0.00029 0.00082 -0.01755 -0.01680 -0.00508 D15 -3.12293 -0.00050 -0.00204 -0.02426 -0.02638 3.13388 D16 -3.12834 -0.00024 0.00952 -0.00191 0.00764 -3.12071 D17 0.02019 -0.00045 0.00665 -0.00862 -0.00194 0.01825 D18 -2.14759 0.00030 -0.01109 -0.01356 -0.02446 -2.17206 D19 -0.00871 0.00045 -0.02131 -0.02515 -0.04647 -0.05517 D20 2.13983 -0.00024 -0.01564 -0.02603 -0.04178 2.09805 D21 1.03633 -0.00025 0.01670 0.00051 0.01744 1.05376 D22 -3.10797 -0.00010 0.00649 -0.01109 -0.00457 -3.11254 D23 -0.95943 -0.00078 0.01215 -0.01196 0.00012 -0.95931 D24 0.02164 -0.00044 0.00371 -0.01573 -0.01205 0.00959 D25 -3.11897 -0.00033 0.00069 -0.01252 -0.01186 -3.13083 D26 3.12322 0.00007 -0.02258 -0.02899 -0.05155 3.07168 D27 -0.01740 0.00018 -0.02560 -0.02578 -0.05135 -0.06875 D28 -0.06514 -0.00120 -0.00956 -0.03910 -0.04844 -0.11359 D29 1.93559 0.00002 0.00488 -0.00483 -0.00009 1.93550 D30 2.10269 -0.00089 -0.01259 -0.03955 -0.05192 2.05077 D31 -2.17977 0.00033 0.00186 -0.00529 -0.00356 -2.18333 D32 -2.22405 -0.00091 -0.01149 -0.03744 -0.04865 -2.27270 D33 -0.22332 0.00031 0.00296 -0.00317 -0.00030 -0.22362 D34 -0.00425 0.00009 -0.00587 -0.00570 -0.01158 -0.01583 D35 -3.14018 -0.00002 0.00004 -0.00504 -0.00499 3.13801 D36 -3.13890 -0.00012 -0.00872 -0.01242 -0.02117 3.12312 D37 0.00836 -0.00023 -0.00281 -0.01176 -0.01458 -0.00622 D38 -0.00582 0.00010 -0.00298 0.00152 -0.00145 -0.00727 D39 3.13819 0.00018 -0.00092 0.00701 0.00610 -3.13889 D40 3.13480 -0.00001 0.00004 -0.00169 -0.00165 3.13315 D41 -0.00438 0.00007 0.00211 0.00380 0.00591 0.00153 D42 -0.00296 0.00008 0.00401 0.00919 0.01320 0.01025 D43 3.13299 0.00019 -0.00189 0.00854 0.00664 3.13963 D44 3.13623 0.00000 0.00194 0.00372 0.00567 -3.14128 D45 -0.01101 0.00011 -0.00395 0.00306 -0.00089 -0.01190 D46 0.16192 0.00173 0.03641 0.09784 0.13375 0.29567 D47 -1.79407 0.00180 0.02799 0.08590 0.11388 -1.68019 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.153421 0.001800 NO RMS Displacement 0.034151 0.001200 NO Predicted change in Energy=-6.473194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441322 1.659826 -0.291476 2 6 0 0.705931 0.695297 -0.256030 3 6 0 0.584850 -0.695224 -0.353468 4 6 0 -0.687526 -1.405638 -0.627274 5 1 0 2.070735 2.353895 0.017388 6 1 0 -0.345187 2.346124 -1.170355 7 6 0 1.981645 1.271606 -0.077872 8 6 0 1.752227 -1.489505 -0.288554 9 1 0 -0.897073 -2.156634 0.170110 10 6 0 3.004614 -0.912255 -0.119400 11 6 0 3.123481 0.481788 -0.019014 12 1 0 1.664472 -2.569533 -0.373898 13 1 0 3.894984 -1.538175 -0.073851 14 1 0 4.103036 0.938355 0.115476 15 8 0 -1.762286 1.138254 -0.348483 16 16 0 -2.222442 -0.410959 -0.766858 17 1 0 -0.474605 2.260629 0.641673 18 1 0 -0.572491 -1.992074 -1.564754 19 8 0 -2.604351 -0.488440 -2.175305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499254 0.000000 3 C 2.569656 1.399180 0.000000 4 C 3.093614 2.548229 1.482767 0.000000 5 H 2.624416 2.165270 3.412113 4.707195 0.000000 6 H 1.119230 2.160109 3.283607 3.806291 2.692114 7 C 2.463150 1.411141 2.428047 3.820203 1.090119 8 C 3.837962 2.422633 1.413459 2.464581 3.868691 9 H 3.871194 3.299202 2.146148 1.115226 5.401489 10 C 4.303450 2.808351 2.440727 3.759423 3.399790 11 C 3.764283 2.438506 2.818131 4.296060 2.148112 12 H 4.725318 3.404674 2.163107 2.636426 4.955632 13 H 5.392413 3.897646 3.427206 4.617710 4.299350 14 H 4.619234 3.425992 3.907189 5.384744 2.478633 15 O 1.421349 2.509354 2.978374 2.775648 4.037784 16 S 2.772458 3.171769 2.851769 1.834350 5.166317 17 H 1.110332 2.156340 3.293906 3.885495 2.622439 18 H 3.869730 3.251013 2.118601 1.111759 5.327032 19 O 3.583651 4.005349 3.678703 2.629044 5.894337 6 7 8 9 10 6 H 0.000000 7 C 2.786082 0.000000 8 C 4.459683 2.778624 0.000000 9 H 4.730355 4.483453 2.770240 0.000000 10 C 4.789855 2.411937 1.389353 4.105541 0.000000 11 C 4.102803 1.389629 2.416399 4.812681 1.402698 12 H 5.369986 3.865563 1.086943 2.651027 2.146467 13 H 5.853986 3.399375 2.154036 4.837957 1.089316 14 H 4.839614 2.156094 3.403534 5.880735 2.164822 15 O 2.035337 3.756066 4.388680 3.445841 5.194266 16 S 3.359822 4.580401 4.146087 2.383673 5.290805 17 H 1.818654 2.743916 4.459552 4.462406 4.769842 18 H 4.362015 4.402958 2.699182 1.772622 4.006338 19 O 3.761449 5.341193 4.851983 3.346438 5.988894 11 12 13 14 15 11 C 0.000000 12 H 3.400766 0.000000 13 H 2.162978 2.475664 0.000000 14 H 1.089068 4.300158 2.492454 0.000000 15 O 4.940670 5.048861 6.264455 5.887039 0.000000 16 S 5.471303 4.463402 6.258896 6.527698 1.669383 17 H 4.067801 5.379358 5.834055 4.793756 1.974400 18 H 4.708451 2.599154 4.731507 5.768115 3.562847 19 O 6.196692 5.079258 6.910819 7.229970 2.586983 16 17 18 19 16 S 0.000000 17 H 3.489452 0.000000 18 H 2.420517 4.792012 0.000000 19 O 1.461362 4.475328 2.600412 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 0.336236 1.743528 -0.054396 2 6 0 -0.773275 0.736179 -0.009726 3 6 0 -0.605465 -0.645210 -0.155703 4 6 0 0.710721 -1.320776 -0.255012 5 1 0 -2.199831 2.343305 0.255748 6 1 0 0.407979 2.286359 0.921751 7 6 0 -2.070276 1.264984 0.161948 8 6 0 -1.744306 -1.481113 -0.109073 9 1 0 0.768036 -1.933623 -1.184992 10 6 0 -3.016654 -0.951490 0.066807 11 6 0 -3.182976 0.433928 0.210036 12 1 0 -1.618138 -2.555805 -0.211850 13 1 0 -3.884021 -1.609493 0.103079 14 1 0 -4.178700 0.853504 0.346273 15 8 0 1.651507 1.289062 -0.343804 16 16 0 2.220289 -0.278774 -0.271574 17 1 0 0.164700 2.476608 -0.870488 18 1 0 0.802848 -2.044582 0.583812 19 8 0 2.884552 -0.543570 1.002874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2729874 0.6835670 0.5556461 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 339.3511342371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001548 0.000235 0.000964 Ang= 0.21 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) = -0.713887033222E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682527 0.002110604 -0.007475362 2 6 -0.000729319 -0.001290422 0.003685469 3 6 0.001362235 0.002521434 -0.005902656 4 6 -0.004782188 -0.000959618 0.005092682 5 1 0.000238035 0.000192798 -0.000541971 6 1 -0.000990369 -0.002220016 0.001987271 7 6 -0.000549079 0.000559183 0.000097084 8 6 -0.000302041 0.000021647 0.001700270 9 1 0.001520257 0.001539431 -0.001792986 10 6 0.001119247 0.000242607 -0.000393172 11 6 0.000302410 -0.000554311 0.001277989 12 1 0.000188031 -0.001359039 -0.000078348 13 1 -0.000084186 0.000052232 0.000137901 14 1 -0.000314372 -0.000166672 -0.000410081 15 8 0.000563659 -0.005074315 0.004659883 16 16 0.001779850 0.002547336 -0.002563893 17 1 0.000287930 0.002010153 0.001241863 18 1 -0.001309208 -0.000457098 -0.001241896 19 8 0.002381634 0.000284065 0.000519952 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475362 RMS 0.002200421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003595093 RMS 0.000950655 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -9.30D-04 DEPred=-6.47D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.4000D+00 9.9354D-01 Trust test= 1.44D+00 RLast= 3.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00373 0.01198 0.01486 0.01862 0.01954 Eigenvalues --- 0.02101 0.02114 0.02132 0.02161 0.02567 Eigenvalues --- 0.02786 0.05087 0.06430 0.07522 0.07893 Eigenvalues --- 0.08871 0.11581 0.12629 0.13114 0.13958 Eigenvalues --- 0.15999 0.16007 0.16028 0.16077 0.19968 Eigenvalues --- 0.22037 0.22559 0.23172 0.23870 0.24759 Eigenvalues --- 0.24998 0.32405 0.32678 0.32905 0.34376 Eigenvalues --- 0.34838 0.34954 0.35002 0.35472 0.36000 Eigenvalues --- 0.37381 0.40609 0.42481 0.44402 0.44972 Eigenvalues --- 0.45734 0.51894 0.56179 0.58645 0.67982 Eigenvalues --- 0.68642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.43128487D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94190 -0.94190 Iteration 1 RMS(Cart)= 0.05648450 RMS(Int)= 0.01143826 Iteration 2 RMS(Cart)= 0.00925688 RMS(Int)= 0.00210759 Iteration 3 RMS(Cart)= 0.00015855 RMS(Int)= 0.00210267 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00210267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83318 0.00057 0.00057 0.00098 0.00138 2.83456 R2 2.11504 -0.00301 0.00278 -0.00367 -0.00089 2.11415 R3 2.68596 -0.00108 0.00384 0.00148 0.00395 2.68992 R4 2.09822 0.00212 -0.00059 0.00533 0.00474 2.10296 R5 2.64407 -0.00015 -0.00080 0.00837 0.00820 2.65227 R6 2.66667 0.00014 -0.00091 0.00015 -0.00108 2.66559 R7 2.80202 0.00132 -0.00514 0.00394 0.00023 2.80225 R8 2.67105 0.00113 -0.00623 0.01409 0.00772 2.67877 R9 2.10747 -0.00260 0.00527 -0.00222 0.00305 2.11052 R10 3.46642 -0.00340 0.02747 0.01284 0.04063 3.50705 R11 2.10092 0.00115 -0.00798 0.00104 -0.00694 2.09398 R12 2.06003 0.00016 0.00005 0.00036 0.00040 2.06043 R13 2.62602 0.00071 -0.00169 0.00327 0.00172 2.62774 R14 2.62550 0.00065 -0.00256 0.00293 0.00070 2.62619 R15 2.05402 0.00134 -0.00260 0.00213 -0.00047 2.05355 R16 2.65072 -0.00010 -0.00120 0.00282 0.00209 2.65281 R17 2.05851 -0.00009 0.00034 0.00077 0.00111 2.05962 R18 2.05804 -0.00040 0.00008 0.00000 0.00008 2.05812 R19 3.15468 -0.00360 -0.01043 -0.01552 -0.02721 3.12746 R20 2.76157 -0.00114 -0.00041 0.00685 0.00644 2.76801 A1 1.92551 0.00102 -0.00198 0.00992 0.00968 1.93519 A2 2.06695 -0.00108 -0.00312 -0.01120 -0.02262 2.04433 A3 1.92963 0.00002 0.00424 -0.00758 -0.00156 1.92807 A4 1.84767 -0.00016 0.01199 0.01727 0.03157 1.87923 A5 1.90786 -0.00034 0.00054 -0.00305 -0.00290 1.90497 A6 1.77666 0.00049 -0.01178 -0.00574 -0.01484 1.76181 A7 2.17912 0.00008 -0.00296 -0.00252 -0.00984 2.16928 A8 2.01753 0.00002 0.00112 0.00039 0.00447 2.02200 A9 2.08621 -0.00009 0.00154 0.00202 0.00431 2.09053 A10 2.16913 -0.00034 -0.00017 -0.00304 -0.00612 2.16301 A11 2.07578 0.00032 -0.00246 -0.00449 -0.00742 2.06836 A12 2.03528 0.00008 0.00052 0.00634 0.00827 2.04354 A13 1.93033 -0.00008 0.01263 0.00896 0.02203 1.95236 A14 2.06268 -0.00078 -0.00317 -0.00567 -0.01285 2.04983 A15 1.89615 0.00086 -0.00215 -0.00299 -0.00365 1.89250 A16 1.83624 0.00108 -0.02129 -0.00019 -0.02004 1.81619 A17 1.84123 -0.00012 0.00890 0.00550 0.01395 1.85517 A18 1.88435 -0.00093 0.00636 -0.00443 0.00305 1.88740 A19 2.08332 0.00023 -0.00083 -0.00091 -0.00138 2.08195 A20 2.11303 -0.00011 0.00007 0.00091 0.00020 2.11323 A21 2.08683 -0.00012 0.00078 0.00001 0.00116 2.08798 A22 2.11367 -0.00031 0.00251 0.00030 0.00243 2.11609 A23 2.08068 0.00046 -0.00441 0.00031 -0.00391 2.07678 A24 2.08883 -0.00015 0.00190 -0.00061 0.00148 2.09031 A25 2.09211 -0.00023 0.00091 0.00006 0.00120 2.09331 A26 2.09803 0.00012 -0.00027 -0.00001 -0.00043 2.09760 A27 2.09301 0.00010 -0.00068 -0.00006 -0.00087 2.09213 A28 2.08541 0.00042 -0.00243 0.00137 -0.00101 2.08440 A29 2.10135 -0.00018 0.00159 -0.00065 0.00091 2.10227 A30 2.09636 -0.00023 0.00079 -0.00065 0.00011 2.09647 A31 2.22279 0.00062 -0.00570 -0.00592 -0.02468 2.19810 A32 1.82709 0.00126 -0.01040 -0.00862 -0.02847 1.79863 A33 1.83720 -0.00178 0.00433 -0.00339 0.00241 1.83961 A34 1.94205 -0.00002 0.04295 0.02381 0.06850 2.01055 D1 -2.06299 0.00089 -0.01403 0.01403 0.00086 -2.06214 D2 1.10612 0.00048 0.01037 0.01899 0.03010 1.13622 D3 0.06871 0.00072 -0.00167 0.03775 0.03498 0.10368 D4 -3.04536 0.00031 0.02273 0.04270 0.06422 -2.98114 D5 2.10770 0.00063 -0.01619 0.01628 -0.00089 2.10681 D6 -1.00637 0.00022 0.00821 0.02124 0.02835 -0.97801 D7 -0.29408 -0.00116 -0.11349 -0.14295 -0.25514 -0.54922 D8 1.87643 -0.00070 -0.10821 -0.12297 -0.23177 1.64466 D9 -2.41288 -0.00093 -0.10801 -0.12248 -0.22996 -2.64284 D10 0.09979 -0.00069 0.07836 0.04013 0.11735 0.21714 D11 -3.12785 0.00018 0.03811 0.02342 0.06127 -3.06658 D12 -3.07033 -0.00026 0.05307 0.03497 0.08702 -2.98331 D13 -0.01479 0.00061 0.01282 0.01826 0.03094 0.01616 D14 -0.00508 -0.00019 -0.01582 -0.02245 -0.03850 -0.04357 D15 3.13388 -0.00017 -0.02485 -0.01803 -0.04308 3.09080 D16 -3.12071 -0.00058 0.00719 -0.01770 -0.01042 -3.13113 D17 0.01825 -0.00056 -0.00183 -0.01328 -0.01501 0.00324 D18 -2.17206 -0.00014 -0.02304 -0.02466 -0.04678 -2.21884 D19 -0.05517 0.00067 -0.04377 -0.02158 -0.06538 -0.12055 D20 2.09805 -0.00045 -0.03935 -0.03449 -0.07392 2.02413 D21 1.05376 -0.00101 0.01642 -0.00782 0.00926 1.06302 D22 -3.11254 -0.00020 -0.00430 -0.00475 -0.00934 -3.12188 D23 -0.95931 -0.00131 0.00012 -0.01765 -0.01789 -0.97720 D24 0.00959 -0.00039 -0.01135 -0.01071 -0.02203 -0.01244 D25 -3.13083 -0.00035 -0.01117 -0.01256 -0.02371 3.12864 D26 3.07168 0.00040 -0.04855 -0.02656 -0.07491 2.99677 D27 -0.06875 0.00043 -0.04837 -0.02841 -0.07659 -0.14534 D28 -0.11359 -0.00081 -0.04563 -0.05526 -0.09931 -0.21290 D29 1.93550 -0.00105 -0.00008 -0.03378 -0.03407 1.90143 D30 2.05077 -0.00055 -0.04890 -0.04742 -0.09530 1.95547 D31 -2.18333 -0.00079 -0.00336 -0.02594 -0.03005 -2.21338 D32 -2.27270 -0.00059 -0.04583 -0.04316 -0.08748 -2.36019 D33 -0.22362 -0.00083 -0.00028 -0.02168 -0.02224 -0.24586 D34 -0.01583 0.00026 -0.01091 0.00021 -0.01080 -0.02663 D35 3.13801 -0.00004 -0.00470 -0.00695 -0.01168 3.12633 D36 3.12312 0.00028 -0.01994 0.00464 -0.01540 3.10772 D37 -0.00622 -0.00002 -0.01374 -0.00252 -0.01629 -0.02251 D38 -0.00727 0.00010 -0.00137 -0.00234 -0.00357 -0.01084 D39 -3.13889 0.00006 0.00575 -0.00135 0.00444 -3.13445 D40 3.13315 0.00006 -0.00155 -0.00047 -0.00188 3.13128 D41 0.00153 0.00002 0.00556 0.00051 0.00614 0.00766 D42 0.01025 -0.00003 0.01244 0.00757 0.02000 0.03025 D43 3.13963 0.00027 0.00625 0.01471 0.02089 -3.12267 D44 -3.14128 0.00001 0.00534 0.00659 0.01202 -3.12926 D45 -0.01190 0.00031 -0.00084 0.01373 0.01291 0.00100 D46 0.29567 0.00137 0.12598 0.14215 0.26581 0.56148 D47 -1.68019 0.00278 0.10726 0.13996 0.24800 -1.43219 Item Value Threshold Converged? Maximum Force 0.003595 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.302760 0.001800 NO RMS Displacement 0.063972 0.001200 NO Predicted change in Energy=-8.565645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455528 1.640118 -0.257039 2 6 0 0.703452 0.687914 -0.262133 3 6 0 0.579106 -0.708716 -0.324062 4 6 0 -0.682541 -1.413471 -0.656517 5 1 0 2.066667 2.357673 -0.070324 6 1 0 -0.423385 2.312105 -1.150922 7 6 0 1.980207 1.272281 -0.127543 8 6 0 1.753102 -1.497396 -0.228411 9 1 0 -0.946373 -2.179060 0.112634 10 6 0 3.005828 -0.911568 -0.091259 11 6 0 3.125522 0.486739 -0.058412 12 1 0 1.664646 -2.579924 -0.263193 13 1 0 3.897845 -1.534408 -0.025924 14 1 0 4.107471 0.949237 0.031220 15 8 0 -1.759993 1.074584 -0.188269 16 16 0 -2.219839 -0.386099 -0.815895 17 1 0 -0.445316 2.260671 0.666659 18 1 0 -0.536037 -1.964814 -1.606469 19 8 0 -2.536144 -0.378525 -2.246084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499985 0.000000 3 C 2.567485 1.403521 0.000000 4 C 3.087964 2.548006 1.482889 0.000000 5 H 2.628919 2.164080 3.417596 4.703541 0.000000 6 H 1.118761 2.167419 3.288471 3.767163 2.714797 7 C 2.466755 1.410568 2.434348 3.818810 1.090333 8 C 3.837038 2.424558 1.417545 2.474404 3.871030 9 H 3.868295 3.328951 2.163262 1.116838 5.449205 10 C 4.303437 2.808642 2.446288 3.765035 3.401529 11 C 3.767447 2.438933 2.825583 4.297659 2.149816 12 H 4.722704 3.406267 2.164145 2.650397 4.957689 13 H 5.392855 3.898545 3.432883 4.625172 4.301568 14 H 4.623999 3.426615 3.914638 5.385127 2.481710 15 O 1.423442 2.494701 2.944483 2.751468 4.037766 16 S 2.744206 3.163192 2.860082 1.855850 5.143762 17 H 1.112838 2.157751 3.293665 3.912339 2.619658 18 H 3.850062 3.221884 2.113266 1.108085 5.274249 19 O 3.515704 3.945673 3.675320 2.652109 5.779842 6 7 8 9 10 6 H 0.000000 7 C 2.811724 0.000000 8 C 4.483349 2.780802 0.000000 9 H 4.694747 4.531480 2.805021 0.000000 10 C 4.824360 2.412967 1.389721 4.155478 0.000000 11 C 4.137666 1.390540 2.418518 4.869915 1.403805 12 H 5.392576 3.867487 1.086693 2.668213 2.147496 13 H 5.893582 3.400759 2.154598 4.888887 1.089906 14 H 4.876835 2.157502 3.405359 5.944258 2.165921 15 O 2.060262 3.745914 4.354139 3.367302 5.164035 16 S 3.258802 4.567761 4.167058 2.387172 5.301773 17 H 1.818441 2.736939 4.444914 4.502135 4.748467 18 H 4.302586 4.358611 2.712505 1.780335 3.993744 19 O 3.592021 5.254598 4.870370 3.366430 5.969996 11 12 13 14 15 11 C 0.000000 12 H 3.403015 0.000000 13 H 2.163926 2.477211 0.000000 14 H 1.089111 4.302214 2.493131 0.000000 15 O 4.922467 5.008911 6.232522 5.872906 0.000000 16 S 5.468867 4.495283 6.274450 6.521930 1.654982 17 H 4.052585 5.361709 5.809075 4.780326 1.966236 18 H 4.670504 2.650615 4.726805 5.721528 3.570335 19 O 6.130991 5.140491 6.903723 7.147495 2.636007 16 17 18 19 16 S 0.000000 17 H 3.514582 0.000000 18 H 2.439782 4.798965 0.000000 19 O 1.464769 4.452076 2.631700 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 0.365209 1.722059 -0.088434 2 6 0 -0.757090 0.730761 -0.000541 3 6 0 -0.607457 -0.651896 -0.189590 4 6 0 0.703284 -1.343717 -0.237569 5 1 0 -2.148466 2.348923 0.358434 6 1 0 0.511957 2.245908 0.889151 7 6 0 -2.040247 1.272541 0.222364 8 6 0 -1.767123 -1.466891 -0.169782 9 1 0 0.810065 -1.969090 -1.156718 10 6 0 -3.027321 -0.922223 0.046001 11 6 0 -3.166388 0.457803 0.262466 12 1 0 -1.661636 -2.536894 -0.327473 13 1 0 -3.906671 -1.565885 0.064366 14 1 0 -4.150522 0.885235 0.449401 15 8 0 1.633070 1.231480 -0.510392 16 16 0 2.228956 -0.287088 -0.231402 17 1 0 0.156822 2.476753 -0.879270 18 1 0 0.763072 -2.040999 0.621544 19 8 0 2.835038 -0.486625 1.087081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2600048 0.6836079 0.5615650 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 339.4582669350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006273 0.000631 0.002978 Ang= 0.80 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) = -0.725457876892E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228586 0.003748111 -0.005976805 2 6 -0.001260153 -0.003979071 0.005365235 3 6 0.005683764 0.003893062 -0.008352890 4 6 -0.009871055 0.002106887 0.006489280 5 1 0.000367222 -0.000025193 -0.000689504 6 1 -0.001632821 -0.003301251 0.002442220 7 6 -0.000462574 -0.000131987 0.000648879 8 6 -0.004013957 0.001796964 0.001910076 9 1 0.003373358 0.002625609 -0.002837270 10 6 0.000631033 0.001123222 -0.000704365 11 6 -0.000599849 -0.001313665 0.000959606 12 1 0.000219790 -0.001309041 -0.000322803 13 1 -0.000414968 0.000243461 0.000262241 14 1 -0.000533151 -0.000246642 -0.000143885 15 8 0.002054971 -0.001968373 0.001268630 16 16 0.002639001 -0.006222351 -0.003456756 17 1 0.000732482 0.001887161 0.000275004 18 1 -0.001639770 -0.001034876 -0.001659721 19 8 0.004955264 0.002107972 0.004522827 ------------------------------------------------------------------- Cartesian Forces: Max 0.009871055 RMS 0.003141484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009181347 RMS 0.001641464 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.16D-03 DEPred=-8.57D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 2.4000D+00 1.9184D+00 Trust test= 1.35D+00 RLast= 6.39D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.01194 0.01487 0.01871 0.01968 Eigenvalues --- 0.02107 0.02115 0.02136 0.02163 0.02544 Eigenvalues --- 0.02707 0.05041 0.06561 0.07558 0.07907 Eigenvalues --- 0.09220 0.11477 0.12492 0.13003 0.13761 Eigenvalues --- 0.15998 0.16006 0.16027 0.16079 0.19468 Eigenvalues --- 0.22013 0.22284 0.22563 0.23694 0.24733 Eigenvalues --- 0.24809 0.32500 0.32684 0.33003 0.34211 Eigenvalues --- 0.34840 0.34953 0.34996 0.35314 0.35727 Eigenvalues --- 0.37266 0.40461 0.42471 0.44344 0.44974 Eigenvalues --- 0.45738 0.50439 0.56865 0.61681 0.67832 Eigenvalues --- 0.69338 RFO step: Lambda=-1.05993220D-03 EMin= 3.32979719D-03 Quartic linear search produced a step of 0.09538. Iteration 1 RMS(Cart)= 0.02173279 RMS(Int)= 0.00072787 Iteration 2 RMS(Cart)= 0.00066979 RMS(Int)= 0.00038932 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00038932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83456 0.00011 0.00013 0.00191 0.00197 2.83653 R2 2.11415 -0.00398 -0.00008 -0.00646 -0.00655 2.10760 R3 2.68992 -0.00123 0.00038 0.00086 0.00093 2.69084 R4 2.10296 0.00129 0.00045 0.00318 0.00363 2.10659 R5 2.65227 -0.00288 0.00078 -0.00140 -0.00048 2.65179 R6 2.66559 -0.00069 -0.00010 -0.00100 -0.00117 2.66442 R7 2.80225 0.00029 0.00002 0.00141 0.00176 2.80402 R8 2.67877 -0.00341 0.00074 -0.00355 -0.00283 2.67594 R9 2.11052 -0.00455 0.00029 -0.00619 -0.00590 2.10462 R10 3.50705 -0.00918 0.00388 0.00006 0.00404 3.51109 R11 2.09398 0.00172 -0.00066 0.00235 0.00168 2.09566 R12 2.06043 -0.00003 0.00004 -0.00013 -0.00009 2.06034 R13 2.62774 -0.00052 0.00016 0.00070 0.00089 2.62862 R14 2.62619 -0.00034 0.00007 0.00025 0.00038 2.62658 R15 2.05355 0.00130 -0.00005 0.00143 0.00139 2.05494 R16 2.65281 -0.00161 0.00020 -0.00180 -0.00151 2.65130 R17 2.05962 -0.00046 0.00011 -0.00047 -0.00036 2.05926 R18 2.05812 -0.00060 0.00001 -0.00065 -0.00064 2.05748 R19 3.12746 -0.00074 -0.00260 -0.00501 -0.00787 3.11959 R20 2.76801 -0.00548 0.00061 -0.00060 0.00001 2.76803 A1 1.93519 0.00114 0.00092 0.00559 0.00680 1.94200 A2 2.04433 -0.00210 -0.00216 -0.01184 -0.01551 2.02882 A3 1.92807 0.00060 -0.00015 0.00134 0.00159 1.92965 A4 1.87923 -0.00029 0.00301 0.00255 0.00599 1.88523 A5 1.90497 -0.00032 -0.00028 -0.00152 -0.00190 1.90307 A6 1.76181 0.00097 -0.00142 0.00393 0.00303 1.76484 A7 2.16928 0.00039 -0.00094 -0.00092 -0.00257 2.16671 A8 2.02200 0.00009 0.00043 0.00208 0.00306 2.02507 A9 2.09053 -0.00044 0.00041 -0.00092 -0.00039 2.09013 A10 2.16301 0.00056 -0.00058 0.00112 0.00021 2.16321 A11 2.06836 0.00150 -0.00071 0.00182 0.00097 2.06933 A12 2.04354 -0.00193 0.00079 -0.00038 0.00066 2.04420 A13 1.95236 -0.00098 0.00210 -0.00021 0.00194 1.95430 A14 2.04983 -0.00030 -0.00123 -0.00382 -0.00562 2.04421 A15 1.89250 0.00087 -0.00035 0.00041 0.00027 1.89277 A16 1.81619 0.00181 -0.00191 0.00925 0.00752 1.82372 A17 1.85517 -0.00027 0.00133 0.00031 0.00158 1.85676 A18 1.88740 -0.00117 0.00029 -0.00562 -0.00517 1.88223 A19 2.08195 0.00059 -0.00013 0.00084 0.00078 2.08273 A20 2.11323 -0.00054 0.00002 -0.00059 -0.00073 2.11250 A21 2.08798 -0.00005 0.00011 -0.00027 -0.00008 2.08790 A22 2.11609 -0.00039 0.00023 -0.00055 -0.00039 2.11571 A23 2.07678 0.00050 -0.00037 0.00079 0.00045 2.07722 A24 2.09031 -0.00011 0.00014 -0.00024 -0.00006 2.09025 A25 2.09331 -0.00035 0.00011 -0.00048 -0.00031 2.09300 A26 2.09760 0.00016 -0.00004 0.00045 0.00039 2.09799 A27 2.09213 0.00019 -0.00008 0.00005 -0.00006 2.09207 A28 2.08440 0.00022 -0.00010 0.00050 0.00041 2.08480 A29 2.10227 -0.00011 0.00009 0.00006 0.00015 2.10241 A30 2.09647 -0.00010 0.00001 -0.00057 -0.00057 2.09590 A31 2.19810 0.00029 -0.00235 -0.00806 -0.01293 2.18517 A32 1.79863 0.00137 -0.00272 -0.00755 -0.01196 1.78666 A33 1.83961 -0.00266 0.00023 -0.00484 -0.00424 1.83537 A34 2.01055 -0.00179 0.00653 0.00166 0.00845 2.01900 D1 -2.06214 0.00221 0.00008 0.03850 0.03877 -2.02336 D2 1.13622 0.00129 0.00287 0.03359 0.03661 1.17284 D3 0.10368 0.00111 0.00334 0.03737 0.04044 0.14412 D4 -2.98114 0.00019 0.00613 0.03246 0.03828 -2.94286 D5 2.10681 0.00145 -0.00008 0.03579 0.03554 2.14235 D6 -0.97801 0.00053 0.00270 0.03088 0.03337 -0.94464 D7 -0.54922 0.00012 -0.02434 -0.07178 -0.09572 -0.64495 D8 1.64466 -0.00019 -0.02211 -0.07101 -0.09320 1.55146 D9 -2.64284 -0.00022 -0.02193 -0.07007 -0.09181 -2.73465 D10 0.21714 -0.00146 0.01119 -0.00905 0.00190 0.21904 D11 -3.06658 -0.00041 0.00584 0.01283 0.01859 -3.04799 D12 -2.98331 -0.00049 0.00830 -0.00387 0.00424 -2.97907 D13 0.01616 0.00057 0.00295 0.01801 0.02093 0.03708 D14 -0.04357 0.00017 -0.00367 -0.00678 -0.01044 -0.05401 D15 3.09080 0.00029 -0.00411 -0.01077 -0.01485 3.07595 D16 -3.13113 -0.00073 -0.00099 -0.01145 -0.01242 3.13963 D17 0.00324 -0.00062 -0.00143 -0.01543 -0.01682 -0.01359 D18 -2.21884 -0.00068 -0.00446 -0.00151 -0.00583 -2.22467 D19 -0.12055 0.00074 -0.00624 0.00800 0.00171 -0.11884 D20 2.02413 -0.00033 -0.00705 -0.00201 -0.00906 2.01507 D21 1.06302 -0.00198 0.00088 -0.02327 -0.02232 1.04070 D22 -3.12188 -0.00056 -0.00089 -0.01376 -0.01478 -3.13666 D23 -0.97720 -0.00162 -0.00171 -0.02377 -0.02555 -1.00275 D24 -0.01244 -0.00031 -0.00210 -0.01030 -0.01238 -0.02482 D25 3.12864 -0.00031 -0.00226 -0.00669 -0.00895 3.11969 D26 2.99677 0.00085 -0.00714 0.01019 0.00313 2.99990 D27 -0.14534 0.00086 -0.00731 0.01380 0.00656 -0.13878 D28 -0.21290 0.00001 -0.00947 -0.02955 -0.03869 -0.25159 D29 1.90143 -0.00253 -0.00325 -0.03329 -0.03648 1.86494 D30 1.95547 -0.00002 -0.00909 -0.02494 -0.03386 1.92161 D31 -2.21338 -0.00256 -0.00287 -0.02868 -0.03166 -2.24504 D32 -2.36019 0.00003 -0.00834 -0.02263 -0.03075 -2.39094 D33 -0.24586 -0.00251 -0.00212 -0.02637 -0.02855 -0.27441 D34 -0.02663 0.00040 -0.00103 0.00443 0.00339 -0.02324 D35 3.12633 0.00010 -0.00111 0.00550 0.00437 3.13070 D36 3.10772 0.00051 -0.00147 0.00043 -0.00102 3.10669 D37 -0.02251 0.00022 -0.00155 0.00150 -0.00004 -0.02255 D38 -0.01084 0.00008 -0.00034 -0.00055 -0.00087 -0.01171 D39 -3.13445 -0.00008 0.00042 -0.00228 -0.00186 -3.13631 D40 3.13128 0.00008 -0.00018 -0.00419 -0.00432 3.12695 D41 0.00766 -0.00008 0.00059 -0.00592 -0.00532 0.00235 D42 0.03025 -0.00013 0.00191 0.00355 0.00544 0.03569 D43 -3.12267 0.00017 0.00199 0.00249 0.00447 -3.11820 D44 -3.12926 0.00003 0.00115 0.00528 0.00643 -3.12283 D45 0.00100 0.00033 0.00123 0.00422 0.00546 0.00646 D46 0.56148 0.00018 0.02535 0.06516 0.09015 0.65164 D47 -1.43219 0.00335 0.02365 0.07487 0.09879 -1.33340 Item Value Threshold Converged? Maximum Force 0.009181 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.112937 0.001800 NO RMS Displacement 0.021901 0.001200 NO Predicted change in Energy=-5.833248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461285 1.634539 -0.253756 2 6 0 0.702500 0.686638 -0.266939 3 6 0 0.580225 -0.709770 -0.332179 4 6 0 -0.681917 -1.416385 -0.662966 5 1 0 2.065952 2.357866 -0.091572 6 1 0 -0.464853 2.283399 -1.160868 7 6 0 1.978814 1.272140 -0.139782 8 6 0 1.751482 -1.497886 -0.221659 9 1 0 -0.940044 -2.186920 0.098616 10 6 0 3.003824 -0.911515 -0.081307 11 6 0 3.123831 0.486208 -0.061354 12 1 0 1.662891 -2.581313 -0.250544 13 1 0 3.894872 -1.533857 -0.002581 14 1 0 4.105647 0.948527 0.026524 15 8 0 -1.751645 1.045585 -0.128506 16 16 0 -2.217239 -0.381251 -0.815931 17 1 0 -0.430400 2.279789 0.654751 18 1 0 -0.540395 -1.957899 -1.620338 19 8 0 -2.503569 -0.330555 -2.251554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501029 0.000000 3 C 2.566453 1.403269 0.000000 4 C 3.086141 2.548756 1.483822 0.000000 5 H 2.633711 2.163968 3.416968 4.703429 0.000000 6 H 1.115295 2.170592 3.276885 3.739442 2.748438 7 C 2.469495 1.409949 2.433317 3.818557 1.090284 8 C 3.835291 2.423749 1.416045 2.474435 3.870742 9 H 3.867418 3.330002 2.163047 1.113715 5.452271 10 C 4.303384 2.807960 2.444886 3.765357 3.401259 11 C 3.769448 2.438294 2.823763 4.297152 2.150145 12 H 4.720756 3.406188 2.163677 2.650524 4.958147 13 H 5.392396 3.897656 3.431419 4.625680 4.300974 14 H 4.626667 3.425801 3.912444 5.384142 2.482044 15 O 1.423932 2.484117 2.925812 2.737017 4.037015 16 S 2.731817 3.157001 2.857928 1.857987 5.135483 17 H 1.114759 2.161274 3.306487 3.932091 2.606696 18 H 3.844400 3.220256 2.114939 1.108976 5.268396 19 O 3.467523 3.905414 3.652067 2.649727 5.724828 6 7 8 9 10 6 H 0.000000 7 C 2.834920 0.000000 8 C 4.482452 2.780545 0.000000 9 H 4.668603 4.532290 2.796722 0.000000 10 C 4.837835 2.412968 1.389925 4.148870 0.000000 11 C 4.161427 1.391008 2.417782 4.866855 1.403007 12 H 5.387152 3.867967 1.087426 2.655697 2.148247 13 H 5.909338 3.400547 2.154858 4.879871 1.089713 14 H 4.907266 2.157731 3.404207 5.940978 2.164577 15 O 2.062472 3.737349 4.330107 3.340564 5.142660 16 S 3.207834 4.560454 4.165427 2.393338 5.299090 17 H 1.815950 2.729643 4.449667 4.529957 4.745534 18 H 4.266782 4.355641 2.724080 1.779599 4.003126 19 O 3.489801 5.207683 4.856809 3.378462 5.948014 11 12 13 14 15 11 C 0.000000 12 H 3.402913 0.000000 13 H 2.163012 2.477981 0.000000 14 H 1.088772 4.301580 2.491486 0.000000 15 O 4.907920 4.982804 6.209069 5.860148 0.000000 16 S 5.463415 4.496148 6.272794 6.515899 1.650815 17 H 4.045033 5.369519 5.803788 4.768926 1.970391 18 H 4.672327 2.668229 4.740099 5.722340 3.565615 19 O 6.093579 5.140948 6.888096 7.106858 2.639410 16 17 18 19 16 S 0.000000 17 H 3.526589 0.000000 18 H 2.438175 4.811042 0.000000 19 O 1.464776 4.422503 2.626926 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 0.380546 1.713859 -0.090350 2 6 0 -0.748667 0.729617 0.005759 3 6 0 -0.605489 -0.653924 -0.179921 4 6 0 0.702800 -1.352279 -0.228989 5 1 0 -2.131025 2.351852 0.380189 6 1 0 0.566285 2.213401 0.889366 7 6 0 -2.027983 1.276203 0.234996 8 6 0 -1.768659 -1.461517 -0.176182 9 1 0 0.803999 -1.984070 -1.140559 10 6 0 -3.027245 -0.911062 0.035598 11 6 0 -3.158879 0.466826 0.264781 12 1 0 -1.668194 -2.531833 -0.339970 13 1 0 -3.910873 -1.548759 0.039961 14 1 0 -4.141045 0.897507 0.452637 15 8 0 1.621617 1.203674 -0.566834 16 16 0 2.229173 -0.292898 -0.225745 17 1 0 0.158442 2.490761 -0.858321 18 1 0 0.765521 -2.041291 0.637703 19 8 0 2.804831 -0.454616 1.111429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2605602 0.6861714 0.5655071 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 339.7851672073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003362 0.000327 0.001079 Ang= 0.41 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) = -0.735302587865E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216318 0.002994439 -0.004219458 2 6 -0.001038461 -0.002580668 0.004593867 3 6 0.004218453 0.003027252 -0.006783434 4 6 -0.009454835 0.003129643 0.004594743 5 1 0.000325047 -0.000052282 -0.000640160 6 1 -0.001206502 -0.002575079 0.001445616 7 6 -0.000392163 -0.000074812 0.001103001 8 6 -0.003406835 0.000897348 0.001204007 9 1 0.002859498 0.002083995 -0.002020775 10 6 0.000714500 0.000796206 -0.000663019 11 6 -0.000575739 -0.000840353 0.000836910 12 1 0.000275358 -0.000967666 -0.000252826 13 1 -0.000356342 0.000136663 0.000188776 14 1 -0.000397192 -0.000083321 -0.000147184 15 8 0.001845483 0.000324754 0.001380467 16 16 0.002862352 -0.008694845 -0.003137803 17 1 0.000454583 0.001013298 -0.000550276 18 1 -0.001398954 -0.000950043 -0.001181565 19 8 0.004455430 0.002415471 0.004249114 ------------------------------------------------------------------- Cartesian Forces: Max 0.009454835 RMS 0.002793551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009341269 RMS 0.001484068 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.84D-04 DEPred=-5.83D-04 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 3.2264D+00 7.5804D-01 Trust test= 1.69D+00 RLast= 2.53D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.01058 0.01401 0.01584 0.01893 Eigenvalues --- 0.02100 0.02120 0.02138 0.02143 0.02229 Eigenvalues --- 0.02741 0.04720 0.06197 0.06874 0.07731 Eigenvalues --- 0.08212 0.11401 0.12310 0.12941 0.13815 Eigenvalues --- 0.15999 0.16007 0.16018 0.16043 0.18836 Eigenvalues --- 0.21966 0.22048 0.22541 0.23203 0.24148 Eigenvalues --- 0.24777 0.32165 0.32653 0.32720 0.34191 Eigenvalues --- 0.34836 0.34953 0.35009 0.35181 0.35817 Eigenvalues --- 0.37385 0.40419 0.42434 0.44069 0.44990 Eigenvalues --- 0.45240 0.45822 0.54544 0.59043 0.64936 Eigenvalues --- 0.67778 RFO step: Lambda=-2.04078053D-03 EMin= 2.64425404D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05458905 RMS(Int)= 0.00297086 Iteration 2 RMS(Cart)= 0.00292626 RMS(Int)= 0.00118273 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00118270 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83653 -0.00031 0.00395 0.00137 0.00456 2.84109 R2 2.10760 -0.00267 -0.01310 -0.00972 -0.02281 2.08479 R3 2.69084 -0.00088 0.00185 -0.00260 -0.00192 2.68892 R4 2.10659 0.00015 0.00726 0.00022 0.00748 2.11407 R5 2.65179 -0.00194 -0.00095 -0.00323 -0.00396 2.64783 R6 2.66442 -0.00058 -0.00234 -0.00082 -0.00342 2.66100 R7 2.80402 0.00016 0.00353 0.00336 0.00808 2.81210 R8 2.67594 -0.00251 -0.00567 -0.00480 -0.01036 2.66557 R9 2.10462 -0.00349 -0.01180 -0.01234 -0.02414 2.08047 R10 3.51109 -0.00934 0.00808 -0.03974 -0.03082 3.48027 R11 2.09566 0.00131 0.00337 0.01018 0.01355 2.10921 R12 2.06034 -0.00005 -0.00018 -0.00035 -0.00054 2.05980 R13 2.62862 -0.00046 0.00177 0.00044 0.00212 2.63074 R14 2.62658 -0.00002 0.00077 0.00192 0.00296 2.62953 R15 2.05494 0.00095 0.00277 0.00331 0.00608 2.06102 R16 2.65130 -0.00095 -0.00302 -0.00192 -0.00477 2.64653 R17 2.05926 -0.00036 -0.00073 -0.00123 -0.00196 2.05730 R18 2.05748 -0.00041 -0.00128 -0.00091 -0.00219 2.05529 R19 3.11959 0.00100 -0.01575 0.01158 -0.00482 3.11477 R20 2.76803 -0.00495 0.00003 -0.00188 -0.00185 2.76618 A1 1.94200 0.00068 0.01360 0.00477 0.01910 1.96110 A2 2.02882 -0.00167 -0.03103 0.00141 -0.03477 1.99405 A3 1.92965 0.00067 0.00318 -0.00162 0.00318 1.93284 A4 1.88523 -0.00002 0.01199 -0.01300 0.00058 1.88581 A5 1.90307 -0.00013 -0.00380 -0.00055 -0.00478 1.89829 A6 1.76484 0.00048 0.00606 0.00895 0.01683 1.78167 A7 2.16671 0.00021 -0.00514 0.00558 -0.00283 2.16387 A8 2.02507 0.00013 0.00613 -0.00031 0.00762 2.03268 A9 2.09013 -0.00030 -0.00078 -0.00352 -0.00358 2.08656 A10 2.16321 0.00062 0.00041 0.00644 0.00440 2.16761 A11 2.06933 0.00123 0.00194 0.00673 0.00754 2.07687 A12 2.04420 -0.00176 0.00131 -0.00650 -0.00579 2.03841 A13 1.95430 -0.00094 0.00388 -0.01831 -0.01460 1.93970 A14 2.04421 -0.00008 -0.01124 0.00420 -0.00794 2.03627 A15 1.89277 0.00063 0.00054 0.00279 0.00339 1.89616 A16 1.82372 0.00148 0.01504 0.03454 0.04987 1.87358 A17 1.85676 -0.00022 0.00317 -0.00974 -0.00639 1.85037 A18 1.88223 -0.00091 -0.01034 -0.01464 -0.02473 1.85750 A19 2.08273 0.00050 0.00157 0.00283 0.00469 2.08742 A20 2.11250 -0.00044 -0.00147 -0.00073 -0.00282 2.10967 A21 2.08790 -0.00006 -0.00017 -0.00196 -0.00183 2.08607 A22 2.11571 -0.00047 -0.00078 -0.00310 -0.00378 2.11192 A23 2.07722 0.00057 0.00090 0.00586 0.00668 2.08390 A24 2.09025 -0.00010 -0.00012 -0.00277 -0.00297 2.08728 A25 2.09300 -0.00026 -0.00063 -0.00138 -0.00184 2.09116 A26 2.09799 0.00005 0.00078 -0.00018 0.00048 2.09847 A27 2.09207 0.00021 -0.00012 0.00171 0.00147 2.09354 A28 2.08480 0.00024 0.00081 0.00260 0.00321 2.08802 A29 2.10241 -0.00022 0.00030 -0.00252 -0.00216 2.10025 A30 2.09590 -0.00002 -0.00113 0.00008 -0.00099 2.09492 A31 2.18517 -0.00023 -0.02586 0.00237 -0.03054 2.15463 A32 1.78666 0.00139 -0.02392 0.01782 -0.01033 1.77634 A33 1.83537 -0.00212 -0.00848 -0.01168 -0.02018 1.81519 A34 2.01900 -0.00232 0.01689 -0.06274 -0.04594 1.97306 D1 -2.02336 0.00213 0.07755 0.08096 0.15934 -1.86402 D2 1.17284 0.00125 0.07323 0.04376 0.11766 1.29050 D3 0.14412 0.00135 0.08088 0.06832 0.14834 0.29247 D4 -2.94286 0.00047 0.07656 0.03112 0.10666 -2.83620 D5 2.14235 0.00138 0.07107 0.07955 0.15007 2.29241 D6 -0.94464 0.00049 0.06675 0.04234 0.10839 -0.83625 D7 -0.64495 0.00023 -0.19144 0.02508 -0.16490 -0.80985 D8 1.55146 -0.00013 -0.18639 0.02161 -0.16480 1.38667 D9 -2.73465 -0.00006 -0.18362 0.02026 -0.16232 -2.89697 D10 0.21904 -0.00135 0.00380 -0.10854 -0.10545 0.11359 D11 -3.04799 -0.00062 0.03718 -0.04429 -0.00704 -3.05503 D12 -2.97907 -0.00042 0.00848 -0.06993 -0.06223 -3.04130 D13 0.03708 0.00030 0.04186 -0.00568 0.03618 0.07326 D14 -0.05401 0.00024 -0.02089 0.01698 -0.00381 -0.05782 D15 3.07595 0.00047 -0.02969 0.03053 0.00102 3.07697 D16 3.13963 -0.00062 -0.02484 -0.01878 -0.04354 3.09609 D17 -0.01359 -0.00039 -0.03365 -0.00523 -0.03871 -0.05230 D18 -2.22467 -0.00072 -0.01166 0.02358 0.01214 -2.21253 D19 -0.11884 0.00045 0.00343 0.05863 0.06179 -0.05705 D20 2.01507 -0.00030 -0.01811 0.04440 0.02624 2.04131 D21 1.04070 -0.00163 -0.04464 -0.04068 -0.08515 0.95554 D22 -3.13666 -0.00046 -0.02955 -0.00563 -0.03550 3.11102 D23 -1.00275 -0.00121 -0.05110 -0.01986 -0.07105 -1.07380 D24 -0.02482 -0.00015 -0.02476 0.00469 -0.02003 -0.04484 D25 3.11969 -0.00016 -0.01790 0.00879 -0.00911 3.11058 D26 2.99990 0.00068 0.00626 0.06542 0.07181 3.07171 D27 -0.13878 0.00067 0.01312 0.06951 0.08272 -0.05606 D28 -0.25159 0.00027 -0.07737 0.01510 -0.06159 -0.31318 D29 1.86494 -0.00259 -0.07297 -0.05196 -0.12464 1.74031 D30 1.92161 0.00017 -0.06773 0.02159 -0.04567 1.87593 D31 -2.24504 -0.00269 -0.06332 -0.04547 -0.10872 -2.35377 D32 -2.39094 0.00023 -0.06150 0.02033 -0.04108 -2.43202 D33 -0.27441 -0.00263 -0.05710 -0.04674 -0.10413 -0.37854 D34 -0.02324 0.00034 0.00678 0.01726 0.02409 0.00085 D35 3.13070 0.00000 0.00875 0.00179 0.01053 3.14124 D36 3.10669 0.00057 -0.00205 0.03088 0.02896 3.13565 D37 -0.02255 0.00024 -0.00008 0.01542 0.01540 -0.00715 D38 -0.01171 0.00008 -0.00174 0.00720 0.00540 -0.00631 D39 -3.13631 -0.00007 -0.00372 -0.00272 -0.00650 3.14037 D40 3.12695 0.00009 -0.00865 0.00308 -0.00552 3.12143 D41 0.00235 -0.00006 -0.01063 -0.00683 -0.01742 -0.01507 D42 0.03569 -0.00018 0.01088 -0.01812 -0.00729 0.02841 D43 -3.11820 0.00015 0.00893 -0.00273 0.00622 -3.11198 D44 -3.12283 -0.00003 0.01287 -0.00825 0.00457 -3.11826 D45 0.00646 0.00030 0.01092 0.00713 0.01808 0.02454 D46 0.65164 -0.00006 0.18031 -0.05539 0.12456 0.77619 D47 -1.33340 0.00266 0.19758 -0.02418 0.17340 -1.16000 Item Value Threshold Converged? Maximum Force 0.009341 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.187418 0.001800 NO RMS Displacement 0.055328 0.001200 NO Predicted change in Energy=-2.445908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472763 1.628878 -0.280618 2 6 0 0.699343 0.687390 -0.270475 3 6 0 0.586332 -0.705041 -0.378395 4 6 0 -0.688120 -1.421733 -0.655094 5 1 0 2.065130 2.357082 -0.086084 6 1 0 -0.551649 2.190752 -1.226755 7 6 0 1.972444 1.271808 -0.127212 8 6 0 1.746535 -1.497129 -0.251090 9 1 0 -0.877240 -2.200968 0.099289 10 6 0 2.997213 -0.913260 -0.074617 11 6 0 3.114353 0.481578 -0.029242 12 1 0 1.661894 -2.583154 -0.304846 13 1 0 3.884318 -1.536684 0.023394 14 1 0 4.093403 0.942275 0.080855 15 8 0 -1.726787 1.003603 -0.033338 16 16 0 -2.208731 -0.389245 -0.771233 17 1 0 -0.403316 2.357185 0.565710 18 1 0 -0.593114 -1.954621 -1.631201 19 8 0 -2.420554 -0.231378 -2.210994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503440 0.000000 3 C 2.564843 1.401172 0.000000 4 C 3.081045 2.553700 1.488098 0.000000 5 H 2.647456 2.165005 3.413046 4.709946 0.000000 6 H 1.103223 2.177051 3.224955 3.659982 2.859428 7 C 2.475897 1.408139 2.427412 3.822619 1.090000 8 C 3.833806 2.422625 1.410561 2.469098 3.870874 9 H 3.869839 3.311337 2.146630 1.100940 5.428418 10 C 4.306464 2.807249 2.438849 3.765258 3.400595 11 C 3.774505 2.435740 2.814403 4.298032 2.149794 12 H 4.722135 3.409420 2.165538 2.644643 4.961490 13 H 5.394197 3.895758 3.424877 4.623932 4.299167 14 H 4.631625 3.421702 3.901808 5.384525 2.478595 15 O 1.422917 2.458115 2.896385 2.710657 4.026577 16 S 2.706863 3.141145 2.840145 1.841678 5.126170 17 H 1.118716 2.168704 3.353798 3.981419 2.553050 18 H 3.831452 3.240717 2.126516 1.116146 5.295699 19 O 3.313727 3.787281 3.553046 2.615166 5.597921 6 7 8 9 10 6 H 0.000000 7 C 2.902498 0.000000 8 C 4.453542 2.780898 0.000000 9 H 4.599088 4.498019 2.739041 0.000000 10 C 4.853528 2.414010 1.391489 4.086541 0.000000 11 C 4.218398 1.392128 2.415662 4.810965 1.400484 12 H 5.342272 3.871528 1.090644 2.599344 2.150495 13 H 5.927432 3.400820 2.155696 4.808271 1.088678 14 H 4.984480 2.156468 3.401275 5.881123 2.160745 15 O 2.052929 3.710129 4.285445 3.317920 5.098259 16 S 3.099969 4.544896 4.140299 2.411020 5.278419 17 H 1.806277 2.702298 4.488291 4.606399 4.761242 18 H 4.165264 4.387929 2.754626 1.770878 4.049424 19 O 3.213759 5.089217 4.775769 3.405658 5.863553 11 12 13 14 15 11 C 0.000000 12 H 3.402672 0.000000 13 H 2.160786 2.478309 0.000000 14 H 1.087613 4.299960 2.488424 0.000000 15 O 4.869206 4.941832 6.159609 5.821633 0.000000 16 S 5.444640 4.473532 6.250863 6.497375 1.648266 17 H 4.030616 5.424934 5.817227 4.738938 1.985603 18 H 4.716636 2.690601 4.791634 5.769453 3.548164 19 O 5.991956 5.082384 6.815256 7.004403 2.597820 16 17 18 19 16 S 0.000000 17 H 3.548213 0.000000 18 H 2.408353 4.842945 0.000000 19 O 1.463797 4.298836 2.577841 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 0.421291 1.696661 -0.055083 2 6 0 -0.728750 0.730851 0.015278 3 6 0 -0.595366 -0.657112 -0.122740 4 6 0 0.709275 -1.366589 -0.217556 5 1 0 -2.105464 2.364070 0.368118 6 1 0 0.685606 2.107390 0.934130 7 6 0 -2.005508 1.289088 0.218042 8 6 0 -1.757089 -1.456868 -0.144456 9 1 0 0.745841 -2.013018 -1.107983 10 6 0 -3.018450 -0.893305 0.021694 11 6 0 -3.143489 0.487210 0.221434 12 1 0 -1.662516 -2.534809 -0.280856 13 1 0 -3.906835 -1.522263 0.001625 14 1 0 -4.125347 0.927620 0.379221 15 8 0 1.601996 1.157983 -0.638567 16 16 0 2.221834 -0.316123 -0.239071 17 1 0 0.184867 2.544692 -0.745353 18 1 0 0.810053 -2.047072 0.661402 19 8 0 2.714624 -0.376515 1.137960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2698331 0.6975846 0.5757676 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 340.9771578282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007617 0.001250 0.002150 Ang= 0.92 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) = -0.760033573644E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002165903 0.000388974 0.001494973 2 6 0.000002829 0.001727744 -0.000373268 3 6 -0.001948843 -0.000408015 0.000445346 4 6 -0.002421459 0.003633819 -0.003449918 5 1 -0.000043179 -0.000018534 0.000224918 6 1 0.000337463 0.000284778 -0.003223317 7 6 0.000179346 0.000060138 0.001331165 8 6 0.000895270 -0.001686185 -0.000821489 9 1 -0.000474289 -0.001157596 0.002074092 10 6 -0.000036942 -0.000526022 0.000206723 11 6 -0.000013041 0.000605977 -0.000556293 12 1 0.000213043 0.000675847 0.000051662 13 1 0.000051787 -0.000196336 -0.000134028 14 1 0.000234906 0.000308467 0.000202684 15 8 -0.000481379 0.004152081 0.005764430 16 16 0.001660948 -0.008029563 -0.002466783 17 1 -0.000869321 -0.001337305 -0.001858693 18 1 0.000119302 -0.000333696 0.001038231 19 8 0.000427654 0.001855427 0.000049563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008029563 RMS 0.001894440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884687 RMS 0.000956759 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -2.47D-03 DEPred=-2.45D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 3.2264D+00 1.7591D+00 Trust test= 1.01D+00 RLast= 5.86D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.01026 0.01372 0.01577 0.01893 Eigenvalues --- 0.02113 0.02119 0.02140 0.02154 0.02311 Eigenvalues --- 0.02774 0.04815 0.06027 0.06886 0.07736 Eigenvalues --- 0.08123 0.11261 0.12287 0.12835 0.13745 Eigenvalues --- 0.15999 0.16000 0.16016 0.16044 0.19025 Eigenvalues --- 0.21338 0.22010 0.22520 0.23100 0.24144 Eigenvalues --- 0.24746 0.32279 0.32692 0.32726 0.34449 Eigenvalues --- 0.34836 0.34951 0.35016 0.35505 0.36500 Eigenvalues --- 0.37540 0.40408 0.42410 0.43991 0.44553 Eigenvalues --- 0.45142 0.45889 0.53614 0.59884 0.65983 Eigenvalues --- 0.67904 RFO step: Lambda=-9.09143398D-04 EMin= 2.99708792D-03 Quartic linear search produced a step of 0.37025. Iteration 1 RMS(Cart)= 0.04623347 RMS(Int)= 0.00313692 Iteration 2 RMS(Cart)= 0.00298624 RMS(Int)= 0.00120899 Iteration 3 RMS(Cart)= 0.00001398 RMS(Int)= 0.00120891 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84109 -0.00067 0.00169 -0.00030 0.00061 2.84170 R2 2.08479 0.00289 -0.00845 0.00661 -0.00184 2.08295 R3 2.68892 0.00157 -0.00071 0.00372 0.00167 2.69059 R4 2.11407 -0.00233 0.00277 -0.00453 -0.00176 2.11231 R5 2.64783 0.00120 -0.00147 0.00409 0.00287 2.65070 R6 2.66100 0.00030 -0.00127 -0.00042 -0.00194 2.65905 R7 2.81210 -0.00006 0.00299 0.00118 0.00552 2.81762 R8 2.66557 0.00142 -0.00384 0.00342 -0.00044 2.66514 R9 2.08047 0.00232 -0.00894 0.00659 -0.00235 2.07813 R10 3.48027 -0.00354 -0.01141 0.00301 -0.00756 3.47271 R11 2.10921 -0.00074 0.00502 -0.00316 0.00185 2.11106 R12 2.05980 -0.00001 -0.00020 0.00006 -0.00014 2.05967 R13 2.63074 0.00006 0.00078 0.00065 0.00146 2.63220 R14 2.62953 0.00027 0.00109 0.00070 0.00206 2.63159 R15 2.06102 -0.00069 0.00225 -0.00204 0.00021 2.06123 R16 2.64653 0.00098 -0.00177 0.00214 0.00067 2.64720 R17 2.05730 0.00014 -0.00072 0.00058 -0.00014 2.05716 R18 2.05529 0.00036 -0.00081 0.00095 0.00014 2.05543 R19 3.11477 0.00488 -0.00178 -0.00020 -0.00274 3.11203 R20 2.76618 0.00009 -0.00069 0.00369 0.00300 2.76918 A1 1.96110 -0.00098 0.00707 -0.00113 0.00671 1.96781 A2 1.99405 0.00025 -0.01287 -0.01752 -0.03606 1.95798 A3 1.93284 0.00059 0.00118 0.00751 0.01039 1.94323 A4 1.88581 0.00101 0.00021 0.01607 0.01804 1.90385 A5 1.89829 0.00048 -0.00177 0.00462 0.00237 1.90066 A6 1.78167 -0.00132 0.00623 -0.00921 -0.00105 1.78062 A7 2.16387 -0.00025 -0.00105 -0.00864 -0.01295 2.15093 A8 2.03268 0.00009 0.00282 0.00572 0.01070 2.04338 A9 2.08656 0.00016 -0.00132 0.00284 0.00231 2.08887 A10 2.16761 0.00041 0.00163 -0.00145 -0.00136 2.16625 A11 2.07687 -0.00034 0.00279 -0.00260 -0.00036 2.07651 A12 2.03841 -0.00008 -0.00214 0.00367 0.00199 2.04040 A13 1.93970 0.00017 -0.00541 0.00286 -0.00236 1.93734 A14 2.03627 0.00029 -0.00294 -0.00685 -0.01075 2.02552 A15 1.89616 -0.00050 0.00126 0.00111 0.00251 1.89867 A16 1.87358 -0.00049 0.01846 -0.00526 0.01345 1.88704 A17 1.85037 0.00000 -0.00237 0.00335 0.00098 1.85134 A18 1.85750 0.00053 -0.00916 0.00587 -0.00297 1.85453 A19 2.08742 -0.00008 0.00174 -0.00001 0.00200 2.08942 A20 2.10967 0.00012 -0.00105 -0.00050 -0.00211 2.10756 A21 2.08607 -0.00004 -0.00068 0.00052 0.00012 2.08619 A22 2.11192 -0.00012 -0.00140 0.00016 -0.00134 2.11058 A23 2.08390 0.00023 0.00247 0.00029 0.00280 2.08670 A24 2.08728 -0.00010 -0.00110 -0.00039 -0.00144 2.08584 A25 2.09116 0.00015 -0.00068 0.00122 0.00076 2.09192 A26 2.09847 -0.00022 0.00018 -0.00155 -0.00149 2.09698 A27 2.09354 0.00007 0.00054 0.00032 0.00074 2.09429 A28 2.08802 0.00005 0.00119 -0.00030 0.00086 2.08888 A29 2.10025 -0.00020 -0.00080 -0.00086 -0.00167 2.09858 A30 2.09492 0.00016 -0.00036 0.00117 0.00080 2.09572 A31 2.15463 -0.00229 -0.01131 -0.03705 -0.05506 2.09957 A32 1.77634 0.00079 -0.00382 -0.01412 -0.02259 1.75374 A33 1.81519 0.00082 -0.00747 0.00521 -0.00257 1.81262 A34 1.97306 -0.00154 -0.01701 0.00238 -0.01414 1.95892 D1 -1.86402 0.00073 0.05900 0.05213 0.11200 -1.75203 D2 1.29050 0.00070 0.04356 0.05993 0.10430 1.39480 D3 0.29247 0.00149 0.05492 0.05906 0.11324 0.40570 D4 -2.83620 0.00146 0.03949 0.06686 0.10555 -2.73065 D5 2.29241 0.00038 0.05556 0.04156 0.09647 2.38888 D6 -0.83625 0.00035 0.04013 0.04936 0.08878 -0.74748 D7 -0.80985 -0.00060 -0.06105 -0.12330 -0.18246 -0.99230 D8 1.38667 -0.00091 -0.06102 -0.12483 -0.18586 1.20081 D9 -2.89697 -0.00059 -0.06010 -0.11768 -0.17664 -3.07361 D10 0.11359 0.00012 -0.03904 0.01011 -0.02927 0.08432 D11 -3.05503 -0.00042 -0.00261 -0.00744 -0.01007 -3.06509 D12 -3.04130 0.00015 -0.02304 0.00210 -0.02133 -3.06264 D13 0.07326 -0.00039 0.01339 -0.01545 -0.00213 0.07113 D14 -0.05782 0.00024 -0.00141 0.00286 0.00157 -0.05626 D15 3.07697 0.00032 0.00038 0.00456 0.00515 3.08212 D16 3.09609 0.00022 -0.01612 0.01039 -0.00572 3.09038 D17 -0.05230 0.00030 -0.01433 0.01209 -0.00214 -0.05444 D18 -2.21253 -0.00023 0.00449 -0.00653 -0.00193 -2.21446 D19 -0.05705 -0.00053 0.02288 -0.01675 0.00595 -0.05110 D20 2.04131 -0.00003 0.00971 -0.01288 -0.00327 2.03804 D21 0.95554 0.00030 -0.03153 0.01075 -0.02073 0.93481 D22 3.11102 0.00000 -0.01315 0.00053 -0.01285 3.09817 D23 -1.07380 0.00051 -0.02631 0.00441 -0.02207 -1.09588 D24 -0.04484 0.00027 -0.00741 0.01181 0.00447 -0.04037 D25 3.11058 0.00025 -0.00337 0.00637 0.00301 3.11358 D26 3.07171 -0.00022 0.02659 -0.00452 0.02225 3.09396 D27 -0.05606 -0.00024 0.03063 -0.00996 0.02078 -0.03527 D28 -0.31318 -0.00014 -0.02280 -0.03537 -0.05779 -0.37097 D29 1.74031 -0.00121 -0.04615 -0.03638 -0.08261 1.65770 D30 1.87593 -0.00011 -0.01691 -0.04102 -0.05772 1.81821 D31 -2.35377 -0.00118 -0.04025 -0.04203 -0.08253 -2.43630 D32 -2.43202 -0.00008 -0.01521 -0.03685 -0.05186 -2.48388 D33 -0.37854 -0.00116 -0.03855 -0.03786 -0.07667 -0.45521 D34 0.00085 -0.00009 0.00892 -0.00466 0.00427 0.00513 D35 3.14124 -0.00002 0.00390 -0.00254 0.00133 -3.14062 D36 3.13565 -0.00001 0.01072 -0.00296 0.00785 -3.13968 D37 -0.00715 0.00006 0.00570 -0.00084 0.00491 -0.00224 D38 -0.00631 -0.00004 0.00200 -0.00426 -0.00227 -0.00858 D39 3.14037 0.00000 -0.00241 -0.00218 -0.00463 3.13575 D40 3.12143 -0.00002 -0.00204 0.00119 -0.00077 3.12066 D41 -0.01507 0.00002 -0.00645 0.00327 -0.00313 -0.01820 D42 0.02841 -0.00004 -0.00270 0.00069 -0.00207 0.02634 D43 -3.11198 -0.00011 0.00230 -0.00142 0.00087 -3.11111 D44 -3.11826 -0.00008 0.00169 -0.00139 0.00028 -3.11798 D45 0.02454 -0.00015 0.00669 -0.00350 0.00322 0.02776 D46 0.77619 0.00023 0.04612 0.10577 0.15036 0.92655 D47 -1.16000 -0.00054 0.06420 0.10640 0.17015 -0.98984 Item Value Threshold Converged? Maximum Force 0.004885 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.214705 0.001800 NO RMS Displacement 0.047487 0.001200 NO Predicted change in Energy=-6.939426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484560 1.612530 -0.301994 2 6 0 0.699324 0.685699 -0.275528 3 6 0 0.587665 -0.707703 -0.391724 4 6 0 -0.692353 -1.424878 -0.656970 5 1 0 2.060820 2.357603 -0.077040 6 1 0 -0.626197 2.095105 -1.282820 7 6 0 1.968699 1.272393 -0.119200 8 6 0 1.747685 -1.499247 -0.261951 9 1 0 -0.867370 -2.209444 0.093471 10 6 0 2.996231 -0.913195 -0.069742 11 6 0 3.110649 0.481834 -0.013651 12 1 0 1.667814 -2.585282 -0.324395 13 1 0 3.882613 -1.536541 0.034302 14 1 0 4.087651 0.944174 0.107878 15 8 0 -1.690747 0.954727 0.071651 16 16 0 -2.199625 -0.377842 -0.751335 17 1 0 -0.398728 2.404486 0.482151 18 1 0 -0.613817 -1.949320 -1.640212 19 8 0 -2.357062 -0.117761 -2.184837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503761 0.000000 3 C 2.557577 1.402691 0.000000 4 C 3.065131 2.556717 1.491020 0.000000 5 H 2.661710 2.165255 3.415452 4.714174 0.000000 6 H 1.102252 2.181300 3.181705 3.575800 2.956835 7 C 2.483462 1.407110 2.429466 3.826965 1.089928 8 C 3.829840 2.423476 1.410329 2.472925 3.873956 9 H 3.861401 3.312484 2.146571 1.099699 5.427825 10 C 4.306870 2.806170 2.438666 3.769922 3.401935 11 C 3.779833 2.434055 2.814851 4.302585 2.150503 12 H 4.717503 3.411697 2.167154 2.650949 4.964649 13 H 5.394621 3.894569 3.424201 4.628244 4.300660 14 H 4.638945 3.419732 3.902334 5.389419 2.477906 15 O 1.423799 2.430093 2.858243 2.681455 4.008045 16 S 2.665508 3.124327 2.829684 1.837677 5.107712 17 H 1.117786 2.175782 3.379697 4.005976 2.522751 18 H 3.807140 3.245001 2.131641 1.117127 5.305354 19 O 3.169427 3.692223 3.497814 2.610400 5.485245 6 7 8 9 10 6 H 0.000000 7 C 2.960464 0.000000 8 C 4.426833 2.784100 0.000000 9 H 4.525647 4.495743 2.732987 0.000000 10 C 4.862449 2.415588 1.392577 4.078519 0.000000 11 C 4.263502 1.392901 2.417438 4.804070 1.400836 12 H 5.299725 3.874828 1.090757 2.596733 2.150678 13 H 5.937426 3.402461 2.155707 4.797774 1.088603 14 H 5.047677 2.156212 3.403310 5.873479 2.161611 15 O 2.065992 3.678163 4.237463 3.269619 5.047464 16 S 2.978862 4.527449 4.132590 2.417306 5.267646 17 H 1.806262 2.692205 4.516626 4.653929 4.778843 18 H 4.060204 4.400262 2.771076 1.771330 4.070919 19 O 2.950645 4.991151 4.738665 3.432930 5.810688 11 12 13 14 15 11 C 0.000000 12 H 3.403753 0.000000 13 H 2.161496 2.476662 0.000000 14 H 1.087686 4.301108 2.490261 0.000000 15 O 4.825382 4.895758 6.104929 5.778522 0.000000 16 S 5.429754 4.473494 6.241268 6.481961 1.646816 17 H 4.032138 5.460668 5.836278 4.732884 1.984849 18 H 4.735806 2.709550 4.815834 5.790676 3.538891 19 O 5.913495 5.074399 6.772817 6.922324 2.585720 16 17 18 19 16 S 0.000000 17 H 3.536392 0.000000 18 H 2.403005 4.848332 0.000000 19 O 1.465387 4.160484 2.586529 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 0.463626 1.665859 -0.034677 2 6 0 -0.710416 0.728030 0.023623 3 6 0 -0.589431 -0.663945 -0.100104 4 6 0 0.712020 -1.384769 -0.198997 5 1 0 -2.071421 2.380118 0.350117 6 1 0 0.795496 1.995832 0.963291 7 6 0 -1.981453 1.303524 0.205918 8 6 0 -1.758908 -1.451791 -0.125640 9 1 0 0.732890 -2.041329 -1.080943 10 6 0 -3.016431 -0.870985 0.017785 11 6 0 -3.128521 0.513347 0.200549 12 1 0 -1.677056 -2.532572 -0.247958 13 1 0 -3.911126 -1.490537 -0.009317 14 1 0 -4.106951 0.967121 0.341348 15 8 0 1.569931 1.099732 -0.729511 16 16 0 2.217410 -0.331409 -0.234929 17 1 0 0.234472 2.566288 -0.656097 18 1 0 0.820385 -2.054964 0.688172 19 8 0 2.650300 -0.290112 1.164449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2799261 0.7050661 0.5846760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8486955482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009112 0.000659 0.002329 Ang= 1.08 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) = -0.767944790442E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003805101 0.001181316 0.004218925 2 6 0.000981415 0.001674890 -0.001635128 3 6 -0.001979320 -0.001433437 0.001598319 4 6 0.000000101 0.003347468 -0.005126454 5 1 -0.000197117 -0.000103238 0.000449435 6 1 0.000051813 0.000160066 -0.003327871 7 6 0.000211849 -0.000450001 0.001004849 8 6 0.000993479 -0.001039055 -0.000810179 9 1 -0.000844206 -0.001253559 0.002384052 10 6 -0.000521034 0.000037323 0.000198528 11 6 -0.000077847 0.000069982 -0.000820302 12 1 0.000025125 0.000887411 0.000080903 13 1 0.000101984 -0.000086104 -0.000236986 14 1 0.000205148 0.000142125 0.000289052 15 8 -0.001839046 0.007964860 0.005405280 16 16 -0.000608733 -0.011827246 -0.002997912 17 1 -0.000334214 -0.001269396 -0.001893955 18 1 0.000609302 -0.000261570 0.001637449 19 8 -0.000583800 0.002258167 -0.000418006 ------------------------------------------------------------------- Cartesian Forces: Max 0.011827246 RMS 0.002550431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008960209 RMS 0.001252766 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.91D-04 DEPred=-6.94D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 3.2264D+00 1.5122D+00 Trust test= 1.14D+00 RLast= 5.04D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.01040 0.01371 0.01583 0.01909 Eigenvalues --- 0.02112 0.02118 0.02139 0.02151 0.02295 Eigenvalues --- 0.02765 0.04983 0.05956 0.07029 0.07747 Eigenvalues --- 0.08096 0.11154 0.12150 0.12709 0.13387 Eigenvalues --- 0.16000 0.16005 0.16014 0.16045 0.18178 Eigenvalues --- 0.20450 0.22007 0.22516 0.22909 0.24144 Eigenvalues --- 0.24650 0.32279 0.32695 0.32775 0.34119 Eigenvalues --- 0.34836 0.34943 0.34997 0.35324 0.35659 Eigenvalues --- 0.37270 0.40419 0.42433 0.44203 0.44454 Eigenvalues --- 0.45173 0.45928 0.53238 0.58888 0.65503 Eigenvalues --- 0.67598 RFO step: Lambda=-7.88948722D-04 EMin= 3.63549829D-03 Quartic linear search produced a step of 0.12253. Iteration 1 RMS(Cart)= 0.03192766 RMS(Int)= 0.00062998 Iteration 2 RMS(Cart)= 0.00069330 RMS(Int)= 0.00021266 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00021266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84170 0.00010 0.00007 0.00063 0.00050 2.84220 R2 2.08295 0.00302 -0.00022 0.00554 0.00532 2.08827 R3 2.69059 0.00358 0.00020 0.00585 0.00588 2.69647 R4 2.11231 -0.00225 -0.00022 -0.00596 -0.00618 2.10613 R5 2.65070 0.00136 0.00035 -0.00115 -0.00090 2.64980 R6 2.65905 -0.00007 -0.00024 -0.00063 -0.00093 2.65812 R7 2.81762 -0.00036 0.00068 -0.00002 0.00084 2.81846 R8 2.66514 0.00065 -0.00005 -0.00087 -0.00095 2.66419 R9 2.07813 0.00266 -0.00029 0.00405 0.00376 2.08189 R10 3.47271 -0.00141 -0.00093 -0.01511 -0.01583 3.45687 R11 2.11106 -0.00128 0.00023 -0.00109 -0.00086 2.11020 R12 2.05967 -0.00010 -0.00002 -0.00022 -0.00024 2.05943 R13 2.63220 -0.00018 0.00018 0.00006 0.00026 2.63246 R14 2.63159 -0.00025 0.00025 -0.00005 0.00027 2.63186 R15 2.06123 -0.00089 0.00003 -0.00118 -0.00115 2.06008 R16 2.64720 0.00003 0.00008 -0.00094 -0.00077 2.64643 R17 2.05716 0.00011 -0.00002 -0.00009 -0.00011 2.05705 R18 2.05543 0.00028 0.00002 0.00039 0.00041 2.05584 R19 3.11203 0.00896 -0.00034 0.02096 0.02058 3.13261 R20 2.76918 0.00087 0.00037 -0.00002 0.00035 2.76953 A1 1.96781 -0.00133 0.00082 -0.00929 -0.00833 1.95948 A2 1.95798 0.00020 -0.00442 -0.00015 -0.00571 1.95227 A3 1.94323 0.00069 0.00127 0.00804 0.00965 1.95287 A4 1.90385 0.00079 0.00221 -0.00391 -0.00139 1.90246 A5 1.90066 0.00040 0.00029 0.00337 0.00360 1.90425 A6 1.78062 -0.00064 -0.00013 0.00320 0.00341 1.78403 A7 2.15093 -0.00016 -0.00159 -0.00294 -0.00528 2.14565 A8 2.04338 0.00019 0.00131 0.00314 0.00501 2.04840 A9 2.08887 -0.00003 0.00028 -0.00015 0.00027 2.08913 A10 2.16625 0.00098 -0.00017 0.00151 0.00095 2.16721 A11 2.07651 -0.00054 -0.00004 0.00137 0.00126 2.07777 A12 2.04040 -0.00045 0.00024 -0.00279 -0.00223 2.03817 A13 1.93734 -0.00001 -0.00029 -0.01010 -0.01031 1.92703 A14 2.02552 0.00105 -0.00132 0.00317 0.00162 2.02715 A15 1.89867 -0.00088 0.00031 0.00366 0.00399 1.90266 A16 1.88704 -0.00102 0.00165 0.00090 0.00263 1.88967 A17 1.85134 0.00009 0.00012 -0.00357 -0.00347 1.84787 A18 1.85453 0.00074 -0.00036 0.00601 0.00566 1.86019 A19 2.08942 -0.00026 0.00025 -0.00016 0.00017 2.08959 A20 2.10756 0.00024 -0.00026 0.00019 -0.00024 2.10733 A21 2.08619 0.00002 0.00001 -0.00002 0.00007 2.08627 A22 2.11058 0.00014 -0.00016 -0.00051 -0.00077 2.10981 A23 2.08670 -0.00011 0.00034 0.00171 0.00210 2.08880 A24 2.08584 -0.00004 -0.00018 -0.00120 -0.00133 2.08451 A25 2.09192 0.00024 0.00009 0.00010 0.00022 2.09213 A26 2.09698 -0.00016 -0.00018 -0.00051 -0.00071 2.09627 A27 2.09429 -0.00008 0.00009 0.00042 0.00050 2.09478 A28 2.08888 -0.00004 0.00011 0.00019 0.00029 2.08916 A29 2.09858 -0.00002 -0.00020 -0.00048 -0.00069 2.09790 A30 2.09572 0.00006 0.00010 0.00031 0.00041 2.09612 A31 2.09957 -0.00195 -0.00675 -0.01627 -0.02391 2.07566 A32 1.75374 -0.00027 -0.00277 0.00736 0.00404 1.75779 A33 1.81262 0.00170 -0.00031 0.00508 0.00466 1.81728 A34 1.95892 -0.00165 -0.00173 -0.03575 -0.03739 1.92153 D1 -1.75203 0.00075 0.01372 0.06584 0.07969 -1.67233 D2 1.39480 0.00085 0.01278 0.05716 0.07010 1.46490 D3 0.40570 0.00093 0.01388 0.05339 0.06722 0.47292 D4 -2.73065 0.00103 0.01293 0.04472 0.05762 -2.67303 D5 2.38888 0.00068 0.01182 0.06221 0.07391 2.46279 D6 -0.74748 0.00079 0.01088 0.05354 0.06432 -0.68316 D7 -0.99230 0.00057 -0.02236 -0.01810 -0.04014 -1.03244 D8 1.20081 -0.00042 -0.02277 -0.03318 -0.05595 1.14486 D9 -3.07361 0.00003 -0.02164 -0.02938 -0.05080 -3.12440 D10 0.08432 0.00051 -0.00359 -0.04400 -0.04755 0.03677 D11 -3.06509 -0.00023 -0.00123 -0.02897 -0.03014 -3.09524 D12 -3.06264 0.00040 -0.00261 -0.03510 -0.03773 -3.10036 D13 0.07113 -0.00034 -0.00026 -0.02007 -0.02032 0.05081 D14 -0.05626 0.00026 0.00019 0.02304 0.02324 -0.03302 D15 3.08212 0.00022 0.00063 0.02425 0.02488 3.10700 D16 3.09038 0.00037 -0.00070 0.01470 0.01399 3.10436 D17 -0.05444 0.00033 -0.00026 0.01591 0.01563 -0.03881 D18 -2.21446 -0.00010 -0.00024 0.01665 0.01644 -2.19802 D19 -0.05110 -0.00067 0.00073 0.01183 0.01260 -0.03850 D20 2.03804 0.00033 -0.00040 0.02454 0.02413 2.06217 D21 0.93481 0.00062 -0.00254 0.00189 -0.00062 0.93419 D22 3.09817 0.00005 -0.00157 -0.00293 -0.00446 3.09371 D23 -1.09588 0.00105 -0.00270 0.00978 0.00707 -1.08880 D24 -0.04037 0.00016 0.00055 0.01010 0.01065 -0.02972 D25 3.11358 0.00026 0.00037 0.01075 0.01112 3.12470 D26 3.09396 -0.00052 0.00273 0.02407 0.02679 3.12075 D27 -0.03527 -0.00041 0.00255 0.02472 0.02726 -0.00801 D28 -0.37097 0.00032 -0.00708 0.00735 0.00030 -0.37067 D29 1.65770 -0.00101 -0.01012 -0.02694 -0.03711 1.62060 D30 1.81821 0.00024 -0.00707 -0.00307 -0.01012 1.80809 D31 -2.43630 -0.00108 -0.01011 -0.03736 -0.04753 -2.48383 D32 -2.48388 0.00023 -0.00635 -0.00385 -0.01014 -2.49402 D33 -0.45521 -0.00110 -0.00939 -0.03813 -0.04755 -0.50276 D34 0.00513 -0.00016 0.00052 -0.00122 -0.00069 0.00443 D35 -3.14062 0.00003 0.00016 0.00333 0.00349 -3.13713 D36 -3.13968 -0.00020 0.00096 -0.00002 0.00094 -3.13874 D37 -0.00224 -0.00002 0.00060 0.00453 0.00513 0.00289 D38 -0.00858 0.00003 -0.00028 0.00444 0.00417 -0.00441 D39 3.13575 0.00010 -0.00057 0.00150 0.00094 3.13668 D40 3.12066 -0.00008 -0.00009 0.00382 0.00372 3.12438 D41 -0.01820 -0.00001 -0.00038 0.00088 0.00049 -0.01771 D42 0.02634 -0.00001 -0.00025 -0.00893 -0.00918 0.01716 D43 -3.11111 -0.00019 0.00011 -0.01346 -0.01336 -3.12446 D44 -3.11798 -0.00008 0.00003 -0.00600 -0.00596 -3.12394 D45 0.02776 -0.00026 0.00039 -0.01053 -0.01014 0.01763 D46 0.92655 -0.00101 0.01842 -0.00891 0.00923 0.93578 D47 -0.98984 -0.00223 0.02085 -0.00606 0.01465 -0.97519 Item Value Threshold Converged? Maximum Force 0.008960 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.138348 0.001800 NO RMS Displacement 0.032012 0.001200 NO Predicted change in Energy=-4.421808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486025 1.609663 -0.326674 2 6 0 0.700384 0.686717 -0.274713 3 6 0 0.589840 -0.705090 -0.404525 4 6 0 -0.693269 -1.424107 -0.651733 5 1 0 2.057065 2.355238 -0.026006 6 1 0 -0.643229 2.033257 -1.335152 7 6 0 1.966710 1.271197 -0.092015 8 6 0 1.749718 -1.497830 -0.286805 9 1 0 -0.848767 -2.205273 0.109395 10 6 0 2.996971 -0.913599 -0.080169 11 6 0 3.108645 0.479606 0.007627 12 1 0 1.673221 -2.582090 -0.370181 13 1 0 3.883674 -1.538037 0.013475 14 1 0 4.083198 0.940737 0.153022 15 8 0 -1.683785 0.959478 0.096059 16 16 0 -2.197931 -0.386275 -0.724056 17 1 0 -0.397361 2.442223 0.408941 18 1 0 -0.627911 -1.959183 -1.629677 19 8 0 -2.352458 -0.079294 -2.148759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504026 0.000000 3 C 2.553749 1.402212 0.000000 4 C 3.058165 2.557341 1.491465 0.000000 5 H 2.667132 2.164810 3.414914 4.715858 0.000000 6 H 1.105067 2.177842 3.144054 3.524617 3.018133 7 C 2.487073 1.406619 2.428815 3.827981 1.089801 8 C 3.828400 2.423529 1.409826 2.471193 3.874095 9 H 3.856874 3.303183 2.141087 1.101689 5.409294 10 C 4.308002 2.805918 2.437819 3.768976 3.401713 11 C 3.782914 2.433584 2.813850 4.302724 2.150569 12 H 4.715403 3.411836 2.167492 2.649618 4.964171 13 H 5.396108 3.894345 3.423136 4.626434 4.300657 14 H 4.642776 3.419198 3.901686 5.390246 2.477514 15 O 1.426910 2.428195 2.861947 2.687339 3.994622 16 S 2.659380 3.123051 2.824077 1.829298 5.109614 17 H 1.114516 2.180418 3.397333 4.020086 2.494184 18 H 3.801921 3.255930 2.134635 1.116670 5.328704 19 O 3.107433 3.663150 3.477225 2.608163 5.465979 6 7 8 9 10 6 H 0.000000 7 C 2.989633 0.000000 8 C 4.392471 2.784338 0.000000 9 H 4.482644 4.478094 2.722053 0.000000 10 C 4.848711 2.415556 1.392719 4.061288 0.000000 11 C 4.277084 1.393040 2.417360 4.783309 1.400428 12 H 5.253430 3.874446 1.090148 2.594688 2.149484 13 H 5.921637 3.402598 2.155354 4.780209 1.088546 14 H 5.074187 2.156100 3.403702 5.850091 2.161672 15 O 2.069812 3.668603 4.239562 3.273085 5.044695 16 S 2.940182 4.526690 4.124400 2.413222 5.261147 17 H 1.808194 2.685347 4.540708 4.678965 4.798151 18 H 4.003317 4.419481 2.769345 1.770229 4.078480 19 O 2.836598 4.970838 4.723025 3.446757 5.795820 11 12 13 14 15 11 C 0.000000 12 H 3.402523 0.000000 13 H 2.161386 2.474538 0.000000 14 H 1.087904 4.300237 2.490704 0.000000 15 O 4.817207 4.901997 6.102540 5.767294 0.000000 16 S 5.426311 4.464599 6.233492 6.479414 1.657705 17 H 4.037944 5.489814 5.858850 4.732373 1.987791 18 H 4.752926 2.696211 4.819929 5.812237 3.551283 19 O 5.897967 5.062946 6.759625 6.910595 2.562299 16 17 18 19 16 S 0.000000 17 H 3.539227 0.000000 18 H 2.399822 4.856077 0.000000 19 O 1.465570 4.089288 2.603361 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 0.478092 1.654516 -0.001774 2 6 0 -0.706530 0.728300 0.028037 3 6 0 -0.588192 -0.664596 -0.081671 4 6 0 0.710861 -1.388729 -0.193738 5 1 0 -2.068106 2.389342 0.299051 6 1 0 0.826899 1.921076 1.012353 7 6 0 -1.978368 1.309925 0.178759 8 6 0 -1.757773 -1.451575 -0.100525 9 1 0 0.711963 -2.040650 -1.081834 10 6 0 -3.015393 -0.866159 0.023358 11 6 0 -3.126911 0.521643 0.174250 12 1 0 -1.678376 -2.534137 -0.201403 13 1 0 -3.910395 -1.485411 0.002563 14 1 0 -4.106490 0.981176 0.287343 15 8 0 1.567862 1.099675 -0.737046 16 16 0 2.213067 -0.346137 -0.245801 17 1 0 0.261235 2.588361 -0.570152 18 1 0 0.825244 -2.068797 0.684542 19 8 0 2.636417 -0.258765 1.154569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2864955 0.7077332 0.5862548 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 342.1061947077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002177 0.000141 0.000830 Ang= 0.27 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) = -0.774088640527E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002132382 0.000247322 0.002776646 2 6 0.000658213 0.002153710 -0.001512588 3 6 -0.001898046 -0.002095185 0.002043594 4 6 0.001312162 0.001671563 -0.004198727 5 1 -0.000187343 -0.000030429 0.000372470 6 1 0.000091172 0.000125828 -0.002264233 7 6 0.000174326 -0.000297337 0.000564436 8 6 0.001473343 -0.000829612 -0.000894008 9 1 -0.001074642 -0.001113433 0.002051864 10 6 -0.000405723 -0.000094119 0.000243770 11 6 0.000093205 0.000299563 -0.000384800 12 1 -0.000129658 0.000595575 0.000174387 13 1 0.000174977 -0.000066075 -0.000239894 14 1 0.000168407 0.000076843 0.000081416 15 8 -0.000496091 0.006087733 0.004789139 16 16 -0.001054683 -0.007083375 -0.002039253 17 1 -0.000285885 -0.000889336 -0.001156740 18 1 0.000675689 -0.000040559 0.001291346 19 8 -0.001421806 0.001281322 -0.001698826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083375 RMS 0.001861925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006928795 RMS 0.000975041 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -6.14D-04 DEPred=-4.42D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 3.2264D+00 7.0710D-01 Trust test= 1.39D+00 RLast= 2.36D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.01057 0.01338 0.01560 0.01903 Eigenvalues --- 0.02084 0.02117 0.02130 0.02147 0.02265 Eigenvalues --- 0.02681 0.04491 0.06017 0.07099 0.07751 Eigenvalues --- 0.08097 0.11172 0.12139 0.12575 0.12745 Eigenvalues --- 0.15994 0.16000 0.16018 0.16049 0.16926 Eigenvalues --- 0.20435 0.22004 0.22509 0.22908 0.24144 Eigenvalues --- 0.24707 0.31046 0.32339 0.32765 0.33022 Eigenvalues --- 0.34778 0.34838 0.34954 0.35041 0.35673 Eigenvalues --- 0.37272 0.40207 0.42445 0.44192 0.44658 Eigenvalues --- 0.45241 0.45968 0.47354 0.58043 0.63224 Eigenvalues --- 0.67146 RFO step: Lambda=-4.22567970D-04 EMin= 3.56831353D-03 Quartic linear search produced a step of 0.91689. Iteration 1 RMS(Cart)= 0.03301838 RMS(Int)= 0.00074701 Iteration 2 RMS(Cart)= 0.00083022 RMS(Int)= 0.00021429 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84220 0.00000 0.00046 -0.00111 -0.00091 2.84129 R2 2.08827 0.00210 0.00488 0.00681 0.01169 2.09996 R3 2.69647 0.00198 0.00539 0.00356 0.00886 2.70533 R4 2.10613 -0.00145 -0.00567 -0.00483 -0.01049 2.09564 R5 2.64980 0.00176 -0.00083 0.00354 0.00247 2.65226 R6 2.65812 0.00006 -0.00085 0.00002 -0.00093 2.65720 R7 2.81846 -0.00010 0.00077 -0.00170 -0.00080 2.81766 R8 2.66419 0.00107 -0.00087 0.00274 0.00183 2.66602 R9 2.08189 0.00236 0.00345 0.00872 0.01217 2.09406 R10 3.45687 0.00069 -0.01452 0.00817 -0.00609 3.45078 R11 2.11020 -0.00107 -0.00079 -0.00586 -0.00665 2.10355 R12 2.05943 -0.00002 -0.00022 0.00016 -0.00006 2.05937 R13 2.63246 -0.00001 0.00024 -0.00045 -0.00017 2.63230 R14 2.63186 -0.00001 0.00025 -0.00032 0.00002 2.63188 R15 2.06008 -0.00060 -0.00106 -0.00164 -0.00270 2.05738 R16 2.64643 0.00028 -0.00071 0.00100 0.00042 2.64685 R17 2.05705 0.00016 -0.00010 0.00068 0.00059 2.05764 R18 2.05584 0.00019 0.00038 0.00041 0.00079 2.05663 R19 3.13261 0.00693 0.01887 0.01359 0.03247 3.16507 R20 2.76953 0.00207 0.00032 0.00213 0.00245 2.77198 A1 1.95948 -0.00082 -0.00764 -0.00739 -0.01492 1.94456 A2 1.95227 0.00044 -0.00523 0.00348 -0.00296 1.94931 A3 1.95287 0.00026 0.00884 0.00443 0.01365 1.96652 A4 1.90246 0.00049 -0.00128 0.00066 -0.00032 1.90213 A5 1.90425 0.00025 0.00330 0.00246 0.00574 1.90999 A6 1.78403 -0.00057 0.00313 -0.00315 0.00026 1.78429 A7 2.14565 0.00001 -0.00484 -0.00171 -0.00733 2.13832 A8 2.04840 -0.00001 0.00460 0.00068 0.00600 2.05439 A9 2.08913 0.00000 0.00024 0.00106 0.00132 2.09045 A10 2.16721 0.00032 0.00088 -0.00165 -0.00122 2.16599 A11 2.07777 -0.00063 0.00116 -0.00203 -0.00104 2.07673 A12 2.03817 0.00032 -0.00204 0.00389 0.00229 2.04046 A13 1.92703 0.00019 -0.00945 0.00152 -0.00792 1.91911 A14 2.02715 0.00079 0.00149 0.00245 0.00363 2.03077 A15 1.90266 -0.00071 0.00366 0.00145 0.00497 1.90763 A16 1.88967 -0.00101 0.00241 -0.01930 -0.01679 1.87288 A17 1.84787 0.00012 -0.00318 0.00261 -0.00049 1.84738 A18 1.86019 0.00059 0.00519 0.01173 0.01680 1.87699 A19 2.08959 -0.00028 0.00015 -0.00155 -0.00125 2.08834 A20 2.10733 0.00027 -0.00022 0.00071 0.00020 2.10752 A21 2.08627 0.00001 0.00007 0.00084 0.00105 2.08732 A22 2.10981 0.00013 -0.00071 0.00038 -0.00050 2.10931 A23 2.08880 -0.00022 0.00192 -0.00221 -0.00020 2.08860 A24 2.08451 0.00009 -0.00122 0.00187 0.00074 2.08524 A25 2.09213 0.00025 0.00020 0.00110 0.00130 2.09344 A26 2.09627 -0.00011 -0.00065 -0.00020 -0.00085 2.09541 A27 2.09478 -0.00014 0.00046 -0.00090 -0.00045 2.09433 A28 2.08916 0.00000 0.00026 -0.00057 -0.00036 2.08880 A29 2.09790 0.00001 -0.00063 0.00053 -0.00007 2.09782 A30 2.09612 0.00000 0.00037 0.00004 0.00044 2.09656 A31 2.07566 -0.00149 -0.02192 -0.00996 -0.03229 2.04338 A32 1.75779 -0.00056 0.00371 -0.00250 0.00104 1.75882 A33 1.81728 0.00193 0.00427 0.01353 0.01767 1.83495 A34 1.92153 -0.00047 -0.03428 0.00696 -0.02721 1.89432 D1 -1.67233 0.00023 0.07307 0.00321 0.07638 -1.59596 D2 1.46490 0.00045 0.06427 0.01017 0.07460 1.53950 D3 0.47292 0.00059 0.06163 0.00119 0.06291 0.53583 D4 -2.67303 0.00081 0.05283 0.00815 0.06113 -2.61190 D5 2.46279 0.00032 0.06777 0.00217 0.06986 2.53265 D6 -0.68316 0.00054 0.05897 0.00913 0.06808 -0.61508 D7 -1.03244 -0.00004 -0.03680 -0.00996 -0.04647 -1.07892 D8 1.14486 -0.00042 -0.05130 -0.01653 -0.06779 1.07706 D9 -3.12440 -0.00022 -0.04657 -0.01501 -0.06131 3.09748 D10 0.03677 0.00067 -0.04360 0.01790 -0.02555 0.01122 D11 -3.09524 -0.00002 -0.02764 -0.00902 -0.03652 -3.13176 D12 -3.10036 0.00044 -0.03459 0.01078 -0.02374 -3.12411 D13 0.05081 -0.00024 -0.01863 -0.01614 -0.03471 0.01609 D14 -0.03302 0.00009 0.02131 0.00770 0.02899 -0.00403 D15 3.10700 0.00004 0.02281 0.00992 0.03268 3.13968 D16 3.10436 0.00031 0.01283 0.01442 0.02724 3.13160 D17 -0.03881 0.00025 0.01433 0.01664 0.03093 -0.00788 D18 -2.19802 0.00016 0.01507 0.00390 0.01899 -2.17903 D19 -0.03850 -0.00045 0.01155 -0.01912 -0.00744 -0.04594 D20 2.06217 0.00031 0.02213 -0.00095 0.02118 2.08335 D21 0.93419 0.00082 -0.00057 0.03024 0.02973 0.96392 D22 3.09371 0.00021 -0.00409 0.00722 0.00330 3.09702 D23 -1.08880 0.00098 0.00649 0.02538 0.03193 -1.05687 D24 -0.02972 0.00010 0.00977 0.00678 0.01650 -0.01321 D25 3.12470 0.00018 0.01020 0.00208 0.01227 3.13697 D26 3.12075 -0.00053 0.02457 -0.01814 0.00633 3.12709 D27 -0.00801 -0.00045 0.02500 -0.02284 0.00210 -0.00591 D28 -0.37067 -0.00001 0.00028 0.00593 0.00619 -0.36448 D29 1.62060 -0.00011 -0.03402 0.01688 -0.01722 1.60337 D30 1.80809 -0.00001 -0.00928 -0.00618 -0.01539 1.79270 D31 -2.48383 -0.00010 -0.04358 0.00476 -0.03880 -2.52263 D32 -2.49402 -0.00005 -0.00930 -0.00646 -0.01580 -2.50982 D33 -0.50276 -0.00015 -0.04360 0.00448 -0.03921 -0.54197 D34 0.00443 -0.00014 -0.00064 -0.00743 -0.00806 -0.00363 D35 -3.13713 -0.00005 0.00320 -0.00954 -0.00633 3.13973 D36 -3.13874 -0.00020 0.00086 -0.00522 -0.00437 3.14008 D37 0.00289 -0.00011 0.00470 -0.00733 -0.00264 0.00025 D38 -0.00441 0.00002 0.00382 0.00244 0.00624 0.00183 D39 3.13668 0.00013 0.00086 0.00667 0.00754 -3.13896 D40 3.12438 -0.00005 0.00341 0.00710 0.01046 3.13485 D41 -0.01771 0.00005 0.00045 0.01133 0.01176 -0.00595 D42 0.01716 0.00001 -0.00842 -0.00212 -0.01052 0.00664 D43 -3.12446 -0.00008 -0.01225 -0.00001 -0.01225 -3.13671 D44 -3.12394 -0.00010 -0.00546 -0.00634 -0.01181 -3.13574 D45 0.01763 -0.00018 -0.00929 -0.00424 -0.01354 0.00408 D46 0.93578 -0.00033 0.00846 0.00332 0.01148 0.94726 D47 -0.97519 -0.00207 0.01344 -0.01293 0.00035 -0.97484 Item Value Threshold Converged? Maximum Force 0.006929 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.149182 0.001800 NO RMS Displacement 0.033109 0.001200 NO Predicted change in Energy=-4.053007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485525 1.603929 -0.349560 2 6 0 0.703164 0.686677 -0.270080 3 6 0 0.591926 -0.705886 -0.405198 4 6 0 -0.692370 -1.421854 -0.652525 5 1 0 2.050765 2.351355 0.036297 6 1 0 -0.654377 1.960170 -1.388533 7 6 0 1.965466 1.269114 -0.058991 8 6 0 1.755442 -1.497546 -0.305946 9 1 0 -0.850166 -2.195158 0.125325 10 6 0 3.001344 -0.912637 -0.093101 11 6 0 3.109166 0.478660 0.027295 12 1 0 1.681291 -2.579238 -0.404712 13 1 0 3.891280 -1.535875 -0.021010 14 1 0 4.081899 0.939147 0.189116 15 8 0 -1.677304 0.967696 0.124085 16 16 0 -2.198203 -0.390297 -0.706433 17 1 0 -0.398757 2.475979 0.329997 18 1 0 -0.627220 -1.971204 -1.618479 19 8 0 -2.369131 -0.035692 -2.119492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503545 0.000000 3 C 2.549360 1.403518 0.000000 4 C 3.047939 2.557280 1.491039 0.000000 5 H 2.672134 2.163573 3.416117 4.715546 0.000000 6 H 1.111253 2.171552 3.102913 3.461392 3.082363 7 C 2.490761 1.406129 2.430452 3.828536 1.089771 8 C 3.826615 2.424749 1.410796 2.473384 3.875356 9 H 3.845977 3.297598 2.139864 1.108129 5.393896 10 C 4.307798 2.805487 2.438329 3.770382 3.402056 11 C 3.785506 2.433218 2.815439 4.304159 2.151111 12 H 4.711371 3.411900 2.167064 2.652398 4.964046 13 H 5.396548 3.894337 3.423773 4.628354 4.301318 14 H 4.646877 3.419130 3.903749 5.392247 2.478546 15 O 1.431597 2.429190 2.868871 2.698734 3.977527 16 S 2.652839 3.125413 2.824032 1.826075 5.110972 17 H 1.108963 2.185389 3.412657 4.030467 2.470212 18 H 3.796289 3.263807 2.135275 1.113148 5.347374 19 O 3.060880 3.658024 3.486520 2.623922 5.466343 6 7 8 9 10 6 H 0.000000 7 C 3.018082 0.000000 8 C 4.351439 2.785589 0.000000 9 H 4.426833 4.467991 2.731638 0.000000 10 C 4.826537 2.415418 1.392729 4.065304 0.000000 11 C 4.285288 1.392951 2.418473 4.778622 1.400653 12 H 5.198988 3.874286 1.088720 2.614715 2.148767 13 H 5.895375 3.402670 2.155101 4.789298 1.088857 14 H 5.095466 2.156321 3.405138 5.844074 2.162487 15 O 2.078315 3.659801 4.248069 3.269221 5.047036 16 S 2.893674 4.528682 4.125251 2.401364 5.261587 17 H 1.812387 2.682794 4.564417 4.697360 4.818964 18 H 3.938187 4.433248 2.761191 1.772206 4.076005 19 O 2.730961 4.973623 4.736884 3.465509 5.806660 11 12 13 14 15 11 C 0.000000 12 H 3.402381 0.000000 13 H 2.161570 2.473840 0.000000 14 H 1.088321 4.300533 2.491229 0.000000 15 O 4.812361 4.913301 6.107213 5.759641 0.000000 16 S 5.427855 4.464636 6.234096 6.481443 1.674885 17 H 4.048016 5.515580 5.884097 4.738985 1.987964 18 H 4.761406 2.678089 4.812303 5.823517 3.574401 19 O 5.906352 5.080947 6.771036 6.920677 2.553243 16 17 18 19 16 S 0.000000 17 H 3.539454 0.000000 18 H 2.408129 4.860679 0.000000 19 O 1.466866 4.023788 2.651693 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 0.489669 1.639137 0.030815 2 6 0 -0.705916 0.727421 0.030718 3 6 0 -0.591145 -0.667281 -0.076498 4 6 0 0.706538 -1.393294 -0.186587 5 1 0 -2.063408 2.398638 0.243554 6 1 0 0.853322 1.831273 1.063154 7 6 0 -1.977146 1.316235 0.151012 8 6 0 -1.763898 -1.451487 -0.080814 9 1 0 0.706403 -2.033098 -1.091353 10 6 0 -3.019305 -0.859706 0.035123 11 6 0 -3.128007 0.531499 0.155792 12 1 0 -1.687937 -2.534063 -0.167827 13 1 0 -3.915846 -1.477620 0.032763 14 1 0 -4.107298 0.996624 0.251133 15 8 0 1.563827 1.103062 -0.749106 16 16 0 2.210595 -0.359827 -0.252232 17 1 0 0.290620 2.605191 -0.476055 18 1 0 0.813989 -2.087713 0.676741 19 8 0 2.645661 -0.227705 1.142386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2922575 0.7071002 0.5857249 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 342.0633369693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001751 -0.000374 0.000871 Ang= 0.23 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) = -0.778600518255E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965052 -0.001145350 0.000018141 2 6 0.000101765 0.000646021 0.000077566 3 6 0.000054465 -0.001078420 0.000334613 4 6 0.000727995 0.000258018 -0.000296558 5 1 -0.000052436 0.000026336 0.000147520 6 1 0.000013601 0.000083855 0.000282836 7 6 -0.000124089 -0.000074517 -0.000129627 8 6 0.000249377 0.000328436 -0.000217121 9 1 -0.000327760 0.000004333 0.000207702 10 6 -0.000089351 0.000127218 0.000122465 11 6 0.000197868 -0.000113584 -0.000022313 12 1 -0.000140622 -0.000051258 0.000053070 13 1 0.000059414 0.000016653 -0.000054830 14 1 -0.000010119 -0.000059704 -0.000009354 15 8 0.001590914 0.002305191 0.001170875 16 16 -0.001065712 -0.001743443 -0.000975013 17 1 0.000251470 0.000440515 -0.000038507 18 1 0.000208489 0.000038785 0.000121399 19 8 -0.000680218 -0.000009084 -0.000792864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305191 RMS 0.000607509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520612 RMS 0.000339408 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -4.51D-04 DEPred=-4.05D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 3.2264D+00 7.3323D-01 Trust test= 1.11D+00 RLast= 2.44D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00391 0.01058 0.01318 0.01556 0.01900 Eigenvalues --- 0.02057 0.02118 0.02127 0.02147 0.02258 Eigenvalues --- 0.02659 0.04305 0.06213 0.07159 0.07744 Eigenvalues --- 0.08145 0.11251 0.12146 0.12432 0.12721 Eigenvalues --- 0.15958 0.16000 0.16019 0.16049 0.16498 Eigenvalues --- 0.20426 0.21997 0.22500 0.22900 0.24141 Eigenvalues --- 0.24689 0.30832 0.32352 0.32778 0.33095 Eigenvalues --- 0.34814 0.34838 0.34954 0.35044 0.35678 Eigenvalues --- 0.37311 0.40063 0.42442 0.43852 0.44528 Eigenvalues --- 0.45246 0.45939 0.46089 0.57884 0.62737 Eigenvalues --- 0.67604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.10811837D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15897 -0.15897 Iteration 1 RMS(Cart)= 0.00491878 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00002056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84129 -0.00001 -0.00014 -0.00030 -0.00047 2.84082 R2 2.09996 -0.00024 0.00186 -0.00109 0.00077 2.10073 R3 2.70533 -0.00075 0.00141 -0.00142 -0.00003 2.70530 R4 2.09564 0.00034 -0.00167 0.00130 -0.00037 2.09527 R5 2.65226 0.00040 0.00039 0.00030 0.00067 2.65294 R6 2.65720 -0.00005 -0.00015 -0.00001 -0.00017 2.65703 R7 2.81766 -0.00004 -0.00013 -0.00048 -0.00060 2.81706 R8 2.66602 -0.00007 0.00029 -0.00049 -0.00021 2.66581 R9 2.09406 0.00019 0.00193 0.00001 0.00195 2.09601 R10 3.45078 0.00067 -0.00097 0.00254 0.00160 3.45238 R11 2.10355 -0.00011 -0.00106 -0.00043 -0.00149 2.10206 R12 2.05937 0.00003 -0.00001 0.00012 0.00011 2.05948 R13 2.63230 0.00014 -0.00003 0.00026 0.00024 2.63254 R14 2.63188 0.00001 0.00000 -0.00007 -0.00005 2.63182 R15 2.05738 0.00006 -0.00043 0.00032 -0.00011 2.05727 R16 2.64685 -0.00014 0.00007 -0.00034 -0.00026 2.64659 R17 2.05764 0.00004 0.00009 0.00006 0.00016 2.05780 R18 2.05663 -0.00004 0.00013 -0.00017 -0.00004 2.05659 R19 3.16507 0.00252 0.00516 0.00304 0.00820 3.17327 R20 2.77198 0.00084 0.00039 0.00006 0.00045 2.77243 A1 1.94456 0.00014 -0.00237 0.00117 -0.00119 1.94337 A2 1.94931 0.00016 -0.00047 0.00180 0.00121 1.95052 A3 1.96652 -0.00026 0.00217 -0.00213 0.00008 1.96660 A4 1.90213 -0.00002 -0.00005 -0.00010 -0.00013 1.90201 A5 1.90999 -0.00016 0.00091 -0.00218 -0.00127 1.90872 A6 1.78429 0.00013 0.00004 0.00141 0.00147 1.78576 A7 2.13832 0.00007 -0.00116 0.00029 -0.00094 2.13738 A8 2.05439 -0.00002 0.00095 -0.00015 0.00087 2.05526 A9 2.09045 -0.00005 0.00021 -0.00013 0.00007 2.09052 A10 2.16599 -0.00017 -0.00019 -0.00089 -0.00111 2.16488 A11 2.07673 -0.00012 -0.00017 -0.00016 -0.00035 2.07639 A12 2.04046 0.00030 0.00036 0.00105 0.00145 2.04191 A13 1.91911 -0.00007 -0.00126 0.00043 -0.00083 1.91828 A14 2.03077 0.00053 0.00058 0.00265 0.00319 2.03397 A15 1.90763 -0.00020 0.00079 -0.00068 0.00008 1.90771 A16 1.87288 -0.00034 -0.00267 -0.00409 -0.00675 1.86613 A17 1.84738 0.00011 -0.00008 0.00072 0.00066 1.84804 A18 1.87699 -0.00007 0.00267 0.00080 0.00345 1.88044 A19 2.08834 -0.00007 -0.00020 -0.00024 -0.00042 2.08792 A20 2.10752 0.00006 0.00003 0.00014 0.00014 2.10766 A21 2.08732 0.00001 0.00017 0.00010 0.00029 2.08761 A22 2.10931 0.00011 -0.00008 0.00031 0.00021 2.10952 A23 2.08860 -0.00019 -0.00003 -0.00093 -0.00095 2.08764 A24 2.08524 0.00008 0.00012 0.00064 0.00076 2.08600 A25 2.09344 0.00004 0.00021 0.00003 0.00024 2.09367 A26 2.09541 0.00002 -0.00014 0.00025 0.00012 2.09553 A27 2.09433 -0.00006 -0.00007 -0.00028 -0.00035 2.09398 A28 2.08880 -0.00004 -0.00006 -0.00019 -0.00026 2.08854 A29 2.09782 0.00007 -0.00001 0.00045 0.00044 2.09826 A30 2.09656 -0.00003 0.00007 -0.00025 -0.00018 2.09638 A31 2.04338 0.00002 -0.00513 0.00307 -0.00209 2.04128 A32 1.75882 -0.00080 0.00016 -0.00218 -0.00203 1.75679 A33 1.83495 0.00069 0.00281 0.00237 0.00517 1.84012 A34 1.89432 0.00032 -0.00433 0.00509 0.00078 1.89511 D1 -1.59596 -0.00011 0.01214 -0.00563 0.00652 -1.58943 D2 1.53950 -0.00003 0.01186 -0.00554 0.00633 1.54582 D3 0.53583 0.00008 0.01000 -0.00364 0.00637 0.54220 D4 -2.61190 0.00016 0.00972 -0.00356 0.00618 -2.60572 D5 2.53265 0.00018 0.01111 -0.00206 0.00904 2.54169 D6 -0.61508 0.00026 0.01082 -0.00198 0.00885 -0.60624 D7 -1.07892 -0.00027 -0.00739 0.00376 -0.00360 -1.08251 D8 1.07706 0.00001 -0.01078 0.00640 -0.00438 1.07269 D9 3.09748 -0.00011 -0.00975 0.00457 -0.00515 3.09232 D10 0.01122 0.00020 -0.00406 0.00212 -0.00193 0.00929 D11 -3.13176 0.00012 -0.00581 0.00043 -0.00536 -3.13712 D12 -3.12411 0.00012 -0.00377 0.00203 -0.00173 -3.12584 D13 0.01609 0.00003 -0.00552 0.00035 -0.00516 0.01093 D14 -0.00403 0.00000 0.00461 0.00225 0.00686 0.00283 D15 3.13968 -0.00009 0.00520 -0.00043 0.00476 -3.13875 D16 3.13160 0.00008 0.00433 0.00234 0.00667 3.13827 D17 -0.00788 -0.00001 0.00492 -0.00035 0.00457 -0.00331 D18 -2.17903 0.00018 0.00302 0.00179 0.00480 -2.17423 D19 -0.04594 0.00007 -0.00118 -0.00138 -0.00255 -0.04849 D20 2.08335 0.00020 0.00337 0.00106 0.00443 2.08779 D21 0.96392 0.00026 0.00473 0.00344 0.00817 0.97210 D22 3.09702 0.00015 0.00052 0.00027 0.00082 3.09783 D23 -1.05687 0.00028 0.00508 0.00272 0.00780 -1.04907 D24 -0.01321 -0.00003 0.00262 0.00034 0.00296 -0.01025 D25 3.13697 -0.00002 0.00195 -0.00202 -0.00007 3.13690 D26 3.12709 -0.00011 0.00101 -0.00122 -0.00023 3.12686 D27 -0.00591 -0.00010 0.00033 -0.00359 -0.00326 -0.00917 D28 -0.36448 0.00004 0.00098 0.00291 0.00389 -0.36059 D29 1.60337 0.00031 -0.00274 0.00838 0.00563 1.60901 D30 1.79270 0.00006 -0.00245 0.00207 -0.00037 1.79233 D31 -2.52263 0.00033 -0.00617 0.00753 0.00137 -2.52126 D32 -2.50982 -0.00002 -0.00251 0.00131 -0.00122 -2.51104 D33 -0.54197 0.00026 -0.00623 0.00678 0.00052 -0.54144 D34 -0.00363 -0.00002 -0.00128 -0.00035 -0.00163 -0.00526 D35 3.13973 0.00002 -0.00101 0.00043 -0.00057 3.13916 D36 3.14008 -0.00011 -0.00070 -0.00303 -0.00373 3.13635 D37 0.00025 -0.00007 -0.00042 -0.00225 -0.00267 -0.00242 D38 0.00183 0.00000 0.00099 -0.00104 -0.00006 0.00178 D39 -3.13896 0.00003 0.00120 -0.00007 0.00113 -3.13783 D40 3.13485 -0.00001 0.00166 0.00131 0.00297 3.13782 D41 -0.00595 0.00003 0.00187 0.00229 0.00415 -0.00180 D42 0.00664 0.00003 -0.00167 0.00104 -0.00063 0.00602 D43 -3.13671 -0.00001 -0.00195 0.00026 -0.00168 -3.13840 D44 -3.13574 -0.00001 -0.00188 0.00007 -0.00181 -3.13756 D45 0.00408 -0.00005 -0.00215 -0.00071 -0.00287 0.00122 D46 0.94726 0.00008 0.00183 -0.00435 -0.00255 0.94470 D47 -0.97484 -0.00044 0.00006 -0.00769 -0.00765 -0.98249 Item Value Threshold Converged? Maximum Force 0.002521 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.025691 0.001800 NO RMS Displacement 0.004919 0.001200 NO Predicted change in Energy=-2.548608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484519 1.603013 -0.352332 2 6 0 0.704295 0.686660 -0.269173 3 6 0 0.593023 -0.706204 -0.404870 4 6 0 -0.691610 -1.420351 -0.653799 5 1 0 2.050016 2.350561 0.047479 6 1 0 -0.653378 1.953294 -1.393763 7 6 0 1.966034 1.268758 -0.054406 8 6 0 1.757111 -1.497205 -0.308655 9 1 0 -0.852913 -2.190948 0.127478 10 6 0 3.002791 -0.912255 -0.094811 11 6 0 3.110240 0.478572 0.029651 12 1 0 1.682312 -2.578750 -0.407884 13 1 0 3.893394 -1.535072 -0.026151 14 1 0 4.082786 0.938569 0.193825 15 8 0 -1.676645 0.970280 0.125071 16 16 0 -2.200558 -0.391750 -0.705702 17 1 0 -0.396349 2.479770 0.320639 18 1 0 -0.624613 -1.972706 -1.617002 19 8 0 -2.382727 -0.036897 -2.117540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503295 0.000000 3 C 2.548792 1.403875 0.000000 4 C 3.045406 2.556556 1.490723 0.000000 5 H 2.672553 2.163284 3.416322 4.714666 0.000000 6 H 1.111661 2.170792 3.099089 3.454054 3.089229 7 C 2.491124 1.406040 2.430732 3.828009 1.089831 8 C 3.825985 2.424715 1.410687 2.474119 3.875297 9 H 3.841884 3.295884 2.139764 1.109159 5.390612 10 C 4.307461 2.805355 2.438354 3.770839 3.402057 11 C 3.785838 2.433345 2.815827 4.304309 2.151449 12 H 4.710136 3.411547 2.166330 2.652898 4.963936 13 H 5.396303 3.894291 3.423871 4.629186 4.301349 14 H 4.647585 3.419361 3.904121 5.392386 2.479374 15 O 1.431583 2.429968 2.871033 2.700380 3.974820 16 S 2.654947 3.129168 2.827274 1.826920 5.114188 17 H 1.108768 2.185072 3.414038 4.030838 2.464956 18 H 3.795364 3.264179 2.134462 1.112360 5.349278 19 O 3.067321 3.670108 3.498042 2.629897 5.480553 6 7 8 9 10 6 H 0.000000 7 C 3.020560 0.000000 8 C 4.346706 2.785469 0.000000 9 H 4.419132 4.466443 2.735638 0.000000 10 C 4.823507 2.415226 1.392700 4.068282 0.000000 11 C 4.285526 1.393078 2.418493 4.779382 1.400514 12 H 5.192959 3.874114 1.088660 2.619994 2.149158 13 H 5.891705 3.402495 2.155214 4.793871 1.088939 14 H 5.097191 2.156683 3.405033 5.844605 2.162233 15 O 2.078521 3.659292 4.250562 3.266788 5.048704 16 S 2.892478 4.532324 4.128295 2.397383 5.264879 17 H 1.811744 2.681056 4.566150 4.696953 4.820019 18 H 3.932447 4.433988 2.758710 1.772840 4.074271 19 O 2.734110 4.987282 4.747928 3.467041 5.819062 11 12 13 14 15 11 C 0.000000 12 H 3.402592 0.000000 13 H 2.161297 2.474644 0.000000 14 H 1.088300 4.300681 2.490614 0.000000 15 O 4.813019 4.915510 6.109418 5.759929 0.000000 16 S 5.431646 4.466356 6.237405 6.485315 1.679224 17 H 4.047917 5.517263 5.885670 4.738569 1.988961 18 H 4.761235 2.674165 4.809856 5.823592 3.578094 19 O 5.920205 5.090037 6.782929 6.935186 2.557785 16 17 18 19 16 S 0.000000 17 H 3.543187 0.000000 18 H 2.411119 4.861184 0.000000 19 O 1.467104 4.027906 2.662492 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 0.487760 1.637957 0.035771 2 6 0 -0.708300 0.727287 0.031368 3 6 0 -0.592912 -0.667649 -0.076816 4 6 0 0.705673 -1.391540 -0.185954 5 1 0 -2.066434 2.398683 0.235593 6 1 0 0.851778 1.822860 1.069740 7 6 0 -1.979864 1.315783 0.148620 8 6 0 -1.765379 -1.452094 -0.078744 9 1 0 0.708564 -2.027123 -1.094943 10 6 0 -3.020954 -0.860673 0.036873 11 6 0 -3.130530 0.530548 0.154926 12 1 0 -1.688321 -2.534467 -0.166551 13 1 0 -3.917292 -1.479030 0.037424 14 1 0 -4.110239 0.995118 0.248411 15 8 0 1.561758 1.107131 -0.747926 16 16 0 2.212014 -0.360035 -0.253572 17 1 0 0.288259 2.608065 -0.462683 18 1 0 0.811043 -2.089395 0.673837 19 8 0 2.657924 -0.228614 1.137934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2937376 0.7055916 0.5845404 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9460156559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000415 -0.000286 -0.000183 Ang= -0.06 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) = -0.778930273213E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001285702 -0.001069618 -0.000275066 2 6 0.000129678 0.000239003 0.000238900 3 6 0.000184024 -0.000427098 -0.000062901 4 6 0.000136526 0.000076682 0.000294269 5 1 0.000012880 0.000009010 0.000003800 6 1 0.000024302 0.000076824 0.000412877 7 6 -0.000160895 -0.000035150 -0.000032951 8 6 -0.000051491 0.000199832 0.000079522 9 1 -0.000072344 0.000077565 -0.000086908 10 6 0.000050767 0.000066159 -0.000034580 11 6 0.000088542 -0.000063179 0.000067040 12 1 -0.000033312 -0.000095921 -0.000029461 13 1 0.000010182 -0.000003294 -0.000005479 14 1 -0.000024843 -0.000014783 -0.000031487 15 8 0.001428553 0.001162473 0.000265253 16 16 -0.000404593 -0.000455697 -0.000644497 17 1 0.000141109 0.000433738 0.000085086 18 1 0.000044760 0.000020563 -0.000131410 19 8 -0.000218142 -0.000197110 -0.000112008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428553 RMS 0.000379960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001121112 RMS 0.000179667 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -3.30D-05 DEPred=-2.55D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 3.2264D+00 1.0186D-01 Trust test= 1.29D+00 RLast= 3.40D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00381 0.01059 0.01343 0.01526 0.01904 Eigenvalues --- 0.02060 0.02118 0.02125 0.02150 0.02274 Eigenvalues --- 0.02576 0.04363 0.05984 0.07123 0.07724 Eigenvalues --- 0.07830 0.11290 0.12070 0.12491 0.12892 Eigenvalues --- 0.15750 0.16000 0.16008 0.16046 0.16151 Eigenvalues --- 0.19619 0.21988 0.22514 0.22663 0.24007 Eigenvalues --- 0.24576 0.31686 0.32411 0.32710 0.33146 Eigenvalues --- 0.34828 0.34846 0.34955 0.35053 0.35682 Eigenvalues --- 0.37220 0.39030 0.41648 0.42593 0.44385 Eigenvalues --- 0.45146 0.45336 0.46026 0.57654 0.61055 Eigenvalues --- 0.67795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-6.04959408D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61129 -0.67603 0.06474 Iteration 1 RMS(Cart)= 0.00246110 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84082 0.00008 -0.00023 0.00017 -0.00005 2.84077 R2 2.10073 -0.00037 -0.00029 -0.00080 -0.00109 2.09964 R3 2.70530 -0.00112 -0.00059 -0.00173 -0.00231 2.70299 R4 2.09527 0.00041 0.00045 0.00083 0.00129 2.09656 R5 2.65294 0.00012 0.00025 0.00036 0.00062 2.65356 R6 2.65703 -0.00009 -0.00004 -0.00035 -0.00039 2.65664 R7 2.81706 -0.00002 -0.00031 0.00013 -0.00019 2.81687 R8 2.66581 -0.00009 -0.00024 -0.00008 -0.00032 2.66549 R9 2.09601 -0.00010 0.00040 -0.00025 0.00015 2.09615 R10 3.45238 0.00015 0.00137 -0.00035 0.00102 3.45340 R11 2.10206 0.00011 -0.00048 0.00036 -0.00012 2.10194 R12 2.05948 0.00001 0.00007 -0.00003 0.00004 2.05952 R13 2.63254 0.00008 0.00016 0.00014 0.00029 2.63283 R14 2.63182 0.00005 -0.00003 0.00022 0.00018 2.63200 R15 2.05727 0.00010 0.00011 0.00021 0.00032 2.05759 R16 2.64659 -0.00005 -0.00019 0.00004 -0.00015 2.64644 R17 2.05780 0.00001 0.00006 0.00001 0.00007 2.05787 R18 2.05659 -0.00003 -0.00008 -0.00005 -0.00013 2.05646 R19 3.17327 0.00096 0.00291 0.00136 0.00427 3.17755 R20 2.77243 0.00009 0.00012 -0.00033 -0.00022 2.77221 A1 1.94337 0.00015 0.00024 0.00093 0.00117 1.94454 A2 1.95052 0.00010 0.00093 -0.00121 -0.00024 1.95028 A3 1.96660 -0.00015 -0.00084 0.00008 -0.00077 1.96583 A4 1.90201 -0.00002 -0.00006 0.00116 0.00110 1.90310 A5 1.90872 -0.00015 -0.00115 -0.00143 -0.00258 1.90614 A6 1.78576 0.00005 0.00088 0.00043 0.00130 1.78706 A7 2.13738 0.00002 -0.00010 -0.00089 -0.00096 2.13642 A8 2.05526 0.00001 0.00014 0.00082 0.00093 2.05620 A9 2.09052 -0.00003 -0.00004 0.00006 0.00002 2.09054 A10 2.16488 -0.00016 -0.00060 -0.00058 -0.00117 2.16371 A11 2.07639 0.00000 -0.00014 0.00005 -0.00008 2.07630 A12 2.04191 0.00016 0.00074 0.00053 0.00125 2.04316 A13 1.91828 -0.00006 0.00001 -0.00012 -0.00011 1.91817 A14 2.03397 0.00018 0.00172 0.00022 0.00195 2.03592 A15 1.90771 -0.00001 -0.00028 -0.00002 -0.00029 1.90742 A16 1.86613 -0.00005 -0.00304 0.00004 -0.00300 1.86313 A17 1.84804 0.00005 0.00044 0.00024 0.00067 1.84871 A18 1.88044 -0.00012 0.00102 -0.00036 0.00067 1.88111 A19 2.08792 0.00000 -0.00018 0.00023 0.00005 2.08797 A20 2.10766 0.00002 0.00007 -0.00007 0.00001 2.10767 A21 2.08761 -0.00002 0.00011 -0.00016 -0.00006 2.08755 A22 2.10952 0.00002 0.00016 -0.00013 0.00004 2.10956 A23 2.08764 -0.00004 -0.00057 0.00019 -0.00038 2.08726 A24 2.08600 0.00002 0.00042 -0.00008 0.00033 2.08633 A25 2.09367 -0.00001 0.00006 -0.00002 0.00005 2.09372 A26 2.09553 0.00001 0.00013 -0.00012 0.00000 2.09553 A27 2.09398 0.00000 -0.00019 0.00014 -0.00005 2.09393 A28 2.08854 0.00000 -0.00013 0.00010 -0.00003 2.08851 A29 2.09826 0.00001 0.00027 -0.00021 0.00006 2.09832 A30 2.09638 0.00000 -0.00014 0.00011 -0.00003 2.09635 A31 2.04128 0.00008 0.00081 -0.00236 -0.00154 2.03975 A32 1.75679 -0.00032 -0.00131 -0.00107 -0.00237 1.75442 A33 1.84012 0.00019 0.00202 0.00017 0.00219 1.84231 A34 1.89511 0.00021 0.00224 0.00061 0.00285 1.89795 D1 -1.58943 -0.00008 -0.00096 0.00444 0.00348 -1.58595 D2 1.54582 -0.00006 -0.00096 0.00292 0.00196 1.54778 D3 0.54220 0.00008 -0.00018 0.00575 0.00557 0.54777 D4 -2.60572 0.00009 -0.00018 0.00423 0.00404 -2.60169 D5 2.54169 0.00012 0.00100 0.00555 0.00656 2.54825 D6 -0.60624 0.00013 0.00100 0.00403 0.00503 -0.60121 D7 -1.08251 -0.00017 0.00081 -0.00660 -0.00580 -1.08831 D8 1.07269 0.00008 0.00171 -0.00542 -0.00370 1.06898 D9 3.09232 -0.00008 0.00082 -0.00635 -0.00554 3.08678 D10 0.00929 0.00006 0.00047 -0.00216 -0.00170 0.00759 D11 -3.13712 0.00006 -0.00091 -0.00147 -0.00239 -3.13951 D12 -3.12584 0.00004 0.00048 -0.00062 -0.00014 -3.12599 D13 0.01093 0.00005 -0.00091 0.00008 -0.00083 0.01010 D14 0.00283 -0.00002 0.00232 0.00009 0.00241 0.00524 D15 -3.13875 -0.00003 0.00079 0.00236 0.00316 -3.13558 D16 3.13827 -0.00001 0.00231 -0.00139 0.00092 3.13919 D17 -0.00331 -0.00002 0.00079 0.00088 0.00167 -0.00164 D18 -2.17423 0.00008 0.00171 -0.00011 0.00159 -2.17264 D19 -0.04849 0.00010 -0.00108 0.00001 -0.00108 -0.04957 D20 2.08779 0.00006 0.00134 -0.00033 0.00101 2.08880 D21 0.97210 0.00007 0.00307 -0.00080 0.00227 0.97437 D22 3.09783 0.00009 0.00028 -0.00068 -0.00040 3.09743 D23 -1.04907 0.00006 0.00270 -0.00101 0.00169 -1.04739 D24 -0.01025 -0.00005 0.00074 -0.00180 -0.00105 -0.01130 D25 3.13690 0.00000 -0.00084 0.00235 0.00151 3.13841 D26 3.12686 -0.00005 -0.00055 -0.00115 -0.00170 3.12516 D27 -0.00917 0.00000 -0.00213 0.00299 0.00086 -0.00831 D28 -0.36059 0.00004 0.00198 -0.00071 0.00127 -0.35931 D29 1.60901 0.00020 0.00456 -0.00040 0.00416 1.61317 D30 1.79233 0.00005 0.00077 -0.00068 0.00008 1.79241 D31 -2.52126 0.00021 0.00335 -0.00037 0.00297 -2.51829 D32 -2.51104 0.00002 0.00028 -0.00055 -0.00027 -2.51131 D33 -0.54144 0.00019 0.00286 -0.00025 0.00262 -0.53883 D34 -0.00526 0.00000 -0.00048 -0.00014 -0.00062 -0.00588 D35 3.13916 -0.00001 0.00006 -0.00185 -0.00179 3.13737 D36 3.13635 -0.00001 -0.00200 0.00213 0.00013 3.13648 D37 -0.00242 -0.00002 -0.00146 0.00042 -0.00104 -0.00346 D38 0.00178 0.00002 -0.00044 0.00255 0.00212 0.00389 D39 -3.13783 0.00003 0.00020 0.00189 0.00209 -3.13575 D40 3.13782 -0.00002 0.00114 -0.00159 -0.00045 3.13737 D41 -0.00180 -0.00002 0.00178 -0.00225 -0.00047 -0.00227 D42 0.00602 0.00000 0.00030 -0.00157 -0.00127 0.00475 D43 -3.13840 0.00001 -0.00024 0.00014 -0.00010 -3.13850 D44 -3.13756 0.00000 -0.00034 -0.00090 -0.00124 -3.13880 D45 0.00122 0.00001 -0.00088 0.00080 -0.00007 0.00114 D46 0.94470 0.00012 -0.00230 0.00393 0.00163 0.94634 D47 -0.98249 -0.00002 -0.00470 0.00400 -0.00069 -0.98318 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.012921 0.001800 NO RMS Displacement 0.002462 0.001200 NO Predicted change in Energy=-7.316523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484488 1.601853 -0.353906 2 6 0 0.704864 0.686514 -0.267808 3 6 0 0.593766 -0.706626 -0.404212 4 6 0 -0.691377 -1.419176 -0.654474 5 1 0 2.049919 2.350240 0.051660 6 1 0 -0.654024 1.949820 -1.395388 7 6 0 1.966168 1.268528 -0.051616 8 6 0 1.757868 -1.497328 -0.308200 9 1 0 -0.854792 -2.188963 0.127274 10 6 0 3.003667 -0.912122 -0.095130 11 6 0 3.110744 0.478480 0.031263 12 1 0 1.683086 -2.578858 -0.409418 13 1 0 3.894656 -1.534677 -0.028558 14 1 0 4.083274 0.938540 0.194905 15 8 0 -1.674693 0.970770 0.126792 16 16 0 -2.201786 -0.391735 -0.705761 17 1 0 -0.394982 2.482289 0.315198 18 1 0 -0.623617 -1.971752 -1.617426 19 8 0 -2.389564 -0.038457 -2.117139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503268 0.000000 3 C 2.548379 1.404204 0.000000 4 C 3.042986 2.555960 1.490621 0.000000 5 H 2.673534 2.163150 3.416523 4.714003 0.000000 6 H 1.111084 2.171164 3.097759 3.449708 3.092829 7 C 2.491626 1.405834 2.430853 3.827498 1.089853 8 C 3.825594 2.424792 1.410518 2.474835 3.875380 9 H 3.839133 3.294994 2.139655 1.109237 5.389567 10 C 4.307466 2.805343 2.438315 3.771381 3.402086 11 C 3.786293 2.433307 2.815900 4.304353 2.151570 12 H 4.709544 3.411690 2.166080 2.653863 4.964189 13 H 5.396348 3.894317 3.423837 4.629990 4.301403 14 H 4.648186 3.419251 3.904123 5.392362 2.479506 15 O 1.430358 2.428745 2.870806 2.699839 3.972570 16 S 2.654676 3.130980 2.829346 1.827458 5.115575 17 H 1.109450 2.185032 3.415311 4.031072 2.462607 18 H 3.792953 3.263849 2.134117 1.112299 5.349136 19 O 3.070655 3.677104 3.504401 2.632417 5.488039 6 7 8 9 10 6 H 0.000000 7 C 3.022464 0.000000 8 C 4.345345 2.785531 0.000000 9 H 4.414559 4.465878 2.737515 0.000000 10 C 4.822871 2.415271 1.392796 4.070319 0.000000 11 C 4.286450 1.393233 2.418538 4.780162 1.400433 12 H 5.190679 3.874344 1.088827 2.623144 2.149586 13 H 5.890707 3.402581 2.155333 4.796836 1.088976 14 H 5.098403 2.156804 3.405009 5.845541 2.162088 15 O 2.077820 3.657371 4.250082 3.264376 5.047929 16 S 2.890334 4.533897 4.130284 2.395489 5.266917 17 H 1.810173 2.680074 4.567356 4.697588 4.820914 18 H 3.927970 4.433753 2.758735 1.773303 4.073990 19 O 2.736105 4.994697 4.754130 3.466640 5.825698 11 12 13 14 15 11 C 0.000000 12 H 3.402899 0.000000 13 H 2.161226 2.475159 0.000000 14 H 1.088232 4.300954 2.490445 0.000000 15 O 4.811640 4.915492 6.108932 5.758460 0.000000 16 S 5.433549 4.468060 6.239513 6.487127 1.681484 17 H 4.047961 5.518935 5.886865 4.738398 1.989433 18 H 4.761015 2.673713 4.809400 5.823158 3.578476 19 O 5.927583 5.094746 6.789129 6.942457 2.562188 16 17 18 19 16 S 0.000000 17 H 3.544983 0.000000 18 H 2.412096 4.860636 0.000000 19 O 1.466989 4.030977 2.665691 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 0.487339 1.636712 0.038541 2 6 0 -0.709572 0.727225 0.031233 3 6 0 -0.593928 -0.668001 -0.077194 4 6 0 0.705570 -1.390148 -0.185636 5 1 0 -2.067919 2.398457 0.233947 6 1 0 0.852189 1.818759 1.072103 7 6 0 -1.981084 1.315500 0.147668 8 6 0 -1.766186 -1.452454 -0.079114 9 1 0 0.710404 -2.024240 -1.095751 10 6 0 -3.021842 -0.861269 0.037975 11 6 0 -3.131709 0.529938 0.154964 12 1 0 -1.688544 -2.535054 -0.165695 13 1 0 -3.918024 -1.479912 0.040469 14 1 0 -4.111390 0.994202 0.249487 15 8 0 1.558807 1.108754 -0.748315 16 16 0 2.212962 -0.359274 -0.253982 17 1 0 0.286959 2.610093 -0.454669 18 1 0 0.810495 -2.088717 0.673550 19 8 0 2.664557 -0.230031 1.135771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2949085 0.7048184 0.5839988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8980417302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000283 -0.000185 -0.000125 Ang= -0.04 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) = -0.779027057055E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734058 -0.000474309 0.000036338 2 6 0.000171916 -0.000002985 0.000075881 3 6 0.000131119 -0.000032252 -0.000026764 4 6 -0.000085487 -0.000021037 0.000230610 5 1 0.000018672 -0.000002384 0.000004509 6 1 0.000049322 0.000070128 0.000102700 7 6 -0.000100299 -0.000008100 -0.000052137 8 6 -0.000132242 0.000082817 -0.000124282 9 1 0.000029373 -0.000001874 -0.000107620 10 6 0.000041644 0.000052809 0.000048727 11 6 0.000025640 -0.000078973 0.000005047 12 1 0.000008431 -0.000023090 0.000051665 13 1 -0.000016967 -0.000004770 0.000015809 14 1 -0.000010775 0.000006990 0.000010989 15 8 0.000596989 0.000417335 -0.000120520 16 16 -0.000071748 -0.000080995 -0.000179951 17 1 0.000062058 0.000192063 0.000031359 18 1 -0.000002975 0.000024398 -0.000124837 19 8 0.000019385 -0.000115772 0.000122477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734058 RMS 0.000170525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566250 RMS 0.000074619 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -9.68D-06 DEPred=-7.32D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 3.2264D+00 5.9480D-02 Trust test= 1.32D+00 RLast= 1.98D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00403 0.01023 0.01269 0.01646 0.01883 Eigenvalues --- 0.02076 0.02115 0.02136 0.02175 0.02294 Eigenvalues --- 0.02372 0.04603 0.05377 0.06936 0.07411 Eigenvalues --- 0.07751 0.11292 0.12091 0.12582 0.12691 Eigenvalues --- 0.15999 0.16001 0.16034 0.16079 0.16385 Eigenvalues --- 0.19412 0.21987 0.22390 0.22540 0.23969 Eigenvalues --- 0.24677 0.31138 0.31900 0.32566 0.33035 Eigenvalues --- 0.34566 0.34839 0.34956 0.35035 0.35680 Eigenvalues --- 0.36497 0.37742 0.40918 0.42584 0.44399 Eigenvalues --- 0.45095 0.45466 0.46098 0.57545 0.59059 Eigenvalues --- 0.65775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.15100932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05998 0.15494 -0.26647 0.05155 Iteration 1 RMS(Cart)= 0.00143331 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84077 0.00012 -0.00006 0.00024 0.00019 2.84096 R2 2.09964 -0.00008 -0.00050 -0.00002 -0.00052 2.09912 R3 2.70299 -0.00057 -0.00060 -0.00099 -0.00158 2.70140 R4 2.09656 0.00018 0.00054 0.00038 0.00091 2.09747 R5 2.65356 -0.00001 0.00006 0.00010 0.00016 2.65372 R6 2.65664 -0.00007 -0.00001 -0.00019 -0.00020 2.65645 R7 2.81687 0.00001 -0.00010 0.00006 -0.00004 2.81682 R8 2.66549 -0.00012 -0.00016 -0.00021 -0.00036 2.66513 R9 2.09615 -0.00008 -0.00020 -0.00002 -0.00022 2.09593 R10 3.45340 -0.00005 0.00072 -0.00065 0.00006 3.45346 R11 2.10194 0.00010 0.00002 0.00032 0.00034 2.10228 R12 2.05952 0.00000 0.00003 -0.00002 0.00001 2.05953 R13 2.63283 0.00003 0.00008 0.00006 0.00013 2.63296 R14 2.63200 0.00002 0.00000 0.00009 0.00008 2.63209 R15 2.05759 0.00002 0.00013 0.00000 0.00013 2.05772 R16 2.64644 -0.00005 -0.00009 -0.00005 -0.00015 2.64629 R17 2.05787 -0.00001 0.00001 -0.00002 -0.00001 2.05785 R18 2.05646 -0.00001 -0.00006 0.00001 -0.00004 2.05642 R19 3.17755 0.00020 0.00035 0.00087 0.00121 3.17876 R20 2.77221 -0.00015 -0.00004 -0.00023 -0.00028 2.77193 A1 1.94454 0.00000 0.00058 -0.00008 0.00049 1.94503 A2 1.95028 0.00003 0.00040 0.00025 0.00069 1.95097 A3 1.96583 -0.00003 -0.00073 -0.00019 -0.00093 1.96490 A4 1.90310 0.00004 0.00006 0.00073 0.00077 1.90387 A5 1.90614 -0.00007 -0.00072 -0.00087 -0.00160 1.90454 A6 1.78706 0.00003 0.00038 0.00020 0.00057 1.78763 A7 2.13642 -0.00002 0.00012 -0.00023 -0.00009 2.13633 A8 2.05620 0.00003 -0.00007 0.00024 0.00015 2.05635 A9 2.09054 -0.00001 -0.00005 -0.00001 -0.00006 2.09048 A10 2.16371 -0.00001 -0.00025 -0.00002 -0.00026 2.16345 A11 2.07630 0.00002 -0.00003 0.00006 0.00004 2.07635 A12 2.04316 -0.00001 0.00027 -0.00004 0.00022 2.04338 A13 1.91817 -0.00002 0.00022 -0.00015 0.00008 1.91825 A14 2.03592 -0.00002 0.00062 0.00010 0.00073 2.03665 A15 1.90742 0.00003 -0.00026 -0.00010 -0.00035 1.90707 A16 1.86313 0.00006 -0.00077 0.00055 -0.00022 1.86291 A17 1.84871 0.00000 0.00021 -0.00009 0.00011 1.84882 A18 1.88111 -0.00005 -0.00008 -0.00032 -0.00040 1.88071 A19 2.08797 0.00002 -0.00002 0.00016 0.00013 2.08810 A20 2.10767 -0.00001 0.00002 -0.00001 0.00002 2.10769 A21 2.08755 -0.00002 0.00000 -0.00015 -0.00015 2.08740 A22 2.10956 0.00000 0.00007 -0.00002 0.00006 2.10962 A23 2.08726 0.00002 -0.00022 0.00021 -0.00001 2.08725 A24 2.08633 -0.00002 0.00015 -0.00017 -0.00003 2.08631 A25 2.09372 -0.00001 -0.00001 -0.00003 -0.00004 2.09368 A26 2.09553 -0.00001 0.00007 -0.00011 -0.00004 2.09549 A27 2.09393 0.00002 -0.00006 0.00014 0.00008 2.09401 A28 2.08851 0.00000 -0.00004 0.00003 -0.00001 2.08850 A29 2.09832 -0.00001 0.00010 -0.00015 -0.00005 2.09827 A30 2.09635 0.00001 -0.00006 0.00013 0.00006 2.09641 A31 2.03975 0.00006 0.00112 -0.00014 0.00099 2.04074 A32 1.75442 -0.00002 -0.00063 0.00059 -0.00004 1.75438 A33 1.84231 -0.00005 0.00033 -0.00025 0.00008 1.84239 A34 1.89795 0.00002 0.00174 -0.00067 0.00107 1.89902 D1 -1.58595 -0.00005 -0.00233 0.00096 -0.00137 -1.58732 D2 1.54778 -0.00004 -0.00237 0.00081 -0.00156 1.54622 D3 0.54777 0.00003 -0.00154 0.00202 0.00048 0.54825 D4 -2.60169 0.00003 -0.00158 0.00187 0.00028 -2.60141 D5 2.54825 0.00006 -0.00126 0.00231 0.00105 2.54929 D6 -0.60121 0.00006 -0.00131 0.00216 0.00085 -0.60036 D7 -1.08831 0.00000 0.00128 0.00006 0.00133 -1.08698 D8 1.06898 0.00005 0.00233 0.00064 0.00297 1.07196 D9 3.08678 0.00000 0.00172 0.00004 0.00175 3.08853 D10 0.00759 -0.00001 0.00080 -0.00172 -0.00093 0.00667 D11 -3.13951 0.00002 0.00059 -0.00090 -0.00032 -3.13982 D12 -3.12599 -0.00001 0.00084 -0.00157 -0.00073 -3.12671 D13 0.01010 0.00001 0.00063 -0.00074 -0.00012 0.00998 D14 0.00524 0.00000 0.00012 0.00030 0.00043 0.00567 D15 -3.13558 -0.00003 -0.00047 -0.00035 -0.00082 -3.13640 D16 3.13919 0.00000 0.00008 0.00015 0.00023 3.13942 D17 -0.00164 -0.00003 -0.00051 -0.00050 -0.00101 -0.00265 D18 -2.17264 -0.00001 0.00015 -0.00065 -0.00050 -2.17314 D19 -0.04957 0.00004 -0.00023 0.00004 -0.00020 -0.04977 D20 2.08880 -0.00001 -0.00008 -0.00040 -0.00048 2.08832 D21 0.97437 -0.00003 0.00036 -0.00145 -0.00110 0.97327 D22 3.09743 0.00001 -0.00002 -0.00077 -0.00080 3.09663 D23 -1.04739 -0.00004 0.00013 -0.00120 -0.00108 -1.04846 D24 -0.01130 0.00002 -0.00028 0.00172 0.00145 -0.00985 D25 3.13841 -0.00004 -0.00056 -0.00126 -0.00182 3.13659 D26 3.12516 0.00004 -0.00048 0.00249 0.00202 3.12718 D27 -0.00831 -0.00001 -0.00076 -0.00049 -0.00125 -0.00956 D28 -0.35931 0.00006 0.00059 0.00134 0.00194 -0.35738 D29 1.61317 0.00006 0.00235 0.00076 0.00311 1.61628 D30 1.79241 0.00006 0.00072 0.00165 0.00236 1.79478 D31 -2.51829 0.00006 0.00247 0.00107 0.00354 -2.51475 D32 -2.51131 0.00006 0.00054 0.00166 0.00220 -2.50911 D33 -0.53883 0.00006 0.00229 0.00108 0.00337 -0.53545 D34 -0.00588 0.00002 0.00003 0.00078 0.00081 -0.00507 D35 3.13737 0.00003 0.00010 0.00101 0.00110 3.13847 D36 3.13648 -0.00001 -0.00057 0.00014 -0.00043 3.13605 D37 -0.00346 0.00000 -0.00050 0.00036 -0.00014 -0.00360 D38 0.00389 -0.00003 -0.00021 -0.00146 -0.00166 0.00223 D39 -3.13575 -0.00003 -0.00002 -0.00166 -0.00168 -3.13743 D40 3.13737 0.00002 0.00007 0.00153 0.00160 3.13897 D41 -0.00227 0.00002 0.00026 0.00132 0.00158 -0.00069 D42 0.00475 0.00001 0.00033 0.00019 0.00052 0.00527 D43 -3.13850 0.00000 0.00026 -0.00003 0.00023 -3.13827 D44 -3.13880 0.00002 0.00014 0.00040 0.00054 -3.13826 D45 0.00114 0.00000 0.00008 0.00017 0.00025 0.00139 D46 0.94634 0.00001 -0.00104 -0.00145 -0.00248 0.94386 D47 -0.98318 0.00007 -0.00170 -0.00121 -0.00290 -0.98608 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008256 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-1.890149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484371 1.601877 -0.354395 2 6 0 0.705178 0.686627 -0.268327 3 6 0 0.594176 -0.706562 -0.405190 4 6 0 -0.691212 -1.418857 -0.654780 5 1 0 2.050234 2.350199 0.051898 6 1 0 -0.653304 1.951445 -1.395143 7 6 0 1.966383 1.268547 -0.051974 8 6 0 1.758166 -1.497139 -0.309608 9 1 0 -0.853932 -2.189245 0.126356 10 6 0 3.003809 -0.912139 -0.094780 11 6 0 3.110886 0.478365 0.031828 12 1 0 1.683166 -2.578850 -0.409494 13 1 0 3.894567 -1.534882 -0.027004 14 1 0 4.083228 0.938359 0.196623 15 8 0 -1.674273 0.971881 0.125989 16 16 0 -2.202347 -0.392343 -0.704418 17 1 0 -0.393689 2.482720 0.314818 18 1 0 -0.624042 -1.970595 -1.618462 19 8 0 -2.393933 -0.042068 -2.115881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503369 0.000000 3 C 2.548477 1.404289 0.000000 4 C 3.042671 2.555839 1.490598 0.000000 5 H 2.673814 2.163143 3.416550 4.713884 0.000000 6 H 1.110807 2.171394 3.098583 3.450871 3.092256 7 C 2.491740 1.405730 2.430796 3.827313 1.089858 8 C 3.825556 2.424731 1.410326 2.474818 3.875306 9 H 3.839310 3.295032 2.139605 1.109121 5.389459 10 C 4.307561 2.805330 2.438226 3.771411 3.402009 11 C 3.786466 2.433289 2.815824 4.304281 2.151545 12 H 4.709536 3.411704 2.165959 2.653944 4.964186 13 H 5.396438 3.894295 3.423699 4.630004 4.301353 14 H 4.648316 3.419177 3.904027 5.392276 2.479376 15 O 1.429520 2.428712 2.871443 2.700303 3.972052 16 S 2.655348 3.131782 2.829985 1.827491 5.116443 17 H 1.109934 2.184838 3.415524 4.031246 2.461594 18 H 3.792088 3.263513 2.133979 1.112479 5.348935 19 O 3.074380 3.680889 3.506681 2.632418 5.492979 6 7 8 9 10 6 H 0.000000 7 C 3.022121 0.000000 8 C 4.345837 2.785453 0.000000 9 H 4.415939 4.465680 2.737175 0.000000 10 C 4.823436 2.415259 1.392840 4.069652 0.000000 11 C 4.286646 1.393304 2.418481 4.779630 1.400356 12 H 5.191740 3.874338 1.088899 2.622173 2.149667 13 H 5.891469 3.402606 2.155342 4.795826 1.088968 14 H 5.098510 2.156816 3.404973 5.844861 2.162038 15 O 2.077442 3.657056 4.250581 3.265835 5.048041 16 S 2.893091 4.534595 4.130631 2.395259 5.267438 17 H 1.809315 2.679308 4.567238 4.698361 4.820355 18 H 3.928502 4.433534 2.759016 1.773428 4.074707 19 O 2.742871 4.998978 4.756025 3.465487 5.829021 11 12 13 14 15 11 C 0.000000 12 H 3.402899 0.000000 13 H 2.161199 2.475170 0.000000 14 H 1.088210 4.300982 2.490486 0.000000 15 O 4.811463 4.915977 6.108948 5.758032 0.000000 16 S 5.434210 4.468221 6.239923 6.487766 1.682126 17 H 4.047168 5.518826 5.886179 4.737278 1.989519 18 H 4.761360 2.674842 4.810448 5.823654 3.578305 19 O 5.931824 5.096053 6.792432 6.947124 2.563588 16 17 18 19 16 S 0.000000 17 H 3.546276 0.000000 18 H 2.411930 4.860314 0.000000 19 O 1.466842 4.035322 2.664425 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 0.486479 1.637058 0.039678 2 6 0 -0.710314 0.727251 0.032061 3 6 0 -0.594195 -0.668034 -0.076220 4 6 0 0.705681 -1.389357 -0.185295 5 1 0 -2.069394 2.397947 0.234207 6 1 0 0.850407 1.820671 1.072991 7 6 0 -1.981974 1.315006 0.148256 8 6 0 -1.765998 -1.452823 -0.078081 9 1 0 0.710284 -2.023936 -1.094930 10 6 0 -3.022045 -0.862009 0.037195 11 6 0 -3.132439 0.529072 0.154269 12 1 0 -1.688015 -2.535340 -0.166264 13 1 0 -3.918020 -1.480944 0.038170 14 1 0 -4.112319 0.993104 0.247591 15 8 0 1.558014 1.110661 -0.746609 16 16 0 2.213132 -0.358605 -0.255058 17 1 0 0.284673 2.610886 -0.453156 18 1 0 0.811438 -2.087371 0.674474 19 8 0 2.668195 -0.232450 1.133692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2953272 0.7045129 0.5836753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8728826227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 -0.000090 -0.000113 Ang= -0.04 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) = -0.779047476952E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311575 -0.000120796 0.000115675 2 6 0.000110895 -0.000045022 -0.000041245 3 6 0.000004921 0.000108814 -0.000023560 4 6 -0.000089521 -0.000045299 0.000062981 5 1 0.000014934 -0.000000144 -0.000024239 6 1 0.000028655 0.000012291 -0.000041357 7 6 -0.000071534 0.000004455 0.000041631 8 6 -0.000104101 -0.000052233 0.000133060 9 1 0.000028741 -0.000039689 -0.000072005 10 6 0.000059569 0.000043483 -0.000026651 11 6 0.000014291 -0.000058210 -0.000007415 12 1 0.000032252 0.000011804 -0.000041666 13 1 -0.000011086 -0.000004596 -0.000000650 14 1 0.000000730 0.000012596 0.000003533 15 8 0.000202274 0.000069727 -0.000117723 16 16 0.000048156 0.000096457 0.000011351 17 1 -0.000003365 0.000038067 -0.000013839 18 1 -0.000004951 0.000032706 -0.000065772 19 8 0.000050716 -0.000064411 0.000107892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311575 RMS 0.000075695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240990 RMS 0.000038644 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.04D-06 DEPred=-1.89D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 3.2264D+00 3.3910D-02 Trust test= 1.08D+00 RLast= 1.13D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00405 0.01032 0.01363 0.01596 0.01890 Eigenvalues --- 0.02000 0.02081 0.02125 0.02144 0.02280 Eigenvalues --- 0.02307 0.04338 0.05831 0.06967 0.07338 Eigenvalues --- 0.07755 0.11293 0.12161 0.12470 0.12796 Eigenvalues --- 0.15983 0.16000 0.16031 0.16069 0.16355 Eigenvalues --- 0.20768 0.22004 0.22450 0.22597 0.24068 Eigenvalues --- 0.24859 0.30462 0.31814 0.32665 0.33230 Eigenvalues --- 0.34551 0.34839 0.34955 0.35040 0.35603 Eigenvalues --- 0.36489 0.37671 0.40714 0.42644 0.44327 Eigenvalues --- 0.44848 0.45341 0.46016 0.56397 0.58110 Eigenvalues --- 0.63922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.44766743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20533 0.01525 -0.40837 0.20034 -0.01254 Iteration 1 RMS(Cart)= 0.00083557 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84096 0.00007 0.00011 0.00010 0.00020 2.84116 R2 2.09912 0.00004 -0.00035 0.00024 -0.00010 2.09902 R3 2.70140 -0.00024 -0.00072 -0.00032 -0.00104 2.70036 R4 2.09747 0.00002 0.00041 0.00003 0.00044 2.09791 R5 2.65372 -0.00003 0.00007 -0.00007 0.00001 2.65373 R6 2.65645 -0.00003 -0.00011 -0.00005 -0.00016 2.65629 R7 2.81682 0.00001 0.00005 0.00002 0.00007 2.81689 R8 2.66513 -0.00001 -0.00008 -0.00005 -0.00013 2.66500 R9 2.09593 -0.00003 -0.00023 0.00003 -0.00020 2.09574 R10 3.45346 -0.00007 -0.00014 -0.00006 -0.00020 3.45326 R11 2.10228 0.00004 0.00024 0.00004 0.00028 2.10256 R12 2.05953 0.00000 -0.00001 0.00001 0.00000 2.05954 R13 2.63296 0.00003 0.00005 0.00010 0.00014 2.63311 R14 2.63209 0.00004 0.00007 0.00007 0.00014 2.63223 R15 2.05772 -0.00001 0.00008 -0.00006 0.00003 2.05775 R16 2.64629 -0.00003 -0.00001 -0.00012 -0.00013 2.64616 R17 2.05785 -0.00001 -0.00001 -0.00002 -0.00003 2.05783 R18 2.05642 0.00001 -0.00002 0.00002 0.00000 2.05642 R19 3.17876 -0.00007 0.00006 0.00024 0.00030 3.17906 R20 2.77193 -0.00013 -0.00016 -0.00010 -0.00026 2.77167 A1 1.94503 -0.00004 0.00039 -0.00044 -0.00005 1.94498 A2 1.95097 0.00001 -0.00018 0.00029 0.00011 1.95108 A3 1.96490 0.00002 -0.00020 -0.00003 -0.00023 1.96467 A4 1.90387 0.00003 0.00042 0.00020 0.00062 1.90449 A5 1.90454 -0.00001 -0.00059 -0.00023 -0.00081 1.90373 A6 1.78763 -0.00001 0.00013 0.00027 0.00040 1.78803 A7 2.13633 -0.00002 -0.00015 -0.00004 -0.00019 2.13614 A8 2.05635 0.00002 0.00015 0.00003 0.00019 2.05653 A9 2.09048 0.00000 0.00000 0.00001 0.00001 2.09049 A10 2.16345 0.00002 -0.00012 0.00012 0.00000 2.16345 A11 2.07635 0.00001 0.00004 -0.00001 0.00003 2.07638 A12 2.04338 -0.00003 0.00008 -0.00012 -0.00004 2.04334 A13 1.91825 0.00001 0.00005 0.00004 0.00008 1.91833 A14 2.03665 -0.00007 0.00003 -0.00001 0.00001 2.03666 A15 1.90707 0.00003 -0.00009 -0.00003 -0.00012 1.90696 A16 1.86291 0.00005 0.00035 0.00012 0.00047 1.86338 A17 1.84882 -0.00001 0.00004 -0.00009 -0.00005 1.84877 A18 1.88071 0.00000 -0.00037 -0.00003 -0.00040 1.88031 A19 2.08810 0.00001 0.00010 0.00004 0.00014 2.08824 A20 2.10769 0.00000 -0.00002 0.00001 -0.00001 2.10767 A21 2.08740 -0.00001 -0.00008 -0.00004 -0.00013 2.08727 A22 2.10962 -0.00001 -0.00003 0.00002 -0.00001 2.10961 A23 2.08725 0.00003 0.00009 0.00009 0.00018 2.08743 A24 2.08631 -0.00002 -0.00007 -0.00011 -0.00018 2.08613 A25 2.09368 -0.00001 -0.00003 -0.00001 -0.00004 2.09364 A26 2.09549 -0.00001 -0.00004 -0.00003 -0.00007 2.09543 A27 2.09401 0.00002 0.00007 0.00004 0.00011 2.09412 A28 2.08850 0.00000 0.00004 -0.00002 0.00002 2.08852 A29 2.09827 -0.00001 -0.00008 -0.00002 -0.00010 2.09816 A30 2.09641 0.00001 0.00005 0.00004 0.00008 2.09650 A31 2.04074 0.00001 -0.00015 0.00035 0.00020 2.04094 A32 1.75438 0.00007 -0.00014 0.00041 0.00027 1.75465 A33 1.84239 -0.00008 -0.00025 -0.00025 -0.00050 1.84189 A34 1.89902 -0.00002 0.00036 -0.00010 0.00026 1.89928 D1 -1.58732 0.00000 0.00022 -0.00040 -0.00018 -1.58750 D2 1.54622 -0.00001 -0.00014 -0.00004 -0.00018 1.54603 D3 0.54825 0.00002 0.00092 -0.00026 0.00066 0.54891 D4 -2.60141 0.00001 0.00055 0.00010 0.00066 -2.60075 D5 2.54929 0.00003 0.00084 0.00025 0.00109 2.55038 D6 -0.60036 0.00002 0.00048 0.00061 0.00109 -0.59927 D7 -1.08698 0.00002 -0.00091 0.00088 -0.00003 -1.08701 D8 1.07196 -0.00001 -0.00024 0.00066 0.00042 1.07238 D9 3.08853 -0.00001 -0.00066 0.00061 -0.00005 3.08848 D10 0.00667 0.00000 -0.00052 0.00067 0.00015 0.00682 D11 -3.13982 0.00000 -0.00004 0.00042 0.00038 -3.13944 D12 -3.12671 0.00000 -0.00015 0.00030 0.00015 -3.12656 D13 0.00998 0.00001 0.00033 0.00005 0.00038 0.01036 D14 0.00567 -0.00001 -0.00031 -0.00020 -0.00050 0.00517 D15 -3.13640 0.00001 0.00005 -0.00010 -0.00005 -3.13645 D16 3.13942 -0.00001 -0.00066 0.00016 -0.00050 3.13892 D17 -0.00265 0.00000 -0.00031 0.00025 -0.00006 -0.00270 D18 -2.17314 -0.00004 -0.00042 -0.00157 -0.00198 -2.17511 D19 -0.04977 -0.00001 0.00011 -0.00138 -0.00127 -0.05104 D20 2.08832 -0.00004 -0.00044 -0.00146 -0.00190 2.08642 D21 0.97327 -0.00004 -0.00089 -0.00132 -0.00220 0.97107 D22 3.09663 -0.00001 -0.00036 -0.00113 -0.00149 3.09514 D23 -1.04846 -0.00004 -0.00091 -0.00121 -0.00212 -1.05058 D24 -0.00985 -0.00002 -0.00028 -0.00036 -0.00064 -0.01050 D25 3.13659 0.00002 0.00013 0.00093 0.00105 3.13765 D26 3.12718 -0.00001 0.00016 -0.00059 -0.00043 3.12675 D27 -0.00956 0.00002 0.00057 0.00069 0.00126 -0.00830 D28 -0.35738 0.00004 0.00002 0.00161 0.00164 -0.35574 D29 1.61628 0.00002 0.00028 0.00158 0.00186 1.61815 D30 1.79478 0.00004 0.00038 0.00175 0.00213 1.79691 D31 -2.51475 0.00002 0.00064 0.00172 0.00236 -2.51239 D32 -2.50911 0.00005 0.00042 0.00169 0.00211 -2.50700 D33 -0.53545 0.00003 0.00068 0.00166 0.00234 -0.53311 D34 -0.00507 0.00000 0.00024 -0.00025 -0.00001 -0.00508 D35 3.13847 -0.00001 -0.00014 0.00004 -0.00010 3.13837 D36 3.13605 0.00001 0.00059 -0.00015 0.00044 3.13649 D37 -0.00360 0.00001 0.00021 0.00014 0.00035 -0.00325 D38 0.00223 0.00002 0.00021 0.00037 0.00058 0.00281 D39 -3.13743 0.00001 0.00000 0.00052 0.00052 -3.13691 D40 3.13897 -0.00002 -0.00020 -0.00092 -0.00111 3.13786 D41 -0.00069 -0.00002 -0.00041 -0.00076 -0.00117 -0.00186 D42 0.00527 -0.00001 -0.00019 -0.00006 -0.00025 0.00502 D43 -3.13827 0.00000 0.00019 -0.00035 -0.00016 -3.13843 D44 -3.13826 0.00000 0.00003 -0.00022 -0.00019 -3.13844 D45 0.00139 0.00000 0.00040 -0.00051 -0.00010 0.00129 D46 0.94386 0.00000 0.00048 -0.00144 -0.00097 0.94289 D47 -0.98608 0.00006 0.00069 -0.00131 -0.00062 -0.98670 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003019 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-6.634702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484490 1.601838 -0.354692 2 6 0 0.705263 0.686699 -0.268357 3 6 0 0.594217 -0.706496 -0.405151 4 6 0 -0.691172 -1.418755 -0.655062 5 1 0 2.050478 2.350230 0.051483 6 1 0 -0.653153 1.951394 -1.395430 7 6 0 1.966386 1.268547 -0.051880 8 6 0 1.758010 -1.497162 -0.308916 9 1 0 -0.853228 -2.190413 0.124807 10 6 0 3.003775 -0.912186 -0.094254 11 6 0 3.110889 0.478263 0.032194 12 1 0 1.683261 -2.578820 -0.409707 13 1 0 3.894442 -1.535032 -0.026456 14 1 0 4.083200 0.938322 0.197006 15 8 0 -1.673827 0.972380 0.126159 16 16 0 -2.202407 -0.392502 -0.703166 17 1 0 -0.393290 2.483423 0.313857 18 1 0 -0.624323 -1.968998 -1.619792 19 8 0 -2.395341 -0.043393 -2.114589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503478 0.000000 3 C 2.548443 1.404292 0.000000 4 C 3.042519 2.555877 1.490635 0.000000 5 H 2.674160 2.163154 3.416546 4.713926 0.000000 6 H 1.110754 2.171415 3.098543 3.450724 3.092288 7 C 2.491901 1.405646 2.430730 3.827276 1.089859 8 C 3.825533 2.424700 1.410258 2.474764 3.875287 9 H 3.840189 3.295640 2.139617 1.109015 5.390206 10 C 4.307684 2.805335 2.438224 3.771439 3.401966 11 C 3.786668 2.433273 2.815771 4.304262 2.151536 12 H 4.709572 3.411755 2.166017 2.654031 4.964179 13 H 5.396549 3.894287 3.423648 4.629959 4.301342 14 H 4.648485 3.419113 3.903975 5.392259 2.479238 15 O 1.428970 2.428441 2.871400 2.700638 3.971712 16 S 2.655196 3.131817 2.829932 1.827387 5.116552 17 H 1.110166 2.184950 3.415806 4.031691 2.461418 18 H 3.790897 3.262959 2.134035 1.112627 5.348220 19 O 3.074959 3.681759 3.507042 2.631736 5.494233 6 7 8 9 10 6 H 0.000000 7 C 3.022150 0.000000 8 C 4.345890 2.785433 0.000000 9 H 4.416528 4.466078 2.736289 0.000000 10 C 4.823513 2.415278 1.392914 4.069193 0.000000 11 C 4.286752 1.393379 2.418459 4.779606 1.400289 12 H 5.191658 3.874330 1.088912 2.621134 2.149637 13 H 5.891509 3.402661 2.155356 4.795079 1.088954 14 H 5.098549 2.156825 3.405003 5.844871 2.162029 15 O 2.077373 3.656578 4.250345 3.267513 5.047785 16 S 2.893660 4.534545 4.130449 2.395476 5.267369 17 H 1.808936 2.679134 4.567384 4.700215 4.820453 18 H 3.926913 4.433038 2.759808 1.773429 4.075195 19 O 2.744373 5.000062 4.756493 3.464492 5.829838 11 12 13 14 15 11 C 0.000000 12 H 3.402816 0.000000 13 H 2.161192 2.475015 0.000000 14 H 1.088212 4.300941 2.490591 0.000000 15 O 4.811080 4.916117 6.108685 5.757563 0.000000 16 S 5.434161 4.468167 6.239782 6.487700 1.682284 17 H 4.047131 5.519231 5.886292 4.737082 1.989537 18 H 4.761298 2.676029 4.811059 5.823576 3.577919 19 O 5.932906 5.096077 6.793133 6.948289 2.563850 16 17 18 19 16 S 0.000000 17 H 3.546574 0.000000 18 H 2.411616 4.859674 0.000000 19 O 1.466702 4.036131 2.662571 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 0.486487 1.637044 0.040307 2 6 0 -0.710475 0.727283 0.032417 3 6 0 -0.594196 -0.667993 -0.075850 4 6 0 0.705815 -1.389225 -0.184435 5 1 0 -2.069805 2.397770 0.234727 6 1 0 0.850028 1.820733 1.073685 7 6 0 -1.982141 1.314886 0.148305 8 6 0 -1.765861 -1.452863 -0.078468 9 1 0 0.710131 -2.025320 -1.092884 10 6 0 -3.022059 -0.862202 0.036827 11 6 0 -3.132591 0.528794 0.153964 12 1 0 -1.687852 -2.535473 -0.165650 13 1 0 -3.917896 -1.481312 0.037694 14 1 0 -4.112491 0.992815 0.247150 15 8 0 1.557512 1.111291 -0.746105 16 16 0 2.212994 -0.358361 -0.255652 17 1 0 0.284271 2.611447 -0.451745 18 1 0 0.812075 -2.085865 0.676577 19 8 0 2.669208 -0.233211 1.132664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956094 0.7044956 0.5836204 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8729373700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000033 -0.000031 Ang= -0.01 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) = -0.779057578434E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013056 0.000095365 0.000091909 2 6 0.000048468 -0.000014952 -0.000049063 3 6 -0.000040195 0.000057458 0.000039316 4 6 -0.000021991 -0.000041589 -0.000022910 5 1 0.000003239 -0.000002235 -0.000007552 6 1 0.000003641 -0.000015427 -0.000081839 7 6 -0.000012271 0.000005902 0.000021646 8 6 -0.000022334 -0.000050141 -0.000001854 9 1 0.000007656 -0.000055430 -0.000041858 10 6 0.000016983 0.000014203 0.000003420 11 6 -0.000003798 -0.000015616 -0.000002581 12 1 0.000011816 0.000015662 0.000012625 13 1 -0.000005231 -0.000004456 0.000003592 14 1 0.000002013 0.000008614 0.000002188 15 8 -0.000043899 -0.000081793 -0.000060453 16 16 0.000040159 0.000097023 0.000152023 17 1 -0.000021867 -0.000047325 -0.000035289 18 1 0.000011531 0.000043171 -0.000017976 19 8 0.000013022 -0.000008434 -0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152023 RMS 0.000042278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110524 RMS 0.000022819 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -1.01D-06 DEPred=-6.63D-07 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-03 DXNew= 3.2264D+00 2.3918D-02 Trust test= 1.52D+00 RLast= 7.97D-03 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00426 0.00649 0.01096 0.01376 0.01968 Eigenvalues --- 0.02000 0.02080 0.02121 0.02147 0.02297 Eigenvalues --- 0.02511 0.04224 0.06031 0.07112 0.07753 Eigenvalues --- 0.07918 0.11291 0.12111 0.12525 0.12955 Eigenvalues --- 0.15629 0.16000 0.16012 0.16042 0.16183 Eigenvalues --- 0.19934 0.21989 0.22509 0.22777 0.24042 Eigenvalues --- 0.24555 0.31494 0.32376 0.32850 0.33214 Eigenvalues --- 0.34839 0.34894 0.34958 0.35060 0.35554 Eigenvalues --- 0.37327 0.39171 0.41507 0.42729 0.44170 Eigenvalues --- 0.45241 0.45885 0.46485 0.57460 0.59869 Eigenvalues --- 0.65075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.91711814D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59197 -0.39086 -0.22304 -0.00326 0.02518 Iteration 1 RMS(Cart)= 0.00168816 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84116 0.00002 0.00017 0.00009 0.00026 2.84142 R2 2.09902 0.00007 -0.00016 0.00021 0.00005 2.09907 R3 2.70036 0.00002 -0.00088 -0.00023 -0.00111 2.69926 R4 2.09791 -0.00006 0.00042 -0.00009 0.00033 2.09824 R5 2.65373 0.00000 0.00001 0.00006 0.00006 2.65379 R6 2.65629 -0.00001 -0.00012 -0.00009 -0.00022 2.65607 R7 2.81689 0.00001 0.00005 0.00005 0.00010 2.81700 R8 2.66500 0.00002 -0.00014 -0.00002 -0.00016 2.66484 R9 2.09574 0.00001 -0.00021 0.00004 -0.00017 2.09557 R10 3.45326 -0.00001 -0.00017 0.00001 -0.00016 3.45310 R11 2.10256 -0.00001 0.00027 0.00001 0.00028 2.10284 R12 2.05954 0.00000 0.00000 -0.00001 -0.00001 2.05953 R13 2.63311 0.00000 0.00010 0.00005 0.00015 2.63325 R14 2.63223 0.00001 0.00010 0.00007 0.00017 2.63239 R15 2.05775 -0.00002 0.00004 -0.00005 -0.00002 2.05773 R16 2.64616 0.00000 -0.00009 -0.00004 -0.00014 2.64603 R17 2.05783 0.00000 -0.00002 0.00000 -0.00003 2.05780 R18 2.05642 0.00001 0.00000 0.00001 0.00001 2.05643 R19 3.17906 -0.00011 0.00012 0.00020 0.00032 3.17938 R20 2.77167 0.00000 -0.00022 0.00008 -0.00014 2.77152 A1 1.94498 -0.00003 0.00008 -0.00019 -0.00012 1.94487 A2 1.95108 -0.00001 0.00018 -0.00040 -0.00022 1.95086 A3 1.96467 0.00002 -0.00031 0.00018 -0.00012 1.96454 A4 1.90449 0.00002 0.00050 0.00036 0.00086 1.90535 A5 1.90373 0.00002 -0.00071 -0.00005 -0.00076 1.90297 A6 1.78803 -0.00002 0.00029 0.00013 0.00042 1.78845 A7 2.13614 -0.00001 -0.00009 -0.00031 -0.00040 2.13573 A8 2.05653 0.00001 0.00010 0.00024 0.00034 2.05687 A9 2.09049 0.00001 -0.00001 0.00008 0.00007 2.09056 A10 2.16345 0.00003 0.00000 0.00002 0.00003 2.16348 A11 2.07638 0.00000 0.00004 -0.00004 0.00000 2.07638 A12 2.04334 -0.00003 -0.00004 0.00001 -0.00003 2.04331 A13 1.91833 0.00002 0.00009 0.00006 0.00014 1.91848 A14 2.03666 -0.00005 0.00003 -0.00010 -0.00007 2.03659 A15 1.90696 0.00000 -0.00014 -0.00009 -0.00022 1.90673 A16 1.86338 0.00002 0.00047 0.00014 0.00061 1.86399 A17 1.84877 -0.00001 -0.00004 -0.00007 -0.00011 1.84866 A18 1.88031 0.00002 -0.00042 0.00007 -0.00035 1.87996 A19 2.08824 0.00000 0.00012 0.00006 0.00018 2.08842 A20 2.10767 0.00000 -0.00001 -0.00005 -0.00005 2.10762 A21 2.08727 0.00000 -0.00011 -0.00001 -0.00012 2.08715 A22 2.10961 -0.00001 0.00000 -0.00003 -0.00003 2.10958 A23 2.08743 0.00002 0.00013 0.00009 0.00023 2.08765 A24 2.08613 -0.00001 -0.00014 -0.00006 -0.00020 2.08593 A25 2.09364 0.00000 -0.00004 0.00003 -0.00001 2.09363 A26 2.09543 -0.00001 -0.00005 -0.00007 -0.00012 2.09531 A27 2.09412 0.00001 0.00009 0.00005 0.00013 2.09425 A28 2.08852 0.00000 0.00002 0.00001 0.00002 2.08854 A29 2.09816 -0.00001 -0.00008 -0.00007 -0.00015 2.09802 A30 2.09650 0.00001 0.00007 0.00006 0.00013 2.09662 A31 2.04094 0.00000 0.00041 -0.00050 -0.00010 2.04084 A32 1.75465 0.00006 0.00025 0.00007 0.00032 1.75497 A33 1.84189 -0.00004 -0.00046 -0.00014 -0.00059 1.84130 A34 1.89928 -0.00003 0.00029 -0.00031 -0.00002 1.89926 D1 -1.58750 0.00002 -0.00062 0.00147 0.00085 -1.58665 D2 1.54603 0.00002 -0.00062 0.00166 0.00104 1.54707 D3 0.54891 0.00001 0.00020 0.00151 0.00172 0.55062 D4 -2.60075 0.00001 0.00020 0.00171 0.00191 -2.59884 D5 2.55038 0.00000 0.00048 0.00154 0.00202 2.55240 D6 -0.59927 0.00000 0.00048 0.00173 0.00221 -0.59706 D7 -1.08701 0.00001 0.00047 -0.00168 -0.00121 -1.08822 D8 1.07238 -0.00003 0.00104 -0.00194 -0.00090 1.07148 D9 3.08848 -0.00001 0.00057 -0.00178 -0.00121 3.08727 D10 0.00682 0.00000 -0.00001 0.00057 0.00056 0.00738 D11 -3.13944 -0.00001 0.00035 0.00018 0.00053 -3.13892 D12 -3.12656 0.00000 -0.00001 0.00037 0.00036 -3.12620 D13 0.01036 0.00000 0.00035 -0.00002 0.00033 0.01069 D14 0.00517 0.00000 -0.00044 -0.00023 -0.00067 0.00450 D15 -3.13645 0.00000 -0.00039 -0.00023 -0.00062 -3.13707 D16 3.13892 0.00000 -0.00044 -0.00004 -0.00048 3.13844 D17 -0.00270 0.00000 -0.00039 -0.00004 -0.00043 -0.00313 D18 -2.17511 -0.00004 -0.00143 -0.00231 -0.00373 -2.17885 D19 -0.05104 -0.00004 -0.00070 -0.00214 -0.00285 -0.05389 D20 2.08642 -0.00004 -0.00135 -0.00220 -0.00355 2.08287 D21 0.97107 -0.00003 -0.00178 -0.00193 -0.00370 0.96736 D22 3.09514 -0.00003 -0.00106 -0.00176 -0.00282 3.09232 D23 -1.05058 -0.00003 -0.00170 -0.00182 -0.00352 -1.05411 D24 -0.01050 0.00001 -0.00014 0.00012 -0.00002 -0.01052 D25 3.13765 0.00000 0.00023 -0.00048 -0.00025 3.13739 D26 3.12675 0.00000 0.00019 -0.00024 -0.00005 3.12670 D27 -0.00830 -0.00001 0.00056 -0.00084 -0.00028 -0.00858 D28 -0.35574 0.00003 0.00123 0.00161 0.00284 -0.35290 D29 1.61815 0.00001 0.00149 0.00125 0.00275 1.62089 D30 1.79691 0.00004 0.00174 0.00173 0.00347 1.80038 D31 -2.51239 0.00001 0.00201 0.00137 0.00338 -2.50901 D32 -2.50700 0.00004 0.00173 0.00174 0.00347 -2.50353 D33 -0.53311 0.00002 0.00199 0.00139 0.00338 -0.52974 D34 -0.00508 0.00000 0.00021 0.00000 0.00021 -0.00487 D35 3.13837 0.00000 0.00022 0.00011 0.00033 3.13870 D36 3.13649 0.00001 0.00026 0.00000 0.00026 3.13675 D37 -0.00325 0.00000 0.00027 0.00011 0.00038 -0.00287 D38 0.00281 -0.00001 -0.00004 -0.00016 -0.00020 0.00261 D39 -3.13691 -0.00001 -0.00010 -0.00026 -0.00036 -3.13727 D40 3.13786 0.00000 -0.00040 0.00043 0.00003 3.13790 D41 -0.00186 0.00000 -0.00047 0.00034 -0.00013 -0.00199 D42 0.00502 0.00000 0.00000 0.00010 0.00010 0.00512 D43 -3.13843 0.00000 -0.00001 -0.00001 -0.00001 -3.13844 D44 -3.13844 0.00000 0.00007 0.00020 0.00027 -3.13818 D45 0.00129 0.00000 0.00006 0.00009 0.00015 0.00144 D46 0.94289 -0.00001 -0.00104 0.00016 -0.00088 0.94201 D47 -0.98670 0.00001 -0.00074 0.00038 -0.00036 -0.98706 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006175 0.001800 NO RMS Displacement 0.001688 0.001200 NO Predicted change in Energy=-7.189068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484613 1.601664 -0.355357 2 6 0 0.705534 0.686831 -0.268810 3 6 0 0.594376 -0.706401 -0.405468 4 6 0 -0.690995 -1.418583 -0.656020 5 1 0 2.050880 2.350329 0.050670 6 1 0 -0.653752 1.950255 -1.396372 7 6 0 1.966527 1.268618 -0.052150 8 6 0 1.757939 -1.497162 -0.308497 9 1 0 -0.851834 -2.192693 0.121540 10 6 0 3.003733 -0.912249 -0.093254 11 6 0 3.110941 0.478157 0.032777 12 1 0 1.683312 -2.578855 -0.408906 13 1 0 3.894164 -1.535309 -0.024562 14 1 0 4.083153 0.938276 0.198046 15 8 0 -1.672685 0.972676 0.127491 16 16 0 -2.202503 -0.392720 -0.700539 17 1 0 -0.392664 2.484536 0.311682 18 1 0 -0.624727 -1.965969 -1.622585 19 8 0 -2.398093 -0.044062 -2.111630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503615 0.000000 3 C 2.548311 1.404325 0.000000 4 C 3.042183 2.555972 1.490690 0.000000 5 H 2.674711 2.163157 3.416586 4.714020 0.000000 6 H 1.110782 2.171473 3.097989 3.449432 3.093384 7 C 2.492176 1.405533 2.430706 3.827288 1.089856 8 C 3.825436 2.424657 1.410173 2.474718 3.875307 9 H 3.841800 3.296882 2.139702 1.108925 5.391644 10 C 4.307785 2.805280 2.438207 3.771484 3.401920 11 C 3.786942 2.433205 2.815731 4.304275 2.151529 12 H 4.709512 3.411801 2.166075 2.654172 4.964189 13 H 5.396639 3.894218 3.423563 4.629908 4.301342 14 H 4.648744 3.418990 3.903941 5.392281 2.479062 15 O 1.428384 2.427897 2.871047 2.701060 3.970990 16 S 2.654782 3.131853 2.829840 1.827302 5.116630 17 H 1.110342 2.185121 3.416231 4.032343 2.461106 18 H 3.788602 3.261848 2.134033 1.112777 5.346876 19 O 3.074787 3.682756 3.507785 2.631025 5.495636 6 7 8 9 10 6 H 0.000000 7 C 3.022818 0.000000 8 C 4.345621 2.785456 0.000000 9 H 4.416709 4.466991 2.734888 0.000000 10 C 4.823821 2.415299 1.393002 4.068301 0.000000 11 C 4.287477 1.393458 2.418464 4.779635 1.400217 12 H 5.191320 3.874344 1.088904 2.618675 2.149587 13 H 5.891907 3.402728 2.155349 4.793538 1.088940 14 H 5.099465 2.156810 3.405078 5.844905 2.162046 15 O 2.077509 3.655641 4.249632 3.270076 5.046836 16 S 2.893501 4.534453 4.130205 2.395835 5.267219 17 H 1.808611 2.678919 4.567673 4.703559 4.820543 18 H 3.922860 4.432090 2.761106 1.773402 4.076138 19 O 2.744380 5.001450 4.757667 3.463320 5.831579 11 12 13 14 15 11 C 0.000000 12 H 3.402725 0.000000 13 H 2.161197 2.474789 0.000000 14 H 1.088218 4.300911 2.490761 0.000000 15 O 4.810052 4.915670 6.107612 5.756373 0.000000 16 S 5.434048 4.468086 6.239536 6.487563 1.682454 17 H 4.047047 5.519679 5.886349 4.736746 1.989497 18 H 4.761218 2.678747 4.812434 5.823527 3.577237 19 O 5.934699 5.097285 6.795011 6.950262 2.563911 16 17 18 19 16 S 0.000000 17 H 3.546649 0.000000 18 H 2.411361 4.858214 0.000000 19 O 1.466627 4.035840 2.660399 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 0.486701 1.636730 0.041464 2 6 0 -0.710655 0.727263 0.033332 3 6 0 -0.594221 -0.668045 -0.074772 4 6 0 0.705942 -1.389289 -0.182197 5 1 0 -2.070153 2.397662 0.235273 6 1 0 0.850445 1.819654 1.074937 7 6 0 -1.982278 1.314825 0.148518 8 6 0 -1.765776 -1.452923 -0.078338 9 1 0 0.709739 -2.028377 -1.088434 10 6 0 -3.022160 -0.862245 0.035904 11 6 0 -3.132781 0.528664 0.153137 12 1 0 -1.687903 -2.535526 -0.165627 13 1 0 -3.917917 -1.481446 0.035695 14 1 0 -4.112708 0.992808 0.245493 15 8 0 1.556360 1.111603 -0.746160 16 16 0 2.212712 -0.358214 -0.256780 17 1 0 0.284161 2.612046 -0.449042 18 1 0 0.812922 -2.083207 0.681114 19 8 0 2.671064 -0.233113 1.130757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2963324 0.7044637 0.5835557 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8757416671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000068 -0.000032 Ang= 0.01 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) = -0.779067368969E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384606 0.000312826 0.000028882 2 6 -0.000038112 0.000010613 -0.000076708 3 6 -0.000077701 0.000013264 0.000060939 4 6 0.000057941 -0.000028097 -0.000102551 5 1 -0.000009434 -0.000002036 0.000002223 6 1 -0.000028260 -0.000051739 -0.000083129 7 6 0.000041382 0.000004972 0.000026605 8 6 0.000047591 -0.000048652 0.000020459 9 1 -0.000019561 -0.000056483 -0.000019703 10 6 -0.000020467 -0.000012936 0.000004711 11 6 -0.000012652 0.000021899 -0.000001077 12 1 -0.000002972 0.000015221 0.000002710 13 1 0.000004961 -0.000000312 -0.000003483 14 1 0.000004419 -0.000000542 -0.000004157 15 8 -0.000322978 -0.000237670 -0.000006808 16 16 0.000022098 0.000090038 0.000258114 17 1 -0.000031709 -0.000112487 -0.000049088 18 1 0.000025180 0.000052448 0.000025603 19 8 -0.000024330 0.000029672 -0.000083542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384606 RMS 0.000099718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325953 RMS 0.000044278 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -9.79D-07 DEPred=-7.19D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.27D-02 DXMaxT set to 1.92D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00284 0.00421 0.01091 0.01387 0.01972 Eigenvalues --- 0.02016 0.02105 0.02127 0.02150 0.02326 Eigenvalues --- 0.02571 0.04307 0.05618 0.07109 0.07748 Eigenvalues --- 0.08218 0.11292 0.12079 0.12606 0.12923 Eigenvalues --- 0.15508 0.16000 0.16005 0.16049 0.16203 Eigenvalues --- 0.19281 0.21985 0.22501 0.22597 0.23927 Eigenvalues --- 0.24569 0.31426 0.32493 0.32704 0.33066 Eigenvalues --- 0.34778 0.34840 0.34960 0.35038 0.35732 Eigenvalues --- 0.37291 0.38909 0.41642 0.42492 0.44415 Eigenvalues --- 0.45233 0.45883 0.48397 0.57849 0.61090 Eigenvalues --- 0.87990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.30411748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70778 -0.36472 -0.39022 -0.00927 0.05643 Iteration 1 RMS(Cart)= 0.00283036 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84142 -0.00003 0.00025 0.00005 0.00030 2.84172 R2 2.09907 0.00007 0.00009 0.00016 0.00025 2.09932 R3 2.69926 0.00033 -0.00094 -0.00010 -0.00104 2.69822 R4 2.09824 -0.00012 0.00027 -0.00012 0.00015 2.09839 R5 2.65379 0.00002 0.00000 0.00004 0.00004 2.65383 R6 2.65607 0.00002 -0.00018 -0.00007 -0.00025 2.65583 R7 2.81700 -0.00001 0.00011 -0.00001 0.00010 2.81709 R8 2.66484 0.00005 -0.00012 -0.00002 -0.00015 2.66469 R9 2.09557 0.00003 -0.00019 0.00003 -0.00015 2.09541 R10 3.45310 0.00005 -0.00024 0.00001 -0.00023 3.45287 R11 2.10284 -0.00005 0.00029 0.00000 0.00029 2.10313 R12 2.05953 0.00000 -0.00001 -0.00001 -0.00001 2.05951 R13 2.63325 -0.00001 0.00013 0.00004 0.00018 2.63343 R14 2.63239 -0.00001 0.00015 0.00005 0.00020 2.63259 R15 2.05773 -0.00002 -0.00003 -0.00003 -0.00006 2.05767 R16 2.64603 0.00002 -0.00013 -0.00003 -0.00016 2.64587 R17 2.05780 0.00000 -0.00003 0.00000 -0.00003 2.05777 R18 2.05643 0.00000 0.00002 0.00001 0.00003 2.05646 R19 3.17938 -0.00014 0.00003 0.00031 0.00035 3.17972 R20 2.77152 0.00009 -0.00017 0.00006 -0.00011 2.77141 A1 1.94487 -0.00001 -0.00019 -0.00014 -0.00033 1.94454 A2 1.95086 -0.00003 -0.00014 -0.00016 -0.00030 1.95057 A3 1.96454 0.00003 -0.00008 0.00010 0.00002 1.96456 A4 1.90535 -0.00001 0.00072 0.00013 0.00085 1.90620 A5 1.90297 0.00004 -0.00060 -0.00003 -0.00063 1.90234 A6 1.78845 -0.00001 0.00033 0.00013 0.00046 1.78891 A7 2.13573 0.00000 -0.00029 -0.00023 -0.00052 2.13521 A8 2.05687 0.00000 0.00024 0.00019 0.00043 2.05730 A9 2.09056 0.00000 0.00005 0.00005 0.00010 2.09065 A10 2.16348 0.00003 0.00010 0.00001 0.00011 2.16358 A11 2.07638 -0.00001 0.00002 -0.00001 0.00000 2.07639 A12 2.04331 -0.00002 -0.00011 0.00000 -0.00011 2.04320 A13 1.91848 0.00003 0.00013 0.00006 0.00020 1.91867 A14 2.03659 0.00000 -0.00019 0.00011 -0.00009 2.03650 A15 1.90673 -0.00003 -0.00016 -0.00012 -0.00028 1.90645 A16 1.86399 -0.00003 0.00078 -0.00004 0.00073 1.86472 A17 1.84866 -0.00001 -0.00014 -0.00011 -0.00025 1.84841 A18 1.87996 0.00004 -0.00041 0.00009 -0.00032 1.87964 A19 2.08842 -0.00001 0.00016 0.00003 0.00019 2.08861 A20 2.10762 0.00000 -0.00004 -0.00003 -0.00007 2.10755 A21 2.08715 0.00001 -0.00012 0.00000 -0.00012 2.08703 A22 2.10958 0.00000 -0.00003 -0.00003 -0.00005 2.10953 A23 2.08765 0.00000 0.00024 0.00006 0.00031 2.08796 A24 2.08593 0.00001 -0.00022 -0.00004 -0.00025 2.08568 A25 2.09363 0.00001 -0.00002 0.00002 0.00000 2.09363 A26 2.09531 0.00000 -0.00011 -0.00005 -0.00016 2.09514 A27 2.09425 -0.00001 0.00013 0.00003 0.00016 2.09442 A28 2.08854 0.00000 0.00002 0.00000 0.00003 2.08857 A29 2.09802 0.00000 -0.00014 -0.00004 -0.00018 2.09783 A30 2.09662 0.00000 0.00012 0.00004 0.00016 2.09678 A31 2.04084 -0.00001 0.00004 0.00000 0.00003 2.04087 A32 1.75497 0.00002 0.00046 0.00034 0.00079 1.75576 A33 1.84130 0.00000 -0.00072 -0.00012 -0.00084 1.84046 A34 1.89926 -0.00003 -0.00014 -0.00043 -0.00056 1.89870 D1 -1.58665 0.00004 0.00040 0.00138 0.00178 -1.58487 D2 1.54707 0.00004 0.00063 0.00172 0.00236 1.54943 D3 0.55062 0.00000 0.00111 0.00133 0.00244 0.55306 D4 -2.59884 0.00000 0.00134 0.00167 0.00301 -2.59583 D5 2.55240 -0.00002 0.00139 0.00145 0.00284 2.55524 D6 -0.59706 -0.00002 0.00162 0.00179 0.00341 -0.59364 D7 -1.08822 0.00000 -0.00060 -0.00064 -0.00124 -1.08947 D8 1.07148 -0.00004 -0.00042 -0.00084 -0.00126 1.07022 D9 3.08727 -0.00001 -0.00064 -0.00076 -0.00140 3.08588 D10 0.00738 0.00000 0.00059 0.00068 0.00126 0.00864 D11 -3.13892 -0.00001 0.00065 0.00025 0.00090 -3.13802 D12 -3.12620 0.00000 0.00035 0.00033 0.00068 -3.12553 D13 0.01069 -0.00001 0.00042 -0.00011 0.00031 0.01100 D14 0.00450 0.00001 -0.00080 -0.00023 -0.00103 0.00347 D15 -3.13707 0.00001 -0.00059 -0.00024 -0.00083 -3.13790 D16 3.13844 0.00000 -0.00058 0.00010 -0.00047 3.13796 D17 -0.00313 0.00001 -0.00037 0.00010 -0.00027 -0.00341 D18 -2.17885 -0.00004 -0.00339 -0.00302 -0.00641 -2.18526 D19 -0.05389 -0.00006 -0.00238 -0.00295 -0.00533 -0.05922 D20 2.08287 -0.00003 -0.00320 -0.00286 -0.00606 2.07681 D21 0.96736 -0.00003 -0.00345 -0.00260 -0.00605 0.96131 D22 3.09232 -0.00005 -0.00245 -0.00253 -0.00498 3.08735 D23 -1.05411 -0.00002 -0.00327 -0.00243 -0.00570 -1.05981 D24 -0.01052 0.00001 -0.00024 0.00007 -0.00017 -0.01069 D25 3.13739 0.00001 0.00018 0.00010 0.00029 3.13768 D26 3.12670 0.00000 -0.00018 -0.00033 -0.00051 3.12619 D27 -0.00858 -0.00001 0.00025 -0.00030 -0.00005 -0.00863 D28 -0.35290 0.00003 0.00241 0.00297 0.00538 -0.34752 D29 1.62089 0.00000 0.00220 0.00259 0.00479 1.62569 D30 1.80038 0.00004 0.00307 0.00309 0.00616 1.80654 D31 -2.50901 0.00001 0.00286 0.00271 0.00558 -2.50343 D32 -2.50353 0.00003 0.00309 0.00298 0.00608 -2.49745 D33 -0.52974 0.00001 0.00289 0.00261 0.00549 -0.52424 D34 -0.00487 0.00000 0.00014 -0.00005 0.00009 -0.00478 D35 3.13870 -0.00001 0.00025 -0.00008 0.00017 3.13887 D36 3.13675 0.00000 0.00035 -0.00006 0.00029 3.13704 D37 -0.00287 0.00000 0.00045 -0.00008 0.00037 -0.00250 D38 0.00261 0.00000 0.00002 -0.00002 -0.00001 0.00261 D39 -3.13727 0.00000 -0.00012 0.00008 -0.00004 -3.13731 D40 3.13790 0.00000 -0.00041 -0.00006 -0.00046 3.13743 D41 -0.00199 0.00000 -0.00054 0.00004 -0.00050 -0.00249 D42 0.00512 0.00000 0.00004 0.00001 0.00005 0.00517 D43 -3.13844 0.00000 -0.00007 0.00004 -0.00003 -3.13847 D44 -3.13818 0.00000 0.00017 -0.00009 0.00008 -3.13809 D45 0.00144 0.00000 0.00006 -0.00006 0.00001 0.00145 D46 0.94201 -0.00004 -0.00093 -0.00139 -0.00233 0.93968 D47 -0.98706 -0.00003 -0.00029 -0.00126 -0.00155 -0.98861 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.010396 0.001800 NO RMS Displacement 0.002830 0.001200 NO Predicted change in Energy=-9.089747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484580 1.601563 -0.356568 2 6 0 0.706005 0.687079 -0.269586 3 6 0 0.594612 -0.706200 -0.405808 4 6 0 -0.690616 -1.418274 -0.657702 5 1 0 2.051521 2.350480 0.049647 6 1 0 -0.654605 1.948087 -1.398269 7 6 0 1.966826 1.268730 -0.052400 8 6 0 1.757819 -1.497182 -0.307483 9 1 0 -0.849555 -2.196479 0.116038 10 6 0 3.003659 -0.912380 -0.091526 11 6 0 3.111062 0.477988 0.033830 12 1 0 1.683370 -2.578868 -0.407761 13 1 0 3.893783 -1.535737 -0.021764 14 1 0 4.083174 0.938144 0.199672 15 8 0 -1.671158 0.973344 0.129322 16 16 0 -2.202714 -0.393248 -0.695993 17 1 0 -0.391694 2.486275 0.308031 18 1 0 -0.625154 -1.960937 -1.627155 19 8 0 -2.403064 -0.045046 -2.106468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503775 0.000000 3 C 2.548108 1.404348 0.000000 4 C 3.041800 2.556110 1.490742 0.000000 5 H 2.675387 2.163151 3.416623 4.714145 0.000000 6 H 1.110914 2.171480 3.096896 3.447046 3.095399 7 C 2.492526 1.405403 2.430682 3.827321 1.089848 8 C 3.825308 2.424612 1.410095 2.474614 3.875346 9 H 3.844695 3.298997 2.139830 1.108845 5.394022 10 C 4.307897 2.805208 2.438194 3.771493 3.401875 11 C 3.787278 2.433121 2.815689 4.304275 2.151535 12 H 4.709419 3.411853 2.166167 2.654291 4.964194 13 H 5.396740 3.894131 3.423470 4.629787 4.301361 14 H 4.649076 3.418846 3.903913 5.392298 2.478874 15 O 1.427835 2.427340 2.870705 2.701982 3.970036 16 S 2.654517 3.132024 2.829696 1.827179 5.116886 17 H 1.110421 2.185336 3.416763 4.033299 2.460590 18 H 3.784912 3.259903 2.133983 1.112928 5.344583 19 O 3.074745 3.684624 3.509336 2.630050 5.498245 6 7 8 9 10 6 H 0.000000 7 C 3.024035 0.000000 8 C 4.345053 2.785502 0.000000 9 H 4.416850 4.468562 2.732541 0.000000 10 C 4.824184 2.415325 1.393108 4.066848 0.000000 11 C 4.288630 1.393551 2.418483 4.779751 1.400133 12 H 5.190429 3.874357 1.088872 2.614631 2.149500 13 H 5.892336 3.402813 2.155334 4.791119 1.088926 14 H 5.100976 2.156794 3.405187 5.845055 2.162080 15 O 2.077749 3.654477 4.248785 3.274596 5.045656 16 S 2.893386 4.534473 4.129822 2.396263 5.266991 17 H 1.808377 2.678609 4.568062 4.709000 4.820677 18 H 3.915830 4.430459 2.763180 1.773291 4.077489 19 O 2.744310 5.004113 4.760041 3.461444 5.834803 11 12 13 14 15 11 C 0.000000 12 H 3.402598 0.000000 13 H 2.161211 2.474477 0.000000 14 H 1.088232 4.300861 2.490982 0.000000 15 O 4.808755 4.915233 6.106298 5.754870 0.000000 16 S 5.433959 4.467847 6.239161 6.487465 1.682638 17 H 4.046938 5.520319 5.886481 4.736339 1.989453 18 H 4.760939 2.682917 4.814443 5.823257 3.576219 19 O 5.938016 5.099491 6.798414 6.953865 2.563506 16 17 18 19 16 S 0.000000 17 H 3.546760 0.000000 18 H 2.411101 4.855630 0.000000 19 O 1.466569 4.035220 2.657319 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 0.486815 1.636357 0.043484 2 6 0 -0.711005 0.727242 0.034878 3 6 0 -0.594311 -0.668082 -0.073044 4 6 0 0.706045 -1.389424 -0.178186 5 1 0 -2.070793 2.397532 0.235701 6 1 0 0.851023 1.817606 1.077231 7 6 0 -1.982638 1.314750 0.148635 8 6 0 -1.765733 -1.453010 -0.078254 9 1 0 0.709092 -2.033575 -1.080736 10 6 0 -3.022377 -0.862334 0.034426 11 6 0 -3.133179 0.528473 0.151693 12 1 0 -1.687973 -2.535621 -0.165134 13 1 0 -3.918007 -1.481692 0.032907 14 1 0 -4.113179 0.992745 0.242808 15 8 0 1.554857 1.112149 -0.745950 16 16 0 2.212223 -0.358154 -0.258766 17 1 0 0.284027 2.612872 -0.444707 18 1 0 0.814023 -2.078743 0.688871 19 8 0 2.674458 -0.232713 1.127390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2975712 0.7043623 0.5833998 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8754597636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000112 -0.000049 Ang= 0.02 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) = -0.779081351595E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740976 0.000482684 -0.000131760 2 6 -0.000158678 0.000046060 -0.000058723 3 6 -0.000100373 -0.000063162 0.000079841 4 6 0.000154126 -0.000007280 -0.000155565 5 1 -0.000022744 -0.000000461 0.000015605 6 1 -0.000064652 -0.000089880 -0.000036193 7 6 0.000107084 -0.000000915 0.000020628 8 6 0.000140532 -0.000018096 -0.000003534 9 1 -0.000053559 -0.000050384 0.000000061 10 6 -0.000068095 -0.000048961 0.000007099 11 6 -0.000024145 0.000072120 0.000002883 12 1 -0.000027571 0.000003261 0.000014548 13 1 0.000016144 0.000005515 -0.000003200 14 1 0.000004275 -0.000014041 -0.000009815 15 8 -0.000567226 -0.000413147 0.000071201 16 16 0.000001910 0.000139238 0.000348969 17 1 -0.000037643 -0.000150558 -0.000043894 18 1 0.000040064 0.000061828 0.000058637 19 8 -0.000080423 0.000046178 -0.000176787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740976 RMS 0.000171586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601813 RMS 0.000075869 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.40D-06 DEPred=-9.09D-07 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 3.2264D+00 6.4142D-02 Trust test= 1.54D+00 RLast= 2.14D-02 DXMaxT set to 1.92D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00406 0.01131 0.01389 0.01969 Eigenvalues --- 0.02022 0.02105 0.02144 0.02151 0.02310 Eigenvalues --- 0.02598 0.04442 0.05258 0.07060 0.07746 Eigenvalues --- 0.08282 0.11289 0.12130 0.12578 0.12935 Eigenvalues --- 0.15692 0.15999 0.16002 0.16056 0.16269 Eigenvalues --- 0.19650 0.21986 0.22446 0.22540 0.23939 Eigenvalues --- 0.24656 0.30929 0.32278 0.32621 0.33179 Eigenvalues --- 0.34716 0.34840 0.34958 0.35035 0.35829 Eigenvalues --- 0.37336 0.39161 0.41722 0.42528 0.44517 Eigenvalues --- 0.45233 0.45886 0.49338 0.57978 0.61091 Eigenvalues --- 1.20061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.91250588D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47008 -1.05849 -0.68327 0.14762 0.12407 Iteration 1 RMS(Cart)= 0.00713909 RMS(Int)= 0.00003186 Iteration 2 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84172 -0.00011 0.00047 0.00003 0.00050 2.84223 R2 2.09932 0.00002 0.00048 0.00010 0.00058 2.09990 R3 2.69822 0.00060 -0.00150 -0.00008 -0.00158 2.69664 R4 2.09839 -0.00015 0.00012 -0.00011 0.00002 2.09841 R5 2.65383 0.00004 0.00007 0.00002 0.00008 2.65391 R6 2.65583 0.00006 -0.00038 -0.00009 -0.00047 2.65536 R7 2.81709 -0.00002 0.00017 -0.00003 0.00014 2.81723 R8 2.66469 0.00007 -0.00020 -0.00004 -0.00024 2.66445 R9 2.09541 0.00004 -0.00021 0.00001 -0.00020 2.09521 R10 3.45287 0.00012 -0.00036 0.00004 -0.00032 3.45255 R11 2.10313 -0.00008 0.00042 0.00005 0.00047 2.10360 R12 2.05951 0.00000 -0.00003 -0.00001 -0.00003 2.05948 R13 2.63343 -0.00004 0.00026 0.00006 0.00032 2.63375 R14 2.63259 -0.00004 0.00032 0.00005 0.00037 2.63296 R15 2.05767 0.00000 -0.00012 -0.00003 -0.00015 2.05752 R16 2.64587 0.00004 -0.00024 -0.00005 -0.00029 2.64558 R17 2.05777 0.00001 -0.00004 0.00000 -0.00004 2.05773 R18 2.05646 0.00000 0.00005 0.00001 0.00006 2.05652 R19 3.17972 -0.00019 0.00041 0.00028 0.00069 3.18042 R20 2.77141 0.00019 -0.00011 0.00001 -0.00011 2.77131 A1 1.94454 0.00003 -0.00058 -0.00001 -0.00059 1.94395 A2 1.95057 -0.00005 -0.00064 -0.00043 -0.00108 1.94949 A3 1.96456 0.00001 0.00015 0.00014 0.00030 1.96486 A4 1.90620 -0.00004 0.00134 0.00024 0.00159 1.90779 A5 1.90234 0.00005 -0.00082 -0.00005 -0.00086 1.90147 A6 1.78891 0.00000 0.00067 0.00012 0.00080 1.78971 A7 2.13521 0.00002 -0.00087 -0.00038 -0.00126 2.13395 A8 2.05730 -0.00002 0.00070 0.00033 0.00104 2.05834 A9 2.09065 0.00000 0.00018 0.00005 0.00023 2.09089 A10 2.16358 0.00001 0.00020 -0.00004 0.00013 2.16371 A11 2.07639 -0.00002 -0.00001 -0.00001 -0.00001 2.07638 A12 2.04320 0.00001 -0.00019 0.00005 -0.00012 2.04308 A13 1.91867 0.00003 0.00032 0.00014 0.00047 1.91914 A14 2.03650 0.00005 -0.00026 0.00016 -0.00013 2.03637 A15 1.90645 -0.00005 -0.00043 -0.00017 -0.00059 1.90586 A16 1.86472 -0.00009 0.00123 -0.00008 0.00116 1.86589 A17 1.84841 0.00000 -0.00041 -0.00014 -0.00056 1.84785 A18 1.87964 0.00005 -0.00045 0.00005 -0.00039 1.87925 A19 2.08861 -0.00002 0.00030 0.00004 0.00034 2.08895 A20 2.10755 0.00000 -0.00013 -0.00004 -0.00017 2.10737 A21 2.08703 0.00002 -0.00017 0.00000 -0.00016 2.08687 A22 2.10953 0.00000 -0.00010 -0.00003 -0.00013 2.10939 A23 2.08796 -0.00003 0.00050 0.00008 0.00058 2.08854 A24 2.08568 0.00002 -0.00041 -0.00005 -0.00045 2.08523 A25 2.09363 0.00002 0.00001 0.00002 0.00003 2.09366 A26 2.09514 0.00001 -0.00027 -0.00005 -0.00032 2.09482 A27 2.09442 -0.00002 0.00026 0.00003 0.00028 2.09470 A28 2.08857 0.00000 0.00004 0.00000 0.00005 2.08862 A29 2.09783 0.00001 -0.00030 -0.00004 -0.00034 2.09749 A30 2.09678 -0.00002 0.00025 0.00003 0.00029 2.09707 A31 2.04087 -0.00001 -0.00017 -0.00008 -0.00026 2.04061 A32 1.75576 -0.00003 0.00122 0.00052 0.00171 1.75747 A33 1.84046 0.00005 -0.00136 -0.00032 -0.00168 1.83877 A34 1.89870 0.00000 -0.00104 -0.00045 -0.00149 1.89721 D1 -1.58487 0.00006 0.00319 0.00256 0.00575 -1.57912 D2 1.54943 0.00006 0.00414 0.00305 0.00719 1.55662 D3 0.55306 -0.00001 0.00405 0.00256 0.00661 0.55967 D4 -2.59583 -0.00001 0.00500 0.00305 0.00804 -2.58779 D5 2.55524 -0.00004 0.00458 0.00253 0.00710 2.56235 D6 -0.59364 -0.00004 0.00553 0.00301 0.00854 -0.58511 D7 -1.08947 -0.00002 -0.00249 -0.00147 -0.00395 -1.09342 D8 1.07022 -0.00005 -0.00271 -0.00160 -0.00431 1.06591 D9 3.08588 -0.00001 -0.00275 -0.00149 -0.00424 3.08164 D10 0.00864 0.00000 0.00216 0.00100 0.00316 0.01179 D11 -3.13802 -0.00002 0.00147 0.00049 0.00197 -3.13605 D12 -3.12553 0.00000 0.00119 0.00050 0.00169 -3.12383 D13 0.01100 -0.00002 0.00051 0.00000 0.00051 0.01151 D14 0.00347 0.00001 -0.00171 -0.00035 -0.00206 0.00141 D15 -3.13790 0.00001 -0.00136 -0.00038 -0.00174 -3.13964 D16 3.13796 0.00001 -0.00079 0.00012 -0.00067 3.13730 D17 -0.00341 0.00001 -0.00044 0.00009 -0.00035 -0.00376 D18 -2.18526 -0.00003 -0.01036 -0.00518 -0.01553 -2.20079 D19 -0.05922 -0.00008 -0.00864 -0.00504 -0.01369 -0.07291 D20 2.07681 -0.00002 -0.00979 -0.00499 -0.01478 2.06203 D21 0.96131 -0.00002 -0.00969 -0.00468 -0.01437 0.94695 D22 3.08735 -0.00007 -0.00797 -0.00455 -0.01252 3.07483 D23 -1.05981 -0.00001 -0.00912 -0.00450 -0.01362 -1.07342 D24 -0.01069 0.00001 -0.00027 -0.00002 -0.00029 -0.01098 D25 3.13768 0.00000 0.00026 -0.00001 0.00024 3.13792 D26 3.12619 0.00000 -0.00091 -0.00049 -0.00140 3.12479 D27 -0.00863 -0.00001 -0.00038 -0.00048 -0.00086 -0.00949 D28 -0.34752 0.00002 0.00839 0.00503 0.01342 -0.33410 D29 1.62569 0.00002 0.00729 0.00463 0.01191 1.63760 D30 1.80654 0.00003 0.00961 0.00526 0.01488 1.82142 D31 -2.50343 0.00003 0.00851 0.00487 0.01337 -2.49006 D32 -2.49745 0.00001 0.00951 0.00509 0.01461 -2.48284 D33 -0.52424 0.00001 0.00841 0.00469 0.01310 -0.51114 D34 -0.00478 0.00000 0.00012 -0.00015 -0.00003 -0.00481 D35 3.13887 -0.00001 0.00027 0.00004 0.00031 3.13918 D36 3.13704 0.00000 0.00047 -0.00019 0.00028 3.13732 D37 -0.00250 -0.00001 0.00062 0.00001 0.00063 -0.00187 D38 0.00261 0.00000 -0.00004 -0.00004 -0.00009 0.00252 D39 -3.13731 0.00000 -0.00014 -0.00006 -0.00020 -3.13752 D40 3.13743 0.00001 -0.00056 -0.00005 -0.00061 3.13682 D41 -0.00249 0.00001 -0.00067 -0.00006 -0.00073 -0.00322 D42 0.00517 0.00000 0.00012 0.00013 0.00025 0.00542 D43 -3.13847 0.00000 -0.00003 -0.00007 -0.00010 -3.13857 D44 -3.13809 0.00000 0.00022 0.00014 0.00036 -3.13773 D45 0.00145 0.00000 0.00007 -0.00005 0.00002 0.00147 D46 0.93968 -0.00004 -0.00322 -0.00215 -0.00538 0.93430 D47 -0.98861 -0.00008 -0.00190 -0.00187 -0.00377 -0.99238 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.026040 0.001800 NO RMS Displacement 0.007139 0.001200 NO Predicted change in Energy=-1.833777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484256 1.601241 -0.359872 2 6 0 0.707264 0.687663 -0.271582 3 6 0 0.595308 -0.705721 -0.406710 4 6 0 -0.689558 -1.417331 -0.662177 5 1 0 2.053019 2.350815 0.047729 6 1 0 -0.657280 1.941657 -1.403420 7 6 0 1.967688 1.268996 -0.052852 8 6 0 1.757714 -1.497235 -0.305097 9 1 0 -0.844217 -2.205381 0.102259 10 6 0 3.003577 -0.912698 -0.087302 11 6 0 3.111460 0.477624 0.036463 12 1 0 1.683492 -2.578926 -0.404629 13 1 0 3.893012 -1.536692 -0.014836 14 1 0 4.083357 0.937760 0.203809 15 8 0 -1.667255 0.974639 0.134303 16 16 0 -2.203249 -0.394494 -0.684652 17 1 0 -0.389394 2.490478 0.298395 18 1 0 -0.626031 -1.948417 -1.638431 19 8 0 -2.415961 -0.046640 -2.093343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504041 0.000000 3 C 2.547495 1.404391 0.000000 4 C 3.040611 2.556301 1.490816 0.000000 5 H 2.676894 2.163121 3.416702 4.714300 0.000000 6 H 1.111222 2.171529 3.093707 3.439954 3.101446 7 C 2.493326 1.405155 2.430669 3.827347 1.089830 8 C 3.824916 2.424530 1.409966 2.474475 3.875459 9 H 3.851429 3.304020 2.140154 1.108740 5.399618 10 C 4.308035 2.805025 2.438159 3.771522 3.401810 11 C 3.787977 2.432933 2.815621 4.304263 2.151574 12 H 4.709026 3.411938 2.166343 2.654618 4.964224 13 H 5.396865 3.893927 3.423292 4.629605 4.301418 14 H 4.649842 3.418560 3.903876 5.392319 2.478580 15 O 1.426999 2.425992 2.869756 2.704032 3.967594 16 S 2.653937 3.132535 2.829494 1.827008 5.117511 17 H 1.110430 2.185789 3.417967 4.035315 2.459211 18 H 3.775565 3.254976 2.133799 1.113175 5.338899 19 O 3.074397 3.689518 3.513810 2.628212 5.504885 6 7 8 9 10 6 H 0.000000 7 C 3.027699 0.000000 8 C 4.343326 2.785633 0.000000 9 H 4.415873 4.472378 2.727169 0.000000 10 C 4.825078 2.415376 1.393303 4.063555 0.000000 11 C 4.291859 1.393722 2.418544 4.780190 1.399982 12 H 5.187722 3.874405 1.088793 2.604953 2.149334 13 H 5.893406 3.402970 2.155298 4.785624 1.088906 14 H 5.105354 2.156768 3.405408 5.845565 2.162144 15 O 2.078405 3.651642 4.246604 3.284957 5.042601 16 S 2.892101 4.534654 4.129082 2.396978 5.266535 17 H 1.808077 2.677914 4.569039 4.721908 4.821059 18 H 3.897291 4.426419 2.768317 1.773030 4.080780 19 O 2.742676 5.011075 4.766719 3.457052 5.843428 11 12 13 14 15 11 C 0.000000 12 H 3.402374 0.000000 13 H 2.161232 2.473898 0.000000 14 H 1.088263 4.300771 2.491375 0.000000 15 O 4.805488 4.913835 6.102917 5.751151 0.000000 16 S 5.433849 4.467315 6.238402 6.487347 1.683003 17 H 4.046747 5.521770 5.886867 4.735544 1.989378 18 H 4.760229 2.693270 4.819474 5.822560 3.573652 19 O 5.946705 5.105853 6.807612 6.963267 2.562415 16 17 18 19 16 S 0.000000 17 H 3.546761 0.000000 18 H 2.410806 4.848822 0.000000 19 O 1.466513 4.032908 2.650953 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 0.487025 1.635235 0.048811 2 6 0 -0.711889 0.727135 0.038780 3 6 0 -0.594646 -0.668223 -0.068665 4 6 0 0.706176 -1.389721 -0.167833 5 1 0 -2.072252 2.397340 0.236062 6 1 0 0.853177 1.811352 1.083088 7 6 0 -1.983585 1.314639 0.148731 8 6 0 -1.765848 -1.453211 -0.077866 9 1 0 0.707730 -2.046100 -1.061404 10 6 0 -3.023020 -0.862449 0.030821 11 6 0 -3.134209 0.528176 0.148067 12 1 0 -1.688291 -2.535805 -0.164158 13 1 0 -3.918447 -1.482048 0.026038 14 1 0 -4.114407 0.992719 0.235982 15 8 0 1.551032 1.113051 -0.745884 16 16 0 2.211035 -0.358133 -0.263688 17 1 0 0.284063 2.614654 -0.433473 18 1 0 0.816431 -2.067689 0.708159 19 8 0 2.683395 -0.231023 1.118839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3009120 0.7040346 0.5829879 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8720304642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 -0.000291 -0.000113 Ang= 0.04 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) = -0.779112470445E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001314470 0.000721997 -0.000464290 2 6 -0.000373343 0.000115896 -0.000009620 3 6 -0.000117447 -0.000217007 0.000088043 4 6 0.000321395 0.000027583 -0.000211237 5 1 -0.000044690 0.000003945 0.000036830 6 1 -0.000128477 -0.000149817 0.000090991 7 6 0.000221864 -0.000013472 0.000006774 8 6 0.000295743 0.000052168 -0.000018140 9 1 -0.000111396 -0.000030223 0.000020525 10 6 -0.000150818 -0.000118485 0.000007563 11 6 -0.000044953 0.000165222 0.000022183 12 1 -0.000071567 -0.000025930 0.000023479 13 1 0.000036440 0.000017322 -0.000005925 14 1 0.000003010 -0.000039393 -0.000024480 15 8 -0.000959209 -0.000721297 0.000185389 16 16 -0.000037122 0.000259447 0.000499271 17 1 -0.000034345 -0.000176214 -0.000018312 18 1 0.000064018 0.000077490 0.000099879 19 8 -0.000183573 0.000050769 -0.000328922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314470 RMS 0.000299292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047874 RMS 0.000134142 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -3.11D-06 DEPred=-1.83D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.2264D+00 1.5784D-01 Trust test= 1.70D+00 RLast= 5.26D-02 DXMaxT set to 1.92D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00046 0.00427 0.01117 0.01395 0.01968 Eigenvalues --- 0.02019 0.02099 0.02143 0.02154 0.02311 Eigenvalues --- 0.02601 0.04396 0.05236 0.07050 0.07741 Eigenvalues --- 0.08264 0.11285 0.12173 0.12501 0.13077 Eigenvalues --- 0.15782 0.15997 0.16001 0.16058 0.16361 Eigenvalues --- 0.20120 0.21989 0.22387 0.22537 0.23964 Eigenvalues --- 0.24767 0.30586 0.32154 0.32638 0.33262 Eigenvalues --- 0.34686 0.34840 0.34957 0.35035 0.35864 Eigenvalues --- 0.37358 0.39207 0.41775 0.42555 0.44562 Eigenvalues --- 0.45231 0.45901 0.49932 0.58020 0.61276 Eigenvalues --- 1.64573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.62675516D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.06550 5.88362 -5.41541 -0.63370 1.09999 Iteration 1 RMS(Cart)= 0.01059752 RMS(Int)= 0.00007379 Iteration 2 RMS(Cart)= 0.00008351 RMS(Int)= 0.00003008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84223 -0.00023 0.00068 0.00002 0.00072 2.84295 R2 2.09990 -0.00011 0.00078 0.00029 0.00107 2.10097 R3 2.69664 0.00105 -0.00200 -0.00008 -0.00206 2.69458 R4 2.09841 -0.00015 0.00008 -0.00030 -0.00022 2.09819 R5 2.65391 0.00008 0.00011 0.00001 0.00010 2.65401 R6 2.65536 0.00012 -0.00050 -0.00018 -0.00069 2.65467 R7 2.81723 -0.00005 0.00023 -0.00002 0.00019 2.81742 R8 2.66445 0.00011 -0.00028 -0.00003 -0.00032 2.66413 R9 2.09521 0.00005 -0.00027 0.00014 -0.00013 2.09508 R10 3.45255 0.00026 -0.00055 0.00001 -0.00056 3.45198 R11 2.10360 -0.00012 0.00054 0.00004 0.00057 2.10417 R12 2.05948 0.00000 -0.00004 -0.00001 -0.00005 2.05943 R13 2.63375 -0.00008 0.00034 0.00012 0.00047 2.63423 R14 2.63296 -0.00009 0.00042 0.00012 0.00054 2.63350 R15 2.05752 0.00003 -0.00018 -0.00009 -0.00027 2.05725 R16 2.64558 0.00008 -0.00031 -0.00011 -0.00041 2.64517 R17 2.05773 0.00002 -0.00005 0.00000 -0.00005 2.05768 R18 2.05652 -0.00002 0.00007 0.00002 0.00010 2.05662 R19 3.18042 -0.00028 0.00059 0.00073 0.00133 3.18175 R20 2.77131 0.00035 -0.00009 0.00000 -0.00009 2.77122 A1 1.94395 0.00013 -0.00097 -0.00015 -0.00111 1.94284 A2 1.94949 -0.00009 -0.00047 -0.00122 -0.00175 1.94774 A3 1.96486 -0.00002 0.00012 0.00057 0.00071 1.96557 A4 1.90779 -0.00011 0.00164 0.00061 0.00227 1.91006 A5 1.90147 0.00006 -0.00105 0.00003 -0.00103 1.90044 A6 1.78971 0.00002 0.00091 0.00022 0.00115 1.79086 A7 2.13395 0.00005 -0.00101 -0.00093 -0.00201 2.13194 A8 2.05834 -0.00004 0.00079 0.00079 0.00164 2.05998 A9 2.09089 -0.00002 0.00023 0.00014 0.00037 2.09125 A10 2.16371 -0.00004 0.00039 -0.00015 0.00013 2.16384 A11 2.07638 -0.00004 -0.00001 -0.00003 -0.00002 2.07636 A12 2.04308 0.00007 -0.00038 0.00017 -0.00012 2.04296 A13 1.91914 0.00003 0.00038 0.00020 0.00061 1.91975 A14 2.03637 0.00016 -0.00031 0.00014 -0.00032 2.03605 A15 1.90586 -0.00010 -0.00062 -0.00018 -0.00076 1.90510 A16 1.86589 -0.00018 0.00174 -0.00021 0.00157 1.86746 A17 1.84785 0.00002 -0.00061 -0.00024 -0.00086 1.84699 A18 1.87925 0.00005 -0.00060 0.00026 -0.00030 1.87895 A19 2.08895 -0.00005 0.00039 0.00008 0.00048 2.08942 A20 2.10737 0.00001 -0.00016 -0.00009 -0.00027 2.10710 A21 2.08687 0.00004 -0.00023 0.00002 -0.00020 2.08667 A22 2.10939 0.00002 -0.00012 -0.00008 -0.00022 2.10917 A23 2.08854 -0.00008 0.00067 0.00018 0.00086 2.08940 A24 2.08523 0.00006 -0.00056 -0.00010 -0.00064 2.08459 A25 2.09366 0.00003 0.00001 0.00006 0.00007 2.09373 A26 2.09482 0.00002 -0.00038 -0.00010 -0.00048 2.09434 A27 2.09470 -0.00005 0.00037 0.00004 0.00041 2.09511 A28 2.08862 0.00000 0.00005 0.00001 0.00007 2.08869 A29 2.09749 0.00004 -0.00042 -0.00007 -0.00049 2.09700 A30 2.09707 -0.00004 0.00036 0.00006 0.00042 2.09749 A31 2.04061 0.00000 0.00024 -0.00109 -0.00090 2.03971 A32 1.75747 -0.00012 0.00186 0.00071 0.00243 1.75990 A33 1.83877 0.00012 -0.00178 -0.00048 -0.00225 1.83652 A34 1.89721 0.00006 -0.00168 -0.00101 -0.00266 1.89455 D1 -1.57912 0.00010 0.00326 0.00627 0.00954 -1.56958 D2 1.55662 0.00009 0.00468 0.00700 0.01168 1.56830 D3 0.55967 -0.00002 0.00435 0.00608 0.01042 0.57009 D4 -2.58779 -0.00003 0.00577 0.00680 0.01257 -2.57522 D5 2.56235 -0.00007 0.00526 0.00593 0.01119 2.57353 D6 -0.58511 -0.00007 0.00668 0.00666 0.01333 -0.57177 D7 -1.09342 -0.00007 -0.00187 -0.00463 -0.00648 -1.09990 D8 1.06591 -0.00005 -0.00226 -0.00522 -0.00748 1.05843 D9 3.08164 -0.00002 -0.00233 -0.00483 -0.00714 3.07450 D10 0.01179 -0.00001 0.00287 0.00161 0.00448 0.01627 D11 -3.13605 -0.00003 0.00195 0.00061 0.00256 -3.13349 D12 -3.12383 -0.00001 0.00143 0.00087 0.00229 -3.12154 D13 0.01151 -0.00002 0.00050 -0.00013 0.00037 0.01188 D14 0.00141 0.00002 -0.00232 -0.00038 -0.00270 -0.00129 D15 -3.13964 0.00002 -0.00213 -0.00007 -0.00221 3.14134 D16 3.13730 0.00002 -0.00094 0.00032 -0.00062 3.13668 D17 -0.00376 0.00002 -0.00076 0.00064 -0.00012 -0.00388 D18 -2.20079 -0.00002 -0.01329 -0.00939 -0.02266 -2.22345 D19 -0.07291 -0.00011 -0.01088 -0.00941 -0.02028 -0.09319 D20 2.06203 -0.00001 -0.01241 -0.00911 -0.02154 2.04049 D21 0.94695 0.00000 -0.01238 -0.00841 -0.02077 0.92617 D22 3.07483 -0.00010 -0.00997 -0.00843 -0.01840 3.05643 D23 -1.07342 0.00001 -0.01150 -0.00814 -0.01965 -1.09307 D24 -0.01098 0.00002 0.00013 -0.00041 -0.00029 -0.01127 D25 3.13792 -0.00001 0.00015 0.00027 0.00042 3.13834 D26 3.12479 0.00000 -0.00074 -0.00133 -0.00207 3.12272 D27 -0.00949 -0.00002 -0.00071 -0.00066 -0.00137 -0.01086 D28 -0.33410 0.00000 0.01095 0.00874 0.01970 -0.31440 D29 1.63760 0.00006 0.00926 0.00776 0.01701 1.65461 D30 1.82142 0.00001 0.01263 0.00893 0.02155 1.84297 D31 -2.49006 0.00007 0.01094 0.00794 0.01886 -2.47120 D32 -2.48284 -0.00002 0.01248 0.00868 0.02118 -2.46166 D33 -0.51114 0.00004 0.01079 0.00769 0.01849 -0.49265 D34 -0.00481 0.00000 0.00039 -0.00061 -0.00022 -0.00503 D35 3.13918 -0.00001 0.00049 -0.00006 0.00043 3.13961 D36 3.13732 -0.00001 0.00058 -0.00030 0.00028 3.13760 D37 -0.00187 -0.00002 0.00067 0.00026 0.00093 -0.00095 D38 0.00252 -0.00001 -0.00049 0.00044 -0.00005 0.00247 D39 -3.13752 0.00000 -0.00042 0.00019 -0.00023 -3.13775 D40 3.13682 0.00002 -0.00051 -0.00023 -0.00075 3.13607 D41 -0.00322 0.00002 -0.00044 -0.00049 -0.00093 -0.00415 D42 0.00542 0.00000 0.00023 0.00007 0.00030 0.00572 D43 -3.13857 0.00001 0.00014 -0.00048 -0.00035 -3.13892 D44 -3.13773 -0.00001 0.00016 0.00032 0.00049 -3.13724 D45 0.00147 0.00000 0.00006 -0.00023 -0.00017 0.00130 D46 0.93430 -0.00005 -0.00503 -0.00252 -0.00761 0.92669 D47 -0.99238 -0.00015 -0.00331 -0.00197 -0.00529 -0.99767 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.038511 0.001800 NO RMS Displacement 0.010599 0.001200 NO Predicted change in Energy=-1.985040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483816 1.600610 -0.364966 2 6 0 0.709152 0.688506 -0.274491 3 6 0 0.596347 -0.705016 -0.408036 4 6 0 -0.687998 -1.415848 -0.668812 5 1 0 2.055128 2.351255 0.045585 6 1 0 -0.661529 1.930982 -1.411552 7 6 0 1.968938 1.269366 -0.053195 8 6 0 1.757592 -1.497315 -0.301770 9 1 0 -0.836465 -2.218075 0.081879 10 6 0 3.003470 -0.913148 -0.081253 11 6 0 3.112038 0.477083 0.040460 12 1 0 1.683711 -2.578981 -0.400273 13 1 0 3.891916 -1.538057 -0.005012 14 1 0 4.083596 0.937174 0.210222 15 8 0 -1.661352 0.976460 0.142054 16 16 0 -2.203781 -0.396402 -0.667816 17 1 0 -0.386277 2.496815 0.283185 18 1 0 -0.627404 -1.929938 -1.654648 19 8 0 -2.434576 -0.048132 -2.073507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504424 0.000000 3 C 2.546471 1.404444 0.000000 4 C 3.038591 2.556526 1.490916 0.000000 5 H 2.679227 2.163062 3.416812 4.714464 0.000000 6 H 1.111787 2.171502 3.088329 3.428357 3.111287 7 C 2.494579 1.404789 2.430658 3.827358 1.089803 8 C 3.824270 2.424414 1.409795 2.474322 3.875651 9 H 3.860879 3.311215 2.140634 1.108670 5.407532 10 C 4.308206 2.804735 2.438104 3.771588 3.401730 11 C 3.789043 2.432644 2.815530 4.304246 2.151652 12 H 4.708333 3.412046 2.166602 2.655183 4.964269 13 H 5.397020 3.893609 3.423034 4.629382 4.301522 14 H 4.651047 3.418137 3.903836 5.392358 2.478187 15 O 1.425911 2.423987 2.868304 2.707039 3.963785 16 S 2.652933 3.133195 2.829036 1.826710 5.118288 17 H 1.110313 2.186537 3.419803 4.038102 2.457254 18 H 3.761472 3.247686 2.133552 1.113477 5.330608 19 O 3.072935 3.696230 3.520196 2.625709 5.514078 6 7 8 9 10 6 H 0.000000 7 C 3.033517 0.000000 8 C 4.340159 2.785853 0.000000 9 H 4.413118 4.477809 2.719525 0.000000 10 C 4.826074 2.415453 1.393589 4.058885 0.000000 11 C 4.296740 1.393973 2.418655 4.780823 1.399765 12 H 5.182914 3.874479 1.088652 2.591141 2.149078 13 H 5.894612 3.403202 2.155241 4.777820 1.088880 14 H 5.112144 2.156738 3.405755 5.846287 2.162249 15 O 2.079530 3.647317 4.243315 3.299866 5.037962 16 S 2.889359 4.534769 4.127769 2.397934 5.265601 17 H 1.807778 2.677092 4.570713 4.740609 4.821934 18 H 3.868716 4.420542 2.775905 1.772641 4.085668 19 O 2.738389 5.020796 4.776343 3.450840 5.855739 11 12 13 14 15 11 C 0.000000 12 H 3.402042 0.000000 13 H 2.161264 2.473039 0.000000 14 H 1.088314 4.300639 2.491954 0.000000 15 O 4.800516 4.911693 6.097804 5.745487 0.000000 16 S 5.433467 4.466299 6.237004 6.486948 1.683707 17 H 4.046781 5.524098 5.887799 4.734719 1.989275 18 H 4.759261 2.708499 4.826917 5.821649 3.569922 19 O 5.958996 5.115192 6.820780 6.976590 2.560542 16 17 18 19 16 S 0.000000 17 H 3.546608 0.000000 18 H 2.410505 4.838334 0.000000 19 O 1.466466 4.028186 2.642443 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 0.487595 1.633325 0.056946 2 6 0 -0.713100 0.726977 0.044536 3 6 0 -0.595115 -0.668427 -0.062183 4 6 0 0.706351 -1.390139 -0.152450 5 1 0 -2.074185 2.397206 0.235902 6 1 0 0.856893 1.800776 1.092151 7 6 0 -1.984841 1.314590 0.148543 8 6 0 -1.766014 -1.453471 -0.077130 9 1 0 0.705779 -2.064169 -1.032695 10 6 0 -3.023897 -0.862487 0.025618 11 6 0 -3.135604 0.527906 0.142548 12 1 0 -1.688821 -2.536023 -0.162487 13 1 0 -3.919039 -1.482399 0.016194 14 1 0 -4.116067 0.992919 0.225514 15 8 0 1.545377 1.114201 -0.746068 16 16 0 2.209125 -0.358387 -0.270890 17 1 0 0.284811 2.617251 -0.415878 18 1 0 0.819839 -2.051354 0.736227 19 8 0 2.696191 -0.227907 1.106160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3058504 0.7036032 0.5824420 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8714530750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000311 -0.000421 -0.000146 Ang= 0.06 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) = -0.779132264987E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002079532 0.001011002 -0.001008340 2 6 -0.000689694 0.000227649 0.000086372 3 6 -0.000110383 -0.000464667 0.000072813 4 6 0.000563853 0.000063698 -0.000238081 5 1 -0.000074526 0.000010959 0.000064140 6 1 -0.000220441 -0.000226459 0.000330978 7 6 0.000388206 -0.000030916 -0.000022960 8 6 0.000510697 0.000176414 -0.000028966 9 1 -0.000189590 0.000015671 0.000027837 10 6 -0.000268747 -0.000219591 0.000006286 11 6 -0.000077574 0.000299962 0.000064007 12 1 -0.000136693 -0.000079613 0.000032909 13 1 0.000065187 0.000035732 -0.000009014 14 1 -0.000001535 -0.000078185 -0.000050784 15 8 -0.001476068 -0.001181850 0.000316046 16 16 -0.000105415 0.000486592 0.000710289 17 1 -0.000015211 -0.000176453 0.000039069 18 1 0.000093188 0.000097787 0.000140431 19 8 -0.000334787 0.000032270 -0.000533032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079532 RMS 0.000484287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641608 RMS 0.000219617 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -1.98D-06 DEPred=-1.99D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 3.2264D+00 2.3186D-01 Trust test= 9.97D-01 RLast= 7.73D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00043 0.00433 0.01131 0.01411 0.01969 Eigenvalues --- 0.02020 0.02093 0.02139 0.02156 0.02302 Eigenvalues --- 0.02610 0.04377 0.05276 0.07031 0.07711 Eigenvalues --- 0.08036 0.11282 0.12189 0.12458 0.13152 Eigenvalues --- 0.15761 0.15996 0.16001 0.16059 0.16343 Eigenvalues --- 0.20564 0.21993 0.22359 0.22540 0.23998 Eigenvalues --- 0.24861 0.30406 0.32085 0.32658 0.33329 Eigenvalues --- 0.34640 0.34840 0.34956 0.35033 0.35880 Eigenvalues --- 0.37316 0.38799 0.41419 0.42576 0.44547 Eigenvalues --- 0.45231 0.45909 0.49774 0.57871 0.60609 Eigenvalues --- 1.17478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.80576244D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.12666 -6.47199 5.34830 0.00000 -1.00297 Iteration 1 RMS(Cart)= 0.00311661 RMS(Int)= 0.00005174 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00005137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84295 -0.00041 -0.00008 0.00016 0.00005 2.84300 R2 2.10097 -0.00034 0.00005 0.00051 0.00056 2.10153 R3 2.69458 0.00164 0.00034 0.00017 0.00048 2.69506 R4 2.09819 -0.00012 -0.00006 -0.00050 -0.00056 2.09763 R5 2.65401 0.00015 -0.00004 0.00006 0.00006 2.65407 R6 2.65467 0.00021 0.00010 -0.00013 -0.00002 2.65465 R7 2.81742 -0.00009 0.00000 -0.00004 0.00000 2.81742 R8 2.66413 0.00014 0.00006 0.00002 0.00010 2.66423 R9 2.09508 0.00003 0.00026 -0.00014 0.00012 2.09520 R10 3.45198 0.00046 -0.00019 0.00012 -0.00004 3.45194 R11 2.10417 -0.00016 -0.00025 0.00023 -0.00002 2.10415 R12 2.05943 0.00001 0.00001 -0.00004 -0.00002 2.05941 R13 2.63423 -0.00014 -0.00007 0.00006 -0.00002 2.63420 R14 2.63350 -0.00017 -0.00008 0.00013 0.00004 2.63354 R15 2.05725 0.00009 0.00000 -0.00016 -0.00016 2.05710 R16 2.64517 0.00014 0.00008 -0.00006 -0.00001 2.64517 R17 2.05768 0.00003 0.00001 -0.00001 0.00000 2.05768 R18 2.05662 -0.00004 0.00000 0.00005 0.00005 2.05667 R19 3.18175 -0.00043 0.00050 -0.00085 -0.00037 3.18137 R20 2.77122 0.00057 0.00002 0.00010 0.00012 2.77134 A1 1.94284 0.00028 -0.00025 -0.00023 -0.00049 1.94235 A2 1.94774 -0.00015 0.00046 -0.00082 -0.00027 1.94747 A3 1.96557 -0.00007 0.00010 0.00036 0.00043 1.96600 A4 1.91006 -0.00022 -0.00035 0.00028 -0.00009 1.90997 A5 1.90044 0.00007 0.00018 0.00044 0.00063 1.90107 A6 1.79086 0.00006 -0.00013 0.00002 -0.00015 1.79071 A7 2.13194 0.00011 0.00030 -0.00066 -0.00023 2.13171 A8 2.05998 -0.00007 -0.00026 0.00051 0.00015 2.06014 A9 2.09125 -0.00004 -0.00006 0.00015 0.00008 2.09134 A10 2.16384 -0.00012 -0.00015 0.00014 0.00018 2.16402 A11 2.07636 -0.00006 0.00002 -0.00002 -0.00004 2.07631 A12 2.04296 0.00017 0.00013 -0.00013 -0.00014 2.04281 A13 1.91975 0.00003 -0.00038 0.00069 0.00025 1.92000 A14 2.03605 0.00032 -0.00028 -0.00027 -0.00030 2.03575 A15 1.90510 -0.00016 0.00044 -0.00046 -0.00009 1.90500 A16 1.86746 -0.00031 -0.00036 0.00077 0.00033 1.86779 A17 1.84699 0.00005 0.00025 -0.00061 -0.00034 1.84665 A18 1.87895 0.00005 0.00038 -0.00016 0.00015 1.87910 A19 2.08942 -0.00008 -0.00009 0.00012 0.00002 2.08944 A20 2.10710 0.00001 0.00005 -0.00013 -0.00006 2.10704 A21 2.08667 0.00006 0.00004 0.00001 0.00004 2.08670 A22 2.10917 0.00004 0.00002 -0.00013 -0.00007 2.10910 A23 2.08940 -0.00015 -0.00015 0.00035 0.00019 2.08959 A24 2.08459 0.00011 0.00013 -0.00023 -0.00012 2.08446 A25 2.09373 0.00005 -0.00001 0.00007 0.00006 2.09379 A26 2.09434 0.00004 0.00008 -0.00018 -0.00010 2.09425 A27 2.09511 -0.00009 -0.00007 0.00011 0.00004 2.09515 A28 2.08869 0.00000 -0.00002 0.00005 0.00003 2.08871 A29 2.09700 0.00007 0.00008 -0.00018 -0.00009 2.09691 A30 2.09749 -0.00007 -0.00006 0.00012 0.00006 2.09756 A31 2.03971 0.00004 -0.00083 0.00116 0.00041 2.04013 A32 1.75990 -0.00027 -0.00115 0.00226 0.00133 1.76124 A33 1.83652 0.00023 0.00107 -0.00181 -0.00074 1.83578 A34 1.89455 0.00017 0.00021 -0.00143 -0.00127 1.89328 D1 -1.56958 0.00013 -0.00209 0.00429 0.00220 -1.56739 D2 1.56830 0.00013 -0.00298 0.00638 0.00339 1.57169 D3 0.57009 -0.00005 -0.00239 0.00390 0.00153 0.57162 D4 -2.57522 -0.00006 -0.00328 0.00599 0.00272 -2.57250 D5 2.57353 -0.00012 -0.00220 0.00362 0.00143 2.57496 D6 -0.57177 -0.00012 -0.00309 0.00571 0.00263 -0.56915 D7 -1.09990 -0.00015 0.00090 -0.00074 0.00013 -1.09977 D8 1.05843 -0.00005 0.00064 -0.00139 -0.00075 1.05768 D9 3.07450 -0.00003 0.00064 -0.00076 -0.00015 3.07435 D10 0.01627 -0.00003 -0.00236 0.00459 0.00223 0.01850 D11 -3.13349 -0.00004 -0.00168 0.00279 0.00111 -3.13238 D12 -3.12154 -0.00002 -0.00145 0.00246 0.00101 -3.12053 D13 0.01188 -0.00003 -0.00077 0.00067 -0.00010 0.01178 D14 -0.00129 0.00004 0.00148 -0.00271 -0.00122 -0.00251 D15 3.14134 0.00002 0.00142 -0.00240 -0.00097 3.14037 D16 3.13668 0.00004 0.00062 -0.00067 -0.00005 3.13663 D17 -0.00388 0.00002 0.00057 -0.00036 0.00020 -0.00368 D18 -2.22345 0.00001 0.00913 -0.01639 -0.00728 -2.23073 D19 -0.09319 -0.00015 0.00814 -0.01499 -0.00687 -0.10005 D20 2.04049 0.00002 0.00880 -0.01578 -0.00696 2.03353 D21 0.92617 0.00002 0.00846 -0.01462 -0.00619 0.91999 D22 3.05643 -0.00014 0.00746 -0.01322 -0.00577 3.05066 D23 -1.09307 0.00003 0.00813 -0.01401 -0.00587 -1.09894 D24 -0.01127 0.00003 0.00046 -0.00048 -0.00002 -0.01129 D25 3.13834 -0.00001 -0.00013 0.00065 0.00052 3.13886 D26 3.12272 0.00002 0.00110 -0.00215 -0.00106 3.12166 D27 -0.01086 -0.00002 0.00051 -0.00102 -0.00052 -0.01138 D28 -0.31440 -0.00002 -0.00816 0.01499 0.00681 -0.30759 D29 1.65461 0.00013 -0.00804 0.01371 0.00569 1.66030 D30 1.84297 -0.00001 -0.00914 0.01633 0.00719 1.85016 D31 -2.47120 0.00014 -0.00902 0.01505 0.00607 -2.46513 D32 -2.46166 -0.00008 -0.00885 0.01592 0.00702 -2.45464 D33 -0.49265 0.00008 -0.00873 0.01464 0.00591 -0.48675 D34 -0.00503 0.00000 -0.00004 -0.00014 -0.00017 -0.00520 D35 3.13961 -0.00002 0.00005 -0.00030 -0.00025 3.13936 D36 3.13760 -0.00002 -0.00010 0.00017 0.00008 3.13768 D37 -0.00095 -0.00004 -0.00001 0.00001 0.00000 -0.00095 D38 0.00247 -0.00001 0.00006 -0.00002 0.00004 0.00252 D39 -3.13775 0.00000 -0.00002 0.00026 0.00023 -3.13752 D40 3.13607 0.00003 0.00065 -0.00114 -0.00049 3.13558 D41 -0.00415 0.00004 0.00057 -0.00086 -0.00030 -0.00445 D42 0.00572 0.00000 -0.00027 0.00033 0.00005 0.00577 D43 -3.13892 0.00001 -0.00036 0.00049 0.00013 -3.13879 D44 -3.13724 -0.00001 -0.00019 0.00005 -0.00014 -3.13738 D45 0.00130 0.00001 -0.00027 0.00021 -0.00006 0.00125 D46 0.92669 -0.00005 0.00397 -0.00795 -0.00389 0.92281 D47 -0.99767 -0.00024 0.00323 -0.00646 -0.00322 -1.00089 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.012018 0.001800 NO RMS Displacement 0.003117 0.001200 NO Predicted change in Energy=-2.254391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483324 1.600842 -0.366330 2 6 0 0.709699 0.688798 -0.275559 3 6 0 0.596554 -0.704811 -0.408223 4 6 0 -0.687455 -1.415534 -0.670934 5 1 0 2.055802 2.351429 0.044541 6 1 0 -0.662264 1.928530 -1.413863 7 6 0 1.969411 1.269500 -0.053492 8 6 0 1.757532 -1.497389 -0.300413 9 1 0 -0.834209 -2.222106 0.075520 10 6 0 3.003367 -0.913319 -0.079278 11 6 0 3.112203 0.476963 0.041570 12 1 0 1.683709 -2.578999 -0.398659 13 1 0 3.891586 -1.538431 -0.002068 14 1 0 4.083755 0.936997 0.211691 15 8 0 -1.660316 0.977294 0.143398 16 16 0 -2.203885 -0.397124 -0.662651 17 1 0 -0.385454 2.498106 0.279794 18 1 0 -0.627610 -1.924416 -1.659502 19 8 0 -2.440409 -0.048991 -2.067490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504449 0.000000 3 C 2.546356 1.404475 0.000000 4 C 3.038582 2.556673 1.490913 0.000000 5 H 2.679432 2.163053 3.416870 4.714591 0.000000 6 H 1.112081 2.171394 3.087138 3.425688 3.113465 7 C 2.494707 1.404779 2.430736 3.827477 1.089790 8 C 3.824241 2.424456 1.409848 2.474256 3.875739 9 H 3.864360 3.313649 2.140858 1.108733 5.410207 10 C 4.308181 2.804679 2.438120 3.771530 3.401734 11 C 3.789104 2.432586 2.815563 4.304255 2.151654 12 H 4.708307 3.412089 2.166697 2.655222 4.964272 13 H 5.396995 3.893553 3.423028 4.629265 4.301544 14 H 4.651130 3.418080 3.903895 5.392390 2.478135 15 O 1.426164 2.423989 2.868314 2.708361 3.963275 16 S 2.653300 3.133375 2.828757 1.826688 5.118554 17 H 1.110016 2.186634 3.419998 4.038770 2.456947 18 H 3.757733 3.245394 2.133474 1.113467 5.327974 19 O 3.073447 3.698449 3.522274 2.625006 5.517118 6 7 8 9 10 6 H 0.000000 7 C 3.034904 0.000000 8 C 4.339597 2.785954 0.000000 9 H 4.413117 4.479759 2.717289 0.000000 10 C 4.826393 2.415457 1.393608 4.057570 0.000000 11 C 4.297899 1.393961 2.418709 4.781244 1.399762 12 H 5.181896 3.874495 1.088569 2.586915 2.148951 13 H 5.894958 3.403216 2.155199 4.775622 1.088879 14 H 5.113732 2.156694 3.405848 5.846780 2.162307 15 O 2.079908 3.646788 4.242959 3.305029 5.037255 16 S 2.889564 4.534877 4.127302 2.398222 5.265193 17 H 1.808180 2.676927 4.570886 4.745893 4.821915 18 H 3.860923 4.418697 2.778197 1.772457 4.086982 19 O 2.738542 5.024054 4.779448 3.448884 5.859586 11 12 13 14 15 11 C 0.000000 12 H 3.401955 0.000000 13 H 2.161285 2.472810 0.000000 14 H 1.088340 4.300579 2.492060 0.000000 15 O 4.799754 4.911573 6.097019 5.744618 0.000000 16 S 5.433300 4.465833 6.236483 6.486815 1.683510 17 H 4.046650 5.524376 5.887796 4.734504 1.989157 18 H 4.758831 2.713006 4.828996 5.821169 3.568872 19 O 5.962907 5.118036 6.824848 6.980798 2.559264 16 17 18 19 16 S 0.000000 17 H 3.546441 0.000000 18 H 2.410597 4.835101 0.000000 19 O 1.466531 4.027441 2.640059 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 0.487278 1.633238 0.059132 2 6 0 -0.713492 0.726951 0.046338 3 6 0 -0.595234 -0.668459 -0.060405 4 6 0 0.706325 -1.390382 -0.147562 5 1 0 -2.074861 2.397139 0.235929 6 1 0 0.857344 1.798546 1.094723 7 6 0 -1.985376 1.314553 0.148502 8 6 0 -1.766121 -1.453580 -0.077115 9 1 0 0.705290 -2.069916 -1.023645 10 6 0 -3.024150 -0.862572 0.023960 11 6 0 -3.136068 0.527801 0.140886 12 1 0 -1.688952 -2.536087 -0.162008 13 1 0 -3.919223 -1.482564 0.013403 14 1 0 -4.116650 0.992834 0.222672 15 8 0 1.544497 1.114663 -0.745424 16 16 0 2.208435 -0.358547 -0.273151 17 1 0 0.284780 2.617602 -0.412205 18 1 0 0.820640 -2.046321 0.744897 19 8 0 2.700216 -0.227134 1.102203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3071455 0.7034439 0.5822247 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8633321119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000116 -0.000043 Ang= 0.02 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) = -0.779159987601E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001954098 0.000830855 -0.001238480 2 6 -0.000759803 0.000205540 0.000204647 3 6 -0.000047920 -0.000510276 0.000030363 4 6 0.000610239 0.000103577 -0.000140524 5 1 -0.000076677 0.000016723 0.000072997 6 1 -0.000229885 -0.000227195 0.000479689 7 6 0.000376902 -0.000042695 -0.000048528 8 6 0.000520697 0.000264116 -0.000051208 9 1 -0.000201791 0.000054390 0.000004581 10 6 -0.000278394 -0.000228285 0.000003375 11 6 -0.000056452 0.000307810 0.000060800 12 1 -0.000158538 -0.000116087 0.000045901 13 1 0.000070267 0.000039760 -0.000000135 14 1 -0.000007746 -0.000091744 -0.000048382 15 8 -0.001293506 -0.001154032 0.000365917 16 16 -0.000147118 0.000552103 0.000625496 17 1 0.000010565 -0.000080261 0.000079273 18 1 0.000096570 0.000100422 0.000114019 19 8 -0.000381507 -0.000024720 -0.000559801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954098 RMS 0.000475739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507860 RMS 0.000219927 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.77D-06 DEPred=-2.25D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 3.2264D+00 7.2605D-02 Trust test= 1.23D+00 RLast= 2.42D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00018 0.00435 0.01149 0.01402 0.01982 Eigenvalues --- 0.02023 0.02081 0.02132 0.02156 0.02298 Eigenvalues --- 0.02653 0.04290 0.05649 0.06934 0.07689 Eigenvalues --- 0.08097 0.11287 0.12209 0.12432 0.13540 Eigenvalues --- 0.15842 0.15986 0.16001 0.16065 0.16376 Eigenvalues --- 0.21526 0.22018 0.22309 0.22599 0.24092 Eigenvalues --- 0.25341 0.29926 0.32035 0.32685 0.33461 Eigenvalues --- 0.34601 0.34840 0.34956 0.35030 0.35905 Eigenvalues --- 0.37434 0.39692 0.42063 0.42849 0.44737 Eigenvalues --- 0.45275 0.46027 0.51627 0.58081 0.59336 Eigenvalues --- 0.94207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.14049063D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.49551 1.07522 -7.76414 4.19341 0.00000 Iteration 1 RMS(Cart)= 0.03731211 RMS(Int)= 0.00084885 Iteration 2 RMS(Cart)= 0.00103560 RMS(Int)= 0.00013163 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00013163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84300 -0.00045 0.00059 0.00046 0.00114 2.84414 R2 2.10153 -0.00048 0.00276 0.00106 0.00383 2.10536 R3 2.69506 0.00151 0.00048 -0.00123 -0.00065 2.69441 R4 2.09763 -0.00002 -0.00226 -0.00062 -0.00288 2.09475 R5 2.65407 0.00009 0.00016 0.00037 0.00045 2.65452 R6 2.65465 0.00021 -0.00055 -0.00070 -0.00128 2.65337 R7 2.81742 -0.00013 0.00008 -0.00015 -0.00019 2.81723 R8 2.66423 0.00010 0.00012 -0.00024 -0.00016 2.66407 R9 2.09520 -0.00001 0.00066 -0.00021 0.00045 2.09565 R10 3.45194 0.00049 -0.00076 0.00101 0.00016 3.45210 R11 2.10415 -0.00014 0.00003 0.00062 0.00065 2.10479 R12 2.05941 0.00002 -0.00010 -0.00007 -0.00017 2.05923 R13 2.63420 -0.00013 0.00028 0.00045 0.00077 2.63497 R14 2.63354 -0.00018 0.00047 0.00055 0.00104 2.63458 R15 2.05710 0.00012 -0.00072 -0.00036 -0.00108 2.05602 R16 2.64517 0.00013 -0.00028 -0.00039 -0.00061 2.64456 R17 2.05768 0.00003 -0.00001 -0.00001 -0.00002 2.05766 R18 2.05667 -0.00005 0.00023 0.00012 0.00035 2.05702 R19 3.18137 -0.00040 0.00092 -0.00006 0.00091 3.18229 R20 2.77134 0.00059 0.00044 0.00014 0.00058 2.77192 A1 1.94235 0.00035 -0.00273 -0.00024 -0.00297 1.93938 A2 1.94747 -0.00014 -0.00240 -0.00307 -0.00564 1.94183 A3 1.96600 -0.00011 0.00236 0.00077 0.00319 1.96919 A4 1.90997 -0.00024 0.00123 0.00227 0.00353 1.91350 A5 1.90107 0.00004 0.00152 -0.00037 0.00114 1.90221 A6 1.79071 0.00007 0.00039 0.00082 0.00127 1.79198 A7 2.13171 0.00012 -0.00245 -0.00281 -0.00554 2.12617 A8 2.06014 -0.00007 0.00189 0.00229 0.00442 2.06455 A9 2.09134 -0.00005 0.00056 0.00053 0.00110 2.09244 A10 2.16402 -0.00017 0.00038 -0.00031 -0.00041 2.16361 A11 2.07631 -0.00004 -0.00013 -0.00015 -0.00018 2.07613 A12 2.04281 0.00021 -0.00029 0.00042 0.00047 2.04328 A13 1.92000 0.00002 0.00085 0.00200 0.00304 1.92304 A14 2.03575 0.00038 -0.00135 -0.00012 -0.00214 2.03361 A15 1.90500 -0.00017 -0.00048 -0.00144 -0.00172 1.90328 A16 1.86779 -0.00034 0.00156 0.00079 0.00257 1.87036 A17 1.84665 0.00007 -0.00155 -0.00130 -0.00292 1.84373 A18 1.87910 0.00002 0.00092 -0.00006 0.00104 1.88014 A19 2.08944 -0.00008 0.00033 0.00042 0.00078 2.09022 A20 2.10704 0.00002 -0.00038 -0.00040 -0.00084 2.10620 A21 2.08670 0.00006 0.00005 -0.00003 0.00006 2.08676 A22 2.10910 0.00005 -0.00040 -0.00030 -0.00079 2.10832 A23 2.08959 -0.00017 0.00111 0.00086 0.00202 2.09161 A24 2.08446 0.00012 -0.00072 -0.00057 -0.00125 2.08321 A25 2.09379 0.00003 0.00026 0.00021 0.00048 2.09427 A26 2.09425 0.00006 -0.00062 -0.00053 -0.00115 2.09310 A27 2.09515 -0.00009 0.00036 0.00032 0.00067 2.09582 A28 2.08871 -0.00001 0.00010 0.00009 0.00021 2.08892 A29 2.09691 0.00009 -0.00057 -0.00048 -0.00105 2.09586 A30 2.09756 -0.00008 0.00046 0.00039 0.00084 2.09840 A31 2.04013 0.00005 -0.00108 0.00148 0.00022 2.04035 A32 1.76124 -0.00036 0.00484 0.00490 0.00913 1.77036 A33 1.83578 0.00026 -0.00286 -0.00407 -0.00689 1.82889 A34 1.89328 0.00024 -0.00644 -0.00229 -0.00859 1.88469 D1 -1.56739 0.00013 0.01540 0.01550 0.03091 -1.53647 D2 1.57169 0.00012 0.02004 0.02061 0.04067 1.61235 D3 0.57162 -0.00003 0.01331 0.01606 0.02934 0.60096 D4 -2.57250 -0.00004 0.01794 0.02117 0.03909 -2.53340 D5 2.57496 -0.00011 0.01373 0.01560 0.02931 2.60427 D6 -0.56915 -0.00012 0.01837 0.02072 0.03906 -0.53008 D7 -1.09977 -0.00021 -0.00626 -0.00774 -0.01392 -1.11368 D8 1.05768 -0.00003 -0.01053 -0.00855 -0.01907 1.03861 D9 3.07435 -0.00005 -0.00808 -0.00762 -0.01565 3.05869 D10 0.01850 -0.00003 0.00832 0.01216 0.02046 0.03896 D11 -3.13238 -0.00003 0.00367 0.00667 0.01033 -3.12205 D12 -3.12053 -0.00002 0.00361 0.00695 0.01054 -3.10998 D13 0.01178 -0.00002 -0.00105 0.00146 0.00042 0.01220 D14 -0.00251 0.00005 -0.00408 -0.00599 -0.01009 -0.01260 D15 3.14037 0.00002 -0.00299 -0.00581 -0.00883 3.13154 D16 3.13663 0.00004 0.00045 -0.00100 -0.00054 3.13609 D17 -0.00368 0.00001 0.00154 -0.00082 0.00072 -0.00296 D18 -2.23073 0.00003 -0.03395 -0.04696 -0.08082 -2.31155 D19 -0.10005 -0.00013 -0.03216 -0.04435 -0.07646 -0.17652 D20 2.03353 0.00003 -0.03228 -0.04569 -0.07802 1.95551 D21 0.91999 0.00003 -0.02937 -0.04157 -0.07087 0.84912 D22 3.05066 -0.00013 -0.02758 -0.03896 -0.06651 2.98415 D23 -1.09894 0.00003 -0.02771 -0.04030 -0.06807 -1.16701 D24 -0.01129 0.00002 0.00015 -0.00075 -0.00061 -0.01189 D25 3.13886 -0.00003 0.00177 -0.00012 0.00164 3.14050 D26 3.12166 0.00002 -0.00418 -0.00586 -0.01004 3.11162 D27 -0.01138 -0.00003 -0.00257 -0.00523 -0.00779 -0.01917 D28 -0.30759 -0.00003 0.03108 0.04373 0.07485 -0.23275 D29 1.66030 0.00018 0.02497 0.04177 0.06668 1.72698 D30 1.85016 -0.00002 0.03252 0.04692 0.07943 1.92959 D31 -2.46513 0.00019 0.02641 0.04496 0.07127 -2.39386 D32 -2.45464 -0.00009 0.03191 0.04577 0.07779 -2.37685 D33 -0.48675 0.00012 0.02580 0.04381 0.06963 -0.41712 D34 -0.00520 0.00000 -0.00110 -0.00056 -0.00167 -0.00687 D35 3.13936 -0.00001 -0.00041 -0.00014 -0.00056 3.13880 D36 3.13768 -0.00003 -0.00001 -0.00038 -0.00041 3.13727 D37 -0.00095 -0.00004 0.00067 0.00004 0.00070 -0.00025 D38 0.00252 -0.00001 0.00029 -0.00062 -0.00032 0.00219 D39 -3.13752 -0.00001 0.00060 -0.00023 0.00037 -3.13714 D40 3.13558 0.00004 -0.00131 -0.00124 -0.00255 3.13304 D41 -0.00445 0.00004 -0.00100 -0.00085 -0.00185 -0.00630 D42 0.00577 0.00000 0.00018 0.00128 0.00146 0.00724 D43 -3.13879 0.00001 -0.00051 0.00086 0.00035 -3.13844 D44 -3.13738 0.00000 -0.00013 0.00089 0.00076 -3.13662 D45 0.00125 0.00001 -0.00082 0.00046 -0.00035 0.00089 D46 0.92281 -0.00002 -0.01431 -0.02043 -0.03495 0.88785 D47 -1.00089 -0.00023 -0.01110 -0.01727 -0.02837 -1.02926 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.143594 0.001800 NO RMS Displacement 0.037334 0.001200 NO Predicted change in Energy=-1.302000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479507 1.599806 -0.384153 2 6 0 0.716759 0.691697 -0.286839 3 6 0 0.600355 -0.702578 -0.412022 4 6 0 -0.681229 -1.409228 -0.696133 5 1 0 2.063489 2.353038 0.035931 6 1 0 -0.675451 1.893736 -1.440773 7 6 0 1.974811 1.270825 -0.055706 8 6 0 1.757554 -1.497997 -0.286986 9 1 0 -0.809602 -2.263267 -0.000467 10 6 0 3.002964 -0.915128 -0.056982 11 6 0 3.114630 0.475341 0.055092 12 1 0 1.683808 -2.579468 -0.380380 13 1 0 3.888158 -1.542776 0.033132 14 1 0 4.085546 0.934697 0.231735 15 8 0 -1.642151 0.983924 0.165316 16 16 0 -2.204301 -0.404853 -0.603526 17 1 0 -0.375402 2.515643 0.231611 18 1 0 -0.631549 -1.856685 -1.714898 19 8 0 -2.510189 -0.059388 -1.995897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505053 0.000000 3 C 2.543197 1.404714 0.000000 4 C 3.031882 2.556516 1.490815 0.000000 5 H 2.685266 2.162850 3.417340 4.714238 0.000000 6 H 1.114108 2.171338 3.070318 3.385867 3.145378 7 C 2.497955 1.404104 2.431133 3.827189 1.089700 8 C 3.822338 2.424461 1.409764 2.474458 3.876641 9 H 3.896090 3.338203 2.143154 1.108970 5.437486 10 C 4.308078 2.803828 2.437983 3.771727 3.401787 11 C 3.791461 2.431772 2.815540 4.304007 2.151979 12 H 4.705983 3.412397 2.167393 2.657548 4.964584 13 H 5.396893 3.892689 3.422535 4.629142 4.301953 14 H 4.654180 3.417118 3.904056 5.392315 2.477650 15 O 1.425822 2.419565 2.864689 2.718942 3.952592 16 S 2.653620 3.136128 2.826908 1.826772 5.121416 17 H 1.108494 2.188238 3.423932 4.044607 2.452125 18 H 3.706931 3.217380 2.132378 1.113809 5.296263 19 O 3.078038 3.728029 3.549343 2.618502 5.555777 6 7 8 9 10 6 H 0.000000 7 C 3.054557 0.000000 8 C 4.330657 2.786946 0.000000 9 H 4.401495 4.499535 2.694071 0.000000 10 C 4.830665 2.415676 1.394161 4.044296 0.000000 11 C 4.314414 1.394367 2.419243 4.785672 1.399440 12 H 5.167213 3.874900 1.087998 2.541931 2.148205 13 H 5.899876 3.403695 2.154984 4.752808 1.088868 14 H 5.136549 2.156573 3.406849 5.851783 2.162682 15 O 2.083696 3.635049 4.233498 3.356319 5.023237 16 S 2.884766 4.535745 4.122069 2.400536 5.260674 17 H 1.809327 2.674999 4.574685 4.804204 4.823570 18 H 3.760682 4.396288 2.806314 1.770956 4.104253 19 O 2.736626 5.064488 4.817011 3.425028 5.906482 11 12 13 14 15 11 C 0.000000 12 H 3.401285 0.000000 13 H 2.161394 2.470805 0.000000 14 H 1.088526 4.300277 2.493246 0.000000 15 O 4.785162 4.904850 6.081612 5.728294 0.000000 16 S 5.431348 4.460509 6.230430 6.484923 1.683993 17 H 4.046518 5.529469 5.889661 4.732805 1.988771 18 H 4.754478 2.768435 4.856120 5.816543 3.553250 19 O 6.010913 5.152700 6.874318 7.032373 2.552025 16 17 18 19 16 S 0.000000 17 H 3.545648 0.000000 18 H 2.411745 4.792886 0.000000 19 O 1.466837 4.018693 2.615058 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 0.485827 1.628729 0.087638 2 6 0 -0.718653 0.726513 0.067220 3 6 0 -0.597084 -0.668927 -0.038561 4 6 0 0.706796 -1.389791 -0.091292 5 1 0 -2.083194 2.396119 0.235633 6 1 0 0.867122 1.765827 1.125451 7 6 0 -1.991450 1.313794 0.148440 8 6 0 -1.766755 -1.454993 -0.076045 9 1 0 0.702042 -2.129180 -0.917787 10 6 0 -3.026868 -0.863983 0.004618 11 6 0 -3.141516 0.525825 0.121763 12 1 0 -1.689396 -2.537078 -0.158807 13 1 0 -3.920840 -1.485082 -0.021525 14 1 0 -4.123373 0.991077 0.187981 15 8 0 1.527453 1.119313 -0.742107 16 16 0 2.200740 -0.359134 -0.298586 17 1 0 0.285222 2.623979 -0.357329 18 1 0 0.831688 -1.984024 0.842442 19 8 0 2.749686 -0.219124 1.054435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3242017 0.7014124 0.5799363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8001630121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000846 -0.001494 -0.000624 Ang= 0.21 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) = -0.779363490246E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002477784 0.000424503 -0.002997796 2 6 -0.001480777 0.000337301 0.000841459 3 6 0.000292812 -0.001085313 -0.000275423 4 6 0.001052627 0.000285307 0.000260690 5 1 -0.000118065 0.000044930 0.000128315 6 1 -0.000380579 -0.000296452 0.001502903 7 6 0.000585845 -0.000130373 -0.000158741 8 6 0.000829491 0.000811078 -0.000051276 9 1 -0.000334689 0.000309478 -0.000113430 10 6 -0.000486355 -0.000405089 -0.000045214 11 6 -0.000062288 0.000535394 0.000124897 12 1 -0.000323526 -0.000346994 0.000075427 13 1 0.000122499 0.000086184 0.000029955 14 1 -0.000046061 -0.000200602 -0.000081678 15 8 -0.001307332 -0.001754031 0.000599101 16 16 -0.000360687 0.001201363 0.000609631 17 1 0.000158483 0.000368880 0.000320502 18 1 0.000120993 0.000139753 0.000032014 19 8 -0.000740175 -0.000325319 -0.000801336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997796 RMS 0.000784642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781551 RMS 0.000376446 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.04D-05 DEPred=-1.30D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 3.2264D+00 8.2972D-01 Trust test= 1.56D+00 RLast= 2.77D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00003 0.00445 0.01154 0.01400 0.01990 Eigenvalues --- 0.02026 0.02075 0.02128 0.02157 0.02301 Eigenvalues --- 0.02665 0.04249 0.05729 0.06971 0.07703 Eigenvalues --- 0.08332 0.11274 0.12175 0.12415 0.13979 Eigenvalues --- 0.15834 0.15984 0.16001 0.16061 0.16384 Eigenvalues --- 0.21674 0.22017 0.22397 0.22635 0.24077 Eigenvalues --- 0.25367 0.29652 0.32126 0.32686 0.33546 Eigenvalues --- 0.34643 0.34840 0.34955 0.35031 0.35843 Eigenvalues --- 0.37460 0.40085 0.42422 0.43226 0.44660 Eigenvalues --- 0.45300 0.46032 0.53200 0.57963 0.61932 Eigenvalues --- 2.06824 Eigenvalue 1 is 3.46D-05 Eigenvector: D30 D18 D32 D20 D19 1 0.28721 -0.28638 0.28211 -0.27815 -0.27170 D28 D31 D33 D21 D29 1 0.27093 0.26198 0.25687 -0.25372 0.24570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13255374D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46963 0.00000 1.61832 -2.08795 0.00000 Iteration 1 RMS(Cart)= 0.09477044 RMS(Int)= 0.00554557 Iteration 2 RMS(Cart)= 0.00666127 RMS(Int)= 0.00144467 Iteration 3 RMS(Cart)= 0.00002022 RMS(Int)= 0.00144458 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84414 -0.00083 0.00207 0.00109 0.00398 2.84812 R2 2.10536 -0.00144 0.00429 0.00492 0.00921 2.11456 R3 2.69441 0.00178 -0.00437 -0.00063 -0.00395 2.69046 R4 2.09475 0.00050 -0.00207 -0.00377 -0.00585 2.08890 R5 2.65452 0.00000 0.00045 0.00115 0.00060 2.65513 R6 2.65337 0.00033 -0.00205 -0.00173 -0.00403 2.64935 R7 2.81723 -0.00029 0.00030 -0.00083 -0.00168 2.81555 R8 2.66407 -0.00003 -0.00070 -0.00028 -0.00136 2.66271 R9 2.09565 -0.00027 -0.00001 0.00151 0.00150 2.09715 R10 3.45210 0.00080 -0.00112 0.00192 -0.00008 3.45202 R11 2.10479 -0.00008 0.00149 0.00013 0.00162 2.10641 R12 2.05923 0.00005 -0.00020 -0.00016 -0.00036 2.05887 R13 2.63497 -0.00021 0.00134 0.00109 0.00281 2.63778 R14 2.63458 -0.00036 0.00164 0.00133 0.00322 2.63780 R15 2.05602 0.00036 -0.00114 -0.00138 -0.00252 2.05350 R16 2.64456 0.00017 -0.00114 -0.00076 -0.00126 2.64329 R17 2.05766 0.00005 -0.00011 0.00010 -0.00002 2.05764 R18 2.05702 -0.00014 0.00039 0.00041 0.00080 2.05782 R19 3.18229 -0.00061 0.00303 0.00508 0.00875 3.19104 R20 2.77192 0.00084 0.00015 0.00103 0.00117 2.77309 A1 1.93938 0.00084 -0.00394 -0.00364 -0.00747 1.93191 A2 1.94183 -0.00021 -0.00642 -0.00721 -0.01569 1.92614 A3 1.96919 -0.00033 0.00318 0.00414 0.00821 1.97740 A4 1.91350 -0.00049 0.00636 0.00424 0.01095 1.92445 A5 1.90221 -0.00008 -0.00132 0.00083 -0.00065 1.90156 A6 1.79198 0.00019 0.00293 0.00231 0.00612 1.79810 A7 2.12617 0.00026 -0.00690 -0.00836 -0.01858 2.10759 A8 2.06455 -0.00013 0.00558 0.00678 0.01516 2.07971 A9 2.09244 -0.00013 0.00133 0.00150 0.00305 2.09549 A10 2.16361 -0.00050 0.00017 -0.00245 -0.00750 2.15611 A11 2.07613 0.00000 -0.00014 -0.00029 0.00063 2.07677 A12 2.04328 0.00050 -0.00011 0.00249 0.00621 2.04949 A13 1.92304 -0.00006 0.00283 0.00460 0.00957 1.93261 A14 2.03361 0.00080 -0.00181 -0.00222 -0.01114 2.02247 A15 1.90328 -0.00024 -0.00245 -0.00211 -0.00266 1.90062 A16 1.87036 -0.00059 0.00465 -0.00063 0.00655 1.87691 A17 1.84373 0.00016 -0.00332 -0.00326 -0.00727 1.83646 A18 1.88014 -0.00012 -0.00007 0.00346 0.00511 1.88526 A19 2.09022 -0.00012 0.00137 0.00080 0.00250 2.09272 A20 2.10620 0.00004 -0.00099 -0.00116 -0.00283 2.10338 A21 2.08676 0.00009 -0.00038 0.00036 0.00031 2.08708 A22 2.10832 0.00011 -0.00087 -0.00112 -0.00293 2.10539 A23 2.09161 -0.00034 0.00284 0.00210 0.00540 2.09701 A24 2.08321 0.00023 -0.00199 -0.00101 -0.00254 2.08067 A25 2.09427 0.00002 0.00040 0.00084 0.00134 2.09561 A26 2.09310 0.00014 -0.00159 -0.00143 -0.00307 2.09003 A27 2.09582 -0.00016 0.00119 0.00059 0.00173 2.09754 A28 2.08892 -0.00003 0.00025 0.00023 0.00071 2.08963 A29 2.09586 0.00018 -0.00156 -0.00114 -0.00282 2.09304 A30 2.09840 -0.00015 0.00131 0.00091 0.00210 2.10050 A31 2.04035 0.00020 -0.00158 0.00049 -0.00339 2.03695 A32 1.77036 -0.00084 0.00999 0.01069 0.01404 1.78440 A33 1.82889 0.00046 -0.00829 -0.00671 -0.01466 1.81423 A34 1.88469 0.00066 -0.01018 -0.00964 -0.01827 1.86643 D1 -1.53647 0.00018 0.03546 0.04567 0.08126 -1.45521 D2 1.61235 0.00012 0.04508 0.05900 0.10433 1.71668 D3 0.60096 -0.00001 0.03626 0.04346 0.07917 0.68013 D4 -2.53340 -0.00006 0.04588 0.05678 0.10223 -2.43117 D5 2.60427 -0.00011 0.03779 0.04429 0.08175 2.68602 D6 -0.53008 -0.00017 0.04742 0.05762 0.10481 -0.42527 D7 -1.11368 -0.00051 -0.02001 -0.01884 -0.03778 -1.15146 D8 1.03861 0.00008 -0.02493 -0.02542 -0.05036 0.98825 D9 3.05869 -0.00013 -0.02233 -0.02152 -0.04324 3.01545 D10 0.03896 -0.00013 0.02001 0.02781 0.04744 0.08639 D11 -3.12205 -0.00004 0.01072 0.01177 0.02245 -3.09959 D12 -3.10998 -0.00007 0.01021 0.01429 0.02421 -3.08577 D13 0.01220 0.00002 0.00093 -0.00175 -0.00077 0.01143 D14 -0.01260 0.00010 -0.01095 -0.01085 -0.02218 -0.03478 D15 3.13154 0.00003 -0.00921 -0.00981 -0.01947 3.11207 D16 3.13609 0.00004 -0.00157 0.00226 0.00081 3.13690 D17 -0.00296 -0.00002 0.00018 0.00329 0.00352 0.00057 D18 -2.31155 0.00015 -0.08869 -0.11120 -0.19887 -2.51042 D19 -0.17652 -0.00010 -0.08148 -0.10993 -0.19061 -0.36713 D20 1.95551 0.00013 -0.08488 -0.10863 -0.19391 1.76160 D21 0.84912 0.00006 -0.07956 -0.09541 -0.17419 0.67492 D22 2.98415 -0.00018 -0.07235 -0.09414 -0.16594 2.81821 D23 -1.16701 0.00004 -0.07575 -0.09285 -0.16924 -1.33625 D24 -0.01189 0.00000 -0.00089 0.00010 -0.00091 -0.01280 D25 3.14050 -0.00010 0.00188 0.00276 0.00463 -3.13806 D26 3.11162 0.00007 -0.00954 -0.01489 -0.02451 3.08711 D27 -0.01917 -0.00002 -0.00676 -0.01223 -0.01898 -0.03815 D28 -0.23275 -0.00007 0.07948 0.10984 0.18939 -0.04336 D29 1.72698 0.00049 0.06950 0.10113 0.16985 1.89683 D30 1.92959 -0.00007 0.08568 0.11384 0.19940 2.12899 D31 -2.39386 0.00049 0.07570 0.10513 0.17985 -2.21401 D32 -2.37685 -0.00022 0.08406 0.11142 0.19662 -2.18023 D33 -0.41712 0.00033 0.07407 0.10271 0.17707 -0.24004 D34 -0.00687 0.00001 -0.00132 -0.00311 -0.00453 -0.01140 D35 3.13880 0.00000 0.00052 -0.00223 -0.00172 3.13708 D36 3.13727 -0.00005 0.00042 -0.00208 -0.00183 3.13544 D37 -0.00025 -0.00006 0.00226 -0.00120 0.00098 0.00073 D38 0.00219 -0.00001 -0.00024 0.00008 -0.00009 0.00210 D39 -3.13714 -0.00003 -0.00020 0.00190 0.00174 -3.13540 D40 3.13304 0.00008 -0.00298 -0.00255 -0.00553 3.12751 D41 -0.00630 0.00007 -0.00295 -0.00073 -0.00370 -0.01000 D42 0.00724 0.00001 0.00135 0.00142 0.00281 0.01005 D43 -3.13844 0.00002 -0.00050 0.00053 -0.00003 -3.13847 D44 -3.13662 0.00002 0.00131 -0.00040 0.00097 -3.13565 D45 0.00089 0.00003 -0.00054 -0.00129 -0.00187 -0.00098 D46 0.88785 0.00011 -0.03412 -0.05394 -0.09030 0.79755 D47 -1.02926 -0.00026 -0.02588 -0.04780 -0.07382 -1.10308 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.386632 0.001800 NO RMS Displacement 0.095043 0.001200 NO Predicted change in Energy=-1.229280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472345 1.591401 -0.432316 2 6 0 0.735919 0.698220 -0.314619 3 6 0 0.611199 -0.697112 -0.422386 4 6 0 -0.666130 -1.385698 -0.760265 5 1 0 2.082962 2.356229 0.020152 6 1 0 -0.710521 1.794773 -1.506571 7 6 0 1.988436 1.273686 -0.058553 8 6 0 1.756989 -1.500064 -0.255546 9 1 0 -0.755430 -2.342440 -0.205064 10 6 0 3.001140 -0.920070 -0.002313 11 6 0 3.120252 0.470507 0.090789 12 1 0 1.682696 -2.581029 -0.338222 13 1 0 3.878220 -1.553907 0.118495 14 1 0 4.089128 0.927956 0.285301 15 8 0 -1.591892 0.998344 0.217229 16 16 0 -2.192270 -0.428704 -0.456960 17 1 0 -0.357634 2.554219 0.098471 18 1 0 -0.647560 -1.672886 -1.837139 19 8 0 -2.674468 -0.096088 -1.802427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507158 0.000000 3 C 2.532085 1.405034 0.000000 4 C 3.001370 2.550893 1.489927 0.000000 5 H 2.705416 2.162311 3.418306 4.708351 0.000000 6 H 1.118979 2.171489 3.021902 3.267160 3.232594 7 C 2.509200 1.401974 2.431707 3.822491 1.089509 8 C 3.815538 2.424567 1.409043 2.477766 3.879854 9 H 3.950555 3.388471 2.149885 1.109765 5.494058 10 C 4.307840 2.801362 2.436799 3.773615 3.402601 11 C 3.799578 2.429249 2.814610 4.301915 2.153348 12 H 4.697044 3.413271 2.168948 2.669067 4.966403 13 H 5.396644 3.890209 3.420538 4.631590 4.303695 14 H 4.664993 3.414190 3.903544 5.390610 2.476887 15 O 1.423732 2.406582 2.852593 2.737916 3.922657 16 S 2.653220 3.140782 2.816501 1.826728 5.124558 17 H 1.105401 2.193452 3.432358 4.044198 2.449865 18 H 3.558062 3.139145 2.130291 1.114666 5.209516 19 O 3.094216 3.804633 3.614049 2.604346 5.654095 6 7 8 9 10 6 H 0.000000 7 C 3.106873 0.000000 8 C 4.302281 2.790351 0.000000 9 H 4.337334 4.541655 2.650357 0.000000 10 C 4.838347 2.416878 1.395863 4.021947 0.000000 11 C 4.356611 1.395853 2.421071 4.798031 1.398771 12 H 5.122516 3.876921 1.086664 2.453388 2.147071 13 H 5.908557 3.405571 2.154630 4.711389 1.088859 14 H 5.196038 2.156541 3.409791 5.865636 2.163710 15 O 2.093466 3.601474 4.204825 3.469702 4.982414 16 S 2.870734 4.531574 4.096953 2.406314 5.236378 17 H 1.810372 2.677399 4.586302 4.922158 4.833447 18 H 3.483949 4.335220 2.883255 1.767373 4.152871 19 O 2.742256 5.163337 4.899163 3.358627 6.010980 11 12 13 14 15 11 C 0.000000 12 H 3.400365 0.000000 13 H 2.161837 2.466555 0.000000 14 H 1.088952 4.300310 2.496388 0.000000 15 O 4.743300 4.882966 6.037040 5.681864 0.000000 16 S 5.415856 4.434182 6.200652 6.468960 1.688624 17 H 4.054331 5.542961 5.900810 4.738494 1.989534 18 H 4.744202 2.915746 4.931668 5.805631 3.499666 19 O 6.122423 5.225295 6.982327 7.152168 2.539441 16 17 18 19 16 S 0.000000 17 H 3.545733 0.000000 18 H 2.416405 4.658225 0.000000 19 O 1.467457 4.000657 2.568239 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 0.484412 1.615149 0.163883 2 6 0 -0.732220 0.726686 0.119544 3 6 0 -0.599852 -0.668261 0.016004 4 6 0 0.711074 -1.375494 0.050307 5 1 0 -2.105955 2.392842 0.230750 6 1 0 0.892010 1.675748 1.204222 7 6 0 -2.006249 1.311222 0.145980 8 6 0 -1.762135 -1.459706 -0.074084 9 1 0 0.705245 -2.247165 -0.636522 10 6 0 -3.027427 -0.870931 -0.045592 11 6 0 -3.151947 0.517420 0.070755 12 1 0 -1.681760 -2.540622 -0.151544 13 1 0 -3.916140 -1.496713 -0.110402 14 1 0 -4.136825 0.981291 0.096358 15 8 0 1.482653 1.133046 -0.729484 16 16 0 2.174734 -0.361993 -0.358898 17 1 0 0.292003 2.638727 -0.206491 18 1 0 0.862842 -1.805394 1.067477 19 8 0 2.867212 -0.205962 0.925452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3643051 0.6977197 0.5760427 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7326875519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001389 -0.003512 -0.001763 Ang= 0.48 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) = -0.779590675210E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004625893 -0.000107310 -0.007078881 2 6 -0.003403337 0.001347816 0.002178174 3 6 0.001297255 -0.002986424 -0.001158875 4 6 0.002084181 0.000123999 0.000829202 5 1 -0.000228970 0.000070685 0.000215460 6 1 -0.000661893 -0.000254660 0.004001588 7 6 0.001294926 -0.000333295 -0.000337968 8 6 0.001700390 0.002101471 -0.000007250 9 1 -0.000584353 0.001066505 -0.000322803 10 6 -0.001053047 -0.000675407 -0.000168899 11 6 -0.000312103 0.000989514 0.000266158 12 1 -0.000705681 -0.000845953 0.000162898 13 1 0.000231234 0.000227097 0.000120020 14 1 -0.000143376 -0.000474666 -0.000168851 15 8 -0.002254328 -0.003811255 0.000713734 16 16 -0.000862990 0.003185788 0.000933122 17 1 0.000473623 0.001167831 0.000815037 18 1 0.000043756 0.000217914 -0.000007004 19 8 -0.001541181 -0.001009651 -0.000984861 ------------------------------------------------------------------- Cartesian Forces: Max 0.007078881 RMS 0.001762134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003747052 RMS 0.000831542 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -2.27D-05 DEPred=-1.23D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 3.2264D+00 2.0917D+00 Trust test= 1.85D+00 RLast= 6.97D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00012 0.00535 0.01188 0.01402 0.01999 Eigenvalues --- 0.02025 0.02087 0.02129 0.02157 0.02313 Eigenvalues --- 0.02681 0.04203 0.05738 0.07069 0.07643 Eigenvalues --- 0.08374 0.11205 0.12094 0.12415 0.13880 Eigenvalues --- 0.15891 0.15986 0.16001 0.16062 0.16359 Eigenvalues --- 0.21815 0.22015 0.22442 0.22652 0.23989 Eigenvalues --- 0.25257 0.29689 0.32122 0.32687 0.33896 Eigenvalues --- 0.34662 0.34840 0.34956 0.35033 0.35897 Eigenvalues --- 0.37432 0.39887 0.42443 0.43418 0.44814 Eigenvalues --- 0.45304 0.46039 0.52174 0.57953 0.62042 Eigenvalues --- 2.28303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.88572688D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49652 -0.30668 1.85577 0.00000 -1.04560 Iteration 1 RMS(Cart)= 0.03633326 RMS(Int)= 0.00109438 Iteration 2 RMS(Cart)= 0.00096807 RMS(Int)= 0.00077958 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00077958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84812 -0.00200 -0.00212 0.00044 -0.00216 2.84596 R2 2.11456 -0.00375 -0.00604 0.00288 -0.00316 2.11141 R3 2.69046 0.00310 0.00086 0.00140 0.00166 2.69212 R4 2.08890 0.00146 0.00446 -0.00287 0.00159 2.09049 R5 2.65513 0.00047 -0.00050 0.00086 0.00086 2.65599 R6 2.64935 0.00057 0.00232 -0.00074 0.00170 2.65105 R7 2.81555 -0.00032 0.00119 -0.00092 0.00090 2.81646 R8 2.66271 -0.00033 0.00058 -0.00007 0.00071 2.66341 R9 2.09715 -0.00103 -0.00113 0.00096 -0.00018 2.09697 R10 3.45202 0.00184 -0.00072 0.00133 0.00113 3.45314 R11 2.10641 -0.00005 -0.00076 -0.00044 -0.00121 2.10521 R12 2.05887 0.00007 0.00024 -0.00012 0.00012 2.05899 R13 2.63778 -0.00063 -0.00156 0.00035 -0.00141 2.63637 R14 2.63780 -0.00086 -0.00186 0.00055 -0.00144 2.63636 R15 2.05350 0.00088 0.00170 -0.00088 0.00083 2.05432 R16 2.64329 0.00010 0.00070 -0.00023 0.00013 2.64343 R17 2.05764 0.00007 -0.00003 0.00007 0.00005 2.05769 R18 2.05782 -0.00036 -0.00054 0.00023 -0.00030 2.05752 R19 3.19104 -0.00163 -0.00415 0.00210 -0.00237 3.18867 R20 2.77309 0.00118 -0.00102 0.00059 -0.00043 2.77266 A1 1.93191 0.00198 0.00449 -0.00237 0.00210 1.93402 A2 1.92614 -0.00047 0.01035 -0.00251 0.00883 1.93498 A3 1.97740 -0.00076 -0.00553 0.00235 -0.00363 1.97378 A4 1.92445 -0.00119 -0.00609 0.00050 -0.00577 1.91868 A5 1.90156 -0.00026 -0.00102 0.00189 0.00094 1.90250 A6 1.79810 0.00052 -0.00307 0.00041 -0.00308 1.79502 A7 2.10759 0.00069 0.01150 -0.00428 0.00894 2.11653 A8 2.07971 -0.00034 -0.00933 0.00337 -0.00740 2.07231 A9 2.09549 -0.00035 -0.00195 0.00068 -0.00136 2.09412 A10 2.15611 -0.00121 0.00443 -0.00331 0.00394 2.16005 A11 2.07677 -0.00007 -0.00024 0.00008 -0.00073 2.07603 A12 2.04949 0.00129 -0.00379 0.00291 -0.00291 2.04658 A13 1.93261 -0.00025 -0.00638 0.00360 -0.00393 1.92868 A14 2.02247 0.00149 0.00669 -0.00489 0.00571 2.02817 A15 1.90062 -0.00019 0.00184 0.00038 0.00112 1.90175 A16 1.87691 -0.00107 -0.00340 0.00024 -0.00453 1.87238 A17 1.83646 0.00030 0.00478 -0.00209 0.00308 1.83954 A18 1.88526 -0.00038 -0.00358 0.00296 -0.00160 1.88365 A19 2.09272 -0.00023 -0.00138 0.00028 -0.00127 2.09145 A20 2.10338 0.00005 0.00176 -0.00075 0.00135 2.10473 A21 2.08708 0.00018 -0.00038 0.00047 -0.00008 2.08700 A22 2.10539 0.00025 0.00181 -0.00089 0.00142 2.10681 A23 2.09701 -0.00074 -0.00326 0.00107 -0.00244 2.09457 A24 2.08067 0.00049 0.00149 -0.00020 0.00105 2.08172 A25 2.09561 0.00009 -0.00093 0.00059 -0.00038 2.09523 A26 2.09003 0.00030 0.00187 -0.00067 0.00123 2.09126 A27 2.09754 -0.00039 -0.00095 0.00007 -0.00085 2.09669 A28 2.08963 0.00002 -0.00043 0.00027 -0.00028 2.08935 A29 2.09304 0.00036 0.00167 -0.00054 0.00119 2.09423 A30 2.10050 -0.00039 -0.00123 0.00026 -0.00091 2.09959 A31 2.03695 0.00079 0.00102 0.00300 0.00524 2.04219 A32 1.78440 -0.00169 -0.01053 0.00435 -0.00251 1.78189 A33 1.81423 0.00090 0.00983 -0.00297 0.00665 1.82087 A34 1.86643 0.00148 0.01204 -0.00435 0.00692 1.87334 D1 -1.45521 0.00032 -0.05369 0.01926 -0.03451 -1.48972 D2 1.71668 0.00018 -0.06972 0.02755 -0.04229 1.67439 D3 0.68013 -0.00016 -0.05114 0.01657 -0.03433 0.64580 D4 -2.43117 -0.00030 -0.06716 0.02486 -0.04211 -2.47328 D5 2.68602 -0.00028 -0.05171 0.01688 -0.03469 2.65134 D6 -0.42527 -0.00042 -0.06774 0.02517 -0.04247 -0.46774 D7 -1.15146 -0.00096 0.02366 0.00043 0.02352 -1.12794 D8 0.98825 0.00042 0.03220 -0.00393 0.02823 1.01648 D9 3.01545 -0.00013 0.02683 -0.00132 0.02520 3.04065 D10 0.08639 -0.00049 -0.03344 0.01587 -0.01732 0.06907 D11 -3.09959 -0.00008 -0.01584 0.00726 -0.00853 -3.10813 D12 -3.08577 -0.00035 -0.01727 0.00755 -0.00955 -3.09532 D13 0.01143 0.00006 0.00033 -0.00106 -0.00076 0.01067 D14 -0.03478 0.00021 0.01524 -0.00685 0.00859 -0.02619 D15 3.11207 0.00007 0.01364 -0.00611 0.00778 3.11985 D16 3.13690 0.00005 -0.00068 0.00147 0.00073 3.13763 D17 0.00057 -0.00008 -0.00228 0.00221 -0.00008 0.00048 D18 -2.51042 0.00046 0.13430 -0.05779 0.07595 -2.43446 D19 -0.36713 -0.00006 0.12953 -0.05823 0.07096 -0.29617 D20 1.76160 0.00034 0.13104 -0.05749 0.07378 1.83538 D21 0.67492 0.00008 0.11693 -0.04924 0.06726 0.74218 D22 2.81821 -0.00043 0.11217 -0.04968 0.06226 2.88047 D23 -1.33625 -0.00004 0.11368 -0.04894 0.06509 -1.27116 D24 -0.01280 -0.00001 0.00063 -0.00008 0.00060 -0.01220 D25 -3.13806 -0.00027 -0.00269 0.00102 -0.00167 -3.13972 D26 3.08711 0.00032 0.01721 -0.00832 0.00899 3.09609 D27 -0.03815 0.00005 0.01389 -0.00722 0.00672 -0.03143 D28 -0.04336 -0.00008 -0.12827 0.06150 -0.06691 -0.11027 D29 1.89683 0.00122 -0.11581 0.05734 -0.05812 1.83871 D30 2.12899 -0.00020 -0.13469 0.06296 -0.07169 2.05730 D31 -2.21401 0.00110 -0.12223 0.05879 -0.06289 -2.27691 D32 -2.18023 -0.00056 -0.13253 0.06208 -0.07110 -2.25133 D33 -0.24004 0.00074 -0.12006 0.05792 -0.06231 -0.30235 D34 -0.01140 0.00005 0.00322 -0.00218 0.00108 -0.01032 D35 3.13708 0.00003 0.00150 -0.00163 -0.00014 3.13695 D36 3.13544 -0.00008 0.00162 -0.00144 0.00027 3.13571 D37 0.00073 -0.00010 -0.00009 -0.00089 -0.00094 -0.00021 D38 0.00210 -0.00003 0.00030 0.00011 0.00039 0.00249 D39 -3.13540 -0.00009 -0.00118 0.00113 -0.00007 -3.13547 D40 3.12751 0.00023 0.00356 -0.00098 0.00261 3.13012 D41 -0.01000 0.00016 0.00208 0.00005 0.00215 -0.00785 D42 0.01005 0.00001 -0.00223 0.00102 -0.00123 0.00881 D43 -3.13847 0.00003 -0.00049 0.00047 0.00000 -3.13847 D44 -3.13565 0.00008 -0.00074 -0.00001 -0.00077 -3.13642 D45 -0.00098 0.00010 0.00099 -0.00056 0.00046 -0.00052 D46 0.79755 0.00037 0.06176 -0.03726 0.02563 0.82318 D47 -1.10308 -0.00044 0.05125 -0.03427 0.01701 -1.08607 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.152056 0.001800 NO RMS Displacement 0.036323 0.001200 NO Predicted change in Energy=-1.072908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473071 1.597053 -0.413803 2 6 0 0.728738 0.696082 -0.304304 3 6 0 0.607080 -0.699475 -0.418404 4 6 0 -0.671550 -1.396200 -0.736186 5 1 0 2.075587 2.354956 0.027495 6 1 0 -0.692331 1.838239 -1.482508 7 6 0 1.983520 1.272560 -0.056811 8 6 0 1.757797 -1.499169 -0.267411 9 1 0 -0.775277 -2.316293 -0.124599 10 6 0 3.002322 -0.917974 -0.023124 11 6 0 3.118425 0.472401 0.077562 12 1 0 1.683790 -2.580286 -0.354007 13 1 0 3.882837 -1.549299 0.085450 14 1 0 4.088181 0.930465 0.265235 15 8 0 -1.614009 0.997029 0.192612 16 16 0 -2.199872 -0.420028 -0.511612 17 1 0 -0.361002 2.540559 0.152771 18 1 0 -0.640242 -1.745776 -1.793482 19 8 0 -2.622232 -0.087503 -1.876821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506015 0.000000 3 C 2.537870 1.405488 0.000000 4 C 3.017099 2.554402 1.490404 0.000000 5 H 2.695332 2.162396 3.418316 4.711808 0.000000 6 H 1.117308 2.170742 3.043152 3.319491 3.195070 7 C 2.503514 1.402875 2.431925 3.825340 1.089571 8 C 3.819004 2.424758 1.409418 2.476303 3.878432 9 H 3.935637 3.371759 2.147401 1.109671 5.474588 10 C 4.307708 2.802396 2.437453 3.772863 3.401980 11 C 3.795409 2.430321 2.815339 4.303228 2.152680 12 H 4.701679 3.413090 2.168157 2.663785 4.965446 13 H 5.396547 3.891271 3.421499 4.630439 4.302641 14 H 4.659448 3.415431 3.904117 5.391776 2.477142 15 O 1.424608 2.413702 2.860892 2.734673 3.935015 16 S 2.657070 3.140928 2.822367 1.827323 5.125496 17 H 1.106241 2.190558 3.429466 4.047808 2.446856 18 H 3.620216 3.170871 2.131055 1.114028 5.244776 19 O 3.097910 3.783624 3.595823 2.611301 5.626857 6 7 8 9 10 6 H 0.000000 7 C 3.084280 0.000000 8 C 4.314844 2.788868 0.000000 9 H 4.371605 4.527187 2.665436 0.000000 10 C 4.834973 2.416098 1.395102 4.029373 0.000000 11 C 4.338340 1.395105 2.420208 4.793600 1.398842 12 H 5.142259 3.875898 1.087101 2.483814 2.147392 13 H 5.904749 3.404487 2.154721 4.725508 1.088883 14 H 5.170295 2.156464 3.408449 5.860600 2.163091 15 O 2.088816 3.616676 4.220391 3.432521 5.002429 16 S 2.883590 4.535688 4.109418 2.403138 5.248752 17 H 1.810295 2.673673 4.580967 4.882373 4.827456 18 H 3.597857 4.360104 2.853120 1.768868 4.133727 19 O 2.754721 5.135676 4.875208 3.383642 5.980091 11 12 13 14 15 11 C 0.000000 12 H 3.400489 0.000000 13 H 2.161402 2.468170 0.000000 14 H 1.088793 4.299991 2.494738 0.000000 15 O 4.762815 4.896065 6.058926 5.703041 0.000000 16 S 5.424743 4.446840 6.215391 6.478189 1.687370 17 H 4.048375 5.537242 5.894204 4.732893 1.988492 18 H 4.748547 2.858256 4.901758 5.810212 3.523602 19 O 6.090013 5.203341 6.950056 7.117184 2.544657 16 17 18 19 16 S 0.000000 17 H 3.547946 0.000000 18 H 2.415211 4.715775 0.000000 19 O 1.467228 4.017352 2.585555 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 0.481271 1.622770 0.135331 2 6 0 -0.728519 0.726528 0.100088 3 6 0 -0.599677 -0.669110 -0.004763 4 6 0 0.708886 -1.382528 -0.003442 5 1 0 -2.099762 2.393368 0.231583 6 1 0 0.876252 1.715712 1.176354 7 6 0 -2.002786 1.311458 0.146548 8 6 0 -1.765227 -1.458451 -0.074708 9 1 0 0.703258 -2.206273 -0.746936 10 6 0 -3.028814 -0.869132 -0.026147 11 6 0 -3.149994 0.519590 0.090153 12 1 0 -1.685673 -2.539709 -0.154348 13 1 0 -3.919665 -1.493316 -0.075599 14 1 0 -4.134121 0.983558 0.131337 15 8 0 1.501657 1.132057 -0.729261 16 16 0 2.185874 -0.359818 -0.337633 17 1 0 0.283686 2.634270 -0.266659 18 1 0 0.850631 -1.876949 0.984746 19 8 0 2.830915 -0.214597 0.972172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3491349 0.6981212 0.5763618 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6530835149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000949 0.001219 0.000526 Ang= -0.19 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) = -0.779648826539E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003320773 -0.000186171 -0.005956243 2 6 -0.002666163 0.000290714 0.001905525 3 6 0.000884927 -0.001694027 -0.000845468 4 6 0.001577049 0.000485626 0.000912191 5 1 -0.000162770 0.000084256 0.000178314 6 1 -0.000549597 -0.000300031 0.003104439 7 6 0.000879946 -0.000231365 -0.000346110 8 6 0.001149007 0.001638602 -0.000041525 9 1 -0.000428583 0.000799418 -0.000343857 10 6 -0.000743464 -0.000701259 -0.000133062 11 6 -0.000079553 0.000880176 0.000229617 12 1 -0.000543553 -0.000708149 0.000119089 13 1 0.000184242 0.000149577 0.000099933 14 1 -0.000097712 -0.000351389 -0.000121039 15 8 -0.001665705 -0.003435970 0.000698881 16 16 -0.000427500 0.002913212 0.000732777 17 1 0.000337158 0.001037371 0.000713558 18 1 0.000078759 0.000192654 -0.000111074 19 8 -0.001047262 -0.000863244 -0.000795944 ------------------------------------------------------------------- Cartesian Forces: Max 0.005956243 RMS 0.001406144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926310 RMS 0.000651065 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -5.82D-06 DEPred=-1.07D-05 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 3.5178D+00 7.8201D-01 Trust test= 5.42D-01 RLast= 2.61D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00542 0.01125 0.01348 0.02005 Eigenvalues --- 0.02045 0.02097 0.02129 0.02157 0.02322 Eigenvalues --- 0.02672 0.04080 0.05772 0.06977 0.07631 Eigenvalues --- 0.08443 0.11253 0.12138 0.12520 0.14084 Eigenvalues --- 0.15905 0.15985 0.16001 0.16065 0.16389 Eigenvalues --- 0.21700 0.22008 0.22362 0.22661 0.24016 Eigenvalues --- 0.25156 0.30162 0.32106 0.32705 0.33672 Eigenvalues --- 0.34668 0.34839 0.34946 0.35037 0.35972 Eigenvalues --- 0.37209 0.40062 0.41967 0.42506 0.44148 Eigenvalues --- 0.45303 0.46273 0.53802 0.57839 0.63091 Eigenvalues --- 2.65085 Eigenvalue 1 is 9.12D-05 Eigenvector: D30 D32 D28 D18 D31 1 0.29512 0.29115 0.28259 -0.27579 0.27401 D20 D33 D19 D29 D21 1 -0.27152 0.27003 -0.26721 0.26147 -0.24352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.70809036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56340 0.40676 -2.50844 1.53828 0.00000 Iteration 1 RMS(Cart)= 0.07321455 RMS(Int)= 0.00329655 Iteration 2 RMS(Cart)= 0.00406119 RMS(Int)= 0.00008574 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00008556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84596 -0.00143 0.00089 0.00113 0.00207 2.84803 R2 2.11141 -0.00293 0.00126 0.00474 0.00600 2.11740 R3 2.69212 0.00230 -0.00191 -0.00106 -0.00298 2.68914 R4 2.09049 0.00128 -0.00035 -0.00416 -0.00451 2.08598 R5 2.65599 -0.00036 0.00037 0.00180 0.00234 2.65833 R6 2.65105 0.00050 -0.00098 -0.00189 -0.00286 2.64819 R7 2.81646 -0.00059 -0.00083 -0.00087 -0.00161 2.81485 R8 2.66341 -0.00029 -0.00068 -0.00075 -0.00141 2.66200 R9 2.09697 -0.00081 0.00067 0.00012 0.00078 2.09776 R10 3.45314 0.00109 0.00031 0.00209 0.00233 3.45547 R11 2.10521 0.00005 -0.00010 0.00033 0.00023 2.10544 R12 2.05899 0.00008 -0.00002 -0.00029 -0.00031 2.05868 R13 2.63637 -0.00032 0.00075 0.00106 0.00179 2.63816 R14 2.63636 -0.00060 0.00070 0.00155 0.00224 2.63860 R15 2.05432 0.00073 -0.00032 -0.00152 -0.00184 2.05248 R16 2.64343 0.00025 -0.00021 -0.00114 -0.00139 2.64203 R17 2.05769 0.00007 0.00004 0.00003 0.00007 2.05777 R18 2.05752 -0.00026 0.00007 0.00049 0.00056 2.05808 R19 3.18867 -0.00179 0.00575 0.00193 0.00752 3.19619 R20 2.77266 0.00085 0.00001 0.00026 0.00027 2.77293 A1 1.93402 0.00159 -0.00150 -0.00382 -0.00541 1.92861 A2 1.93498 -0.00036 -0.00157 -0.00540 -0.00674 1.92823 A3 1.97378 -0.00062 0.00101 0.00352 0.00451 1.97828 A4 1.91868 -0.00086 0.00195 0.00316 0.00510 1.92378 A5 1.90250 -0.00023 -0.00185 0.00211 0.00028 1.90278 A6 1.79502 0.00032 0.00224 0.00098 0.00310 1.79812 A7 2.11653 0.00046 -0.00448 -0.00776 -0.01194 2.10459 A8 2.07231 -0.00022 0.00375 0.00618 0.00970 2.08202 A9 2.09412 -0.00024 0.00050 0.00130 0.00174 2.09587 A10 2.16005 -0.00099 -0.00443 -0.00466 -0.00874 2.15131 A11 2.07603 0.00012 0.00048 0.00005 0.00046 2.07650 A12 2.04658 0.00087 0.00366 0.00421 0.00764 2.05422 A13 1.92868 -0.00021 0.00239 0.00638 0.00869 1.93737 A14 2.02817 0.00130 -0.00430 -0.00871 -0.01286 2.01532 A15 1.90175 -0.00026 0.00070 0.00021 0.00092 1.90267 A16 1.87238 -0.00088 -0.00016 0.00361 0.00344 1.87581 A17 1.83954 0.00026 -0.00082 -0.00431 -0.00514 1.83440 A18 1.88365 -0.00030 0.00246 0.00306 0.00548 1.88913 A19 2.09145 -0.00017 0.00052 0.00106 0.00155 2.09300 A20 2.10473 0.00005 -0.00069 -0.00140 -0.00204 2.10269 A21 2.08700 0.00012 0.00017 0.00034 0.00049 2.08748 A22 2.10681 0.00020 -0.00083 -0.00147 -0.00225 2.10456 A23 2.09457 -0.00057 0.00076 0.00276 0.00350 2.09807 A24 2.08172 0.00037 0.00006 -0.00132 -0.00129 2.08043 A25 2.09523 -0.00005 0.00035 0.00092 0.00127 2.09649 A26 2.09126 0.00027 -0.00051 -0.00157 -0.00208 2.08918 A27 2.09669 -0.00022 0.00016 0.00064 0.00081 2.09750 A28 2.08935 -0.00009 0.00021 0.00058 0.00078 2.09013 A29 2.09423 0.00033 -0.00045 -0.00146 -0.00190 2.09233 A30 2.09959 -0.00024 0.00024 0.00087 0.00111 2.10070 A31 2.04219 0.00041 -0.00068 0.00785 0.00702 2.04921 A32 1.78189 -0.00135 -0.00184 0.01227 0.01016 1.79204 A33 1.82087 0.00055 0.00012 -0.00926 -0.00905 1.81182 A34 1.87334 0.00123 -0.00061 -0.00916 -0.00984 1.86350 D1 -1.48972 0.00028 0.01185 0.03881 0.05067 -1.43905 D2 1.67439 0.00012 0.01483 0.05387 0.06873 1.74312 D3 0.64580 0.00004 0.01233 0.03646 0.04883 0.69463 D4 -2.47328 -0.00012 0.01532 0.05152 0.06689 -2.40639 D5 2.65134 -0.00017 0.01468 0.03637 0.05112 2.70245 D6 -0.46774 -0.00033 0.01767 0.05144 0.06917 -0.39857 D7 -1.12794 -0.00093 -0.00199 -0.00001 -0.00193 -1.12987 D8 1.01648 0.00026 -0.00363 -0.00633 -0.00984 1.00664 D9 3.04065 -0.00021 -0.00368 -0.00205 -0.00569 3.03496 D10 0.06907 -0.00036 0.00479 0.03008 0.03485 0.10392 D11 -3.10813 -0.00010 0.00108 0.01643 0.01754 -3.09058 D12 -3.09532 -0.00019 0.00189 0.01488 0.01675 -3.07856 D13 0.01067 0.00007 -0.00182 0.00124 -0.00055 0.01012 D14 -0.02619 0.00019 -0.00116 -0.01583 -0.01698 -0.04316 D15 3.11985 0.00008 -0.00092 -0.01435 -0.01527 3.10458 D16 3.13763 0.00002 0.00202 -0.00084 0.00117 3.13879 D17 0.00048 -0.00009 0.00226 0.00064 0.00287 0.00335 D18 -2.43446 0.00026 -0.02581 -0.12232 -0.14811 -2.58258 D19 -0.29617 -0.00010 -0.02732 -0.11880 -0.14615 -0.44232 D20 1.83538 0.00022 -0.02654 -0.12081 -0.14732 1.68806 D21 0.74218 0.00002 -0.02209 -0.10882 -0.13088 0.61129 D22 2.88047 -0.00034 -0.02360 -0.10530 -0.12892 2.75156 D23 -1.27116 -0.00002 -0.02281 -0.10730 -0.13009 -1.40125 D24 -0.01220 -0.00001 0.00039 -0.00123 -0.00084 -0.01304 D25 -3.13972 -0.00020 0.00103 0.00122 0.00225 -3.13747 D26 3.09609 0.00020 -0.00327 -0.01416 -0.01751 3.07858 D27 -0.03143 0.00000 -0.00264 -0.01172 -0.01442 -0.04585 D28 -0.11027 -0.00011 0.03091 0.12731 0.15831 0.04804 D29 1.83871 0.00092 0.02945 0.11871 0.14823 1.98694 D30 2.05730 -0.00017 0.03087 0.13247 0.16340 2.22070 D31 -2.27691 0.00086 0.02942 0.12387 0.15332 -2.12359 D32 -2.25133 -0.00044 0.03102 0.13070 0.16176 -2.08957 D33 -0.30235 0.00059 0.02957 0.12211 0.15168 -0.15067 D34 -0.01032 0.00005 -0.00123 -0.00254 -0.00375 -0.01407 D35 3.13695 0.00004 -0.00089 -0.00124 -0.00212 3.13483 D36 3.13571 -0.00006 -0.00099 -0.00106 -0.00205 3.13366 D37 -0.00021 -0.00008 -0.00065 0.00024 -0.00042 -0.00062 D38 0.00249 -0.00004 0.00063 -0.00065 -0.00003 0.00246 D39 -3.13547 -0.00008 0.00107 0.00050 0.00158 -3.13389 D40 3.13012 0.00015 0.00003 -0.00304 -0.00306 3.12706 D41 -0.00785 0.00011 0.00047 -0.00190 -0.00144 -0.00929 D42 0.00881 0.00001 -0.00021 0.00254 0.00233 0.01115 D43 -3.13847 0.00003 -0.00056 0.00123 0.00068 -3.13779 D44 -3.13642 0.00006 -0.00066 0.00138 0.00071 -3.13571 D45 -0.00052 0.00008 -0.00101 0.00007 -0.00094 -0.00146 D46 0.82318 0.00034 -0.01941 -0.07619 -0.09539 0.72779 D47 -1.08607 -0.00013 -0.01839 -0.06790 -0.08618 -1.17224 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.309844 0.001800 NO RMS Displacement 0.073548 0.001200 NO Predicted change in Energy=-1.823272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464477 1.592873 -0.451570 2 6 0 0.744057 0.701100 -0.326807 3 6 0 0.616152 -0.696096 -0.428621 4 6 0 -0.659851 -1.375661 -0.787475 5 1 0 2.090862 2.356845 0.017017 6 1 0 -0.707933 1.775265 -1.529967 7 6 0 1.994375 1.274363 -0.058676 8 6 0 1.757525 -1.501012 -0.244957 9 1 0 -0.738147 -2.364219 -0.288562 10 6 0 3.000377 -0.921781 0.018529 11 6 0 3.122298 0.468275 0.105561 12 1 0 1.682434 -2.581732 -0.322906 13 1 0 3.874631 -1.557309 0.150958 14 1 0 4.090459 0.924394 0.307395 15 8 0 -1.581245 1.013941 0.213775 16 16 0 -2.183813 -0.442553 -0.399580 17 1 0 -0.346236 2.563969 0.059783 18 1 0 -0.656923 -1.600617 -1.878675 19 8 0 -2.755853 -0.142707 -1.717167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507110 0.000000 3 C 2.531337 1.406728 0.000000 4 C 2.993860 2.548747 1.489553 0.000000 5 H 2.707949 2.161849 3.419622 4.705872 0.000000 6 H 1.120480 2.170184 3.012274 3.237582 3.250331 7 C 2.510333 1.401363 2.432913 3.820823 1.089407 8 C 3.814722 2.425513 1.408671 2.480674 3.881083 9 H 3.969892 3.405080 2.153224 1.110086 5.512269 10 C 4.306936 2.800711 2.436268 3.775303 3.402442 11 C 3.800010 2.428410 2.814583 4.301425 2.153694 12 H 4.696074 3.414316 2.168814 2.675207 4.967082 13 H 5.395790 3.889622 3.419836 4.634131 4.303530 14 H 4.665869 3.413279 3.903653 5.390216 2.476817 15 O 1.423031 2.407723 2.857526 2.749848 3.914905 16 S 2.664916 3.144148 2.811572 1.828555 5.126698 17 H 1.103852 2.192823 3.434058 4.041891 2.446258 18 H 3.503147 3.109492 2.131088 1.114150 5.177400 19 O 3.140760 3.859338 3.651988 2.603408 5.722395 6 7 8 9 10 6 H 0.000000 7 C 3.117382 0.000000 8 C 4.296943 2.791684 0.000000 9 H 4.321727 4.556182 2.641099 0.000000 10 C 4.839779 2.416826 1.396285 4.018892 0.000000 11 C 4.365071 1.396052 2.421478 4.804309 1.398104 12 H 5.114125 3.877704 1.086127 2.430577 2.146855 13 H 5.910283 3.405535 2.154542 4.703402 1.088923 14 H 5.208113 2.156398 3.410317 5.872441 2.163350 15 O 2.093543 3.595429 4.205093 3.517829 4.977590 16 S 2.893909 4.530041 4.083919 2.407297 5.223055 17 H 1.811127 2.674991 4.587237 4.956003 4.832388 18 H 3.394227 4.313616 2.916936 1.765827 4.175649 19 O 2.812051 5.227174 4.937913 3.323728 6.062490 11 12 13 14 15 11 C 0.000000 12 H 3.399902 0.000000 13 H 2.161263 2.465708 0.000000 14 H 1.089090 4.299858 2.495977 0.000000 15 O 4.736325 4.885539 6.031737 5.673183 0.000000 16 S 5.407364 4.419257 6.184700 6.460251 1.691350 17 H 4.052747 5.544384 5.899912 4.736431 1.987850 18 H 4.743418 2.975835 4.965507 5.804499 3.473993 19 O 6.184521 5.252733 7.032376 7.218694 2.538912 16 17 18 19 16 S 0.000000 17 H 3.553432 0.000000 18 H 2.420790 4.604119 0.000000 19 O 1.467369 4.036074 2.560682 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 0.472249 1.618810 0.195289 2 6 0 -0.741886 0.727611 0.140337 3 6 0 -0.601077 -0.668306 0.037989 4 6 0 0.714279 -1.363933 0.106613 5 1 0 -2.124069 2.387739 0.224810 6 1 0 0.878329 1.664875 1.238579 7 6 0 -2.018041 1.306611 0.142789 8 6 0 -1.757802 -1.464487 -0.073530 9 1 0 0.714308 -2.277995 -0.523293 10 6 0 -3.025861 -0.880027 -0.066883 11 6 0 -3.158497 0.507014 0.048103 12 1 0 -1.672570 -2.544571 -0.149855 13 1 0 -3.910625 -1.509769 -0.146702 14 1 0 -4.145766 0.966722 0.057271 15 8 0 1.473301 1.152322 -0.702096 16 16 0 2.161543 -0.359409 -0.383255 17 1 0 0.277832 2.645420 -0.160748 18 1 0 0.878504 -1.728107 1.146680 19 8 0 2.929097 -0.221513 0.859733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3757185 0.6949237 0.5728380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4785994303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000240 -0.002598 -0.001896 Ang= -0.37 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) = -0.780156147911E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004111883 -0.001159055 -0.009182883 2 6 -0.003891857 0.000190663 0.003068207 3 6 0.001583728 -0.002266494 -0.001589765 4 6 0.002140008 0.000794877 0.001506299 5 1 -0.000201046 0.000128668 0.000229320 6 1 -0.000636138 -0.000146685 0.004789218 7 6 0.001138908 -0.000357944 -0.000511777 8 6 0.001434220 0.002517512 -0.000025075 9 1 -0.000512961 0.001325001 -0.000421581 10 6 -0.000990569 -0.001033760 -0.000230848 11 6 -0.000073356 0.001255839 0.000316182 12 1 -0.000783520 -0.001087285 0.000149892 13 1 0.000241553 0.000212514 0.000172892 14 1 -0.000151074 -0.000502897 -0.000152370 15 8 -0.002066613 -0.005267041 0.001041569 16 16 -0.000524676 0.004728956 0.000551570 17 1 0.000531492 0.001831298 0.001067995 18 1 0.000005295 0.000265085 -0.000163906 19 8 -0.001355277 -0.001429250 -0.000614940 ------------------------------------------------------------------- Cartesian Forces: Max 0.009182883 RMS 0.002101736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004494999 RMS 0.000962111 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -5.07D-05 DEPred=-1.82D-05 R= 2.78D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 3.5178D+00 1.6556D+00 Trust test= 2.78D+00 RLast= 5.52D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00538 0.01046 0.01331 0.02010 Eigenvalues --- 0.02086 0.02111 0.02129 0.02157 0.02325 Eigenvalues --- 0.02650 0.04126 0.05795 0.07026 0.07645 Eigenvalues --- 0.08536 0.11170 0.12110 0.12634 0.14200 Eigenvalues --- 0.15979 0.15994 0.16004 0.16084 0.16414 Eigenvalues --- 0.21270 0.22003 0.22382 0.22659 0.23962 Eigenvalues --- 0.24784 0.30352 0.32091 0.32732 0.33250 Eigenvalues --- 0.34640 0.34839 0.34947 0.35039 0.35678 Eigenvalues --- 0.37170 0.39797 0.42201 0.42555 0.43990 Eigenvalues --- 0.45323 0.46483 0.54450 0.57831 0.65474 Eigenvalues --- 2.38785 Eigenvalue 1 is 3.62D-05 Eigenvector: D30 D32 D28 D31 D33 1 0.29691 0.29511 0.28904 0.27951 0.27770 D29 D20 D18 D19 D23 1 0.27164 -0.26282 -0.26238 -0.25990 -0.23580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.57371133D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.40065 -5.86765 -0.09327 1.56484 1.99543 Iteration 1 RMS(Cart)= 0.09039404 RMS(Int)= 0.00760641 Iteration 2 RMS(Cart)= 0.00622425 RMS(Int)= 0.00582622 Iteration 3 RMS(Cart)= 0.00001706 RMS(Int)= 0.00582620 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00582620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84803 -0.00204 -0.00399 -0.00026 -0.00820 2.83982 R2 2.11740 -0.00449 -0.01507 0.00219 -0.01288 2.10452 R3 2.68914 0.00293 0.00246 0.00426 0.00191 2.69105 R4 2.08598 0.00216 0.01021 -0.00313 0.00708 2.09306 R5 2.65833 -0.00088 -0.00041 -0.00037 0.00240 2.66074 R6 2.64819 0.00067 0.00411 -0.00055 0.00445 2.65264 R7 2.81485 -0.00097 -0.00064 -0.00098 0.00301 2.81786 R8 2.66200 -0.00060 -0.00068 -0.00024 0.00057 2.66257 R9 2.09776 -0.00133 -0.00375 0.00119 -0.00256 2.09520 R10 3.45547 0.00134 0.00167 0.00019 0.00620 3.46166 R11 2.10544 0.00011 -0.00233 -0.00178 -0.00411 2.10133 R12 2.05868 0.00013 0.00048 -0.00009 0.00038 2.05907 R13 2.63816 -0.00042 -0.00234 0.00049 -0.00335 2.63481 R14 2.63860 -0.00085 -0.00318 0.00061 -0.00348 2.63512 R15 2.05248 0.00113 0.00384 -0.00066 0.00318 2.05566 R16 2.64203 0.00035 0.00190 0.00011 -0.00041 2.64162 R17 2.05777 0.00009 0.00012 0.00010 0.00022 2.05799 R18 2.05808 -0.00037 -0.00117 0.00028 -0.00090 2.05719 R19 3.19619 -0.00310 -0.00670 0.00131 -0.00726 3.18893 R20 2.77293 0.00079 -0.00318 0.00044 -0.00274 2.77018 A1 1.92861 0.00234 0.01225 -0.00207 0.01008 1.93869 A2 1.92823 -0.00048 0.02029 -0.00462 0.02252 1.95076 A3 1.97828 -0.00091 -0.01220 0.00358 -0.01172 1.96656 A4 1.92378 -0.00123 -0.01379 0.00005 -0.01530 1.90848 A5 1.90278 -0.00037 -0.00256 0.00438 0.00227 1.90505 A6 1.79812 0.00043 -0.00619 -0.00117 -0.00992 1.78820 A7 2.10459 0.00063 0.01755 -0.00462 0.02463 2.12921 A8 2.08202 -0.00027 -0.01384 0.00390 -0.02002 2.06199 A9 2.09587 -0.00035 -0.00414 0.00062 -0.00395 2.09192 A10 2.15131 -0.00149 -0.00710 -0.00357 0.00958 2.16089 A11 2.07650 0.00028 0.00176 0.00049 -0.00206 2.07444 A12 2.05422 0.00122 0.00537 0.00299 -0.00652 2.04770 A13 1.93737 -0.00040 -0.00563 0.00112 -0.01292 1.92445 A14 2.01532 0.00186 -0.00672 -0.00514 0.01751 2.03283 A15 1.90267 -0.00027 0.01123 0.00250 0.00530 1.90797 A16 1.87581 -0.00117 -0.00448 0.00129 -0.01362 1.86220 A17 1.83440 0.00036 0.00872 -0.00269 0.00900 1.84340 A18 1.88913 -0.00050 -0.00157 0.00312 -0.00594 1.88319 A19 2.09300 -0.00021 -0.00235 0.00024 -0.00332 2.08968 A20 2.10269 0.00007 0.00215 -0.00072 0.00385 2.10653 A21 2.08748 0.00014 0.00021 0.00048 -0.00052 2.08697 A22 2.10456 0.00030 0.00167 -0.00086 0.00448 2.10904 A23 2.09807 -0.00082 -0.00642 0.00071 -0.00752 2.09055 A24 2.08043 0.00052 0.00481 0.00015 0.00315 2.08357 A25 2.09649 -0.00014 -0.00136 0.00031 -0.00139 2.09511 A26 2.08918 0.00042 0.00395 -0.00041 0.00372 2.09290 A27 2.09750 -0.00027 -0.00259 0.00010 -0.00232 2.09518 A28 2.09013 -0.00016 -0.00009 0.00017 -0.00087 2.08926 A29 2.09233 0.00048 0.00344 -0.00032 0.00360 2.09593 A30 2.10070 -0.00032 -0.00334 0.00015 -0.00271 2.09799 A31 2.04921 0.00058 0.01035 -0.00077 0.01935 2.06856 A32 1.79204 -0.00187 -0.03510 0.00279 -0.00366 1.78839 A33 1.81182 0.00074 0.02118 -0.00027 0.01863 1.83045 A34 1.86350 0.00179 0.03457 -0.00708 0.02145 1.88495 D1 -1.43905 0.00041 -0.10970 0.02983 -0.08061 -1.51965 D2 1.74312 0.00011 -0.14097 0.03290 -0.10922 1.63389 D3 0.69463 0.00012 -0.10417 0.02535 -0.07749 0.61714 D4 -2.40639 -0.00018 -0.13544 0.02842 -0.10610 -2.51250 D5 2.70245 -0.00021 -0.10656 0.02308 -0.08263 2.61982 D6 -0.39857 -0.00051 -0.13783 0.02615 -0.11125 -0.50982 D7 -1.12987 -0.00136 0.07609 -0.00483 0.06729 -1.06258 D8 1.00664 0.00045 0.09587 -0.01052 0.08476 1.09140 D9 3.03496 -0.00030 0.08417 -0.00607 0.07577 3.11073 D10 0.10392 -0.00066 -0.06599 0.00238 -0.06239 0.04153 D11 -3.09058 -0.00020 -0.02886 0.00046 -0.02852 -3.11910 D12 -3.07856 -0.00035 -0.03393 -0.00064 -0.03365 -3.11221 D13 0.01012 0.00011 0.00320 -0.00256 0.00022 0.01034 D14 -0.04316 0.00032 0.02857 -0.00124 0.02872 -0.01444 D15 3.10458 0.00017 0.02331 -0.00064 0.02446 3.12905 D16 3.13879 0.00000 -0.00154 0.00194 0.00005 3.13884 D17 0.00335 -0.00015 -0.00680 0.00253 -0.00421 -0.00086 D18 -2.58258 0.00037 0.25039 -0.04312 0.20304 -2.37954 D19 -0.44232 -0.00011 0.23435 -0.04439 0.18742 -0.25490 D20 1.68806 0.00033 0.23659 -0.04197 0.19637 1.88443 D21 0.61129 -0.00005 0.21421 -0.04116 0.16953 0.78083 D22 2.75156 -0.00053 0.19817 -0.04243 0.15391 2.90547 D23 -1.40125 -0.00009 0.20041 -0.04001 0.16286 -1.23839 D24 -0.01304 0.00000 0.00035 0.00151 0.00233 -0.01071 D25 -3.13747 -0.00031 -0.00858 0.00127 -0.00729 3.13843 D26 3.07858 0.00035 0.03412 -0.00050 0.03449 3.11308 D27 -0.04585 0.00004 0.02519 -0.00074 0.02487 -0.02097 D28 0.04804 -0.00015 -0.21161 0.05178 -0.16131 -0.11327 D29 1.98694 0.00138 -0.18041 0.04500 -0.13291 1.85403 D30 2.22070 -0.00029 -0.22761 0.05064 -0.17687 2.04383 D31 -2.12359 0.00124 -0.19642 0.04385 -0.14847 -2.27206 D32 -2.08957 -0.00070 -0.22040 0.04966 -0.17591 -2.26547 D33 -0.15067 0.00084 -0.18921 0.04288 -0.14751 -0.29818 D34 -0.01407 0.00010 0.00671 -0.00140 0.00557 -0.00850 D35 3.13483 0.00007 0.00262 -0.00071 0.00184 3.13667 D36 3.13366 -0.00005 0.00145 -0.00081 0.00133 3.13499 D37 -0.00062 -0.00008 -0.00264 -0.00012 -0.00240 -0.00303 D38 0.00246 -0.00006 -0.00047 -0.00040 -0.00099 0.00148 D39 -3.13389 -0.00014 -0.00292 0.00049 -0.00261 -3.13650 D40 3.12706 0.00023 0.00839 -0.00016 0.00849 3.13555 D41 -0.00929 0.00015 0.00594 0.00073 0.00687 -0.00242 D42 0.01115 0.00001 -0.00305 0.00033 -0.00297 0.00818 D43 -3.13779 0.00004 0.00105 -0.00036 0.00079 -3.13700 D44 -3.13571 0.00009 -0.00060 -0.00056 -0.00133 -3.13704 D45 -0.00146 0.00012 0.00351 -0.00125 0.00244 0.00098 D46 0.72779 0.00064 0.07341 -0.03147 0.04989 0.77767 D47 -1.17224 -0.00005 0.05356 -0.02987 0.02334 -1.14890 Item Value Threshold Converged? Maximum Force 0.004495 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.395947 0.001800 NO RMS Displacement 0.090701 0.001200 NO Predicted change in Energy=-2.159398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461971 1.608588 -0.411183 2 6 0 0.726574 0.695687 -0.300335 3 6 0 0.608132 -0.701748 -0.425281 4 6 0 -0.673439 -1.402257 -0.725923 5 1 0 2.072015 2.352890 0.043381 6 1 0 -0.654717 1.888184 -1.471807 7 6 0 1.982326 1.271032 -0.050374 8 6 0 1.762117 -1.497453 -0.282566 9 1 0 -0.783460 -2.295968 -0.079036 10 6 0 3.005104 -0.916082 -0.034630 11 6 0 3.118293 0.472715 0.077258 12 1 0 1.687311 -2.578890 -0.373267 13 1 0 3.888084 -1.545171 0.068359 14 1 0 4.088043 0.929712 0.266528 15 8 0 -1.634295 1.018859 0.141783 16 16 0 -2.206739 -0.419185 -0.530541 17 1 0 -0.350371 2.530150 0.193005 18 1 0 -0.645722 -1.788689 -1.768224 19 8 0 -2.648595 -0.135034 -1.899094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502769 0.000000 3 C 2.546168 1.408001 0.000000 4 C 3.034629 2.557838 1.491148 0.000000 5 H 2.679868 2.162099 3.419563 4.714921 0.000000 6 H 1.113664 2.168493 3.065576 3.373974 3.153857 7 C 2.493735 1.403715 2.433275 3.828306 1.089611 8 C 3.822382 2.425393 1.408970 2.477410 3.876522 9 H 3.931824 3.358449 2.144283 1.108732 5.457161 10 C 4.305388 2.803587 2.438037 3.774378 3.400430 11 C 3.787753 2.431587 2.816526 4.305561 2.151954 12 H 4.706998 3.413385 2.165871 2.661197 4.964278 13 H 5.394361 3.892625 3.422444 4.632364 4.300420 14 H 4.650031 3.416954 3.905130 5.393955 2.477822 15 O 1.424042 2.423553 2.882799 2.745535 3.940311 16 S 2.677747 3.146468 2.830975 1.831834 5.130450 17 H 1.107598 2.183677 3.427268 4.051250 2.433466 18 H 3.662898 3.195313 2.134733 1.111976 5.274532 19 O 3.167873 3.825950 3.619331 2.623628 5.678656 6 7 8 9 10 6 H 0.000000 7 C 3.058652 0.000000 8 C 4.326422 2.786918 0.000000 9 H 4.411748 4.513744 2.675633 0.000000 10 C 4.829460 2.414496 1.394447 4.032279 0.000000 11 C 4.317264 1.394281 2.418729 4.786827 1.397887 12 H 5.162039 3.874686 1.087810 2.504261 2.148531 13 H 5.898905 3.402500 2.155263 4.733787 1.089042 14 H 5.141425 2.156610 3.406254 5.852859 2.161113 15 O 2.078213 3.630491 4.248236 3.429396 5.029825 16 S 2.935763 4.542649 4.120191 2.398311 5.258911 17 H 1.810068 2.661971 4.572784 4.853142 4.815345 18 H 3.688813 4.384010 2.844238 1.769085 4.134649 19 O 2.872548 5.180755 4.891189 3.385406 6.004213 11 12 13 14 15 11 C 0.000000 12 H 3.400438 0.000000 13 H 2.159750 2.471237 0.000000 14 H 1.088615 4.299203 2.490844 0.000000 15 O 4.784300 4.923631 6.089031 5.724391 0.000000 16 S 5.433312 4.455635 6.226828 6.486842 1.687508 17 H 4.034608 5.529476 5.881179 4.718720 1.983705 18 H 4.763147 2.830789 4.897727 5.825672 3.536627 19 O 6.126363 5.205829 6.970475 7.155829 2.554496 16 17 18 19 16 S 0.000000 17 H 3.559241 0.000000 18 H 2.417473 4.752476 0.000000 19 O 1.465918 4.094132 2.600616 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 0.458363 1.638507 0.133078 2 6 0 -0.735245 0.726401 0.092140 3 6 0 -0.602640 -0.671774 -0.007811 4 6 0 0.708658 -1.381353 -0.030540 5 1 0 -2.113190 2.387461 0.221825 6 1 0 0.828372 1.767415 1.175539 7 6 0 -2.013011 1.305415 0.141880 8 6 0 -1.767125 -1.462638 -0.068677 9 1 0 0.704596 -2.170840 -0.808988 10 6 0 -3.031944 -0.877686 -0.018230 11 6 0 -3.157199 0.510182 0.092327 12 1 0 -1.682127 -2.544140 -0.149048 13 1 0 -3.921984 -1.503747 -0.061673 14 1 0 -4.143266 0.969341 0.136241 15 8 0 1.518348 1.158406 -0.687795 16 16 0 2.190660 -0.348848 -0.335854 17 1 0 0.249851 2.634515 -0.304257 18 1 0 0.855785 -1.913428 0.934727 19 8 0 2.858184 -0.254322 0.965833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424149 0.6942456 0.5717588 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1677270324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003673 0.002593 0.000966 Ang= -0.53 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) = -0.778854911608E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736118 -0.000347779 -0.004946631 2 6 -0.000877838 -0.002829282 0.001162121 3 6 -0.000389904 0.001392250 -0.000061729 4 6 0.000847957 0.002606341 0.001316999 5 1 -0.000016667 0.000155773 0.000111844 6 1 -0.000271003 -0.000062510 0.001404258 7 6 0.000164039 -0.000108542 -0.000265908 8 6 0.000172231 0.000619217 0.000098121 9 1 -0.000295020 0.000076337 -0.000253293 10 6 -0.000229470 -0.001355457 -0.000300572 11 6 0.000496588 0.001212303 0.000176139 12 1 -0.000207381 -0.000511468 -0.000045038 13 1 0.000067811 -0.000024967 0.000068150 14 1 -0.000030289 -0.000098847 -0.000009429 15 8 -0.001563980 -0.004929055 0.001419420 16 16 0.000936201 0.003804630 0.000809894 17 1 0.000125840 0.001232134 0.000460037 18 1 0.000280928 0.000127921 -0.000608165 19 8 0.000053838 -0.000959000 -0.000536220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004946631 RMS 0.001335178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003692294 RMS 0.000703583 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= 1.30D-04 DEPred=-2.16D-04 R=-6.03D-01 Trust test=-6.03D-01 RLast= 6.58D-01 DXMaxT set to 1.05D+00 ITU= -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00542 0.01062 0.01337 0.02017 Eigenvalues --- 0.02076 0.02113 0.02128 0.02157 0.02319 Eigenvalues --- 0.02659 0.04209 0.05794 0.06854 0.07618 Eigenvalues --- 0.08484 0.11324 0.12228 0.12718 0.14370 Eigenvalues --- 0.15989 0.15999 0.16031 0.16217 0.16401 Eigenvalues --- 0.21486 0.22011 0.22412 0.22651 0.24066 Eigenvalues --- 0.25084 0.30433 0.32065 0.32693 0.33845 Eigenvalues --- 0.34627 0.34839 0.34946 0.35043 0.35690 Eigenvalues --- 0.37100 0.39807 0.41815 0.43069 0.44296 Eigenvalues --- 0.45322 0.46486 0.54920 0.57730 0.66309 Eigenvalues --- 1.77972 Eigenvalue 1 is 3.48D-05 Eigenvector: D30 D32 D28 D31 D33 1 0.29662 0.29157 0.28609 0.27964 0.27459 D18 D29 D20 D19 D21 1 -0.26932 0.26910 -0.26536 -0.26325 -0.24088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.29671601D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18634 3.99555 -8.77084 0.15082 5.43813 Iteration 1 RMS(Cart)= 0.02356504 RMS(Int)= 0.00512208 Iteration 2 RMS(Cart)= 0.00043322 RMS(Int)= 0.00511041 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00511041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83982 0.00033 0.00369 -0.00006 0.00005 2.83987 R2 2.10452 -0.00131 -0.00285 0.00300 0.00015 2.10467 R3 2.69105 0.00188 0.00119 0.00252 -0.00058 2.69047 R4 2.09306 0.00129 0.00279 -0.00305 -0.00026 2.09280 R5 2.66074 -0.00294 -0.00259 0.00061 0.00069 2.66143 R6 2.65264 0.00054 -0.00034 -0.00112 -0.00070 2.65194 R7 2.81786 -0.00195 -0.00349 -0.00105 -0.00047 2.81739 R8 2.66257 -0.00003 -0.00150 -0.00039 -0.00060 2.66196 R9 2.09520 -0.00018 -0.00260 0.00237 -0.00023 2.09497 R10 3.46166 -0.00095 -0.00347 0.00127 0.00176 3.46342 R11 2.10133 0.00053 0.00200 -0.00220 -0.00020 2.10113 R12 2.05907 0.00016 0.00001 -0.00007 -0.00006 2.05901 R13 2.63481 0.00033 0.00104 0.00077 0.00050 2.63531 R14 2.63512 -0.00027 0.00049 0.00082 0.00054 2.63566 R15 2.05566 0.00053 0.00065 -0.00082 -0.00018 2.05549 R16 2.64162 0.00107 0.00202 -0.00034 -0.00042 2.64121 R17 2.05799 0.00008 -0.00011 0.00014 0.00003 2.05802 R18 2.05719 -0.00007 -0.00018 0.00027 0.00010 2.05728 R19 3.18893 -0.00369 -0.00450 0.00663 0.00054 3.18947 R20 2.77018 0.00030 -0.00087 0.00057 -0.00030 2.76988 A1 1.93869 0.00096 0.00347 -0.00318 0.00033 1.93902 A2 1.95076 -0.00011 -0.00383 -0.00444 -0.00272 1.94803 A3 1.96656 -0.00037 -0.00049 0.00382 0.00067 1.96724 A4 1.90848 -0.00029 0.00136 0.00143 0.00152 1.91000 A5 1.90505 -0.00030 -0.00270 0.00237 0.00005 1.90510 A6 1.78820 0.00002 0.00190 0.00042 0.00021 1.78841 A7 2.12921 -0.00027 -0.00694 -0.00602 -0.00295 2.12626 A8 2.06199 0.00030 0.00607 0.00519 0.00264 2.06464 A9 2.09192 -0.00003 -0.00020 0.00078 0.00028 2.09219 A10 2.16089 -0.00067 -0.01681 -0.00312 -0.00234 2.15856 A11 2.07444 0.00080 0.00381 0.00008 0.00012 2.07456 A12 2.04770 -0.00014 0.01209 0.00296 0.00218 2.04988 A13 1.92445 -0.00011 0.00811 0.00105 0.00168 1.92613 A14 2.03283 0.00151 -0.02648 -0.00165 -0.00235 2.03048 A15 1.90797 -0.00072 0.00681 0.00131 0.00083 1.90880 A16 1.86220 -0.00083 0.01173 -0.00230 0.00017 1.86236 A17 1.84340 0.00022 -0.00133 -0.00261 -0.00135 1.84205 A18 1.88319 -0.00017 0.00342 0.00405 0.00104 1.88423 A19 2.08968 -0.00004 0.00110 0.00032 0.00039 2.09008 A20 2.10653 0.00005 -0.00181 -0.00067 -0.00040 2.10613 A21 2.08697 -0.00001 0.00070 0.00035 0.00001 2.08698 A22 2.10904 0.00004 -0.00281 -0.00075 -0.00038 2.10866 A23 2.09055 -0.00019 0.00150 0.00065 0.00058 2.09113 A24 2.08357 0.00016 0.00128 0.00009 -0.00020 2.08337 A25 2.09511 -0.00046 0.00001 0.00048 0.00020 2.09531 A26 2.09290 0.00026 0.00015 -0.00071 -0.00041 2.09249 A27 2.09518 0.00020 -0.00017 0.00022 0.00020 2.09538 A28 2.08926 -0.00041 0.00091 0.00011 0.00018 2.08944 A29 2.09593 0.00028 -0.00030 -0.00049 -0.00037 2.09556 A30 2.09799 0.00013 -0.00061 0.00038 0.00019 2.09819 A31 2.06856 -0.00064 -0.00420 -0.00140 0.00310 2.07166 A32 1.78839 -0.00073 -0.02701 0.00491 0.00347 1.79186 A33 1.83045 -0.00060 -0.00137 0.00092 -0.00267 1.82779 A34 1.88495 0.00110 0.01192 -0.00801 -0.00147 1.88348 D1 -1.51965 0.00017 -0.02222 0.04222 0.01939 -1.50026 D2 1.63389 -0.00007 -0.02343 0.04674 0.02231 1.65620 D3 0.61714 0.00041 -0.02025 0.03863 0.01965 0.63679 D4 -2.51250 0.00017 -0.02147 0.04315 0.02256 -2.48993 D5 2.61982 0.00012 -0.02082 0.03871 0.01859 2.63841 D6 -0.50982 -0.00012 -0.02204 0.04324 0.02150 -0.48831 D7 -1.06258 -0.00103 0.01309 -0.01119 -0.00167 -1.06425 D8 1.09140 -0.00009 0.01584 -0.01727 -0.00204 1.08936 D9 3.11073 -0.00054 0.01457 -0.01378 -0.00125 3.10948 D10 0.04153 -0.00010 0.00049 0.00360 0.00524 0.04677 D11 -3.11910 -0.00023 0.00461 -0.00132 0.00313 -3.11597 D12 -3.11221 0.00014 0.00237 -0.00097 0.00229 -3.10992 D13 0.01034 0.00001 0.00648 -0.00589 0.00019 0.01053 D14 -0.01444 0.00022 -0.00476 0.00063 -0.00289 -0.01733 D15 3.12905 0.00019 -0.00609 0.00171 -0.00277 3.12628 D16 3.13884 -0.00001 -0.00480 0.00510 -0.00001 3.13883 D17 -0.00086 -0.00004 -0.00613 0.00618 0.00011 -0.00075 D18 -2.37954 -0.00029 0.02046 -0.05976 -0.04307 -2.42261 D19 -0.25490 -0.00037 0.02247 -0.06322 -0.04322 -0.29812 D20 1.88443 -0.00008 0.01360 -0.05795 -0.04288 1.84155 D21 0.78083 -0.00017 0.01699 -0.05488 -0.04097 0.73986 D22 2.90547 -0.00025 0.01900 -0.05835 -0.04112 2.86435 D23 -1.23839 0.00004 0.01013 -0.05308 -0.04078 -1.27917 D24 -0.01071 0.00002 -0.00298 0.00241 -0.00014 -0.01085 D25 3.13843 0.00001 -0.00278 0.00291 0.00016 3.13858 D26 3.11308 -0.00011 -0.00069 -0.00226 -0.00217 3.11091 D27 -0.02097 -0.00011 -0.00049 -0.00176 -0.00187 -0.02284 D28 -0.11327 -0.00033 -0.02099 0.07239 0.05037 -0.06290 D29 1.85403 0.00039 -0.01902 0.06583 0.04914 1.90317 D30 2.04383 -0.00009 -0.01987 0.07078 0.05109 2.09492 D31 -2.27206 0.00063 -0.01790 0.06423 0.04986 -2.22220 D32 -2.26547 -0.00031 -0.01401 0.06856 0.05010 -2.21537 D33 -0.29818 0.00040 -0.01204 0.06200 0.04887 -0.24931 D34 -0.00850 0.00005 0.00215 -0.00283 -0.00045 -0.00894 D35 3.13667 0.00003 0.00188 -0.00189 -0.00008 3.13659 D36 3.13499 0.00002 0.00081 -0.00175 -0.00033 3.13466 D37 -0.00303 0.00000 0.00054 -0.00082 0.00004 -0.00299 D38 0.00148 -0.00001 -0.00100 0.00091 -0.00019 0.00129 D39 -3.13650 -0.00004 -0.00194 0.00189 -0.00022 -3.13672 D40 3.13555 -0.00001 -0.00114 0.00042 -0.00048 3.13507 D41 -0.00242 -0.00004 -0.00208 0.00139 -0.00051 -0.00293 D42 0.00818 -0.00003 0.00144 -0.00073 0.00049 0.00866 D43 -3.13700 0.00000 0.00169 -0.00166 0.00012 -3.13688 D44 -3.13704 0.00000 0.00236 -0.00170 0.00051 -3.13653 D45 0.00098 0.00002 0.00261 -0.00264 0.00014 0.00112 D46 0.77767 0.00044 0.00376 -0.04124 -0.03085 0.74682 D47 -1.14890 0.00104 0.01314 -0.04151 -0.02885 -1.17775 Item Value Threshold Converged? Maximum Force 0.003692 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.097715 0.001800 NO RMS Displacement 0.023669 0.001200 NO Predicted change in Energy=-1.505569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458259 1.608022 -0.425236 2 6 0 0.731330 0.697349 -0.307165 3 6 0 0.611692 -0.700498 -0.430472 4 6 0 -0.669574 -1.396286 -0.741955 5 1 0 2.076340 2.353354 0.043222 6 1 0 -0.659051 1.869364 -1.489101 7 6 0 1.985604 1.271503 -0.049236 8 6 0 1.763038 -1.497615 -0.277814 9 1 0 -0.769983 -2.313157 -0.126913 10 6 0 3.005157 -0.917183 -0.021847 11 6 0 3.119572 0.471462 0.087920 12 1 0 1.687805 -2.579043 -0.367147 13 1 0 3.886290 -1.547548 0.089013 14 1 0 4.088549 0.927643 0.283307 15 8 0 -1.624020 1.024903 0.147475 16 16 0 -2.203692 -0.424753 -0.493713 17 1 0 -0.343581 2.539695 0.162391 18 1 0 -0.652189 -1.745895 -1.797288 19 8 0 -2.696335 -0.153981 -1.847385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502794 0.000000 3 C 2.544423 1.408366 0.000000 4 C 3.028338 2.556341 1.490901 0.000000 5 H 2.683126 2.161984 3.419882 4.713422 0.000000 6 H 1.113745 2.168814 3.056089 3.350046 3.172480 7 C 2.495413 1.403347 2.433467 3.827130 1.089580 8 C 3.821110 2.425521 1.408651 2.478567 3.877007 9 H 3.944846 3.368914 2.145191 1.108608 5.468713 10 C 4.305187 2.803285 2.437744 3.775147 3.400492 11 C 3.788928 2.431217 2.816324 4.305206 2.152173 12 H 4.705367 3.413677 2.165862 2.663950 4.964666 13 H 5.394181 3.892338 3.422039 4.633496 4.300588 14 H 4.651711 3.416520 3.904978 5.393657 2.477757 15 O 1.423736 2.421087 2.882610 2.750310 3.932978 16 S 2.680187 3.147741 2.829563 1.832763 5.130776 17 H 1.107461 2.184068 3.429706 4.051673 2.430009 18 H 3.628897 3.178684 2.135049 1.111870 5.257013 19 O 3.183731 3.853041 3.639968 2.621652 5.713103 6 7 8 9 10 6 H 0.000000 7 C 3.069992 0.000000 8 C 4.320912 2.787435 0.000000 9 H 4.400152 4.522065 2.665348 0.000000 10 C 4.831573 2.414660 1.394732 4.026346 0.000000 11 C 4.326560 1.394547 2.418927 4.788412 1.397667 12 H 5.153139 3.875107 1.087716 2.483774 2.148587 13 H 5.901344 3.402759 2.155285 4.723734 1.089058 14 H 5.154413 2.156665 3.406572 5.854605 2.161074 15 O 2.079102 3.623381 4.244541 3.456488 5.022912 16 S 2.939335 4.541481 4.114924 2.399194 5.253309 17 H 1.810053 2.660488 4.575095 4.880131 4.816429 18 H 3.628377 4.372450 2.864222 1.767997 4.149112 19 O 2.893582 5.214009 4.914765 3.366437 6.035070 11 12 13 14 15 11 C 0.000000 12 H 3.400385 0.000000 13 H 2.159690 2.470911 0.000000 14 H 1.088666 4.299245 2.491030 0.000000 15 O 4.776140 4.921529 6.081484 5.715012 0.000000 16 S 5.429424 4.449802 6.219978 6.482672 1.687793 17 H 4.034422 5.532487 5.882410 4.717744 1.983518 18 H 4.764122 2.866184 4.918868 5.826772 3.521914 19 O 6.161278 5.224243 7.001615 7.193358 2.553251 16 17 18 19 16 S 0.000000 17 H 3.560680 0.000000 18 H 2.419067 4.722484 0.000000 19 O 1.465757 4.102503 2.591376 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 0.454630 1.637069 0.154865 2 6 0 -0.739752 0.726386 0.104894 3 6 0 -0.603886 -0.672038 0.007690 4 6 0 0.709967 -1.376707 0.003914 5 1 0 -2.121201 2.385654 0.217146 6 1 0 0.828437 1.751142 1.197785 7 6 0 -2.018371 1.303733 0.139315 8 6 0 -1.766047 -1.464640 -0.066208 9 1 0 0.706048 -2.196030 -0.742883 10 6 0 -3.032343 -0.881089 -0.030968 11 6 0 -3.160842 0.506441 0.077299 12 1 0 -1.679022 -2.546039 -0.144497 13 1 0 -3.920805 -1.508630 -0.084573 14 1 0 -4.147967 0.964420 0.109461 15 8 0 1.509060 1.165247 -0.677353 16 16 0 2.183915 -0.347031 -0.351421 17 1 0 0.246328 2.639147 -0.268123 18 1 0 0.866102 -1.870945 0.987584 19 8 0 2.893353 -0.257891 0.928107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3527221 0.6927538 0.5701381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0886842785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000307 -0.000900 -0.000642 Ang= -0.13 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) = -0.779292261788E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904593 -0.000430702 -0.005266966 2 6 -0.000963350 -0.002894063 0.001204856 3 6 -0.000442522 0.001404272 -0.000051296 4 6 0.000926313 0.002772701 0.001448968 5 1 -0.000029783 0.000164801 0.000125053 6 1 -0.000308647 -0.000055199 0.001551330 7 6 0.000234392 -0.000137590 -0.000277750 8 6 0.000269359 0.000672643 0.000116374 9 1 -0.000367687 0.000080863 -0.000276511 10 6 -0.000295562 -0.001450553 -0.000323492 11 6 0.000484416 0.001323133 0.000192029 12 1 -0.000229508 -0.000545429 -0.000042533 13 1 0.000077180 -0.000013286 0.000066106 14 1 -0.000039523 -0.000118740 -0.000016390 15 8 -0.001680846 -0.005222148 0.001586629 16 16 0.001014263 0.004034817 0.000866184 17 1 0.000144744 0.001303250 0.000430316 18 1 0.000310528 0.000168709 -0.000688992 19 8 -0.000008360 -0.001057481 -0.000643917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266966 RMS 0.001421504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893595 RMS 0.000748621 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -4.37D-05 DEPred=-1.51D-05 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.7589D+00 5.2019D-01 Trust test= 2.90D+00 RLast= 1.73D-01 DXMaxT set to 1.05D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00066 0.00292 0.00746 0.01274 0.01760 Eigenvalues --- 0.02020 0.02075 0.02128 0.02156 0.02291 Eigenvalues --- 0.02581 0.03700 0.04265 0.05837 0.06937 Eigenvalues --- 0.07667 0.11172 0.11323 0.12227 0.12906 Eigenvalues --- 0.15473 0.15988 0.16000 0.16040 0.16248 Eigenvalues --- 0.20051 0.22008 0.22360 0.22454 0.23483 Eigenvalues --- 0.24072 0.25058 0.30410 0.32141 0.32826 Eigenvalues --- 0.33753 0.34685 0.34840 0.34946 0.35057 Eigenvalues --- 0.35902 0.37204 0.40187 0.42132 0.42980 Eigenvalues --- 0.44839 0.45321 0.46451 0.55496 0.57980 Eigenvalues --- 0.67454 Use linear search instead of GDIIS. RFO step: Lambda=-1.62539159D-03 EMin=-6.61298378D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13895403 RMS(Int)= 0.02302207 Iteration 2 RMS(Cart)= 0.03085645 RMS(Int)= 0.00334128 Iteration 3 RMS(Cart)= 0.00073703 RMS(Int)= 0.00327516 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00327516 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00327516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83987 0.00027 0.00000 -0.01103 -0.01251 2.82736 R2 2.10467 -0.00144 0.00000 -0.06019 -0.06019 2.04448 R3 2.69047 0.00207 0.00000 0.03329 0.03362 2.72410 R4 2.09280 0.00134 0.00000 0.04132 0.04132 2.13412 R5 2.66143 -0.00308 0.00000 -0.01854 -0.02178 2.63965 R6 2.65194 0.00057 0.00000 0.00327 0.00247 2.65441 R7 2.81739 -0.00205 0.00000 -0.01628 -0.01654 2.80085 R8 2.66196 0.00000 0.00000 -0.00752 -0.00820 2.65376 R9 2.09497 -0.00019 0.00000 -0.01497 -0.01497 2.07999 R10 3.46342 -0.00100 0.00000 0.03864 0.03991 3.50333 R11 2.10113 0.00061 0.00000 -0.00527 -0.00527 2.09586 R12 2.05901 0.00017 0.00000 0.00151 0.00151 2.06052 R13 2.63531 0.00029 0.00000 0.00263 0.00332 2.63863 R14 2.63566 -0.00032 0.00000 -0.00368 -0.00287 2.63279 R15 2.05549 0.00056 0.00000 0.01367 0.01367 2.06916 R16 2.64121 0.00113 0.00000 0.00895 0.01047 2.65168 R17 2.05802 0.00008 0.00000 0.00010 0.00010 2.05813 R18 2.05728 -0.00009 0.00000 -0.00268 -0.00268 2.05460 R19 3.18947 -0.00389 0.00000 -0.08343 -0.08211 3.10736 R20 2.76988 0.00040 0.00000 -0.01062 -0.01062 2.75926 A1 1.93902 0.00105 0.00000 0.08377 0.08398 2.02299 A2 1.94803 -0.00010 0.00000 -0.07796 -0.08781 1.86023 A3 1.96724 -0.00040 0.00000 -0.01058 -0.00866 1.95858 A4 1.91000 -0.00036 0.00000 0.01710 0.02084 1.93083 A5 1.90510 -0.00033 0.00000 -0.00397 -0.00529 1.89981 A6 1.78841 0.00003 0.00000 -0.01564 -0.01342 1.77500 A7 2.12626 -0.00029 0.00000 -0.02712 -0.03957 2.08669 A8 2.06464 0.00031 0.00000 0.03245 0.04063 2.10527 A9 2.09219 -0.00001 0.00000 -0.00435 -0.00255 2.08964 A10 2.15856 -0.00073 0.00000 -0.03547 -0.04691 2.11165 A11 2.07456 0.00082 0.00000 0.00985 0.01132 2.08588 A12 2.04988 -0.00009 0.00000 0.02684 0.03474 2.08462 A13 1.92613 -0.00010 0.00000 -0.00873 -0.00585 1.92028 A14 2.03048 0.00164 0.00000 0.00717 -0.00315 2.02733 A15 1.90880 -0.00077 0.00000 0.02451 0.02723 1.93603 A16 1.86236 -0.00093 0.00000 -0.01878 -0.01493 1.84743 A17 1.84205 0.00024 0.00000 -0.00156 -0.00260 1.83945 A18 1.88423 -0.00018 0.00000 -0.00421 -0.00204 1.88218 A19 2.09008 -0.00005 0.00000 0.00145 0.00247 2.09254 A20 2.10613 0.00005 0.00000 0.00033 -0.00180 2.10433 A21 2.08698 0.00000 0.00000 -0.00176 -0.00073 2.08624 A22 2.10866 0.00003 0.00000 0.00120 -0.00071 2.10794 A23 2.09113 -0.00021 0.00000 -0.01088 -0.00997 2.08116 A24 2.08337 0.00018 0.00000 0.00978 0.01068 2.09406 A25 2.09531 -0.00047 0.00000 -0.00599 -0.00567 2.08964 A26 2.09249 0.00028 0.00000 0.00642 0.00617 2.09866 A27 2.09538 0.00019 0.00000 -0.00037 -0.00062 2.09476 A28 2.08944 -0.00042 0.00000 -0.00100 -0.00075 2.08869 A29 2.09556 0.00030 0.00000 0.00577 0.00564 2.10120 A30 2.09819 0.00012 0.00000 -0.00476 -0.00489 2.09330 A31 2.07166 -0.00067 0.00000 0.00044 -0.00950 2.06216 A32 1.79186 -0.00080 0.00000 -0.01971 -0.03014 1.76172 A33 1.82779 -0.00064 0.00000 -0.02557 -0.02357 1.80421 A34 1.88348 0.00119 0.00000 0.06109 0.06314 1.94662 D1 -1.50026 0.00019 0.00000 0.26764 0.26956 -1.23070 D2 1.65620 -0.00006 0.00000 0.19166 0.19406 1.85026 D3 0.63679 0.00041 0.00000 0.29427 0.28967 0.92646 D4 -2.48993 0.00016 0.00000 0.21829 0.21417 -2.27576 D5 2.63841 0.00014 0.00000 0.21790 0.21662 2.85504 D6 -0.48831 -0.00011 0.00000 0.14193 0.14112 -0.34719 D7 -1.06425 -0.00109 0.00000 -0.17418 -0.16733 -1.23157 D8 1.08936 -0.00007 0.00000 -0.10862 -0.10758 0.98178 D9 3.10948 -0.00058 0.00000 -0.11382 -0.11183 2.99765 D10 0.04677 -0.00011 0.00000 -0.13426 -0.13190 -0.08513 D11 -3.11597 -0.00025 0.00000 -0.06363 -0.06156 3.10566 D12 -3.10992 0.00015 0.00000 -0.05681 -0.05672 3.11655 D13 0.01053 0.00000 0.00000 0.01382 0.01362 0.02415 D14 -0.01733 0.00023 0.00000 0.06558 0.06650 0.04917 D15 3.12628 0.00020 0.00000 0.05000 0.05147 -3.10544 D16 3.13883 -0.00001 0.00000 -0.00866 -0.00880 3.13003 D17 -0.00075 -0.00004 0.00000 -0.02423 -0.02383 -0.02458 D18 -2.42261 -0.00030 0.00000 -0.14994 -0.14819 -2.57079 D19 -0.29812 -0.00042 0.00000 -0.17687 -0.17498 -0.47310 D20 1.84155 -0.00008 0.00000 -0.15732 -0.15759 1.68396 D21 0.73986 -0.00017 0.00000 -0.21946 -0.21822 0.52164 D22 2.86435 -0.00029 0.00000 -0.24639 -0.24501 2.61933 D23 -1.27917 0.00005 0.00000 -0.22685 -0.22762 -1.50679 D24 -0.01085 0.00002 0.00000 -0.00013 -0.00028 -0.01113 D25 3.13858 0.00002 0.00000 -0.01432 -0.01493 3.12365 D26 3.11091 -0.00013 0.00000 0.06536 0.06798 -3.10430 D27 -0.02284 -0.00013 0.00000 0.05117 0.05333 0.03048 D28 -0.06290 -0.00031 0.00000 0.25883 0.25847 0.19557 D29 1.90317 0.00046 0.00000 0.30908 0.30792 2.21109 D30 2.09492 -0.00006 0.00000 0.23741 0.23714 2.33206 D31 -2.22220 0.00072 0.00000 0.28766 0.28659 -1.93561 D32 -2.21537 -0.00032 0.00000 0.22465 0.22618 -1.98918 D33 -0.24931 0.00046 0.00000 0.27490 0.27564 0.02633 D34 -0.00894 0.00006 0.00000 0.02062 0.02049 0.01155 D35 3.13659 0.00002 0.00000 0.02000 0.01976 -3.12683 D36 3.13466 0.00002 0.00000 0.00507 0.00551 3.14017 D37 -0.00299 -0.00001 0.00000 0.00445 0.00478 0.00179 D38 0.00129 -0.00001 0.00000 -0.00354 -0.00316 -0.00187 D39 -3.13672 -0.00004 0.00000 -0.02377 -0.02388 3.12258 D40 3.13507 -0.00001 0.00000 0.01049 0.01151 -3.13661 D41 -0.00293 -0.00004 0.00000 -0.00974 -0.00922 -0.01215 D42 0.00866 -0.00003 0.00000 -0.00671 -0.00698 0.00169 D43 -3.13688 0.00000 0.00000 -0.00606 -0.00623 3.14008 D44 -3.13653 -0.00001 0.00000 0.01357 0.01372 -3.12281 D45 0.00112 0.00002 0.00000 0.01421 0.01446 0.01558 D46 0.74682 0.00048 0.00000 -0.09373 -0.09546 0.65136 D47 -1.17775 0.00111 0.00000 -0.07883 -0.07749 -1.25524 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.716829 0.001800 NO RMS Displacement 0.164077 0.001200 NO Predicted change in Energy=-1.648346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433084 1.566977 -0.590030 2 6 0 0.759698 0.700094 -0.336426 3 6 0 0.655481 -0.682413 -0.506673 4 6 0 -0.644922 -1.315528 -0.830518 5 1 0 2.086009 2.348952 0.122747 6 1 0 -0.733153 1.667318 -1.624622 7 6 0 1.999186 1.269008 -0.000188 8 6 0 1.786919 -1.490796 -0.310586 9 1 0 -0.699797 -2.317013 -0.377172 10 6 0 3.012969 -0.928564 0.038328 11 6 0 3.121779 0.461721 0.194085 12 1 0 1.696208 -2.575578 -0.428637 13 1 0 3.880672 -1.565179 0.205601 14 1 0 4.076588 0.903972 0.467692 15 8 0 -1.510166 1.026481 0.201023 16 16 0 -2.158813 -0.414682 -0.253039 17 1 0 -0.315081 2.597223 -0.142759 18 1 0 -0.743877 -1.480965 -1.922717 19 8 0 -2.957924 -0.283689 -1.468056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496172 0.000000 3 C 2.500336 1.396843 0.000000 4 C 2.900266 2.505956 1.482146 0.000000 5 H 2.732282 2.165334 3.410535 4.668522 0.000000 6 H 1.081892 2.196264 2.949467 3.088002 3.386088 7 C 2.520445 1.404653 2.422832 3.789536 1.090380 8 C 3.788995 2.419886 1.404309 2.492970 3.875680 9 H 3.898951 3.351823 2.127314 1.100685 5.457275 10 C 4.300912 2.805387 2.432152 3.779523 3.407124 11 C 3.804403 2.432630 2.807619 4.289109 2.153961 12 H 4.660547 3.408164 2.161776 2.688889 4.970610 13 H 5.389984 3.894320 3.418839 4.649394 4.306750 14 H 4.679263 3.419054 3.894865 5.376261 2.483820 15 O 1.441529 2.355348 2.848014 2.701431 3.832431 16 S 2.649278 3.125281 2.838356 1.853881 5.079113 17 H 1.129328 2.189008 3.439540 3.986405 2.428449 18 H 3.341047 3.087729 2.145011 1.109081 5.182705 19 O 3.251263 4.008632 3.760311 2.611729 5.907851 6 7 8 9 10 6 H 0.000000 7 C 3.203610 0.000000 8 C 4.248663 2.785305 0.000000 9 H 4.175181 4.504017 2.621226 0.000000 10 C 4.851540 2.420447 1.393213 3.985607 0.000000 11 C 4.429634 1.396305 2.418443 4.759426 1.403208 12 H 5.033324 3.880233 1.094951 2.410466 2.159761 13 H 5.923355 3.408072 2.157726 4.678202 1.089113 14 H 5.300386 2.160500 3.403413 5.822577 2.161904 15 O 2.085042 3.523473 4.179617 3.488547 4.930256 16 S 2.872015 4.493072 4.090249 2.400625 5.205410 17 H 1.798729 2.672137 4.599834 4.934842 4.851792 18 H 3.162382 4.333920 3.000665 1.757734 4.273726 19 O 2.963199 5.398004 5.030942 3.228556 6.191657 11 12 13 14 15 11 C 0.000000 12 H 3.412509 0.000000 13 H 2.164341 2.488985 0.000000 14 H 1.087248 4.310091 2.490740 0.000000 15 O 4.666253 4.863347 5.981459 5.594457 0.000000 16 S 5.371466 4.422838 6.165174 6.413932 1.644343 17 H 4.060276 5.557417 5.920413 4.746210 2.003408 18 H 4.816448 3.063408 5.091491 5.885479 3.374130 19 O 6.346742 5.290945 7.156098 7.392024 2.568730 16 17 18 19 16 S 0.000000 17 H 3.533139 0.000000 18 H 2.434508 4.470317 0.000000 19 O 1.460139 4.128036 2.557771 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 0.455252 1.574608 0.379441 2 6 0 -0.755291 0.719456 0.174913 3 6 0 -0.619689 -0.670417 0.142698 4 6 0 0.716920 -1.308289 0.200619 5 1 0 -2.142745 2.381090 0.123780 6 1 0 0.893364 1.545015 1.368214 7 6 0 -2.032832 1.296853 0.088015 8 6 0 -1.761981 -1.473664 -0.005781 9 1 0 0.715838 -2.239557 -0.386106 10 6 0 -3.027900 -0.900883 -0.107829 11 6 0 -3.166122 0.494671 -0.059726 12 1 0 -1.648853 -2.561955 -0.047513 13 1 0 -3.906129 -1.531181 -0.240519 14 1 0 -4.152267 0.945347 -0.140459 15 8 0 1.417520 1.170038 -0.614726 16 16 0 2.131633 -0.301902 -0.449493 17 1 0 0.270410 2.651604 0.094317 18 1 0 0.965438 -1.613839 1.237411 19 8 0 3.088565 -0.312551 0.653309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4530000 0.6872971 0.5683295 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6427583871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005475 -0.005653 -0.003015 Ang= -0.97 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) = -0.762155312718E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280546 0.011531736 0.024157901 2 6 0.009572423 0.008369378 -0.011222406 3 6 -0.005352852 -0.004074118 0.004471652 4 6 -0.003966047 -0.002012687 -0.001302606 5 1 -0.000302999 -0.000396211 -0.000191360 6 1 -0.001429355 -0.001139533 -0.009993831 7 6 0.001571048 0.000383894 0.002197567 8 6 0.002447522 -0.006638615 0.000865498 9 1 -0.001571330 -0.004228580 0.000298669 10 6 -0.000870096 0.002038141 0.000686958 11 6 -0.002366177 -0.001120051 -0.000669623 12 1 0.001260137 0.002754565 0.000084884 13 1 -0.000063699 0.000220889 -0.000874560 14 1 0.000083876 0.000433086 -0.000109838 15 8 0.000592457 0.011639385 -0.000996261 16 16 0.001450214 -0.013008968 0.002491419 17 1 -0.000830953 -0.006610334 -0.004381394 18 1 0.000678986 0.000758793 -0.001185366 19 8 -0.002183700 0.001099228 -0.004327303 ------------------------------------------------------------------- Cartesian Forces: Max 0.024157901 RMS 0.005465602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012817525 RMS 0.002631147 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 29 30 27 DE= 1.80D-03 DEPred=-1.65D-03 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.15D-01 DXMaxT set to 5.23D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68990. Iteration 1 RMS(Cart)= 0.07767107 RMS(Int)= 0.00336435 Iteration 2 RMS(Cart)= 0.00437248 RMS(Int)= 0.00036881 Iteration 3 RMS(Cart)= 0.00000988 RMS(Int)= 0.00036874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82736 0.00301 0.01426 0.00000 0.01453 2.84188 R2 2.04448 0.00985 0.05031 0.00000 0.05031 2.09479 R3 2.72410 0.00052 -0.02412 0.00000 -0.02413 2.69997 R4 2.13412 -0.00785 -0.03321 0.00000 -0.03321 2.10091 R5 2.63965 0.01091 0.01289 0.00000 0.01317 2.65282 R6 2.65441 -0.00093 -0.00429 0.00000 -0.00422 2.65019 R7 2.80085 0.00483 0.00966 0.00000 0.00958 2.81043 R8 2.65376 0.00394 0.00569 0.00000 0.00571 2.65947 R9 2.07999 0.00405 0.01226 0.00000 0.01226 2.09225 R10 3.50333 -0.00134 -0.03302 0.00000 -0.03323 3.47010 R11 2.09586 0.00099 0.00661 0.00000 0.00661 2.10247 R12 2.06052 -0.00044 -0.00127 0.00000 -0.00127 2.05925 R13 2.63863 -0.00221 -0.00033 0.00000 -0.00036 2.63827 R14 2.63279 0.00009 0.00401 0.00000 0.00394 2.63673 R15 2.06916 -0.00284 -0.01150 0.00000 -0.01150 2.05765 R16 2.65168 -0.00062 -0.00665 0.00000 -0.00675 2.64493 R17 2.05813 -0.00031 -0.00025 0.00000 -0.00025 2.05788 R18 2.05460 0.00022 0.00240 0.00000 0.00240 2.05700 R19 3.10736 0.01282 0.06128 0.00000 0.06120 3.16856 R20 2.75926 0.00489 0.00943 0.00000 0.00943 2.76869 A1 2.02299 -0.00411 -0.06512 0.00000 -0.06506 1.95793 A2 1.86023 0.00138 0.04692 0.00000 0.04815 1.90838 A3 1.95858 0.00225 0.01360 0.00000 0.01350 1.97208 A4 1.93083 -0.00066 -0.00486 0.00000 -0.00551 1.92532 A5 1.89981 0.00050 0.00205 0.00000 0.00225 1.90206 A6 1.77500 0.00133 0.01595 0.00000 0.01607 1.79107 A7 2.08669 -0.00107 0.01234 0.00000 0.01411 2.10081 A8 2.10527 0.00030 -0.01604 0.00000 -0.01669 2.08858 A9 2.08964 0.00088 0.00430 0.00000 0.00412 2.09376 A10 2.11165 0.00281 0.02736 0.00000 0.02880 2.14044 A11 2.08588 -0.00294 -0.00647 0.00000 -0.00651 2.07936 A12 2.08462 0.00018 -0.02097 0.00000 -0.02143 2.06319 A13 1.92028 0.00240 0.01179 0.00000 0.01155 1.93183 A14 2.02733 -0.00208 -0.00829 0.00000 -0.00745 2.01989 A15 1.93603 -0.00074 -0.02302 0.00000 -0.02319 1.91284 A16 1.84743 0.00035 0.01958 0.00000 0.01932 1.86675 A17 1.83945 -0.00044 -0.00349 0.00000 -0.00340 1.83605 A18 1.88218 0.00068 0.00479 0.00000 0.00471 1.88690 A19 2.09254 0.00002 0.00032 0.00000 0.00024 2.09278 A20 2.10433 -0.00063 -0.00113 0.00000 -0.00095 2.10338 A21 2.08624 0.00062 0.00086 0.00000 0.00078 2.08702 A22 2.10794 -0.00134 -0.00233 0.00000 -0.00222 2.10572 A23 2.08116 0.00165 0.01167 0.00000 0.01164 2.09280 A24 2.09406 -0.00031 -0.00940 0.00000 -0.00944 2.08462 A25 2.08964 0.00227 0.00473 0.00000 0.00471 2.09435 A26 2.09866 -0.00118 -0.00654 0.00000 -0.00651 2.09215 A27 2.09476 -0.00109 0.00189 0.00000 0.00192 2.09668 A28 2.08869 0.00178 0.00100 0.00000 0.00100 2.08969 A29 2.10120 -0.00126 -0.00612 0.00000 -0.00612 2.09508 A30 2.09330 -0.00052 0.00511 0.00000 0.00511 2.09840 A31 2.06216 0.00000 -0.00893 0.00000 -0.00817 2.05398 A32 1.76172 0.00287 0.02092 0.00000 0.02179 1.78352 A33 1.80421 -0.00146 0.00525 0.00000 0.00490 1.80911 A34 1.94662 -0.00147 -0.05734 0.00000 -0.05754 1.88908 D1 -1.23070 -0.00091 -0.14374 0.00000 -0.14421 -1.37491 D2 1.85026 0.00109 -0.07392 0.00000 -0.07428 1.77599 D3 0.92646 -0.00349 -0.15994 0.00000 -0.15962 0.76684 D4 -2.27576 -0.00149 -0.09012 0.00000 -0.08969 -2.36545 D5 2.85504 -0.00012 -0.10527 0.00000 -0.10536 2.74968 D6 -0.34719 0.00189 -0.03545 0.00000 -0.03542 -0.38261 D7 -1.23157 0.00379 0.07016 0.00000 0.06912 -1.16246 D8 0.98178 -0.00084 0.01715 0.00000 0.01684 0.99862 D9 2.99765 0.00015 0.02574 0.00000 0.02544 3.02309 D10 -0.08513 0.00251 0.13043 0.00000 0.12989 0.04476 D11 3.10566 0.00139 0.05998 0.00000 0.05976 -3.11777 D12 3.11655 0.00055 0.06076 0.00000 0.06048 -3.10616 D13 0.02415 -0.00058 -0.00968 0.00000 -0.00966 0.01449 D14 0.04917 -0.00133 -0.06370 0.00000 -0.06391 -0.01473 D15 -3.10544 -0.00117 -0.05048 0.00000 -0.05079 3.12696 D16 3.13003 0.00061 0.00605 0.00000 0.00609 3.13612 D17 -0.02458 0.00077 0.01927 0.00000 0.01921 -0.00536 D18 -2.57079 -0.00050 -0.00813 0.00000 -0.00819 -2.57898 D19 -0.47310 0.00037 0.02124 0.00000 0.02121 -0.45190 D20 1.68396 -0.00097 0.00283 0.00000 0.00287 1.68683 D21 0.52164 0.00054 0.06185 0.00000 0.06173 0.58337 D22 2.61933 0.00140 0.09122 0.00000 0.09112 2.71045 D23 -1.50679 0.00007 0.07281 0.00000 0.07278 -1.43401 D24 -0.01113 0.00007 -0.00132 0.00000 -0.00127 -0.01241 D25 3.12365 0.00077 0.01522 0.00000 0.01533 3.13898 D26 -3.10430 -0.00112 -0.06920 0.00000 -0.06971 3.10918 D27 0.03048 -0.00042 -0.05266 0.00000 -0.05311 -0.02262 D28 0.19557 -0.00064 -0.10178 0.00000 -0.10172 0.09385 D29 2.21109 -0.00169 -0.15464 0.00000 -0.15455 2.05654 D30 2.33206 0.00137 -0.07683 0.00000 -0.07677 2.25529 D31 -1.93561 0.00033 -0.12969 0.00000 -0.12960 -2.06521 D32 -1.98918 0.00133 -0.06925 0.00000 -0.06937 -2.05855 D33 0.02633 0.00028 -0.12211 0.00000 -0.12220 -0.09587 D34 0.01155 -0.00044 -0.01767 0.00000 -0.01765 -0.00611 D35 -3.12683 -0.00046 -0.01485 0.00000 -0.01481 3.14155 D36 3.14017 -0.00028 -0.00449 0.00000 -0.00458 3.13559 D37 0.00179 -0.00031 -0.00167 0.00000 -0.00173 0.00006 D38 -0.00187 0.00030 0.00299 0.00000 0.00292 0.00105 D39 3.12258 0.00068 0.01843 0.00000 0.01846 3.14105 D40 -3.13661 -0.00042 -0.01347 0.00000 -0.01369 3.13289 D41 -0.01215 -0.00004 0.00197 0.00000 0.00185 -0.01030 D42 0.00169 -0.00007 0.00653 0.00000 0.00657 0.00825 D43 3.14008 -0.00005 0.00367 0.00000 0.00369 -3.13941 D44 -3.12281 -0.00045 -0.00890 0.00000 -0.00893 -3.13174 D45 0.01558 -0.00043 -0.01176 0.00000 -0.01181 0.00378 D46 0.65136 -0.00130 0.05273 0.00000 0.05265 0.70401 D47 -1.25524 -0.00054 0.05726 0.00000 0.05697 -1.19827 Item Value Threshold Converged? Maximum Force 0.012818 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 0.337145 0.001800 NO RMS Displacement 0.077559 0.001200 NO Predicted change in Energy=-5.262774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454936 1.586500 -0.493367 2 6 0 0.749536 0.701164 -0.328987 3 6 0 0.628534 -0.691935 -0.452757 4 6 0 -0.654762 -1.357760 -0.801530 5 1 0 2.090852 2.354764 0.051381 6 1 0 -0.716695 1.743411 -1.559043 7 6 0 1.996951 1.272914 -0.039443 8 6 0 1.766829 -1.497996 -0.265316 9 1 0 -0.724505 -2.350779 -0.316891 10 6 0 3.004928 -0.923907 0.025177 11 6 0 3.123314 0.466461 0.133981 12 1 0 1.686720 -2.580119 -0.355955 13 1 0 3.877386 -1.559685 0.168299 14 1 0 4.087771 0.918460 0.358465 15 8 0 -1.560380 1.017034 0.210238 16 16 0 -2.178556 -0.435569 -0.354767 17 1 0 -0.337035 2.576035 -0.000505 18 1 0 -0.683209 -1.563970 -1.894462 19 8 0 -2.824053 -0.187683 -1.646465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503859 0.000000 3 C 2.523257 1.403812 0.000000 4 C 2.967080 2.536635 1.487216 0.000000 5 H 2.714409 2.162915 3.416856 4.695603 0.000000 6 H 1.108514 2.179254 2.994065 3.192949 3.293864 7 C 2.513193 1.402419 2.429821 3.812192 1.089709 8 C 3.808198 2.423891 1.407333 2.484209 3.879311 9 H 3.950441 3.389293 2.144980 1.107171 5.495817 10 C 4.306007 2.802335 2.435053 3.776903 3.403808 11 C 3.801570 2.429866 2.812486 4.298468 2.153715 12 H 4.686821 3.412604 2.166649 2.678663 4.968130 13 H 5.394933 3.891296 3.419612 4.639149 4.304450 14 H 4.669913 3.415205 3.900997 5.386871 2.478902 15 O 1.428761 2.392958 2.855080 2.735592 3.891819 16 S 2.660609 3.141106 2.820475 1.836296 5.116518 17 H 1.111752 2.191729 3.437512 4.027076 2.438502 18 H 3.455522 3.103917 2.135328 1.112578 5.180559 19 O 3.176488 3.911053 3.687758 2.605536 5.788178 6 7 8 9 10 6 H 0.000000 7 C 3.145541 0.000000 8 C 4.283497 2.789609 0.000000 9 H 4.278481 4.540315 2.633752 0.000000 10 C 4.845082 2.417895 1.395296 4.007698 0.000000 11 C 4.386639 1.396114 2.420451 4.790182 1.399635 12 H 5.090849 3.878439 1.088863 2.422423 2.150807 13 H 5.916058 3.406290 2.155523 4.694534 1.088982 14 H 5.238347 2.157660 3.408099 5.856794 2.162857 15 O 2.090403 3.575252 4.197839 3.509803 4.964226 16 S 2.887087 4.522522 4.086908 2.404938 5.220281 17 H 1.807331 2.673413 4.592832 4.952144 4.839316 18 H 3.324515 4.321142 2.942984 1.763379 4.206786 19 O 2.859672 5.287528 4.969979 3.294670 6.108472 11 12 13 14 15 11 C 0.000000 12 H 3.403747 0.000000 13 H 2.162191 2.472882 0.000000 14 H 1.088519 4.302964 2.494319 0.000000 15 O 4.716560 4.878908 6.017520 5.650956 0.000000 16 S 5.400219 4.420346 6.181559 6.450500 1.676731 17 H 4.054924 5.550483 5.907117 4.738705 1.992855 18 H 4.767269 3.002687 5.005400 5.830985 3.443947 19 O 6.242521 5.266521 7.077079 7.281250 2.548638 16 17 18 19 16 S 0.000000 17 H 3.547740 0.000000 18 H 2.424873 4.565802 0.000000 19 O 1.465127 4.066028 2.557123 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 0.466256 1.607457 0.252258 2 6 0 -0.747653 0.725514 0.151284 3 6 0 -0.607037 -0.668879 0.070148 4 6 0 0.715094 -1.346831 0.134672 5 1 0 -2.133659 2.385411 0.195248 6 1 0 0.883490 1.629246 1.279022 7 6 0 -2.025314 1.303247 0.127060 8 6 0 -1.759085 -1.467806 -0.052674 9 1 0 0.713704 -2.266207 -0.482233 10 6 0 -3.027678 -0.887430 -0.078891 11 6 0 -3.163474 0.502355 0.016168 12 1 0 -1.664405 -2.550513 -0.119046 13 1 0 -3.910563 -1.517653 -0.174876 14 1 0 -4.151426 0.958973 -0.001850 15 8 0 1.455644 1.158818 -0.675747 16 16 0 2.153698 -0.341561 -0.405544 17 1 0 0.274483 2.650183 -0.082317 18 1 0 0.906337 -1.693544 1.174406 19 8 0 2.983882 -0.250903 0.798272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013128 0.6918159 0.5706654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4727432873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002884 -0.001360 -0.000908 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006033 0.002562 0.001634 Ang= 0.77 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) = -0.784384175701E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002910900 0.001955518 0.001168814 2 6 -0.000041714 0.002603752 -0.001524163 3 6 -0.000628437 -0.002472110 0.000359340 4 6 0.000254375 0.000197529 0.000590060 5 1 -0.000231389 -0.000033950 0.000100910 6 1 -0.000581794 -0.000236610 0.000355769 7 6 0.001240391 -0.000149628 0.000321727 8 6 0.001732691 -0.000292264 0.000295009 9 1 -0.000849249 -0.000385166 -0.000156140 10 6 -0.000915399 -0.000074587 0.000013007 11 6 -0.000780504 0.000516359 0.000062440 12 1 -0.000161349 0.000117888 0.000086288 13 1 0.000134172 0.000204359 -0.000144371 14 1 -0.000076709 -0.000208675 -0.000149188 15 8 -0.001013637 -0.000111168 0.000530469 16 16 0.000138840 -0.000774743 0.001104922 17 1 0.000066828 -0.000780429 -0.000777259 18 1 0.000253260 0.000404957 -0.000499083 19 8 -0.001451276 -0.000481033 -0.001738549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910900 RMS 0.000920658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373060 RMS 0.000538177 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 30 27 31 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00553 0.01019 0.01326 0.02010 Eigenvalues --- 0.02078 0.02096 0.02128 0.02156 0.02315 Eigenvalues --- 0.02648 0.04171 0.05098 0.06015 0.07501 Eigenvalues --- 0.07705 0.11236 0.11714 0.12074 0.12764 Eigenvalues --- 0.15563 0.15989 0.16002 0.16045 0.16154 Eigenvalues --- 0.20565 0.22007 0.22454 0.22511 0.23915 Eigenvalues --- 0.24607 0.25937 0.30587 0.32149 0.32829 Eigenvalues --- 0.33849 0.34742 0.34842 0.34947 0.35054 Eigenvalues --- 0.36263 0.37216 0.40365 0.42640 0.42973 Eigenvalues --- 0.44990 0.45349 0.46782 0.55095 0.58406 Eigenvalues --- 0.67180 RFO step: Lambda=-5.75028174D-04 EMin= 8.04976486D-06 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.10546964 RMS(Int)= 0.01732392 Iteration 2 RMS(Cart)= 0.02088048 RMS(Int)= 0.00199207 Iteration 3 RMS(Cart)= 0.00037524 RMS(Int)= 0.00196295 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00196295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84188 -0.00071 0.00001 -0.00123 -0.00003 2.84185 R2 2.09479 -0.00024 0.00004 -0.00196 -0.00192 2.09287 R3 2.69997 0.00192 -0.00002 0.00329 0.00490 2.70486 R4 2.10091 -0.00103 -0.00002 -0.00257 -0.00259 2.09832 R5 2.65282 0.00237 0.00001 0.00615 0.00521 2.65803 R6 2.65019 0.00013 0.00000 -0.00287 -0.00319 2.64700 R7 2.81043 0.00070 0.00001 -0.00506 -0.00629 2.80414 R8 2.65947 0.00079 0.00000 -0.00234 -0.00282 2.65665 R9 2.09225 0.00033 0.00001 -0.00011 -0.00010 2.09215 R10 3.47010 0.00033 -0.00002 0.01425 0.01267 3.48277 R11 2.10247 0.00041 0.00000 -0.00182 -0.00181 2.10066 R12 2.05925 -0.00005 0.00000 -0.00030 -0.00030 2.05895 R13 2.63827 -0.00097 0.00000 0.00064 0.00113 2.63940 R14 2.63673 -0.00054 0.00000 0.00108 0.00140 2.63813 R15 2.05765 -0.00011 -0.00001 -0.00085 -0.00085 2.05680 R16 2.64493 0.00003 0.00000 -0.00074 0.00006 2.64499 R17 2.05788 -0.00003 0.00000 0.00019 0.00019 2.05807 R18 2.05700 -0.00019 0.00000 0.00001 0.00001 2.05702 R19 3.16856 0.00148 0.00005 -0.00084 -0.00032 3.16824 R20 2.76869 0.00209 0.00001 -0.00103 -0.00103 2.76766 A1 1.95793 0.00032 -0.00005 0.00484 0.00427 1.96221 A2 1.90838 0.00010 0.00003 -0.01295 -0.01469 1.89369 A3 1.97208 -0.00001 0.00001 0.00435 0.00566 1.97774 A4 1.92532 -0.00089 0.00000 -0.00013 0.00019 1.92551 A5 1.90206 -0.00008 0.00000 0.00108 0.00094 1.90300 A6 1.79107 0.00055 0.00001 0.00245 0.00333 1.79439 A7 2.10081 0.00000 0.00001 -0.01762 -0.02152 2.07928 A8 2.08858 -0.00009 -0.00001 0.01577 0.01921 2.10779 A9 2.09376 0.00009 0.00000 0.00169 0.00194 2.09570 A10 2.14044 -0.00022 0.00002 -0.02310 -0.02918 2.11127 A11 2.07936 -0.00067 0.00000 0.00118 0.00247 2.08184 A12 2.06319 0.00089 -0.00001 0.02166 0.02635 2.08954 A13 1.93183 0.00048 0.00001 0.01741 0.02010 1.95193 A14 2.01989 0.00060 -0.00001 -0.02342 -0.03247 1.98742 A15 1.91284 -0.00042 -0.00002 0.00748 0.00978 1.92262 A16 1.86675 -0.00072 0.00002 -0.00463 -0.00085 1.86590 A17 1.83605 0.00011 0.00000 -0.00530 -0.00632 1.82973 A18 1.88690 -0.00011 0.00000 0.00963 0.01160 1.89849 A19 2.09278 -0.00013 0.00000 0.00133 0.00174 2.09453 A20 2.10338 -0.00016 0.00000 -0.00343 -0.00426 2.09912 A21 2.08702 0.00029 0.00000 0.00210 0.00252 2.08954 A22 2.10572 -0.00021 0.00000 -0.00381 -0.00498 2.10074 A23 2.09280 -0.00005 0.00001 0.00184 0.00243 2.09523 A24 2.08462 0.00026 -0.00001 0.00197 0.00255 2.08717 A25 2.09435 0.00056 0.00000 0.00252 0.00267 2.09702 A26 2.09215 -0.00006 0.00000 -0.00124 -0.00132 2.09084 A27 2.09668 -0.00051 0.00000 -0.00128 -0.00135 2.09533 A28 2.08969 0.00039 0.00000 0.00186 0.00216 2.09185 A29 2.09508 -0.00004 0.00000 -0.00103 -0.00119 2.09389 A30 2.09840 -0.00035 0.00000 -0.00083 -0.00098 2.09743 A31 2.05398 0.00041 -0.00001 0.02197 0.01756 2.07154 A32 1.78352 -0.00048 0.00001 0.00394 -0.00665 1.77687 A33 1.80911 0.00018 0.00000 -0.01195 -0.01045 1.79867 A34 1.88908 0.00069 -0.00004 0.00967 0.01182 1.90090 D1 -1.37491 0.00005 -0.00011 0.08477 0.08485 -1.29006 D2 1.77599 0.00038 -0.00005 0.10594 0.10638 1.88237 D3 0.76684 -0.00081 -0.00012 0.07869 0.07759 0.84442 D4 -2.36545 -0.00048 -0.00007 0.09986 0.09912 -2.26634 D5 2.74968 -0.00008 -0.00008 0.07619 0.07578 2.82546 D6 -0.38261 0.00025 -0.00003 0.09736 0.09731 -0.28530 D7 -1.16246 0.00015 0.00005 0.01515 0.01743 -1.14503 D8 0.99862 0.00002 0.00001 0.01235 0.01301 1.01163 D9 3.02309 -0.00018 0.00002 0.01481 0.01591 3.03900 D10 0.04476 0.00029 0.00010 0.03330 0.03295 0.07771 D11 -3.11777 0.00023 0.00005 0.01807 0.01844 -3.09933 D12 -3.10616 -0.00004 0.00005 0.01214 0.01167 -3.09450 D13 0.01449 -0.00010 -0.00001 -0.00308 -0.00284 0.01165 D14 -0.01473 -0.00016 -0.00005 -0.01459 -0.01515 -0.02989 D15 3.12696 -0.00020 -0.00004 -0.01614 -0.01684 3.11012 D16 3.13612 0.00017 0.00000 0.00659 0.00670 -3.14036 D17 -0.00536 0.00013 0.00001 0.00505 0.00501 -0.00035 D18 -2.57898 0.00007 -0.00001 -0.20866 -0.20690 -2.78588 D19 -0.45190 -0.00005 0.00002 -0.21832 -0.21638 -0.66828 D20 1.68683 -0.00009 0.00000 -0.21665 -0.21698 1.46985 D21 0.58337 0.00015 0.00005 -0.19334 -0.19205 0.39132 D22 2.71045 0.00002 0.00007 -0.20300 -0.20154 2.50892 D23 -1.43401 -0.00002 0.00005 -0.20133 -0.20213 -1.63614 D24 -0.01241 0.00001 0.00000 0.00042 0.00014 -0.01227 D25 3.13898 0.00001 0.00001 0.00056 0.00044 3.13943 D26 3.10918 -0.00006 -0.00005 -0.01466 -0.01485 3.09433 D27 -0.02262 -0.00005 -0.00004 -0.01452 -0.01454 -0.03716 D28 0.09385 -0.00021 -0.00008 0.26049 0.25986 0.35371 D29 2.05654 0.00043 -0.00012 0.26836 0.26688 2.32342 D30 2.25529 0.00027 -0.00006 0.26345 0.26320 2.51849 D31 -2.06521 0.00091 -0.00010 0.27131 0.27022 -1.79499 D32 -2.05855 0.00000 -0.00005 0.25961 0.26095 -1.79761 D33 -0.09587 0.00064 -0.00009 0.26748 0.26796 0.17210 D34 -0.00611 -0.00007 -0.00001 -0.00421 -0.00435 -0.01045 D35 3.14155 -0.00010 -0.00001 -0.00418 -0.00416 3.13738 D36 3.13559 -0.00011 0.00000 -0.00575 -0.00603 3.12956 D37 0.00006 -0.00014 0.00000 -0.00572 -0.00585 -0.00579 D38 0.00105 0.00006 0.00000 0.00041 0.00051 0.00156 D39 3.14105 0.00011 0.00001 0.00240 0.00252 -3.13962 D40 3.13289 0.00005 -0.00001 0.00027 0.00021 3.13310 D41 -0.01030 0.00010 0.00000 0.00226 0.00221 -0.00809 D42 0.00825 -0.00002 0.00000 0.00150 0.00161 0.00986 D43 -3.13941 0.00001 0.00000 0.00146 0.00142 -3.13799 D44 -3.13174 -0.00007 -0.00001 -0.00050 -0.00040 -3.13215 D45 0.00378 -0.00004 -0.00001 -0.00053 -0.00059 0.00319 D46 0.70401 0.00007 0.00004 -0.17255 -0.17385 0.53017 D47 -1.19827 -0.00016 0.00004 -0.16430 -0.16343 -1.36170 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.565768 0.001800 NO RMS Displacement 0.120758 0.001200 NO Predicted change in Energy=-5.051472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437409 1.573764 -0.568627 2 6 0 0.775966 0.708447 -0.367413 3 6 0 0.647474 -0.687789 -0.478989 4 6 0 -0.638459 -1.306053 -0.886474 5 1 0 2.111387 2.356874 0.050948 6 1 0 -0.734557 1.643814 -1.633217 7 6 0 2.013364 1.275255 -0.036319 8 6 0 1.768133 -1.502595 -0.241074 9 1 0 -0.696998 -2.370225 -0.586774 10 6 0 2.998800 -0.931479 0.087881 11 6 0 3.124977 0.459100 0.185056 12 1 0 1.682285 -2.584596 -0.321951 13 1 0 3.861374 -1.571358 0.268498 14 1 0 4.085174 0.904979 0.438237 15 8 0 -1.510911 1.039564 0.213034 16 16 0 -2.123472 -0.469324 -0.185563 17 1 0 -0.319567 2.598426 -0.157377 18 1 0 -0.723879 -1.317355 -1.994748 19 8 0 -3.004991 -0.332113 -1.347073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503841 0.000000 3 C 2.509906 1.406568 0.000000 4 C 2.904271 2.515597 1.483886 0.000000 5 H 2.737424 2.162334 3.419627 4.675194 0.000000 6 H 1.107499 2.181479 2.945951 3.044433 3.382937 7 C 2.525618 1.400732 2.432109 3.797114 1.089552 8 C 3.799433 2.426739 1.405841 2.499371 3.885691 9 H 3.952565 3.419936 2.156343 1.107118 5.535267 10 C 4.302880 2.799578 2.430938 3.784088 3.406190 11 C 3.808032 2.425953 2.809685 4.292713 2.155666 12 H 4.673961 3.415789 2.166420 2.709098 4.974064 13 H 5.391855 3.888655 3.415931 4.653261 4.305901 14 H 4.681325 3.411533 3.898204 5.381099 2.480691 15 O 1.431353 2.382512 2.849784 2.733497 3.857799 16 S 2.676519 3.134797 2.794989 1.843001 5.096799 17 H 1.110381 2.194614 3.440612 3.984750 2.451792 18 H 3.236426 3.000271 2.138805 1.111619 5.071840 19 O 3.291021 4.042045 3.771017 2.600228 5.946632 6 7 8 9 10 6 H 0.000000 7 C 3.199530 0.000000 8 C 4.254575 2.796160 0.000000 9 H 4.148369 4.575870 2.636126 0.000000 10 C 4.851007 2.419955 1.396039 4.022943 0.000000 11 C 4.427829 1.396710 2.422985 4.817498 1.399668 12 H 5.043808 3.884540 1.088411 2.403554 2.152666 13 H 5.922536 3.407529 2.155470 4.706212 1.089083 14 H 5.297793 2.157476 3.409773 5.886151 2.162299 15 O 2.092005 3.540938 4.173837 3.595665 4.923227 16 S 2.913784 4.492131 4.026824 2.410233 5.150342 17 H 1.805992 2.684773 4.602594 5.001433 4.850973 18 H 2.983176 4.248478 3.052836 1.758309 4.283057 19 O 3.023414 5.430064 5.037457 3.171559 6.201922 11 12 13 14 15 11 C 0.000000 12 H 3.406245 0.000000 13 H 2.161481 2.474613 0.000000 14 H 1.088526 4.304521 2.492216 0.000000 15 O 4.672170 4.859758 5.973394 5.602231 0.000000 16 S 5.342803 4.356232 6.102379 6.389453 1.676560 17 H 4.069258 5.558617 5.920197 4.756497 1.996636 18 H 4.766658 3.192770 5.119702 5.829680 3.323972 19 O 6.367883 5.300482 7.161896 7.415400 2.558848 16 17 18 19 16 S 0.000000 17 H 3.558927 0.000000 18 H 2.439501 4.344277 0.000000 19 O 1.464585 4.149088 2.567812 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 0.444090 1.603850 0.357102 2 6 0 -0.770680 0.729394 0.211506 3 6 0 -0.606082 -0.665949 0.145501 4 6 0 0.731354 -1.285879 0.315408 5 1 0 -2.175492 2.372259 0.155041 6 1 0 0.873657 1.563876 1.377116 7 6 0 -2.049380 1.291191 0.104919 8 6 0 -1.734430 -1.483283 -0.042079 9 1 0 0.768574 -2.307684 -0.109137 10 6 0 -3.006252 -0.917239 -0.146907 11 6 0 -3.166621 0.470951 -0.067646 12 1 0 -1.621201 -2.564394 -0.097019 13 1 0 -3.874214 -1.559258 -0.290274 14 1 0 -4.158488 0.912484 -0.145977 15 8 0 1.417525 1.193474 -0.608707 16 16 0 2.100685 -0.330857 -0.465308 17 1 0 0.257858 2.663859 0.083891 18 1 0 0.957874 -1.418054 1.395647 19 8 0 3.121035 -0.296923 0.584808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4279269 0.6896678 0.5688583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3155019741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000926 -0.003245 -0.003929 Ang= -0.59 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) = -0.788739179413E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002353829 0.001232450 0.000937931 2 6 -0.000292546 0.001760636 -0.000855015 3 6 0.000387557 -0.001499452 -0.000688562 4 6 -0.000607856 -0.001050854 0.001925124 5 1 -0.000168569 -0.000033981 -0.000007076 6 1 -0.000466750 -0.000074688 0.000481242 7 6 0.000631248 -0.000091427 0.000244526 8 6 0.000814241 0.000118327 0.000315765 9 1 -0.000235776 0.000094847 -0.000409517 10 6 -0.000607910 0.000137814 -0.000027652 11 6 -0.000530680 0.000128021 0.000018013 12 1 -0.000203224 0.000042019 0.000068488 13 1 0.000142089 0.000169853 -0.000054689 14 1 -0.000023191 -0.000200439 -0.000083119 15 8 -0.000733031 0.000676696 0.000193073 16 16 0.000861647 -0.000909778 -0.000582250 17 1 0.000054984 -0.000659087 -0.000457315 18 1 -0.000027594 0.000540076 -0.000274397 19 8 -0.001348468 -0.000381036 -0.000744571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353829 RMS 0.000715461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621370 RMS 0.000402726 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -4.36D-04 DEPred=-5.05D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-01 DXNew= 8.7945D-01 2.6687D+00 Trust test= 8.62D-01 RLast= 8.90D-01 DXMaxT set to 8.79D-01 ITU= 1 0 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00302 0.01022 0.01322 0.01651 Eigenvalues --- 0.02024 0.02106 0.02131 0.02157 0.02342 Eigenvalues --- 0.02651 0.03969 0.04524 0.05980 0.06257 Eigenvalues --- 0.07626 0.11029 0.11562 0.11856 0.12225 Eigenvalues --- 0.15640 0.15838 0.15999 0.16044 0.16113 Eigenvalues --- 0.18995 0.21824 0.22114 0.22525 0.23658 Eigenvalues --- 0.23934 0.25967 0.29738 0.31652 0.32364 Eigenvalues --- 0.33734 0.34602 0.34837 0.34857 0.34954 Eigenvalues --- 0.35172 0.37052 0.39273 0.41008 0.42912 Eigenvalues --- 0.44807 0.45274 0.45739 0.52573 0.57329 Eigenvalues --- 0.63066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-6.00030253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42396 -0.42396 Iteration 1 RMS(Cart)= 0.04298345 RMS(Int)= 0.00216520 Iteration 2 RMS(Cart)= 0.00188018 RMS(Int)= 0.00125121 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00125121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84185 -0.00072 -0.00001 -0.00734 -0.00696 2.83489 R2 2.09287 -0.00034 -0.00081 -0.00121 -0.00202 2.09085 R3 2.70486 0.00102 0.00208 0.00267 0.00509 2.70996 R4 2.09832 -0.00077 -0.00110 -0.01019 -0.01129 2.08703 R5 2.65803 0.00162 0.00221 0.02046 0.02232 2.68035 R6 2.64700 -0.00007 -0.00135 0.00196 0.00039 2.64739 R7 2.80414 0.00072 -0.00267 0.00210 -0.00077 2.80336 R8 2.65665 0.00007 -0.00120 0.00454 0.00307 2.65973 R9 2.09215 -0.00019 -0.00004 0.00199 0.00195 2.09410 R10 3.48277 -0.00032 0.00537 0.00796 0.01285 3.49562 R11 2.10066 0.00027 -0.00077 0.00080 0.00003 2.10068 R12 2.05895 -0.00005 -0.00013 -0.00050 -0.00062 2.05833 R13 2.63940 -0.00058 0.00048 -0.00909 -0.00833 2.63107 R14 2.63813 -0.00036 0.00060 -0.00608 -0.00526 2.63288 R15 2.05680 -0.00003 -0.00036 -0.00179 -0.00216 2.05464 R16 2.64499 -0.00023 0.00003 -0.00305 -0.00253 2.64246 R17 2.05807 0.00000 0.00008 -0.00017 -0.00009 2.05798 R18 2.05702 -0.00012 0.00001 -0.00130 -0.00129 2.05573 R19 3.16824 0.00155 -0.00014 -0.00087 -0.00107 3.16717 R20 2.76766 0.00137 -0.00043 0.00163 0.00120 2.76886 A1 1.96221 0.00025 0.00181 -0.00417 -0.00222 1.95999 A2 1.89369 0.00015 -0.00623 0.04223 0.03307 1.92676 A3 1.97774 0.00003 0.00240 -0.00509 -0.00159 1.97615 A4 1.92551 -0.00079 0.00008 -0.03437 -0.03344 1.89207 A5 1.90300 -0.00007 0.00040 -0.00159 -0.00145 1.90154 A6 1.79439 0.00041 0.00141 0.00247 0.00474 1.79913 A7 2.07928 0.00020 -0.00913 0.02286 0.01043 2.08971 A8 2.10779 -0.00020 0.00814 -0.02271 -0.01237 2.09542 A9 2.09570 0.00000 0.00082 -0.00107 -0.00007 2.09563 A10 2.11127 -0.00007 -0.01237 0.00903 -0.00685 2.10442 A11 2.08184 -0.00040 0.00105 -0.00727 -0.00558 2.07625 A12 2.08954 0.00047 0.01117 -0.00219 0.01166 2.10120 A13 1.95193 0.00026 0.00852 0.01920 0.02933 1.98126 A14 1.98742 0.00038 -0.01377 0.01732 -0.00095 1.98646 A15 1.92262 -0.00032 0.00414 -0.01510 -0.01010 1.91252 A16 1.86590 -0.00004 -0.00036 -0.01770 -0.01623 1.84967 A17 1.82973 0.00009 -0.00268 0.00642 0.00316 1.83289 A18 1.89849 -0.00041 0.00492 -0.01157 -0.00575 1.89274 A19 2.09453 -0.00010 0.00074 -0.00480 -0.00378 2.09074 A20 2.09912 -0.00012 -0.00181 0.00091 -0.00145 2.09767 A21 2.08954 0.00023 0.00107 0.00388 0.00522 2.09476 A22 2.10074 -0.00008 -0.00211 0.00090 -0.00186 2.09888 A23 2.09523 -0.00015 0.00103 -0.00509 -0.00373 2.09150 A24 2.08717 0.00023 0.00108 0.00421 0.00561 2.09278 A25 2.09702 0.00035 0.00113 0.00462 0.00587 2.10288 A26 2.09084 0.00004 -0.00056 0.00277 0.00213 2.09297 A27 2.09533 -0.00039 -0.00057 -0.00740 -0.00804 2.08729 A28 2.09185 0.00026 0.00092 0.00192 0.00301 2.09486 A29 2.09389 0.00005 -0.00050 0.00277 0.00218 2.09606 A30 2.09743 -0.00030 -0.00041 -0.00467 -0.00517 2.09226 A31 2.07154 0.00017 0.00744 0.04386 0.04686 2.11840 A32 1.77687 -0.00009 -0.00282 0.00451 -0.00500 1.77187 A33 1.79867 0.00052 -0.00443 0.00780 0.00404 1.80271 A34 1.90090 0.00052 0.00501 0.04277 0.04933 1.95023 D1 -1.29006 0.00004 0.03597 -0.10197 -0.06561 -1.35567 D2 1.88237 0.00026 0.04510 -0.06742 -0.02176 1.86061 D3 0.84442 -0.00069 0.03289 -0.11865 -0.08642 0.75800 D4 -2.26634 -0.00047 0.04202 -0.08410 -0.04257 -2.30891 D5 2.82546 -0.00009 0.03213 -0.09245 -0.06064 2.76482 D6 -0.28530 0.00013 0.04126 -0.05790 -0.01678 -0.30209 D7 -1.14503 0.00033 0.00739 0.10508 0.11450 -1.03053 D8 1.01163 0.00023 0.00552 0.10577 0.11146 1.12309 D9 3.03900 0.00002 0.00675 0.09028 0.09796 3.13696 D10 0.07771 0.00005 0.01397 0.03899 0.05289 0.13060 D11 -3.09933 0.00020 0.00782 0.02523 0.03351 -3.06582 D12 -3.09450 -0.00017 0.00495 0.00429 0.00882 -3.08568 D13 0.01165 -0.00001 -0.00120 -0.00947 -0.01057 0.00108 D14 -0.02989 -0.00014 -0.00642 -0.01746 -0.02400 -0.05389 D15 3.11012 -0.00015 -0.00714 -0.02096 -0.02825 3.08187 D16 -3.14036 0.00007 0.00284 0.01700 0.01982 -3.12054 D17 -0.00035 0.00006 0.00212 0.01350 0.01556 0.01521 D18 -2.78588 -0.00003 -0.08772 0.03526 -0.05171 -2.83759 D19 -0.66828 0.00040 -0.09174 0.03932 -0.05139 -0.71966 D20 1.46985 -0.00010 -0.09199 0.02517 -0.06709 1.40276 D21 0.39132 -0.00017 -0.08142 0.04918 -0.03169 0.35962 D22 2.50892 0.00026 -0.08544 0.05324 -0.03137 2.47755 D23 -1.63614 -0.00024 -0.08570 0.03909 -0.04707 -1.68321 D24 -0.01227 -0.00004 0.00006 0.00027 0.00027 -0.01200 D25 3.13943 -0.00008 0.00019 -0.00199 -0.00181 3.13761 D26 3.09433 0.00010 -0.00630 -0.01308 -0.01946 3.07486 D27 -0.03716 0.00006 -0.00617 -0.01535 -0.02155 -0.05871 D28 0.35371 -0.00059 0.11017 -0.03743 0.07195 0.42566 D29 2.32342 0.00011 0.11315 0.01268 0.12480 2.44822 D30 2.51849 -0.00003 0.11159 -0.01441 0.09681 2.61530 D31 -1.79499 0.00067 0.11456 0.03570 0.14966 -1.64533 D32 -1.79761 -0.00014 0.11063 -0.02122 0.08990 -1.70770 D33 0.17210 0.00056 0.11361 0.02889 0.14275 0.31485 D34 -0.01045 -0.00005 -0.00184 -0.00829 -0.01015 -0.02060 D35 3.13738 -0.00006 -0.00176 -0.01238 -0.01413 3.12326 D36 3.12956 -0.00006 -0.00256 -0.01178 -0.01442 3.11513 D37 -0.00579 -0.00007 -0.00248 -0.01587 -0.01840 -0.02419 D38 0.00156 0.00006 0.00022 0.00499 0.00521 0.00677 D39 -3.13962 0.00006 0.00107 0.01355 0.01465 -3.12497 D40 3.13310 0.00009 0.00009 0.00720 0.00724 3.14034 D41 -0.00809 0.00009 0.00094 0.01575 0.01668 0.00860 D42 0.00986 0.00000 0.00068 -0.00092 -0.00021 0.00964 D43 -3.13799 0.00000 0.00060 0.00321 0.00378 -3.13421 D44 -3.13215 -0.00001 -0.00017 -0.00949 -0.00962 3.14142 D45 0.00319 0.00000 -0.00025 -0.00537 -0.00562 -0.00244 D46 0.53017 0.00017 -0.07370 -0.02981 -0.10455 0.42562 D47 -1.36170 -0.00054 -0.06929 -0.05470 -0.12381 -1.48551 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.251254 0.001800 NO RMS Displacement 0.042866 0.001200 NO Predicted change in Energy=-2.694706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415146 1.592917 -0.562969 2 6 0 0.788029 0.714050 -0.388510 3 6 0 0.648904 -0.694708 -0.477109 4 6 0 -0.636545 -1.300733 -0.902613 5 1 0 2.122279 2.358855 0.035385 6 1 0 -0.701472 1.706598 -1.625646 7 6 0 2.025424 1.277363 -0.050638 8 6 0 1.768666 -1.507638 -0.219738 9 1 0 -0.725469 -2.374994 -0.645607 10 6 0 2.995517 -0.931214 0.102348 11 6 0 3.127334 0.458628 0.181667 12 1 0 1.677072 -2.589367 -0.279975 13 1 0 3.862101 -1.564926 0.285223 14 1 0 4.091564 0.898382 0.427184 15 8 0 -1.535214 1.054641 0.152712 16 16 0 -2.126328 -0.478578 -0.177099 17 1 0 -0.290965 2.595080 -0.115798 18 1 0 -0.717981 -1.261945 -2.010581 19 8 0 -3.079080 -0.465070 -1.290181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500158 0.000000 3 C 2.524441 1.418381 0.000000 4 C 2.921916 2.520529 1.483476 0.000000 5 H 2.717207 2.159929 3.428954 4.677984 0.000000 6 H 1.106431 2.175838 2.984781 3.093709 3.340364 7 C 2.513651 1.400937 2.442488 3.802436 1.089223 8 C 3.807925 2.434344 1.407467 2.508818 3.891002 9 H 3.980886 3.449489 2.177304 1.108150 5.566215 10 C 4.294940 2.796576 2.428642 3.786604 3.404641 11 C 3.793450 2.421299 2.811901 4.293926 2.154622 12 H 4.684973 3.422681 2.164654 2.720493 4.978208 13 H 5.383888 3.885559 3.415123 4.660319 4.299472 14 H 4.666179 3.407738 3.899691 5.381402 2.482856 15 O 1.434047 2.409643 2.868321 2.732966 3.884841 16 S 2.714431 3.156032 2.799755 1.849801 5.113398 17 H 1.104406 2.185606 3.440437 3.989470 2.429487 18 H 3.215203 2.967109 2.131119 1.111633 5.036193 19 O 3.443936 4.142206 3.822523 2.610463 6.065131 6 7 8 9 10 6 H 0.000000 7 C 3.178184 0.000000 8 C 4.290626 2.801919 0.000000 9 H 4.197672 4.610977 2.674767 0.000000 10 C 4.859191 2.417084 1.393258 4.060748 0.000000 11 C 4.414019 1.392300 2.423490 4.853647 1.398330 12 H 5.091524 3.889157 1.087270 2.439641 2.152659 13 H 5.931314 3.400705 2.154237 4.750627 1.089037 14 H 5.276412 2.154270 3.406361 5.921966 2.157373 15 O 2.069476 3.573387 4.197573 3.613225 4.947088 16 S 2.983873 4.509586 4.028866 2.403810 5.149395 17 H 1.799322 2.665761 4.591860 5.017084 4.825277 18 H 2.993442 4.220868 3.074231 1.761274 4.285314 19 O 3.237546 5.534302 5.072814 3.098834 6.249573 11 12 13 14 15 11 C 0.000000 12 H 3.406853 0.000000 13 H 2.155314 2.478564 0.000000 14 H 1.087843 4.300493 2.478042 0.000000 15 O 4.700577 4.876965 6.000891 5.635635 0.000000 16 S 5.348648 4.351077 6.103702 6.397137 1.675993 17 H 4.041990 5.547848 5.891895 4.730769 1.998301 18 H 4.748975 3.239340 5.132218 5.808738 3.273267 19 O 6.445086 5.306047 7.202193 7.498432 2.602880 16 17 18 19 16 S 0.000000 17 H 3.580460 0.000000 18 H 2.441057 4.318471 0.000000 19 O 1.465220 4.303171 2.593989 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 0.392463 1.640767 0.346017 2 6 0 -0.796219 0.733339 0.227338 3 6 0 -0.604932 -0.669893 0.148895 4 6 0 0.741326 -1.260247 0.348322 5 1 0 -2.221790 2.353927 0.145271 6 1 0 0.806343 1.658478 1.371969 7 6 0 -2.082548 1.274428 0.104032 8 6 0 -1.723278 -1.499819 -0.054791 9 1 0 0.829440 -2.298182 -0.029728 10 6 0 -2.997564 -0.946844 -0.162414 11 6 0 -3.179872 0.436961 -0.077703 12 1 0 -1.592482 -2.577169 -0.120863 13 1 0 -3.860868 -1.595331 -0.304441 14 1 0 -4.180028 0.857594 -0.156168 15 8 0 1.429486 1.226159 -0.553524 16 16 0 2.102983 -0.305830 -0.462075 17 1 0 0.183180 2.676795 0.025769 18 1 0 0.959956 -1.330335 1.435987 19 8 0 3.187047 -0.364239 0.521928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4172368 0.6826349 0.5612518 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 340.4483616055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001606 0.000095 -0.003881 Ang= -0.48 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) = -0.783532099392E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003213323 -0.003797491 -0.004603000 2 6 -0.002535278 -0.008912570 0.004307129 3 6 0.001871945 0.006968710 -0.001070673 4 6 -0.002348290 0.001187666 0.001729210 5 1 0.000338893 0.000297090 -0.000266292 6 1 0.000593922 0.000518727 -0.001304000 7 6 -0.003186106 0.000845188 -0.000889887 8 6 -0.004532328 0.001283804 -0.000813354 9 1 0.002165071 0.001292915 -0.000383310 10 6 0.002200946 -0.000652000 -0.000048331 11 6 0.002925143 -0.000705238 0.000189763 12 1 -0.000028988 -0.000551382 -0.000039045 13 1 0.000100611 -0.000542371 0.000437629 14 1 0.000480074 0.000319412 0.000346969 15 8 0.000823330 0.000330342 0.001430335 16 16 0.002702380 -0.000531699 -0.001282774 17 1 -0.000335577 0.001585946 0.001432484 18 1 -0.000208641 -0.000337648 -0.000358943 19 8 0.002186216 0.001400602 0.001186091 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912570 RMS 0.002286044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008116952 RMS 0.001376896 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 32 DE= 5.21D-04 DEPred=-2.69D-04 R=-1.93D+00 Trust test=-1.93D+00 RLast= 4.39D-01 DXMaxT set to 4.40D-01 ITU= -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76000. Iteration 1 RMS(Cart)= 0.03219364 RMS(Int)= 0.00104258 Iteration 2 RMS(Cart)= 0.00112395 RMS(Int)= 0.00009115 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00009115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83489 0.00098 0.00529 0.00000 0.00532 2.84021 R2 2.09085 0.00115 0.00154 0.00000 0.00154 2.09239 R3 2.70996 -0.00213 -0.00387 0.00000 -0.00379 2.70616 R4 2.08703 0.00198 0.00858 0.00000 0.00858 2.09561 R5 2.68035 -0.00812 -0.01697 0.00000 -0.01699 2.66337 R6 2.64739 0.00052 -0.00029 0.00000 -0.00028 2.64711 R7 2.80336 -0.00278 0.00059 0.00000 0.00052 2.80388 R8 2.65973 -0.00212 -0.00234 0.00000 -0.00232 2.65740 R9 2.09410 -0.00152 -0.00148 0.00000 -0.00148 2.09262 R10 3.49562 -0.00319 -0.00977 0.00000 -0.00981 3.48581 R11 2.10068 0.00036 -0.00002 0.00000 -0.00002 2.10066 R12 2.05833 0.00030 0.00047 0.00000 0.00047 2.05881 R13 2.63107 0.00352 0.00633 0.00000 0.00632 2.63739 R14 2.63288 0.00176 0.00399 0.00000 0.00398 2.63686 R15 2.05464 0.00055 0.00164 0.00000 0.00164 2.05628 R16 2.64246 0.00064 0.00192 0.00000 0.00190 2.64436 R17 2.05798 0.00047 0.00007 0.00000 0.00007 2.05805 R18 2.05573 0.00063 0.00098 0.00000 0.00098 2.05671 R19 3.16717 -0.00270 0.00081 0.00000 0.00087 3.16804 R20 2.76886 -0.00231 -0.00091 0.00000 -0.00091 2.76795 A1 1.95999 -0.00006 0.00169 0.00000 0.00163 1.96162 A2 1.92676 -0.00079 -0.02513 0.00000 -0.02474 1.90202 A3 1.97615 0.00020 0.00121 0.00000 0.00110 1.97725 A4 1.89207 0.00200 0.02542 0.00000 0.02529 1.91736 A5 1.90154 0.00002 0.00111 0.00000 0.00114 1.90268 A6 1.79913 -0.00136 -0.00360 0.00000 -0.00369 1.79544 A7 2.08971 0.00056 -0.00793 0.00000 -0.00764 2.08208 A8 2.09542 -0.00028 0.00940 0.00000 0.00928 2.10470 A9 2.09563 -0.00020 0.00005 0.00000 0.00004 2.09567 A10 2.10442 0.00013 0.00520 0.00000 0.00535 2.10977 A11 2.07625 0.00218 0.00424 0.00000 0.00423 2.08049 A12 2.10120 -0.00231 -0.00886 0.00000 -0.00897 2.09223 A13 1.98126 -0.00138 -0.02229 0.00000 -0.02237 1.95889 A14 1.98646 -0.00052 0.00072 0.00000 0.00083 1.98730 A15 1.91252 0.00034 0.00768 0.00000 0.00770 1.92021 A16 1.84967 0.00132 0.01233 0.00000 0.01230 1.86197 A17 1.83289 -0.00009 -0.00240 0.00000 -0.00238 1.83051 A18 1.89274 0.00045 0.00437 0.00000 0.00436 1.89710 A19 2.09074 -0.00003 0.00288 0.00000 0.00286 2.09360 A20 2.09767 0.00053 0.00110 0.00000 0.00114 2.09880 A21 2.09476 -0.00050 -0.00397 0.00000 -0.00399 2.09078 A22 2.09888 0.00085 0.00142 0.00000 0.00144 2.10032 A23 2.09150 -0.00041 0.00284 0.00000 0.00283 2.09432 A24 2.09278 -0.00044 -0.00427 0.00000 -0.00428 2.08850 A25 2.10288 -0.00179 -0.00446 0.00000 -0.00447 2.09841 A26 2.09297 0.00058 -0.00162 0.00000 -0.00161 2.09136 A27 2.08729 0.00122 0.00611 0.00000 0.00612 2.09341 A28 2.09486 -0.00156 -0.00229 0.00000 -0.00230 2.09257 A29 2.09606 0.00070 -0.00165 0.00000 -0.00165 2.09441 A30 2.09226 0.00086 0.00393 0.00000 0.00394 2.09619 A31 2.11840 -0.00224 -0.03562 0.00000 -0.03519 2.08322 A32 1.77187 0.00089 0.00380 0.00000 0.00420 1.77607 A33 1.80271 -0.00040 -0.00307 0.00000 -0.00306 1.79965 A34 1.95023 -0.00133 -0.03749 0.00000 -0.03761 1.91263 D1 -1.35567 0.00054 0.04986 0.00000 0.04981 -1.30586 D2 1.86061 -0.00060 0.01654 0.00000 0.01647 1.87708 D3 0.75800 0.00249 0.06568 0.00000 0.06574 0.82374 D4 -2.30891 0.00136 0.03235 0.00000 0.03240 -2.27651 D5 2.76482 0.00040 0.04608 0.00000 0.04612 2.81094 D6 -0.30209 -0.00073 0.01276 0.00000 0.01278 -0.28931 D7 -1.03053 -0.00062 -0.08702 0.00000 -0.08724 -1.11777 D8 1.12309 0.00012 -0.08471 0.00000 -0.08470 1.03839 D9 3.13696 0.00032 -0.07445 0.00000 -0.07455 3.06242 D10 0.13060 -0.00072 -0.04020 0.00000 -0.04023 0.09037 D11 -3.06582 -0.00082 -0.02546 0.00000 -0.02553 -3.09135 D12 -3.08568 0.00041 -0.00670 0.00000 -0.00667 -3.09235 D13 0.00108 0.00031 0.00804 0.00000 0.00804 0.00912 D14 -0.05389 0.00063 0.01824 0.00000 0.01822 -0.03567 D15 3.08187 0.00081 0.02147 0.00000 0.02145 3.10331 D16 -3.12054 -0.00054 -0.01506 0.00000 -0.01505 -3.13559 D17 0.01521 -0.00036 -0.01183 0.00000 -0.01182 0.00339 D18 -2.83759 -0.00090 0.03930 0.00000 0.03931 -2.79828 D19 -0.71966 -0.00062 0.03905 0.00000 0.03903 -0.68064 D20 1.40276 -0.00014 0.05099 0.00000 0.05101 1.45377 D21 0.35962 -0.00093 0.02409 0.00000 0.02408 0.38371 D22 2.47755 -0.00065 0.02384 0.00000 0.02380 2.50135 D23 -1.68321 -0.00018 0.03577 0.00000 0.03579 -1.64742 D24 -0.01200 -0.00005 -0.00021 0.00000 -0.00022 -0.01222 D25 3.13761 -0.00012 0.00138 0.00000 0.00137 3.13898 D26 3.07486 -0.00008 0.01479 0.00000 0.01480 3.08966 D27 -0.05871 -0.00015 0.01637 0.00000 0.01638 -0.04233 D28 0.42566 0.00072 -0.05468 0.00000 -0.05460 0.37106 D29 2.44822 -0.00053 -0.09485 0.00000 -0.09477 2.35345 D30 2.61530 -0.00041 -0.07357 0.00000 -0.07353 2.54177 D31 -1.64533 -0.00167 -0.11374 0.00000 -0.11370 -1.75903 D32 -1.70770 0.00031 -0.06833 0.00000 -0.06831 -1.77602 D33 0.31485 -0.00094 -0.10849 0.00000 -0.10848 0.20637 D34 -0.02060 0.00018 0.00771 0.00000 0.00771 -0.01290 D35 3.12326 0.00020 0.01074 0.00000 0.01074 3.13399 D36 3.11513 0.00035 0.01096 0.00000 0.01095 3.12609 D37 -0.02419 0.00038 0.01399 0.00000 0.01399 -0.01021 D38 0.00677 -0.00017 -0.00396 0.00000 -0.00396 0.00282 D39 -3.12497 -0.00026 -0.01114 0.00000 -0.01114 -3.13610 D40 3.14034 -0.00010 -0.00551 0.00000 -0.00550 3.13484 D41 0.00860 -0.00019 -0.01268 0.00000 -0.01268 -0.00408 D42 0.00964 0.00008 0.00016 0.00000 0.00017 0.00981 D43 -3.13421 0.00006 -0.00288 0.00000 -0.00287 -3.13708 D44 3.14142 0.00016 0.00731 0.00000 0.00731 -3.13446 D45 -0.00244 0.00014 0.00427 0.00000 0.00427 0.00183 D46 0.42562 -0.00008 0.07946 0.00000 0.07958 0.50520 D47 -1.48551 0.00041 0.09410 0.00000 0.09415 -1.39137 Item Value Threshold Converged? Maximum Force 0.008117 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.190209 0.001800 NO RMS Displacement 0.032484 0.001200 NO Predicted change in Energy=-4.118903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431959 1.578683 -0.567120 2 6 0 0.778871 0.709827 -0.372429 3 6 0 0.647844 -0.689447 -0.478501 4 6 0 -0.637936 -1.304894 -0.890217 5 1 0 2.114089 2.357337 0.047196 6 1 0 -0.726524 1.659346 -1.631409 7 6 0 2.016321 1.275751 -0.039774 8 6 0 1.768315 -1.503827 -0.235942 9 1 0 -0.703627 -2.371693 -0.600592 10 6 0 2.998079 -0.931444 0.091315 11 6 0 3.125616 0.458968 0.184178 12 1 0 1.681085 -2.585803 -0.311838 13 1 0 3.861622 -1.569846 0.272462 14 1 0 4.086800 0.903397 0.435456 15 8 0 -1.517207 1.043476 0.198729 16 16 0 -2.124190 -0.471795 -0.183403 17 1 0 -0.312269 2.598001 -0.147084 18 1 0 -0.722471 -1.304282 -1.998620 19 8 0 -3.023768 -0.364416 -1.334352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502972 0.000000 3 C 2.513612 1.409393 0.000000 4 C 2.908924 2.516853 1.483751 0.000000 5 H 2.732406 2.161754 3.421860 4.675930 0.000000 6 H 1.107243 2.180099 2.955489 3.056784 3.372535 7 C 2.522684 1.400789 2.434587 3.798429 1.089473 8 C 3.801677 2.428557 1.406237 2.501538 3.886942 9 H 3.959848 3.427189 2.161326 1.107366 5.542822 10 C 4.301097 2.798877 2.430402 3.784637 3.405799 11 C 3.804543 2.424862 2.810223 4.293001 2.155402 12 H 4.676866 3.417432 2.165994 2.711662 4.975042 13 H 5.390081 3.887949 3.415759 4.654894 4.304345 14 H 4.677643 3.410651 3.898575 5.381179 2.481184 15 O 1.432039 2.389460 2.854665 2.733818 3.864648 16 S 2.686140 3.140020 2.796181 1.844611 5.100997 17 H 1.108947 2.192389 3.440781 3.986338 2.445992 18 H 3.231885 2.992517 2.136948 1.111622 5.063486 19 O 3.328927 4.066861 3.784027 2.602681 5.976135 6 7 8 9 10 6 H 0.000000 7 C 3.194314 0.000000 8 C 4.263474 2.797506 0.000000 9 H 4.160815 4.584373 2.645119 0.000000 10 C 4.853106 2.419245 1.395364 4.031833 0.000000 11 C 4.424506 1.395646 2.423083 4.826138 1.399333 12 H 5.055605 3.885615 1.088137 2.411653 2.152652 13 H 5.924820 3.405885 2.155172 4.716638 1.089072 14 H 5.292587 2.156705 3.408940 5.894726 2.161107 15 O 2.086595 3.549177 4.179993 3.600584 4.929468 16 S 2.931203 4.496485 4.027337 2.408663 5.150183 17 H 1.804412 2.679961 4.600187 5.005666 4.844814 18 H 2.986293 4.242007 3.057919 1.759035 4.283612 19 O 3.075903 5.456058 5.046664 3.154460 6.214232 11 12 13 14 15 11 C 0.000000 12 H 3.406367 0.000000 13 H 2.159996 2.475543 0.000000 14 H 1.088362 4.303537 2.488816 0.000000 15 O 4.679495 4.864301 5.980526 5.610753 0.000000 16 S 5.344333 4.354956 6.102743 6.391442 1.676454 17 H 4.062543 5.556297 5.913403 4.750036 1.997000 18 H 4.762503 3.203844 5.122719 5.824745 3.312388 19 O 6.387395 5.302428 7.172412 7.436379 2.569479 16 17 18 19 16 S 0.000000 17 H 3.564831 0.000000 18 H 2.439849 4.338694 0.000000 19 O 1.464737 4.187809 2.573046 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 0.431505 1.613155 0.354618 2 6 0 -0.776908 0.730386 0.215400 3 6 0 -0.605913 -0.666883 0.146205 4 6 0 0.733683 -1.279859 0.323008 5 1 0 -2.186862 2.367862 0.153096 6 1 0 0.857491 1.587051 1.376303 7 6 0 -2.057537 1.287164 0.104957 8 6 0 -1.731885 -1.487258 -0.045304 9 1 0 0.782974 -2.305841 -0.090743 10 6 0 -3.004333 -0.924393 -0.150655 11 6 0 -3.170012 0.462747 -0.069867 12 1 0 -1.614412 -2.567491 -0.103095 13 1 0 -3.871166 -1.567978 -0.293750 14 1 0 -4.163925 0.899264 -0.148099 15 8 0 1.420779 1.201668 -0.595515 16 16 0 2.101187 -0.324913 -0.464774 17 1 0 0.239276 2.667609 0.070124 18 1 0 0.958579 -1.397390 1.405280 19 8 0 3.137650 -0.313521 0.570151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252808 0.6878736 0.5669343 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0939777804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000452 0.000015 -0.000930 Ang= -0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001157 -0.000080 0.002950 Ang= 0.36 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) = -0.789344342914E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000933267 -0.000083150 -0.000368664 2 6 -0.000867762 -0.000851074 0.000393672 3 6 0.000740919 0.000621780 -0.000733782 4 6 -0.001028781 -0.000481883 0.001867725 5 1 -0.000047423 0.000046775 -0.000069064 6 1 -0.000209570 0.000051156 0.000062946 7 6 -0.000287181 0.000125347 -0.000022185 8 6 -0.000471300 0.000401254 0.000052313 9 1 0.000330464 0.000394382 -0.000417586 10 6 0.000067641 -0.000064573 -0.000036041 11 6 0.000295156 -0.000052375 0.000053904 12 1 -0.000160897 -0.000100838 0.000041040 13 1 0.000131958 -0.000002100 0.000062301 14 1 0.000097065 -0.000075393 0.000021657 15 8 -0.000238542 0.000588842 0.000406125 16 16 0.001311802 -0.000737539 -0.000794994 17 1 -0.000041649 -0.000110229 -0.000020200 18 1 -0.000070056 0.000326561 -0.000296435 19 8 -0.000485111 0.000003057 -0.000202733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867725 RMS 0.000495868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045861 RMS 0.000216282 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 32 34 ITU= 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00625 0.01041 0.01343 0.02009 Eigenvalues --- 0.02057 0.02117 0.02141 0.02158 0.02334 Eigenvalues --- 0.02650 0.04252 0.05047 0.05992 0.07207 Eigenvalues --- 0.07626 0.11073 0.11642 0.11998 0.12336 Eigenvalues --- 0.15657 0.15764 0.16001 0.16042 0.16062 Eigenvalues --- 0.19937 0.21951 0.22252 0.22520 0.23826 Eigenvalues --- 0.24102 0.25987 0.30111 0.31699 0.32589 Eigenvalues --- 0.34161 0.34733 0.34842 0.34941 0.35068 Eigenvalues --- 0.36036 0.37062 0.40357 0.42640 0.43282 Eigenvalues --- 0.44943 0.45427 0.47398 0.52628 0.57691 Eigenvalues --- 0.62841 RFO step: Lambda=-7.25131953D-05 EMin= 4.35209374D-04 Quartic linear search produced a step of -0.00102. Iteration 1 RMS(Cart)= 0.04190184 RMS(Int)= 0.00111475 Iteration 2 RMS(Cart)= 0.00135406 RMS(Int)= 0.00022511 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00022510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84021 -0.00035 0.00000 -0.00049 -0.00037 2.83983 R2 2.09239 0.00000 0.00000 -0.00054 -0.00054 2.09185 R3 2.70616 0.00017 0.00000 0.00121 0.00138 2.70755 R4 2.09561 -0.00011 0.00000 -0.00149 -0.00149 2.09412 R5 2.66337 -0.00080 -0.00001 -0.00091 -0.00101 2.66235 R6 2.64711 0.00007 0.00000 -0.00101 -0.00105 2.64606 R7 2.80388 -0.00012 0.00000 -0.00250 -0.00261 2.80127 R8 2.65740 -0.00045 0.00000 -0.00203 -0.00208 2.65532 R9 2.09262 -0.00051 0.00000 -0.00226 -0.00227 2.09035 R10 3.48581 -0.00105 0.00000 -0.00078 -0.00095 3.48486 R11 2.10066 0.00030 0.00000 0.00082 0.00082 2.10148 R12 2.05881 0.00004 0.00000 0.00001 0.00001 2.05882 R13 2.63739 0.00039 0.00000 0.00199 0.00204 2.63943 R14 2.63686 0.00015 0.00000 0.00140 0.00144 2.63830 R15 2.05628 0.00011 0.00000 0.00022 0.00022 2.05650 R16 2.64436 -0.00001 0.00000 0.00026 0.00035 2.64471 R17 2.05805 0.00012 0.00000 0.00043 0.00043 2.05848 R18 2.05671 0.00006 0.00000 0.00024 0.00024 2.05695 R19 3.16804 0.00045 0.00000 0.00171 0.00174 3.16978 R20 2.76795 0.00046 0.00000 0.00055 0.00055 2.76850 A1 1.96162 0.00019 0.00000 0.00307 0.00300 1.96462 A2 1.90202 -0.00010 -0.00001 -0.00430 -0.00452 1.89750 A3 1.97725 0.00006 0.00000 0.00188 0.00204 1.97928 A4 1.91736 -0.00009 0.00001 -0.00141 -0.00137 1.91599 A5 1.90268 -0.00005 0.00000 0.00000 -0.00002 1.90266 A6 1.79544 -0.00004 0.00000 0.00036 0.00048 1.79592 A7 2.08208 0.00026 0.00000 -0.00645 -0.00689 2.07519 A8 2.10470 -0.00022 0.00000 0.00627 0.00667 2.11137 A9 2.09567 -0.00004 0.00000 0.00012 0.00016 2.09583 A10 2.10977 -0.00003 0.00000 -0.01125 -0.01188 2.09789 A11 2.08049 0.00023 0.00000 0.00225 0.00237 2.08286 A12 2.09223 -0.00019 0.00000 0.00921 0.00970 2.10193 A13 1.95889 -0.00012 -0.00001 0.00721 0.00752 1.96642 A14 1.98730 0.00016 0.00000 -0.01354 -0.01453 1.97276 A15 1.92021 -0.00016 0.00000 0.00120 0.00142 1.92163 A16 1.86197 0.00028 0.00000 0.00881 0.00927 1.87125 A17 1.83051 0.00004 0.00000 -0.00264 -0.00276 1.82776 A18 1.89710 -0.00019 0.00000 -0.00018 -0.00003 1.89707 A19 2.09360 -0.00008 0.00000 0.00017 0.00022 2.09382 A20 2.09880 0.00003 0.00000 -0.00127 -0.00136 2.09744 A21 2.09078 0.00005 0.00000 0.00110 0.00115 2.09193 A22 2.10032 0.00014 0.00000 -0.00166 -0.00179 2.09853 A23 2.09432 -0.00021 0.00000 0.00017 0.00024 2.09456 A24 2.08850 0.00007 0.00000 0.00149 0.00155 2.09006 A25 2.09841 -0.00017 0.00000 0.00008 0.00010 2.09851 A26 2.09136 0.00017 0.00000 0.00049 0.00048 2.09184 A27 2.09341 0.00000 0.00000 -0.00057 -0.00058 2.09283 A28 2.09257 -0.00019 0.00000 0.00041 0.00044 2.09300 A29 2.09441 0.00021 0.00000 0.00045 0.00044 2.09485 A30 2.09619 -0.00002 0.00000 -0.00087 -0.00088 2.09531 A31 2.08322 -0.00041 -0.00001 0.00354 0.00288 2.08610 A32 1.77607 0.00012 0.00000 -0.00306 -0.00431 1.77176 A33 1.79965 0.00032 0.00000 -0.00102 -0.00080 1.79886 A34 1.91263 0.00006 -0.00001 0.00159 0.00181 1.91444 D1 -1.30586 0.00018 0.00002 0.03252 0.03255 -1.27330 D2 1.87708 0.00006 0.00001 0.03403 0.03409 1.91117 D3 0.82374 0.00012 0.00002 0.02975 0.02963 0.85337 D4 -2.27651 0.00000 0.00001 0.03127 0.03117 -2.24534 D5 2.81094 0.00004 0.00001 0.02858 0.02855 2.83949 D6 -0.28931 -0.00008 0.00000 0.03010 0.03009 -0.25922 D7 -1.11777 0.00007 -0.00003 0.01400 0.01425 -1.10352 D8 1.03839 0.00018 -0.00003 0.01407 0.01412 1.05251 D9 3.06242 0.00007 -0.00002 0.01365 0.01375 3.07617 D10 0.09037 -0.00014 -0.00001 -0.00009 -0.00010 0.09027 D11 -3.09135 -0.00005 -0.00001 0.00596 0.00601 -3.08534 D12 -3.09235 -0.00002 0.00000 -0.00144 -0.00147 -3.09382 D13 0.00912 0.00007 0.00000 0.00461 0.00464 0.01376 D14 -0.03567 0.00005 0.00001 -0.00444 -0.00448 -0.04014 D15 3.10331 0.00008 0.00001 -0.00235 -0.00239 3.10093 D16 -3.13559 -0.00008 0.00000 -0.00276 -0.00275 -3.13835 D17 0.00339 -0.00005 0.00000 -0.00067 -0.00066 0.00272 D18 -2.79828 -0.00025 0.00001 -0.06939 -0.06917 -2.86745 D19 -0.68064 0.00014 0.00001 -0.06232 -0.06207 -0.74271 D20 1.45377 -0.00012 0.00002 -0.07127 -0.07127 1.38251 D21 0.38371 -0.00035 0.00001 -0.07532 -0.07517 0.30854 D22 2.50135 0.00004 0.00001 -0.06825 -0.06807 2.43328 D23 -1.64742 -0.00022 0.00001 -0.07720 -0.07727 -1.72469 D24 -0.01222 -0.00005 0.00000 -0.00557 -0.00561 -0.01783 D25 3.13898 -0.00009 0.00000 -0.00584 -0.00588 3.13310 D26 3.08966 0.00005 0.00000 -0.00006 0.00001 3.08967 D27 -0.04233 0.00000 0.00001 -0.00033 -0.00026 -0.04259 D28 0.37106 -0.00027 -0.00002 0.08600 0.08596 0.45703 D29 2.35345 -0.00005 -0.00003 0.08632 0.08617 2.43962 D30 2.54177 -0.00012 -0.00002 0.09274 0.09270 2.63446 D31 -1.75903 0.00010 -0.00004 0.09306 0.09291 -1.66613 D32 -1.77602 -0.00002 -0.00002 0.09394 0.09407 -1.68195 D33 0.20637 0.00019 -0.00004 0.09426 0.09428 0.30065 D34 -0.01290 0.00000 0.00000 -0.00234 -0.00236 -0.01526 D35 3.13399 0.00001 0.00000 -0.00106 -0.00106 3.13294 D36 3.12609 0.00004 0.00000 -0.00026 -0.00028 3.12581 D37 -0.01021 0.00004 0.00000 0.00103 0.00103 -0.00918 D38 0.00282 0.00000 0.00000 0.00259 0.00262 0.00543 D39 -3.13610 -0.00001 0.00000 0.00124 0.00125 -3.13486 D40 3.13484 0.00004 0.00000 0.00286 0.00287 3.13771 D41 -0.00408 0.00003 0.00000 0.00150 0.00151 -0.00258 D42 0.00981 0.00002 0.00000 0.00139 0.00139 0.01121 D43 -3.13708 0.00001 0.00000 0.00011 0.00009 -3.13699 D44 -3.13446 0.00003 0.00000 0.00275 0.00276 -3.13169 D45 0.00183 0.00003 0.00000 0.00146 0.00146 0.00330 D46 0.50520 0.00013 0.00003 -0.06530 -0.06536 0.43984 D47 -1.39137 -0.00030 0.00003 -0.06334 -0.06316 -1.45453 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.209750 0.001800 NO RMS Displacement 0.042123 0.001200 NO Predicted change in Energy=-3.823125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426958 1.572758 -0.594244 2 6 0 0.786271 0.711155 -0.384378 3 6 0 0.654825 -0.687488 -0.491142 4 6 0 -0.633081 -1.285029 -0.917353 5 1 0 2.118494 2.357367 0.047814 6 1 0 -0.732079 1.625104 -1.657031 7 6 0 2.019718 1.275708 -0.037180 8 6 0 1.767039 -1.505472 -0.229815 9 1 0 -0.694147 -2.367487 -0.697898 10 6 0 2.994791 -0.934896 0.111123 11 6 0 3.124891 0.455635 0.201400 12 1 0 1.675662 -2.587522 -0.301304 13 1 0 3.854532 -1.574690 0.306281 14 1 0 4.084591 0.897475 0.463250 15 8 0 -1.503515 1.050844 0.194087 16 16 0 -2.095610 -0.484957 -0.128920 17 1 0 -0.309086 2.602197 -0.201328 18 1 0 -0.740340 -1.214113 -2.021951 19 8 0 -3.067307 -0.419253 -1.223357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502774 0.000000 3 C 2.507907 1.408857 0.000000 4 C 2.883372 2.506666 1.482368 0.000000 5 H 2.739923 2.161394 3.421103 4.665808 0.000000 6 H 1.106957 2.181819 2.937835 3.004296 3.401246 7 C 2.526813 1.400235 2.433753 3.790702 1.089480 8 C 3.797622 2.428833 1.405137 2.506368 3.888718 9 H 3.950654 3.430447 2.164456 1.106167 5.548989 10 C 4.300494 2.798672 2.428863 3.787059 3.407478 11 C 3.807446 2.424370 2.808482 4.289974 2.157083 12 H 4.670627 3.417483 2.165243 2.721451 4.976938 13 H 5.389669 3.887971 3.414841 4.660457 4.306008 14 H 4.682775 3.410587 3.896956 5.378273 2.483830 15 O 1.432772 2.386029 2.854780 2.729333 3.853226 16 S 2.689817 3.130684 2.781567 1.844108 5.086129 17 H 1.108161 2.193024 3.440224 3.965878 2.452582 18 H 3.146936 2.952769 2.137099 1.112056 5.021188 19 O 3.366798 4.102655 3.802941 2.601666 6.018142 6 7 8 9 10 6 H 0.000000 7 C 3.212224 0.000000 8 C 4.252416 2.799271 0.000000 9 H 4.106355 4.590695 2.649454 0.000000 10 C 4.854846 2.420648 1.396127 4.039195 0.000000 11 C 4.438202 1.396728 2.423974 4.833612 1.399519 12 H 5.037998 3.887504 1.088252 2.412819 2.154384 13 H 5.927080 3.407239 2.156344 4.725186 1.089301 14 H 5.312753 2.158053 3.409625 5.902930 2.160843 15 O 2.086031 3.537969 4.172646 3.624321 4.917805 16 S 2.940526 4.477084 3.996459 2.414902 5.115882 17 H 1.803525 2.685115 4.602613 5.009252 4.850181 18 H 2.862584 4.213839 3.095737 1.756565 4.310356 19 O 3.133808 5.491606 5.053504 3.115062 6.228625 11 12 13 14 15 11 C 0.000000 12 H 3.407900 0.000000 13 H 2.159999 2.478400 0.000000 14 H 1.088491 4.304961 2.487803 0.000000 15 O 4.666527 4.856983 5.967804 5.596687 0.000000 16 S 5.314833 4.321225 6.064743 6.360555 1.677377 17 H 4.069658 5.557193 5.919439 4.759426 1.997426 18 H 4.761444 3.268629 5.163674 5.823657 3.259339 19 O 6.413944 5.295973 7.182387 7.465123 2.572116 16 17 18 19 16 S 0.000000 17 H 3.567552 0.000000 18 H 2.439670 4.250278 0.000000 19 O 1.465027 4.216810 2.585408 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 0.425461 1.612958 0.388148 2 6 0 -0.782279 0.732439 0.232005 3 6 0 -0.604128 -0.663976 0.175752 4 6 0 0.740045 -1.253199 0.384151 5 1 0 -2.197328 2.363200 0.132621 6 1 0 0.854194 1.569032 1.407762 7 6 0 -2.062120 1.282912 0.091849 8 6 0 -1.718859 -1.492178 -0.038418 9 1 0 0.801405 -2.304942 0.046994 10 6 0 -2.992449 -0.936138 -0.172424 11 6 0 -3.167087 0.450598 -0.100893 12 1 0 -1.592601 -2.571766 -0.091707 13 1 0 -3.853129 -1.584477 -0.331998 14 1 0 -4.161957 0.880630 -0.201484 15 8 0 1.412611 1.213701 -0.570479 16 16 0 2.077260 -0.323783 -0.481168 17 1 0 0.235748 2.671711 0.121555 18 1 0 0.976941 -1.290241 1.470050 19 8 0 3.171023 -0.332840 0.493463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4272225 0.6892004 0.5681458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611383760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000562 -0.000892 -0.001198 Ang= 0.18 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) = -0.789441794509E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000543981 -0.000101477 -0.000103632 2 6 -0.000250529 0.000232386 0.000127759 3 6 0.000699532 -0.000103955 -0.000335864 4 6 -0.000924091 -0.000696983 0.000908987 5 1 0.000019228 -0.000035046 0.000038475 6 1 -0.000017142 0.000070492 0.000013785 7 6 0.000292429 -0.000121006 -0.000106803 8 6 0.000126336 0.000245228 0.000011994 9 1 0.000212866 0.000231338 -0.000064516 10 6 -0.000234079 0.000067139 0.000008599 11 6 -0.000261253 0.000025148 0.000017697 12 1 -0.000032872 -0.000001697 -0.000013144 13 1 -0.000022391 0.000024844 -0.000006214 14 1 -0.000038264 -0.000019011 -0.000020319 15 8 -0.000213561 0.000811495 0.000375276 16 16 0.000196755 -0.000881536 -0.001082145 17 1 0.000027847 0.000148068 0.000116072 18 1 -0.000066812 0.000028701 -0.000164473 19 8 -0.000057979 0.000075873 0.000278465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082145 RMS 0.000341527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914739 RMS 0.000162924 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 32 34 35 DE= -9.75D-06 DEPred=-3.82D-05 R= 2.55D-01 Trust test= 2.55D-01 RLast= 3.09D-01 DXMaxT set to 4.40D-01 ITU= 0 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00120 0.00575 0.01026 0.01346 0.02005 Eigenvalues --- 0.02029 0.02097 0.02130 0.02153 0.02242 Eigenvalues --- 0.02647 0.04063 0.05071 0.06004 0.06698 Eigenvalues --- 0.07623 0.10965 0.11638 0.11915 0.12322 Eigenvalues --- 0.14762 0.15733 0.16002 0.16013 0.16047 Eigenvalues --- 0.19830 0.21939 0.22214 0.22515 0.23545 Eigenvalues --- 0.24112 0.25869 0.30200 0.31255 0.32613 Eigenvalues --- 0.34103 0.34730 0.34842 0.34938 0.35071 Eigenvalues --- 0.35966 0.37065 0.40222 0.42457 0.43292 Eigenvalues --- 0.44662 0.45379 0.47606 0.51905 0.57739 Eigenvalues --- 0.62317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 RFO step: Lambda=-7.39069327D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54021 0.45979 Iteration 1 RMS(Cart)= 0.02220266 RMS(Int)= 0.00027381 Iteration 2 RMS(Cart)= 0.00036341 RMS(Int)= 0.00003785 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83983 -0.00011 0.00017 -0.00122 -0.00107 2.83876 R2 2.09185 -0.00001 0.00025 0.00030 0.00055 2.09239 R3 2.70755 0.00032 -0.00064 -0.00032 -0.00097 2.70658 R4 2.09412 0.00018 0.00068 -0.00073 -0.00005 2.09407 R5 2.66235 0.00032 0.00047 -0.00042 0.00004 2.66239 R6 2.64606 0.00001 0.00048 0.00036 0.00084 2.64690 R7 2.80127 0.00050 0.00120 0.00065 0.00185 2.80312 R8 2.65532 -0.00023 0.00096 -0.00039 0.00057 2.65589 R9 2.09035 -0.00025 0.00104 -0.00152 -0.00047 2.08988 R10 3.48486 -0.00041 0.00044 -0.00356 -0.00309 3.48177 R11 2.10148 0.00017 -0.00038 0.00141 0.00104 2.10252 R12 2.05882 -0.00003 -0.00001 0.00004 0.00004 2.05886 R13 2.63943 -0.00033 -0.00094 0.00020 -0.00075 2.63868 R14 2.63830 -0.00026 -0.00066 0.00000 -0.00066 2.63763 R15 2.05650 0.00001 -0.00010 0.00026 0.00016 2.05666 R16 2.64471 -0.00017 -0.00016 -0.00026 -0.00043 2.64427 R17 2.05848 -0.00003 -0.00020 0.00022 0.00002 2.05850 R18 2.05695 -0.00005 -0.00011 0.00004 -0.00007 2.05688 R19 3.16978 0.00091 -0.00080 0.00275 0.00197 3.17175 R20 2.76850 -0.00017 -0.00025 0.00066 0.00040 2.76890 A1 1.96462 0.00001 -0.00138 0.00088 -0.00048 1.96414 A2 1.89750 -0.00005 0.00208 0.00330 0.00541 1.90291 A3 1.97928 0.00004 -0.00094 -0.00054 -0.00150 1.97778 A4 1.91599 -0.00002 0.00063 -0.00282 -0.00220 1.91379 A5 1.90266 -0.00001 0.00001 -0.00037 -0.00036 1.90230 A6 1.79592 0.00003 -0.00022 -0.00069 -0.00093 1.79499 A7 2.07519 0.00017 0.00317 0.00307 0.00627 2.08146 A8 2.11137 -0.00008 -0.00307 -0.00242 -0.00553 2.10584 A9 2.09583 -0.00010 -0.00007 -0.00054 -0.00061 2.09521 A10 2.09789 0.00008 0.00546 0.00147 0.00698 2.10488 A11 2.08286 -0.00006 -0.00109 0.00013 -0.00097 2.08188 A12 2.10193 -0.00001 -0.00446 -0.00138 -0.00589 2.09604 A13 1.96642 -0.00004 -0.00346 -0.00017 -0.00369 1.96273 A14 1.97276 -0.00003 0.00668 0.00271 0.00954 1.98230 A15 1.92163 -0.00005 -0.00065 -0.00329 -0.00396 1.91767 A16 1.87125 0.00023 -0.00426 0.00423 -0.00011 1.87114 A17 1.82776 0.00001 0.00127 0.00019 0.00147 1.82923 A18 1.89707 -0.00011 0.00002 -0.00389 -0.00387 1.89320 A19 2.09382 0.00004 -0.00010 -0.00058 -0.00069 2.09313 A20 2.09744 -0.00001 0.00063 0.00045 0.00108 2.09853 A21 2.09193 -0.00003 -0.00053 0.00014 -0.00040 2.09153 A22 2.09853 0.00003 0.00082 0.00045 0.00128 2.09981 A23 2.09456 -0.00005 -0.00011 -0.00094 -0.00106 2.09350 A24 2.09006 0.00002 -0.00071 0.00050 -0.00022 2.08984 A25 2.09851 0.00007 -0.00005 -0.00030 -0.00034 2.09817 A26 2.09184 -0.00003 -0.00022 0.00074 0.00052 2.09236 A27 2.09283 -0.00004 0.00027 -0.00045 -0.00018 2.09265 A28 2.09300 0.00006 -0.00020 -0.00022 -0.00043 2.09258 A29 2.09485 -0.00003 -0.00020 0.00074 0.00054 2.09539 A30 2.09531 -0.00003 0.00041 -0.00052 -0.00011 2.09520 A31 2.08610 -0.00016 -0.00133 0.00087 -0.00030 2.08580 A32 1.77176 0.00020 0.00198 0.00296 0.00517 1.77693 A33 1.79886 0.00031 0.00037 0.00274 0.00306 1.80191 A34 1.91444 0.00002 -0.00083 -0.00064 -0.00152 1.91292 D1 -1.27330 -0.00002 -0.01497 -0.00244 -0.01741 -1.29072 D2 1.91117 -0.00002 -0.01568 -0.00523 -0.02091 1.89026 D3 0.85337 -0.00008 -0.01362 -0.00312 -0.01672 0.83665 D4 -2.24534 -0.00007 -0.01433 -0.00591 -0.02022 -2.26556 D5 2.83949 -0.00005 -0.01313 -0.00222 -0.01534 2.82415 D6 -0.25922 -0.00004 -0.01384 -0.00501 -0.01884 -0.27805 D7 -1.10352 0.00014 -0.00655 0.01002 0.00342 -1.10010 D8 1.05251 0.00010 -0.00649 0.01146 0.00495 1.05746 D9 3.07617 0.00010 -0.00632 0.00947 0.00313 3.07930 D10 0.09027 -0.00007 0.00005 -0.00709 -0.00707 0.08320 D11 -3.08534 0.00002 -0.00276 -0.00006 -0.00284 -3.08818 D12 -3.09382 -0.00008 0.00068 -0.00438 -0.00372 -3.09753 D13 0.01376 0.00002 -0.00213 0.00265 0.00052 0.01427 D14 -0.04014 0.00001 0.00206 0.00125 0.00330 -0.03685 D15 3.10093 -0.00003 0.00110 0.00169 0.00277 3.10370 D16 -3.13835 0.00001 0.00127 -0.00166 -0.00040 -3.13874 D17 0.00272 -0.00004 0.00031 -0.00122 -0.00092 0.00180 D18 -2.86745 -0.00002 0.03180 0.00449 0.03626 -2.83119 D19 -0.74271 0.00023 0.02854 0.01200 0.04052 -0.70219 D20 1.38251 0.00003 0.03277 0.00648 0.03924 1.42175 D21 0.30854 -0.00011 0.03456 -0.00265 0.03189 0.34043 D22 2.43328 0.00014 0.03130 0.00487 0.03615 2.46943 D23 -1.72469 -0.00006 0.03553 -0.00065 0.03487 -1.68982 D24 -0.01783 0.00001 0.00258 -0.00271 -0.00012 -0.01795 D25 3.13310 -0.00002 0.00270 -0.00342 -0.00070 3.13240 D26 3.08967 0.00011 0.00000 0.00440 0.00435 3.09402 D27 -0.04259 0.00007 0.00012 0.00369 0.00377 -0.03882 D28 0.45703 -0.00030 -0.03953 -0.00593 -0.04549 0.41154 D29 2.43962 -0.00011 -0.03962 -0.00472 -0.04434 2.39528 D30 2.63446 -0.00021 -0.04262 -0.00122 -0.04384 2.59062 D31 -1.66613 -0.00001 -0.04272 -0.00001 -0.04269 -1.70882 D32 -1.68195 -0.00014 -0.04325 -0.00075 -0.04403 -1.72598 D33 0.30065 0.00006 -0.04335 0.00046 -0.04289 0.25776 D34 -0.01526 0.00003 0.00109 -0.00019 0.00090 -0.01436 D35 3.13294 0.00002 0.00049 -0.00008 0.00041 3.13334 D36 3.12581 -0.00002 0.00013 0.00025 0.00038 3.12619 D37 -0.00918 -0.00003 -0.00047 0.00036 -0.00012 -0.00930 D38 0.00543 -0.00002 -0.00120 0.00131 0.00011 0.00554 D39 -3.13486 -0.00002 -0.00057 0.00088 0.00031 -3.13455 D40 3.13771 0.00002 -0.00132 0.00202 0.00068 3.13839 D41 -0.00258 0.00002 -0.00069 0.00158 0.00089 -0.00169 D42 0.01121 0.00000 -0.00064 0.00014 -0.00050 0.01071 D43 -3.13699 0.00001 -0.00004 0.00004 0.00000 -3.13699 D44 -3.13169 0.00000 -0.00127 0.00057 -0.00070 -3.13239 D45 0.00330 0.00001 -0.00067 0.00047 -0.00020 0.00310 D46 0.43984 0.00008 0.03005 -0.00407 0.02598 0.46582 D47 -1.45453 -0.00036 0.02904 -0.00823 0.02078 -1.43375 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.107763 0.001800 NO RMS Displacement 0.022193 0.001200 NO Predicted change in Energy=-2.601412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427773 1.577701 -0.580073 2 6 0 0.781723 0.710030 -0.377835 3 6 0 0.651831 -0.688612 -0.486768 4 6 0 -0.636060 -1.297421 -0.900295 5 1 0 2.114968 2.356937 0.048501 6 1 0 -0.725981 1.648759 -1.644035 7 6 0 2.017364 1.275256 -0.037810 8 6 0 1.768003 -1.504422 -0.234045 9 1 0 -0.696211 -2.372054 -0.646137 10 6 0 2.996903 -0.933127 0.100043 11 6 0 3.125291 0.457193 0.192424 12 1 0 1.677635 -2.586567 -0.306664 13 1 0 3.859109 -1.571755 0.288071 14 1 0 4.085972 0.899937 0.448950 15 8 0 -1.514238 1.051312 0.190562 16 16 0 -2.110285 -0.478442 -0.158248 17 1 0 -0.307615 2.600185 -0.170128 18 1 0 -0.733054 -1.261371 -2.008077 19 8 0 -3.048891 -0.396202 -1.280383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502210 0.000000 3 C 2.512057 1.408879 0.000000 4 C 2.900388 2.512555 1.483346 0.000000 5 H 2.732736 2.161390 3.420914 4.671477 0.000000 6 H 1.107245 2.181203 2.949735 3.039936 3.381890 7 C 2.522740 1.400681 2.433726 3.795156 1.089499 8 C 3.800086 2.428420 1.405437 2.503249 3.887198 9 H 3.959418 3.428632 2.162543 1.105916 5.545142 10 C 4.300608 2.799171 2.429712 3.785738 3.406610 11 C 3.804807 2.425167 2.809302 4.291908 2.156500 12 H 4.674252 3.416911 2.164935 2.714310 4.975503 13 H 5.389816 3.888481 3.415692 4.657684 4.305118 14 H 4.678904 3.411407 3.897740 5.380189 2.483559 15 O 1.432260 2.389767 2.859715 2.734541 3.859530 16 S 2.690076 3.134389 2.789513 1.842472 5.092630 17 H 1.108136 2.191457 3.440492 3.978988 2.444561 18 H 3.192604 2.972988 2.135495 1.112605 5.043103 19 O 3.355143 4.088025 3.796139 2.603539 6.000928 6 7 8 9 10 6 H 0.000000 7 C 3.200844 0.000000 8 C 4.260349 2.797731 0.000000 9 H 4.142901 4.586548 2.644797 0.000000 10 C 4.854669 2.419806 1.395776 4.033161 0.000000 11 C 4.429978 1.396330 2.423230 4.828220 1.399289 12 H 5.050141 3.886049 1.088337 2.407572 2.154006 13 H 5.926871 3.406420 2.156355 4.718492 1.089311 14 H 5.300586 2.157994 3.408872 5.896983 2.160540 15 O 2.084236 3.546057 4.181528 3.617827 4.929158 16 S 2.940893 4.486363 4.012418 2.413174 5.133890 17 H 1.803508 2.679267 4.600008 5.010065 4.845320 18 H 2.932820 4.228620 3.075963 1.757799 4.297033 19 O 3.116091 5.477654 5.052271 3.137095 6.224588 11 12 13 14 15 11 C 0.000000 12 H 3.407238 0.000000 13 H 2.159691 2.478383 0.000000 14 H 1.088455 4.304271 2.487290 0.000000 15 O 4.677416 4.865127 5.980205 5.608211 0.000000 16 S 5.330070 4.337575 6.085081 6.376694 1.678419 17 H 4.063091 5.555381 5.914103 4.751600 1.996257 18 H 4.762614 3.234559 5.143598 5.825053 3.285235 19 O 6.404528 5.299611 7.180699 7.454987 2.571796 16 17 18 19 16 S 0.000000 17 H 3.567591 0.000000 18 H 2.435491 4.297751 0.000000 19 O 1.465241 4.210177 2.577045 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 0.425875 1.615196 0.370359 2 6 0 -0.779535 0.731045 0.222381 3 6 0 -0.605755 -0.665781 0.162240 4 6 0 0.736760 -1.268403 0.348828 5 1 0 -2.191967 2.365085 0.141414 6 1 0 0.851747 1.584638 1.391971 7 6 0 -2.060142 1.284491 0.097283 8 6 0 -1.725993 -1.489761 -0.041173 9 1 0 0.789149 -2.307551 -0.025974 10 6 0 -2.999315 -0.930667 -0.160565 11 6 0 -3.169369 0.456202 -0.085178 12 1 0 -1.603031 -2.569636 -0.097992 13 1 0 -3.863583 -1.576310 -0.311516 14 1 0 -4.164114 0.888944 -0.174349 15 8 0 1.420211 1.211739 -0.578266 16 16 0 2.089071 -0.323988 -0.472170 17 1 0 0.232968 2.670162 0.091436 18 1 0 0.969224 -1.345524 1.434140 19 8 0 3.157204 -0.326731 0.530834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252950 0.6882395 0.5669568 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0724056808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000552 0.000473 0.000599 Ang= -0.11 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) = -0.789651217638E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012661 -0.000229850 -0.000536056 2 6 -0.000118372 -0.000274772 0.000090774 3 6 0.000135129 0.000199460 0.000278805 4 6 -0.000438488 0.000251493 0.000048303 5 1 0.000033772 -0.000006039 0.000034873 6 1 0.000080244 0.000045276 -0.000023113 7 6 0.000201869 -0.000078976 -0.000087409 8 6 0.000077354 0.000084590 -0.000014886 9 1 0.000063930 0.000061602 -0.000001870 10 6 -0.000101938 -0.000138363 -0.000032154 11 6 -0.000099784 0.000168643 0.000009821 12 1 0.000021846 -0.000014468 -0.000015194 13 1 -0.000043118 -0.000014712 0.000005514 14 1 -0.000026254 0.000024926 -0.000002269 15 8 -0.000101988 0.000004045 0.000360471 16 16 0.000012681 -0.000279866 -0.000255647 17 1 0.000019554 0.000288133 0.000128277 18 1 0.000013496 -0.000083491 -0.000195336 19 8 0.000257407 -0.000007630 0.000207095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536056 RMS 0.000163889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323919 RMS 0.000085631 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 32 34 35 36 DE= -2.09D-05 DEPred=-2.60D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 7.3952D-01 4.5785D-01 Trust test= 8.05D-01 RLast= 1.53D-01 DXMaxT set to 4.58D-01 ITU= 1 0 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00627 0.01054 0.01348 0.01992 Eigenvalues --- 0.02043 0.02123 0.02146 0.02168 0.02308 Eigenvalues --- 0.02632 0.04087 0.04954 0.06002 0.07193 Eigenvalues --- 0.07724 0.11027 0.11662 0.11807 0.12362 Eigenvalues --- 0.14702 0.15747 0.15997 0.16002 0.16046 Eigenvalues --- 0.19903 0.21935 0.22195 0.22485 0.23341 Eigenvalues --- 0.24102 0.25679 0.30097 0.30939 0.32583 Eigenvalues --- 0.34361 0.34731 0.34841 0.34946 0.35070 Eigenvalues --- 0.35971 0.37095 0.39782 0.42175 0.43248 Eigenvalues --- 0.44375 0.45345 0.47080 0.50729 0.57651 Eigenvalues --- 0.63048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 RFO step: Lambda=-1.38425643D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82613 0.13195 0.04192 Iteration 1 RMS(Cart)= 0.00248258 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83876 0.00004 0.00020 -0.00001 0.00019 2.83895 R2 2.09239 0.00000 -0.00007 0.00011 0.00004 2.09243 R3 2.70658 0.00028 0.00011 0.00035 0.00046 2.70703 R4 2.09407 0.00032 0.00007 0.00066 0.00073 2.09480 R5 2.66239 -0.00022 0.00004 -0.00041 -0.00036 2.66203 R6 2.64690 0.00009 -0.00010 0.00013 0.00002 2.64693 R7 2.80312 0.00009 -0.00021 0.00047 0.00026 2.80338 R8 2.65589 -0.00004 -0.00001 -0.00012 -0.00013 2.65576 R9 2.08988 -0.00006 0.00018 -0.00032 -0.00014 2.08974 R10 3.48177 -0.00032 0.00058 -0.00125 -0.00067 3.48110 R11 2.10252 0.00019 -0.00021 0.00062 0.00040 2.10292 R12 2.05886 0.00000 -0.00001 -0.00001 -0.00002 2.05884 R13 2.63868 -0.00017 0.00004 -0.00028 -0.00024 2.63844 R14 2.63763 -0.00016 0.00006 -0.00024 -0.00019 2.63744 R15 2.05666 0.00001 -0.00004 0.00005 0.00002 2.05668 R16 2.64427 0.00008 0.00006 0.00007 0.00013 2.64440 R17 2.05850 -0.00002 -0.00002 -0.00006 -0.00008 2.05842 R18 2.05688 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R19 3.17175 0.00009 -0.00042 0.00125 0.00083 3.17258 R20 2.76890 -0.00032 -0.00009 -0.00027 -0.00037 2.76854 A1 1.96414 0.00000 -0.00004 0.00008 0.00004 1.96418 A2 1.90291 -0.00011 -0.00075 -0.00077 -0.00151 1.90139 A3 1.97778 0.00001 0.00018 0.00007 0.00024 1.97803 A4 1.91379 0.00014 0.00044 0.00087 0.00131 1.91510 A5 1.90230 -0.00002 0.00006 -0.00014 -0.00008 1.90222 A6 1.79499 -0.00001 0.00014 -0.00009 0.00005 1.79504 A7 2.08146 0.00001 -0.00080 -0.00014 -0.00092 2.08054 A8 2.10584 0.00002 0.00068 0.00028 0.00094 2.10678 A9 2.09521 -0.00003 0.00010 -0.00010 0.00000 2.09521 A10 2.10488 0.00001 -0.00072 -0.00005 -0.00073 2.10415 A11 2.08188 0.00004 0.00007 0.00016 0.00022 2.08211 A12 2.09604 -0.00005 0.00062 -0.00010 0.00049 2.09653 A13 1.96273 -0.00007 0.00033 -0.00094 -0.00063 1.96210 A14 1.98230 -0.00001 -0.00105 -0.00002 -0.00102 1.98128 A15 1.91767 0.00002 0.00063 0.00014 0.00075 1.91843 A16 1.87114 -0.00002 -0.00037 0.00078 0.00038 1.87152 A17 1.82923 -0.00002 -0.00014 -0.00033 -0.00046 1.82876 A18 1.89320 0.00011 0.00067 0.00040 0.00107 1.89426 A19 2.09313 0.00004 0.00011 0.00022 0.00033 2.09345 A20 2.09853 0.00001 -0.00013 0.00002 -0.00011 2.09842 A21 2.09153 -0.00005 0.00002 -0.00023 -0.00022 2.09131 A22 2.09981 0.00001 -0.00015 -0.00003 -0.00017 2.09965 A23 2.09350 0.00001 0.00017 0.00010 0.00027 2.09377 A24 2.08984 -0.00003 -0.00003 -0.00007 -0.00010 2.08974 A25 2.09817 -0.00002 0.00006 -0.00004 0.00002 2.09819 A26 2.09236 -0.00003 -0.00011 -0.00013 -0.00024 2.09212 A27 2.09265 0.00005 0.00006 0.00017 0.00022 2.09288 A28 2.09258 -0.00002 0.00006 0.00001 0.00006 2.09264 A29 2.09539 -0.00003 -0.00011 -0.00015 -0.00026 2.09513 A30 2.09520 0.00004 0.00006 0.00015 0.00020 2.09540 A31 2.08580 -0.00012 -0.00007 -0.00133 -0.00137 2.08443 A32 1.77693 0.00004 -0.00072 0.00027 -0.00040 1.77654 A33 1.80191 -0.00008 -0.00050 0.00025 -0.00026 1.80165 A34 1.91292 -0.00001 0.00019 -0.00121 -0.00103 1.91189 D1 -1.29072 -0.00001 0.00166 0.00160 0.00327 -1.28745 D2 1.89026 -0.00005 0.00221 0.00067 0.00288 1.89314 D3 0.83665 0.00009 0.00167 0.00222 0.00389 0.84054 D4 -2.26556 0.00005 0.00221 0.00129 0.00350 -2.26206 D5 2.82415 0.00000 0.00147 0.00167 0.00314 2.82730 D6 -0.27805 -0.00004 0.00201 0.00074 0.00275 -0.27530 D7 -1.10010 -0.00004 -0.00119 -0.00201 -0.00321 -1.10331 D8 1.05746 -0.00003 -0.00145 -0.00185 -0.00330 1.05416 D9 3.07930 0.00001 -0.00112 -0.00169 -0.00281 3.07648 D10 0.08320 -0.00001 0.00123 -0.00121 0.00002 0.08322 D11 -3.08818 -0.00005 0.00024 -0.00080 -0.00056 -3.08874 D12 -3.09753 0.00003 0.00071 -0.00028 0.00044 -3.09710 D13 0.01427 -0.00001 -0.00028 0.00014 -0.00015 0.01413 D14 -0.03685 0.00004 -0.00039 0.00120 0.00082 -0.03602 D15 3.10370 0.00002 -0.00038 -0.00018 -0.00056 3.10314 D16 -3.13874 0.00000 0.00018 0.00026 0.00045 -3.13830 D17 0.00180 -0.00002 0.00019 -0.00112 -0.00094 0.00086 D18 -2.83119 -0.00006 -0.00341 0.00008 -0.00334 -2.83452 D19 -0.70219 -0.00014 -0.00444 0.00037 -0.00409 -0.70627 D20 1.42175 0.00000 -0.00384 0.00097 -0.00286 1.41889 D21 0.34043 -0.00002 -0.00239 -0.00034 -0.00274 0.33769 D22 2.46943 -0.00010 -0.00343 -0.00005 -0.00349 2.46594 D23 -1.68982 0.00004 -0.00282 0.00055 -0.00227 -1.69209 D24 -0.01795 0.00003 0.00026 0.00078 0.00104 -0.01690 D25 3.13240 0.00002 0.00037 0.00069 0.00106 3.13346 D26 3.09402 -0.00001 -0.00076 0.00120 0.00044 3.09446 D27 -0.03882 -0.00002 -0.00064 0.00110 0.00046 -0.03836 D28 0.41154 0.00007 0.00431 -0.00056 0.00375 0.41528 D29 2.39528 0.00004 0.00410 -0.00169 0.00242 2.39770 D30 2.59062 -0.00003 0.00374 -0.00120 0.00253 2.59315 D31 -1.70882 -0.00006 0.00353 -0.00233 0.00120 -1.70762 D32 -1.72598 -0.00002 0.00371 -0.00101 0.00269 -1.72329 D33 0.25776 -0.00005 0.00350 -0.00214 0.00136 0.25912 D34 -0.01436 0.00003 -0.00006 0.00119 0.00113 -0.01322 D35 3.13334 0.00002 -0.00003 0.00086 0.00084 3.13418 D36 3.12619 0.00001 -0.00005 -0.00020 -0.00025 3.12594 D37 -0.00930 -0.00001 -0.00002 -0.00052 -0.00054 -0.00984 D38 0.00554 -0.00003 -0.00013 -0.00073 -0.00086 0.00468 D39 -3.13455 -0.00002 -0.00011 -0.00057 -0.00068 -3.13523 D40 3.13839 -0.00002 -0.00024 -0.00063 -0.00087 3.13752 D41 -0.00169 -0.00001 -0.00022 -0.00048 -0.00069 -0.00239 D42 0.01071 -0.00001 0.00003 -0.00026 -0.00023 0.01048 D43 -3.13699 0.00001 0.00000 0.00006 0.00006 -3.13693 D44 -3.13239 -0.00001 0.00001 -0.00042 -0.00041 -3.13280 D45 0.00310 0.00000 -0.00003 -0.00010 -0.00012 0.00297 D46 0.46582 -0.00001 -0.00178 0.00130 -0.00048 0.46534 D47 -1.43375 0.00007 -0.00096 0.00131 0.00034 -1.43341 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.011104 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-1.884000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428060 1.576788 -0.581971 2 6 0 0.782050 0.710108 -0.378414 3 6 0 0.652146 -0.688343 -0.487284 4 6 0 -0.636011 -1.296156 -0.901940 5 1 0 2.115467 2.356904 0.048836 6 1 0 -0.727423 1.644647 -1.645841 7 6 0 2.017597 1.275295 -0.037927 8 6 0 1.767992 -1.504401 -0.234297 9 1 0 -0.695221 -2.371453 -0.650705 10 6 0 2.996464 -0.933296 0.101268 11 6 0 3.124926 0.457073 0.193857 12 1 0 1.677897 -2.586517 -0.307829 13 1 0 3.858232 -1.572207 0.290102 14 1 0 4.085257 0.899878 0.451487 15 8 0 -1.512206 1.051050 0.192810 16 16 0 -2.108468 -0.479363 -0.154864 17 1 0 -0.308123 2.600892 -0.174979 18 1 0 -0.734184 -1.257618 -2.009749 19 8 0 -3.049639 -0.395941 -1.274507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502310 0.000000 3 C 2.511301 1.408686 0.000000 4 C 2.898177 2.511986 1.483484 0.000000 5 H 2.734233 2.161592 3.420857 4.671130 0.000000 6 H 1.107267 2.181339 2.947594 3.034809 3.385449 7 C 2.523514 1.400694 2.433568 3.794801 1.089489 8 C 3.799638 2.428354 1.405370 2.503666 3.887233 9 H 3.957866 3.428191 2.162166 1.105842 5.544969 10 C 4.300547 2.799018 2.429449 3.785891 3.406511 11 C 3.805178 2.424992 2.809016 4.291763 2.156246 12 H 4.673683 3.416908 2.165047 2.715174 4.975549 13 H 5.389711 3.888287 3.415338 4.657831 4.305039 14 H 4.679345 3.411147 3.897434 5.380028 2.482967 15 O 1.432501 2.388755 2.858747 2.734149 3.858237 16 S 2.689600 3.133674 2.788398 1.842119 5.091908 17 H 1.108520 2.192014 3.440744 3.977809 2.446101 18 H 3.188435 2.971896 2.136325 1.112818 5.042128 19 O 3.353199 4.087563 3.795844 2.602843 6.000643 6 7 8 9 10 6 H 0.000000 7 C 3.202646 0.000000 8 C 4.258645 2.797780 0.000000 9 H 4.137679 4.586245 2.644352 0.000000 10 C 4.854432 2.419799 1.395675 4.032655 0.000000 11 C 4.431186 1.396205 2.423214 4.827770 1.399357 12 H 5.047631 3.886107 1.088347 2.407386 2.153862 13 H 5.926572 3.406436 2.156083 4.717823 1.089270 14 H 5.302391 2.157703 3.408896 5.896559 2.160705 15 O 2.085397 3.544437 4.180006 3.618356 4.926877 16 S 2.939679 4.485188 4.010481 2.413116 5.131470 17 H 1.803788 2.680479 4.600783 5.010027 4.846348 18 H 2.924999 4.228005 3.077989 1.757596 4.298757 19 O 3.113612 5.477138 5.051761 3.136089 6.223895 11 12 13 14 15 11 C 0.000000 12 H 3.407201 0.000000 13 H 2.159856 2.477944 0.000000 14 H 1.088432 4.304287 2.487728 0.000000 15 O 4.675019 4.864081 5.977671 5.605475 0.000000 16 S 5.327938 4.335903 6.082254 6.374338 1.678859 17 H 4.064213 5.556180 5.915199 4.752651 1.996771 18 H 4.763273 3.237381 5.145733 5.825760 3.284286 19 O 6.403825 5.299309 7.179853 7.454190 2.571090 16 17 18 19 16 S 0.000000 17 H 3.567859 0.000000 18 H 2.436172 4.293718 0.000000 19 O 1.465047 4.207836 2.577674 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 0.426743 1.614239 0.372892 2 6 0 -0.779377 0.731127 0.223478 3 6 0 -0.605543 -0.665516 0.163759 4 6 0 0.737278 -1.267180 0.352327 5 1 0 -2.192081 2.365098 0.140510 6 1 0 0.853348 1.580843 1.394133 7 6 0 -2.059898 1.284527 0.097162 8 6 0 -1.725375 -1.489780 -0.040272 9 1 0 0.789302 -2.307430 -0.019238 10 6 0 -2.998405 -0.930761 -0.161940 11 6 0 -3.168619 0.456194 -0.087205 12 1 0 -1.602525 -2.569744 -0.095800 13 1 0 -3.862249 -1.576643 -0.313992 14 1 0 -4.163121 0.889081 -0.178082 15 8 0 1.418700 1.211538 -0.578903 16 16 0 2.087626 -0.324675 -0.473290 17 1 0 0.234492 2.670434 0.096650 18 1 0 0.970355 -1.341487 1.437923 19 8 0 3.157505 -0.325595 0.527570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254963 0.6885304 0.5672694 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0987870503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000063 -0.000017 Ang= 0.01 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) = -0.789673638698E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090656 -0.000063486 -0.000260194 2 6 -0.000087658 -0.000067346 -0.000018039 3 6 0.000029455 0.000063491 0.000088388 4 6 -0.000229617 0.000122790 0.000063067 5 1 0.000001857 0.000007030 -0.000011058 6 1 0.000019977 0.000022541 0.000064566 7 6 0.000073587 -0.000009360 0.000029418 8 6 0.000050851 0.000013751 0.000004517 9 1 0.000015843 -0.000001253 -0.000006476 10 6 -0.000027929 -0.000090528 -0.000029330 11 6 -0.000014425 0.000091184 -0.000010493 12 1 -0.000005492 -0.000010275 -0.000002145 13 1 -0.000004751 -0.000000387 0.000014779 14 1 0.000004009 0.000000127 0.000002295 15 8 -0.000070680 0.000021626 0.000158970 16 16 0.000073431 -0.000144387 -0.000161179 17 1 0.000004107 0.000092011 0.000052925 18 1 0.000023598 -0.000024241 -0.000047354 19 8 0.000053180 -0.000023290 0.000067344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260194 RMS 0.000074468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179732 RMS 0.000034522 Search for a local minimum. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 32 34 35 36 37 DE= -2.24D-06 DEPred=-1.88D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.7001D-01 4.4249D-02 Trust test= 1.19D+00 RLast= 1.47D-02 DXMaxT set to 4.58D-01 ITU= 1 1 0 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00675 0.01040 0.01355 0.02005 Eigenvalues --- 0.02063 0.02128 0.02151 0.02221 0.02277 Eigenvalues --- 0.02643 0.04117 0.04913 0.06011 0.06983 Eigenvalues --- 0.07587 0.10762 0.11649 0.11726 0.12418 Eigenvalues --- 0.14575 0.15818 0.15999 0.16009 0.16045 Eigenvalues --- 0.19824 0.21901 0.22060 0.22434 0.22970 Eigenvalues --- 0.24064 0.25650 0.28949 0.30937 0.32723 Eigenvalues --- 0.34237 0.34752 0.34843 0.34930 0.35071 Eigenvalues --- 0.35991 0.36507 0.37733 0.41080 0.42772 Eigenvalues --- 0.43782 0.45322 0.47715 0.50384 0.58206 Eigenvalues --- 0.62753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 RFO step: Lambda=-2.30740957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29460 -0.26329 -0.01100 -0.02031 Iteration 1 RMS(Cart)= 0.00076632 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83895 -0.00001 0.00001 -0.00003 -0.00002 2.83894 R2 2.09243 -0.00007 0.00002 -0.00019 -0.00017 2.09226 R3 2.70703 0.00015 0.00013 0.00024 0.00037 2.70740 R4 2.09480 0.00010 0.00018 0.00019 0.00037 2.09517 R5 2.66203 -0.00005 -0.00013 -0.00007 -0.00020 2.66183 R6 2.64693 0.00006 0.00001 0.00015 0.00017 2.64709 R7 2.80338 0.00005 0.00008 0.00004 0.00012 2.80350 R8 2.65576 0.00002 -0.00006 0.00012 0.00006 2.65582 R9 2.08974 0.00000 -0.00010 0.00005 -0.00005 2.08969 R10 3.48110 -0.00018 -0.00031 -0.00037 -0.00069 3.48041 R11 2.10292 0.00004 0.00017 0.00007 0.00024 2.10316 R12 2.05884 0.00001 0.00000 0.00002 0.00002 2.05885 R13 2.63844 -0.00003 -0.00005 -0.00003 -0.00008 2.63836 R14 2.63744 -0.00004 -0.00005 -0.00006 -0.00011 2.63734 R15 2.05668 0.00001 0.00001 0.00001 0.00002 2.05670 R16 2.64440 0.00007 0.00003 0.00017 0.00020 2.64461 R17 2.05842 0.00000 -0.00001 0.00000 -0.00001 2.05841 R18 2.05684 0.00000 -0.00001 0.00003 0.00002 2.05685 R19 3.17258 0.00008 0.00034 0.00009 0.00043 3.17302 R20 2.76854 -0.00009 -0.00008 -0.00013 -0.00021 2.76833 A1 1.96418 0.00003 0.00006 0.00020 0.00026 1.96444 A2 1.90139 -0.00004 -0.00037 0.00010 -0.00027 1.90112 A3 1.97803 0.00000 0.00007 -0.00010 -0.00003 1.97800 A4 1.91510 0.00002 0.00029 -0.00003 0.00026 1.91536 A5 1.90222 -0.00001 -0.00003 -0.00002 -0.00005 1.90217 A6 1.79504 0.00000 -0.00001 -0.00020 -0.00020 1.79484 A7 2.08054 0.00001 -0.00022 0.00013 -0.00009 2.08046 A8 2.10678 0.00000 0.00024 -0.00008 0.00016 2.10694 A9 2.09521 -0.00001 -0.00002 -0.00006 -0.00008 2.09513 A10 2.10415 0.00000 -0.00024 0.00000 -0.00025 2.10390 A11 2.08211 0.00001 0.00008 0.00005 0.00013 2.08224 A12 2.09653 -0.00002 0.00016 -0.00006 0.00010 2.09663 A13 1.96210 -0.00002 -0.00015 -0.00009 -0.00023 1.96187 A14 1.98128 0.00002 -0.00030 -0.00005 -0.00036 1.98092 A15 1.91843 -0.00002 0.00013 -0.00011 0.00002 1.91845 A16 1.87152 -0.00001 0.00030 0.00003 0.00034 1.87186 A17 1.82876 -0.00001 -0.00015 -0.00014 -0.00029 1.82847 A18 1.89426 0.00004 0.00019 0.00037 0.00057 1.89483 A19 2.09345 0.00000 0.00008 -0.00008 0.00000 2.09346 A20 2.09842 0.00000 -0.00003 0.00003 0.00001 2.09842 A21 2.09131 0.00000 -0.00005 0.00005 -0.00001 2.09131 A22 2.09965 0.00001 -0.00005 0.00001 -0.00004 2.09961 A23 2.09377 -0.00001 0.00005 -0.00006 -0.00001 2.09376 A24 2.08974 0.00000 0.00000 0.00005 0.00005 2.08979 A25 2.09819 -0.00001 0.00000 -0.00003 -0.00003 2.09815 A26 2.09212 0.00000 -0.00005 0.00005 0.00001 2.09213 A27 2.09288 0.00000 0.00005 -0.00002 0.00003 2.09290 A28 2.09264 -0.00001 0.00001 -0.00001 0.00001 2.09264 A29 2.09513 0.00001 -0.00005 0.00005 0.00000 2.09513 A30 2.09540 0.00000 0.00004 -0.00004 -0.00001 2.09540 A31 2.08443 -0.00005 -0.00036 0.00008 -0.00028 2.08415 A32 1.77654 0.00002 -0.00004 0.00007 0.00001 1.77655 A33 1.80165 -0.00001 0.00000 0.00001 0.00002 1.80167 A34 1.91189 0.00002 -0.00031 0.00027 -0.00004 1.91185 D1 -1.28745 -0.00001 0.00108 -0.00108 0.00000 -1.28745 D2 1.89314 -0.00001 0.00088 -0.00082 0.00007 1.89320 D3 0.84054 0.00001 0.00122 -0.00091 0.00032 0.84086 D4 -2.26206 0.00000 0.00103 -0.00065 0.00038 -2.26168 D5 2.82730 -0.00002 0.00103 -0.00114 -0.00012 2.82718 D6 -0.27530 -0.00002 0.00083 -0.00088 -0.00005 -0.27535 D7 -1.10331 -0.00001 -0.00055 0.00048 -0.00007 -1.10338 D8 1.05416 0.00001 -0.00053 0.00078 0.00025 1.05441 D9 3.07648 0.00001 -0.00045 0.00065 0.00020 3.07668 D10 0.08322 0.00000 -0.00022 0.00092 0.00070 0.08392 D11 -3.08874 -0.00001 -0.00013 0.00036 0.00023 -3.08851 D12 -3.09710 0.00001 -0.00002 0.00066 0.00064 -3.09646 D13 0.01413 -0.00001 0.00007 0.00010 0.00017 0.01429 D14 -0.03602 0.00000 0.00025 -0.00064 -0.00038 -0.03641 D15 3.10314 0.00001 -0.00013 0.00000 -0.00013 3.10301 D16 -3.13830 0.00000 0.00006 -0.00038 -0.00032 -3.13861 D17 0.00086 0.00000 -0.00032 0.00026 -0.00006 0.00080 D18 -2.83452 -0.00003 -0.00125 -0.00051 -0.00176 -2.83628 D19 -0.70627 -0.00005 -0.00120 -0.00057 -0.00176 -0.70804 D20 1.41889 0.00001 -0.00106 -0.00021 -0.00127 1.41762 D21 0.33769 -0.00001 -0.00134 0.00006 -0.00128 0.33641 D22 2.46594 -0.00003 -0.00128 -0.00001 -0.00128 2.46465 D23 -1.69209 0.00002 -0.00115 0.00036 -0.00079 -1.69288 D24 -0.01690 0.00001 0.00019 -0.00028 -0.00009 -0.01700 D25 3.13346 0.00000 0.00017 -0.00030 -0.00013 3.13334 D26 3.09446 -0.00001 0.00027 -0.00084 -0.00057 3.09389 D27 -0.03836 -0.00001 0.00025 -0.00085 -0.00060 -0.03897 D28 0.41528 0.00000 0.00143 0.00010 0.00152 0.41681 D29 2.39770 0.00002 0.00107 0.00041 0.00148 2.39918 D30 2.59315 -0.00002 0.00126 -0.00003 0.00123 2.59438 D31 -1.70762 0.00000 0.00090 0.00029 0.00119 -1.70643 D32 -1.72329 -0.00002 0.00133 0.00000 0.00133 -1.72196 D33 0.25912 0.00001 0.00097 0.00032 0.00129 0.26042 D34 -0.01322 0.00000 0.00031 -0.00043 -0.00011 -0.01334 D35 3.13418 0.00000 0.00024 -0.00013 0.00011 3.13429 D36 3.12594 0.00001 -0.00007 0.00021 0.00014 3.12608 D37 -0.00984 0.00001 -0.00014 0.00051 0.00036 -0.00948 D38 0.00468 0.00000 -0.00020 0.00011 -0.00008 0.00460 D39 -3.13523 -0.00001 -0.00016 -0.00023 -0.00040 -3.13562 D40 3.13752 0.00000 -0.00018 0.00012 -0.00005 3.13747 D41 -0.00239 -0.00001 -0.00015 -0.00022 -0.00036 -0.00275 D42 0.01048 0.00000 -0.00006 0.00024 0.00019 0.01066 D43 -3.13693 0.00000 0.00002 -0.00005 -0.00004 -3.13697 D44 -3.13280 0.00001 -0.00009 0.00059 0.00050 -3.13231 D45 0.00297 0.00001 -0.00001 0.00029 0.00028 0.00325 D46 0.46534 0.00001 -0.00065 -0.00011 -0.00076 0.46458 D47 -1.43341 0.00000 -0.00053 -0.00024 -0.00077 -1.43418 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003845 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-2.832915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428099 1.576709 -0.582292 2 6 0 0.782065 0.710152 -0.378606 3 6 0 0.652138 -0.688211 -0.487216 4 6 0 -0.635996 -1.295723 -0.902617 5 1 0 2.115789 2.356946 0.048132 6 1 0 -0.727694 1.644509 -1.646006 7 6 0 2.017739 1.275307 -0.038167 8 6 0 1.767826 -1.504432 -0.233889 9 1 0 -0.694755 -2.371335 -0.652740 10 6 0 2.996290 -0.933448 0.101679 11 6 0 3.124934 0.457041 0.193838 12 1 0 1.677524 -2.586561 -0.307149 13 1 0 3.857849 -1.572446 0.291142 14 1 0 4.085284 0.899796 0.451515 15 8 0 -1.511988 1.050940 0.193190 16 16 0 -2.107856 -0.479952 -0.154148 17 1 0 -0.308207 2.601039 -0.175314 18 1 0 -0.734059 -1.256166 -2.010526 19 8 0 -3.050091 -0.396828 -1.272773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502300 0.000000 3 C 2.511139 1.408580 0.000000 4 C 2.897706 2.511776 1.483549 0.000000 5 H 2.734515 2.161679 3.420798 4.671000 0.000000 6 H 1.107177 2.181444 2.947595 3.034140 3.385715 7 C 2.523695 1.400782 2.433499 3.794704 1.089497 8 C 3.799593 2.428384 1.405401 2.503821 3.887268 9 H 3.957666 3.428077 2.162042 1.105817 5.545000 10 C 4.300598 2.799087 2.429400 3.785941 3.406588 11 C 3.805270 2.425035 2.808942 4.291735 2.156210 12 H 4.673561 3.416910 2.165081 2.715367 4.975597 13 H 5.389751 3.888350 3.415303 4.657926 4.305108 14 H 4.679487 3.411206 3.897368 5.380006 2.482924 15 O 1.432697 2.388674 2.858503 2.734042 3.858427 16 S 2.689748 3.133428 2.787808 1.841755 5.091963 17 H 1.108718 2.192139 3.440743 3.977584 2.446481 18 H 3.187263 2.971228 2.136490 1.112943 5.041258 19 O 3.353574 4.087830 3.795853 2.602477 6.001198 6 7 8 9 10 6 H 0.000000 7 C 3.202945 0.000000 8 C 4.258818 2.797805 0.000000 9 H 4.136988 4.586210 2.644100 0.000000 10 C 4.854721 2.419859 1.395618 4.032429 0.000000 11 C 4.431461 1.396161 2.423235 4.827673 1.399465 12 H 5.047729 3.886145 1.088359 2.406962 2.153849 13 H 5.926934 3.406486 2.156033 4.717557 1.089266 14 H 5.302730 2.157670 3.408915 5.896478 2.160805 15 O 2.085685 3.544409 4.179654 3.618761 4.926534 16 S 2.940038 4.484966 4.009592 2.413043 5.130634 17 H 1.803844 2.680746 4.600896 5.010176 4.846548 18 H 2.923496 4.227404 3.078556 1.757478 4.298960 19 O 3.114465 5.477516 5.051574 3.135399 6.223809 11 12 13 14 15 11 C 0.000000 12 H 3.407271 0.000000 13 H 2.159966 2.477942 0.000000 14 H 1.088440 4.304366 2.487857 0.000000 15 O 4.674800 4.863614 5.977198 5.605268 0.000000 16 S 5.327395 4.334779 6.081238 6.373815 1.679088 17 H 4.064414 5.556231 5.915369 4.752884 1.996920 18 H 4.762995 3.238392 5.146196 5.825452 3.283942 19 O 6.403981 5.298840 7.179662 7.454393 2.571156 16 17 18 19 16 S 0.000000 17 H 3.568150 0.000000 18 H 2.436383 4.292712 0.000000 19 O 1.464936 4.208272 2.578128 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 0.426676 1.614383 0.373231 2 6 0 -0.779387 0.731229 0.223705 3 6 0 -0.605384 -0.665287 0.164005 4 6 0 0.737546 -1.266533 0.353629 5 1 0 -2.192524 2.364945 0.140805 6 1 0 0.853362 1.581185 1.394347 7 6 0 -2.060079 1.284408 0.097180 8 6 0 -1.724970 -1.489845 -0.040402 9 1 0 0.789475 -2.307313 -0.016387 10 6 0 -2.998041 -0.931125 -0.162354 11 6 0 -3.168566 0.455890 -0.087427 12 1 0 -1.601808 -2.569782 -0.096018 13 1 0 -3.861654 -1.577153 -0.315062 14 1 0 -4.163134 0.888593 -0.178561 15 8 0 1.418468 1.211670 -0.579025 16 16 0 2.087149 -0.324898 -0.473389 17 1 0 0.234373 2.670730 0.096812 18 1 0 0.970370 -1.339620 1.439490 19 8 0 3.157831 -0.325661 0.526449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254270 0.6885970 0.5673245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012173922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000015 -0.000032 Ang= 0.01 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) = -0.789677118464E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038637 -0.000001368 -0.000092453 2 6 -0.000025361 0.000008433 -0.000007476 3 6 0.000007790 0.000003425 0.000014188 4 6 -0.000081596 0.000074125 0.000021913 5 1 -0.000007711 0.000000942 -0.000003130 6 1 0.000001304 0.000004521 0.000054403 7 6 0.000038305 -0.000011187 -0.000000123 8 6 0.000034144 0.000005723 0.000002820 9 1 -0.000010286 -0.000024827 0.000000073 10 6 -0.000018351 -0.000023067 0.000003196 11 6 -0.000022193 0.000029477 0.000004207 12 1 -0.000005434 -0.000003660 -0.000003598 13 1 0.000003029 0.000007787 0.000000786 14 1 0.000001959 -0.000007797 -0.000005501 15 8 0.000000225 0.000007893 0.000037223 16 16 0.000056988 -0.000061954 -0.000048089 17 1 -0.000001070 0.000005876 0.000014375 18 1 0.000015740 -0.000005846 0.000016626 19 8 -0.000026120 -0.000008495 -0.000009440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092453 RMS 0.000028179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075130 RMS 0.000013725 Search for a local minimum. Step number 38 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 32 34 35 36 37 38 DE= -3.48D-07 DEPred=-2.83D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.42D-03 DXMaxT set to 4.58D-01 ITU= 0 1 1 0 0 -1 1 0 -1 1 -1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00130 0.00648 0.01025 0.01354 0.02012 Eigenvalues --- 0.02068 0.02128 0.02149 0.02209 0.02288 Eigenvalues --- 0.02654 0.04103 0.04972 0.06050 0.06554 Eigenvalues --- 0.07423 0.10205 0.11653 0.11772 0.12487 Eigenvalues --- 0.13885 0.15820 0.16003 0.16020 0.16067 Eigenvalues --- 0.20279 0.21433 0.21982 0.22368 0.22798 Eigenvalues --- 0.24170 0.25799 0.27429 0.30809 0.32132 Eigenvalues --- 0.33605 0.34631 0.34843 0.34852 0.34973 Eigenvalues --- 0.35112 0.36332 0.37938 0.41904 0.43149 Eigenvalues --- 0.43680 0.45319 0.47821 0.50792 0.58250 Eigenvalues --- 0.64108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.27233616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39711 -0.44347 0.05361 -0.01171 0.00446 Iteration 1 RMS(Cart)= 0.00029476 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83894 -0.00002 -0.00002 -0.00005 -0.00007 2.83887 R2 2.09226 -0.00005 -0.00006 -0.00013 -0.00019 2.09207 R3 2.70740 0.00003 0.00011 0.00004 0.00015 2.70755 R4 2.09517 0.00001 0.00012 -0.00001 0.00012 2.09529 R5 2.66183 0.00000 -0.00006 0.00000 -0.00006 2.66177 R6 2.64709 0.00001 0.00008 -0.00001 0.00007 2.64716 R7 2.80350 0.00002 0.00006 0.00003 0.00009 2.80359 R8 2.65582 0.00001 0.00004 0.00003 0.00007 2.65590 R9 2.08969 0.00002 -0.00001 0.00010 0.00009 2.08978 R10 3.48041 -0.00008 -0.00026 -0.00016 -0.00043 3.47999 R11 2.10316 -0.00002 0.00008 -0.00006 0.00002 2.10317 R12 2.05885 0.00000 0.00001 -0.00001 0.00000 2.05885 R13 2.63836 -0.00002 -0.00004 -0.00008 -0.00011 2.63825 R14 2.63734 -0.00001 -0.00005 -0.00005 -0.00009 2.63725 R15 2.05670 0.00000 0.00001 0.00000 0.00001 2.05671 R16 2.64461 0.00001 0.00007 -0.00001 0.00006 2.64467 R17 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R18 2.05685 0.00000 0.00001 -0.00001 -0.00001 2.05685 R19 3.17302 0.00004 0.00014 0.00004 0.00018 3.17320 R20 2.76833 0.00002 -0.00007 0.00007 0.00000 2.76833 A1 1.96444 0.00002 0.00008 0.00017 0.00025 1.96469 A2 1.90112 -0.00001 0.00002 -0.00005 -0.00003 1.90110 A3 1.97800 0.00000 -0.00004 -0.00004 -0.00009 1.97791 A4 1.91536 -0.00001 0.00003 -0.00004 -0.00001 1.91535 A5 1.90217 0.00000 -0.00002 0.00002 0.00000 1.90217 A6 1.79484 0.00000 -0.00009 -0.00007 -0.00016 1.79468 A7 2.08046 0.00000 0.00008 -0.00001 0.00007 2.08053 A8 2.10694 0.00000 -0.00005 0.00000 -0.00005 2.10689 A9 2.09513 0.00000 -0.00004 0.00001 -0.00003 2.09511 A10 2.10390 0.00000 0.00004 -0.00005 -0.00002 2.10388 A11 2.08224 0.00000 0.00003 -0.00002 0.00001 2.08225 A12 2.09663 0.00001 -0.00007 0.00007 0.00000 2.09663 A13 1.96187 0.00000 -0.00012 0.00008 -0.00004 1.96183 A14 1.98092 0.00002 0.00004 0.00005 0.00009 1.98101 A15 1.91845 -0.00002 -0.00006 -0.00012 -0.00018 1.91826 A16 1.87186 -0.00002 0.00007 -0.00007 0.00000 1.87186 A17 1.82847 0.00000 -0.00007 -0.00006 -0.00013 1.82834 A18 1.89483 0.00001 0.00015 0.00011 0.00026 1.89509 A19 2.09346 -0.00001 -0.00002 -0.00006 -0.00008 2.09338 A20 2.09842 0.00000 0.00002 -0.00001 0.00002 2.09844 A21 2.09131 0.00001 0.00000 0.00006 0.00006 2.09137 A22 2.09961 0.00000 0.00001 -0.00001 0.00000 2.09960 A23 2.09376 -0.00001 -0.00002 -0.00003 -0.00006 2.09370 A24 2.08979 0.00001 0.00001 0.00005 0.00006 2.08985 A25 2.09815 0.00000 -0.00002 0.00001 0.00000 2.09815 A26 2.09213 0.00001 0.00002 0.00006 0.00007 2.09220 A27 2.09290 -0.00001 0.00000 -0.00007 -0.00007 2.09284 A28 2.09264 0.00000 -0.00001 0.00002 0.00001 2.09265 A29 2.09513 0.00001 0.00001 0.00005 0.00006 2.09519 A30 2.09540 -0.00001 -0.00001 -0.00006 -0.00007 2.09533 A31 2.08415 0.00000 -0.00006 0.00000 -0.00006 2.08409 A32 1.77655 -0.00001 0.00008 -0.00009 -0.00001 1.77654 A33 1.80167 0.00002 0.00004 0.00012 0.00016 1.80183 A34 1.91185 0.00001 0.00001 0.00009 0.00010 1.91195 D1 -1.28745 0.00000 -0.00042 -0.00015 -0.00057 -1.28802 D2 1.89320 0.00000 -0.00041 -0.00002 -0.00043 1.89277 D3 0.84086 -0.00001 -0.00031 -0.00014 -0.00044 0.84041 D4 -2.26168 -0.00001 -0.00030 -0.00001 -0.00030 -2.26198 D5 2.82718 -0.00001 -0.00043 -0.00027 -0.00070 2.82648 D6 -0.27535 -0.00001 -0.00042 -0.00014 -0.00056 -0.27592 D7 -1.10338 -0.00001 0.00008 -0.00017 -0.00008 -1.10346 D8 1.05441 0.00000 0.00023 -0.00002 0.00020 1.05461 D9 3.07668 0.00000 0.00017 -0.00006 0.00012 3.07680 D10 0.08392 0.00000 0.00023 0.00024 0.00047 0.08439 D11 -3.08851 0.00000 0.00007 0.00011 0.00017 -3.08834 D12 -3.09646 0.00000 0.00021 0.00012 0.00033 -3.09613 D13 0.01429 0.00000 0.00006 -0.00002 0.00003 0.01433 D14 -0.03641 0.00000 -0.00015 -0.00010 -0.00024 -0.03665 D15 3.10301 0.00000 0.00001 -0.00035 -0.00035 3.10266 D16 -3.13861 0.00000 -0.00014 0.00003 -0.00011 -3.13872 D17 0.00080 0.00000 0.00002 -0.00022 -0.00021 0.00059 D18 -2.83628 -0.00001 0.00003 -0.00022 -0.00019 -2.83647 D19 -0.70804 -0.00001 0.00006 -0.00021 -0.00015 -0.70818 D20 1.41762 0.00000 0.00023 -0.00012 0.00012 1.41774 D21 0.33641 0.00000 0.00019 -0.00008 0.00011 0.33652 D22 2.46465 -0.00001 0.00022 -0.00007 0.00015 2.46480 D23 -1.69288 0.00001 0.00039 0.00002 0.00041 -1.69246 D24 -0.01700 0.00000 -0.00006 0.00028 0.00022 -0.01678 D25 3.13334 0.00000 -0.00008 0.00028 0.00020 3.13354 D26 3.09389 0.00000 -0.00022 0.00014 -0.00008 3.09381 D27 -0.03897 0.00000 -0.00023 0.00014 -0.00009 -0.03906 D28 0.41681 -0.00001 -0.00028 -0.00003 -0.00031 0.41649 D29 2.39918 0.00001 -0.00023 0.00008 -0.00015 2.39903 D30 2.59438 0.00000 -0.00036 0.00006 -0.00030 2.59408 D31 -1.70643 0.00001 -0.00031 0.00017 -0.00014 -1.70656 D32 -1.72196 -0.00001 -0.00034 0.00001 -0.00033 -1.72229 D33 0.26042 0.00001 -0.00028 0.00012 -0.00016 0.26025 D34 -0.01334 0.00000 -0.00008 0.00022 0.00013 -0.01320 D35 3.13429 0.00000 0.00001 -0.00004 -0.00002 3.13427 D36 3.12608 0.00000 0.00007 -0.00004 0.00003 3.12611 D37 -0.00948 0.00000 0.00016 -0.00029 -0.00013 -0.00960 D38 0.00460 0.00000 0.00000 -0.00029 -0.00029 0.00430 D39 -3.13562 0.00000 -0.00013 0.00005 -0.00008 -3.13570 D40 3.13747 0.00000 0.00001 -0.00029 -0.00028 3.13719 D41 -0.00275 0.00000 -0.00011 0.00005 -0.00006 -0.00281 D42 0.01066 0.00000 0.00008 0.00004 0.00012 0.01078 D43 -3.13697 0.00000 -0.00002 0.00029 0.00028 -3.13669 D44 -3.13231 0.00000 0.00020 -0.00030 -0.00010 -3.13240 D45 0.00325 0.00000 0.00011 -0.00004 0.00006 0.00331 D46 0.46458 0.00002 0.00020 0.00020 0.00040 0.46498 D47 -1.43418 -0.00001 0.00011 0.00008 0.00019 -1.43399 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-6.256635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1072 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.4327 -DE/DX = 0.0 ! ! R4 R(1,17) 1.1087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4835 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1058 -DE/DX = 0.0 ! ! R10 R(4,16) 1.8418 -DE/DX = -0.0001 ! ! R11 R(4,18) 1.1129 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3962 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3956 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5542 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.9264 -DE/DX = 0.0 ! ! A3 A(2,1,17) 113.3309 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.742 -DE/DX = 0.0 ! ! A5 A(6,1,17) 108.9865 -DE/DX = 0.0 ! ! A6 A(15,1,17) 102.8365 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2013 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7186 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0422 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5446 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.3037 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1281 -DE/DX = 0.0 ! ! A13 A(3,4,9) 112.4068 -DE/DX = 0.0 ! ! A14 A(3,4,16) 113.4984 -DE/DX = 0.0 ! ! A15 A(3,4,18) 109.9189 -DE/DX = 0.0 ! ! A16 A(9,4,16) 107.2497 -DE/DX = 0.0 ! ! A17 A(9,4,18) 104.7638 -DE/DX = 0.0 ! ! A18 A(16,4,18) 108.5657 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9462 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2306 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8231 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2986 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.9636 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7359 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2153 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8701 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9146 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.8997 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0421 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0573 -DE/DX = 0.0 ! ! A31 A(1,15,16) 119.4128 -DE/DX = 0.0 ! ! A32 A(4,16,15) 101.7886 -DE/DX = 0.0 ! ! A33 A(4,16,19) 103.2281 -DE/DX = 0.0 ! ! A34 A(15,16,19) 109.5408 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -73.7655 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 108.4725 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 48.1774 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -129.5846 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 161.9855 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -15.7765 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -63.2188 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 60.4132 -DE/DX = 0.0 ! ! D9 D(17,1,15,16) 176.2811 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 4.8084 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -176.9586 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -177.4141 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.8189 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -2.0861 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 177.7893 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.8293 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.046 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -162.5068 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -40.5674 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) 81.2237 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 19.2748 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) 141.2142 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) -96.9946 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.9738 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.527 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 177.2666 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -2.2326 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) 23.8813 -DE/DX = 0.0 ! ! D29 D(3,4,16,19) 137.463 -DE/DX = 0.0 ! ! D30 D(9,4,16,15) 148.6472 -DE/DX = 0.0 ! ! D31 D(9,4,16,19) -97.7711 -DE/DX = 0.0 ! ! D32 D(18,4,16,15) -98.661 -DE/DX = 0.0 ! ! D33 D(18,4,16,19) 14.9208 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.7643 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.5816 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.1112 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.5429 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.2634 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.6578 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.7637 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1575 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.6109 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.735 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.4679 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.1862 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) 26.6186 -DE/DX = 0.0 ! ! D47 D(1,15,16,19) -82.1725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428099 1.576709 -0.582292 2 6 0 0.782065 0.710152 -0.378606 3 6 0 0.652138 -0.688211 -0.487216 4 6 0 -0.635996 -1.295723 -0.902617 5 1 0 2.115789 2.356946 0.048132 6 1 0 -0.727694 1.644509 -1.646006 7 6 0 2.017739 1.275307 -0.038167 8 6 0 1.767826 -1.504432 -0.233889 9 1 0 -0.694755 -2.371335 -0.652740 10 6 0 2.996290 -0.933448 0.101679 11 6 0 3.124934 0.457041 0.193838 12 1 0 1.677524 -2.586561 -0.307149 13 1 0 3.857849 -1.572446 0.291142 14 1 0 4.085284 0.899796 0.451515 15 8 0 -1.511988 1.050940 0.193190 16 16 0 -2.107856 -0.479952 -0.154148 17 1 0 -0.308207 2.601039 -0.175314 18 1 0 -0.734059 -1.256166 -2.010526 19 8 0 -3.050091 -0.396828 -1.272773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502300 0.000000 3 C 2.511139 1.408580 0.000000 4 C 2.897706 2.511776 1.483549 0.000000 5 H 2.734515 2.161679 3.420798 4.671000 0.000000 6 H 1.107177 2.181444 2.947595 3.034140 3.385715 7 C 2.523695 1.400782 2.433499 3.794704 1.089497 8 C 3.799593 2.428384 1.405401 2.503821 3.887268 9 H 3.957666 3.428077 2.162042 1.105817 5.545000 10 C 4.300598 2.799087 2.429400 3.785941 3.406588 11 C 3.805270 2.425035 2.808942 4.291735 2.156210 12 H 4.673561 3.416910 2.165081 2.715367 4.975597 13 H 5.389751 3.888350 3.415303 4.657926 4.305108 14 H 4.679487 3.411206 3.897368 5.380006 2.482924 15 O 1.432697 2.388674 2.858503 2.734042 3.858427 16 S 2.689748 3.133428 2.787808 1.841755 5.091963 17 H 1.108718 2.192139 3.440743 3.977584 2.446481 18 H 3.187263 2.971228 2.136490 1.112943 5.041258 19 O 3.353574 4.087830 3.795853 2.602477 6.001198 6 7 8 9 10 6 H 0.000000 7 C 3.202945 0.000000 8 C 4.258818 2.797805 0.000000 9 H 4.136988 4.586210 2.644100 0.000000 10 C 4.854721 2.419859 1.395618 4.032429 0.000000 11 C 4.431461 1.396161 2.423235 4.827673 1.399465 12 H 5.047729 3.886145 1.088359 2.406962 2.153849 13 H 5.926934 3.406486 2.156033 4.717557 1.089266 14 H 5.302730 2.157670 3.408915 5.896478 2.160805 15 O 2.085685 3.544409 4.179654 3.618761 4.926534 16 S 2.940038 4.484966 4.009592 2.413043 5.130634 17 H 1.803844 2.680746 4.600896 5.010176 4.846548 18 H 2.923496 4.227404 3.078556 1.757478 4.298960 19 O 3.114465 5.477516 5.051574 3.135399 6.223809 11 12 13 14 15 11 C 0.000000 12 H 3.407271 0.000000 13 H 2.159966 2.477942 0.000000 14 H 1.088440 4.304366 2.487857 0.000000 15 O 4.674800 4.863614 5.977198 5.605268 0.000000 16 S 5.327395 4.334779 6.081238 6.373815 1.679088 17 H 4.064414 5.556231 5.915369 4.752884 1.996920 18 H 4.762995 3.238392 5.146196 5.825452 3.283942 19 O 6.403981 5.298840 7.179662 7.454393 2.571156 16 17 18 19 16 S 0.000000 17 H 3.568150 0.000000 18 H 2.436383 4.292712 0.000000 19 O 1.464936 4.208272 2.578128 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 0.426676 1.614383 0.373231 2 6 0 -0.779387 0.731229 0.223705 3 6 0 -0.605384 -0.665287 0.164005 4 6 0 0.737546 -1.266533 0.353629 5 1 0 -2.192524 2.364945 0.140805 6 1 0 0.853362 1.581185 1.394347 7 6 0 -2.060079 1.284408 0.097180 8 6 0 -1.724970 -1.489845 -0.040402 9 1 0 0.789475 -2.307313 -0.016387 10 6 0 -2.998041 -0.931125 -0.162354 11 6 0 -3.168566 0.455890 -0.087427 12 1 0 -1.601808 -2.569782 -0.096018 13 1 0 -3.861654 -1.577153 -0.315062 14 1 0 -4.163134 0.888593 -0.178561 15 8 0 1.418468 1.211670 -0.579025 16 16 0 2.087149 -0.324898 -0.473389 17 1 0 0.234373 2.670730 0.096812 18 1 0 0.970370 -1.339620 1.439490 19 8 0 3.157831 -0.325661 0.526449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254270 0.6885970 0.5673245 ********************************************************************** 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 -- -1.16078 -1.11126 -1.07103 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91671 -0.87001 -0.80694 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60933 -0.58626 -0.56338 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46835 -0.45469 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35816 -0.32693 Alpha virt. eigenvalues -- -0.00417 -0.00129 0.01079 0.03005 0.04471 Alpha virt. eigenvalues -- 0.08389 0.11191 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18301 Alpha virt. eigenvalues -- 0.19062 0.19571 0.19952 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20974 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22958 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020722 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611826 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861604 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125064 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207568 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.811394 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166745 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849139 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558760 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779705 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845426 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790869 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.703563 Mulliken charges: 1 1 C -0.020722 2 C -0.100489 3 C 0.095659 4 C -0.611826 5 H 0.148907 6 H 0.138396 7 C -0.125064 8 C -0.207568 9 H 0.188606 10 C -0.111158 11 C -0.166745 12 H 0.153591 13 H 0.145875 14 H 0.150861 15 O -0.558760 16 S 1.220295 17 H 0.154574 18 H 0.209131 19 O -0.703563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272249 2 C -0.100489 3 C 0.095659 4 C -0.214089 7 C 0.023843 8 C -0.053977 10 C 0.034717 11 C -0.015885 15 O -0.558760 16 S 1.220295 19 O -0.703563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9209 Z= -0.8328 Tot= 4.1606 N-N= 3.411012173922D+02 E-N=-6.104198065131D+02 KE=-3.436854319472D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|ZW4415|12-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.4280992639,1.5767093272,-0.5822915205|C,0.7820 646535,0.7101520817,-0.3786061655|C,0.6521376472,-0.6882112826,-0.4872 155883|C,-0.6359956085,-1.2957233204,-0.902617387|H,2.1157891944,2.356 9460862,0.0481317561|H,-0.7276940698,1.6445094946,-1.6460057835|C,2.01 77386273,1.275307142,-0.0381671593|C,1.7678264592,-1.5044317878,-0.233 8885362|H,-0.6947554223,-2.3713348755,-0.6527397799|C,2.9962896197,-0. 9334476708,0.1016786869|C,3.1249336328,0.4570410223,0.1938381833|H,1.6 775240257,-2.5865611899,-0.3071485596|H,3.8578487928,-1.5724463504,0.2 911421399|H,4.0852841592,0.8997963908,0.4515146626|O,-1.5119877871,1.0 509403325,0.1931903256|S,-2.107856031,-0.4799521672,-0.1541481739|H,-0 .3082073959,2.6010393078,-0.1753144333|H,-0.7340593316,-1.2561655743,- 2.0105257528|O,-3.050091122,-0.3968280562,-1.2727726246||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0789677|RMSD=5.442e-009|RMSF=2.818e-005|Di pole=1.5236491,-0.3600938,0.4778248|PG=C01 [X(C8H8O2S1)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:34:19 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4280992639,1.5767093272,-0.5822915205 C,0,0.7820646535,0.7101520817,-0.3786061655 C,0,0.6521376472,-0.6882112826,-0.4872155883 C,0,-0.6359956085,-1.2957233204,-0.902617387 H,0,2.1157891944,2.3569460862,0.0481317561 H,0,-0.7276940698,1.6445094946,-1.6460057835 C,0,2.0177386273,1.275307142,-0.0381671593 C,0,1.7678264592,-1.5044317878,-0.2338885362 H,0,-0.6947554223,-2.3713348755,-0.6527397799 C,0,2.9962896197,-0.9334476708,0.1016786869 C,0,3.1249336328,0.4570410223,0.1938381833 H,0,1.6775240257,-2.5865611899,-0.3071485596 H,0,3.8578487928,-1.5724463504,0.2911421399 H,0,4.0852841592,0.8997963908,0.4515146626 O,0,-1.5119877871,1.0509403325,0.1931903256 S,0,-2.107856031,-0.4799521672,-0.1541481739 H,0,-0.3082073959,2.6010393078,-0.1753144333 H,0,-0.7340593316,-1.2561655743,-2.0105257528 O,0,-3.050091122,-0.3968280562,-1.2727726246 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1072 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4327 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.1087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4835 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1058 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.8418 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1129 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3962 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3956 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5542 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.9264 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 113.3309 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 109.742 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 108.9865 calculate D2E/DX2 analytically ! ! A6 A(15,1,17) 102.8365 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2013 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7186 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0422 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5446 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.3037 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1281 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 112.4068 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 113.4984 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 109.9189 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 107.2497 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 104.7638 calculate D2E/DX2 analytically ! ! A18 A(16,4,18) 108.5657 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9462 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.2306 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.8231 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.2986 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.9636 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.7359 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.2153 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.8701 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.9146 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.8997 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0421 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0573 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 119.4128 calculate D2E/DX2 analytically ! ! A32 A(4,16,15) 101.7886 calculate D2E/DX2 analytically ! ! A33 A(4,16,19) 103.2281 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 109.5408 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -73.7655 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 108.4725 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 48.1774 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -129.5846 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 161.9855 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -15.7765 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -63.2188 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 60.4132 calculate D2E/DX2 analytically ! ! D9 D(17,1,15,16) 176.2811 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 4.8084 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -176.9586 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -177.4141 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.8189 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -2.0861 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 177.7893 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.8293 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 0.046 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -162.5068 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,16) -40.5674 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,18) 81.2237 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 19.2748 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,16) 141.2142 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,18) -96.9946 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) -0.9738 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) 179.527 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 177.2666 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -2.2326 calculate D2E/DX2 analytically ! ! D28 D(3,4,16,15) 23.8813 calculate D2E/DX2 analytically ! ! D29 D(3,4,16,19) 137.463 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,15) 148.6472 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,19) -97.7711 calculate D2E/DX2 analytically ! ! D32 D(18,4,16,15) -98.661 calculate D2E/DX2 analytically ! ! D33 D(18,4,16,19) 14.9208 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.7643 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.5816 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.1112 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.5429 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.2634 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.6578 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.7637 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.1575 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.6109 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.735 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.4679 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.1862 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,4) 26.6186 calculate D2E/DX2 analytically ! ! D47 D(1,15,16,19) -82.1725 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 -0.428099 1.576709 -0.582292 2 6 0 0.782065 0.710152 -0.378606 3 6 0 0.652138 -0.688211 -0.487216 4 6 0 -0.635996 -1.295723 -0.902617 5 1 0 2.115789 2.356946 0.048132 6 1 0 -0.727694 1.644509 -1.646006 7 6 0 2.017739 1.275307 -0.038167 8 6 0 1.767826 -1.504432 -0.233889 9 1 0 -0.694755 -2.371335 -0.652740 10 6 0 2.996290 -0.933448 0.101679 11 6 0 3.124934 0.457041 0.193838 12 1 0 1.677524 -2.586561 -0.307149 13 1 0 3.857849 -1.572446 0.291142 14 1 0 4.085284 0.899796 0.451515 15 8 0 -1.511988 1.050940 0.193190 16 16 0 -2.107856 -0.479952 -0.154148 17 1 0 -0.308207 2.601039 -0.175314 18 1 0 -0.734059 -1.256166 -2.010526 19 8 0 -3.050091 -0.396828 -1.272773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502300 0.000000 3 C 2.511139 1.408580 0.000000 4 C 2.897706 2.511776 1.483549 0.000000 5 H 2.734515 2.161679 3.420798 4.671000 0.000000 6 H 1.107177 2.181444 2.947595 3.034140 3.385715 7 C 2.523695 1.400782 2.433499 3.794704 1.089497 8 C 3.799593 2.428384 1.405401 2.503821 3.887268 9 H 3.957666 3.428077 2.162042 1.105817 5.545000 10 C 4.300598 2.799087 2.429400 3.785941 3.406588 11 C 3.805270 2.425035 2.808942 4.291735 2.156210 12 H 4.673561 3.416910 2.165081 2.715367 4.975597 13 H 5.389751 3.888350 3.415303 4.657926 4.305108 14 H 4.679487 3.411206 3.897368 5.380006 2.482924 15 O 1.432697 2.388674 2.858503 2.734042 3.858427 16 S 2.689748 3.133428 2.787808 1.841755 5.091963 17 H 1.108718 2.192139 3.440743 3.977584 2.446481 18 H 3.187263 2.971228 2.136490 1.112943 5.041258 19 O 3.353574 4.087830 3.795853 2.602477 6.001198 6 7 8 9 10 6 H 0.000000 7 C 3.202945 0.000000 8 C 4.258818 2.797805 0.000000 9 H 4.136988 4.586210 2.644100 0.000000 10 C 4.854721 2.419859 1.395618 4.032429 0.000000 11 C 4.431461 1.396161 2.423235 4.827673 1.399465 12 H 5.047729 3.886145 1.088359 2.406962 2.153849 13 H 5.926934 3.406486 2.156033 4.717557 1.089266 14 H 5.302730 2.157670 3.408915 5.896478 2.160805 15 O 2.085685 3.544409 4.179654 3.618761 4.926534 16 S 2.940038 4.484966 4.009592 2.413043 5.130634 17 H 1.803844 2.680746 4.600896 5.010176 4.846548 18 H 2.923496 4.227404 3.078556 1.757478 4.298960 19 O 3.114465 5.477516 5.051574 3.135399 6.223809 11 12 13 14 15 11 C 0.000000 12 H 3.407271 0.000000 13 H 2.159966 2.477942 0.000000 14 H 1.088440 4.304366 2.487857 0.000000 15 O 4.674800 4.863614 5.977198 5.605268 0.000000 16 S 5.327395 4.334779 6.081238 6.373815 1.679088 17 H 4.064414 5.556231 5.915369 4.752884 1.996920 18 H 4.762995 3.238392 5.146196 5.825452 3.283942 19 O 6.403981 5.298840 7.179662 7.454393 2.571156 16 17 18 19 16 S 0.000000 17 H 3.568150 0.000000 18 H 2.436383 4.292712 0.000000 19 O 1.464936 4.208272 2.578128 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 0.426676 1.614383 0.373231 2 6 0 -0.779387 0.731229 0.223705 3 6 0 -0.605384 -0.665287 0.164005 4 6 0 0.737546 -1.266533 0.353629 5 1 0 -2.192524 2.364945 0.140805 6 1 0 0.853362 1.581185 1.394347 7 6 0 -2.060079 1.284408 0.097180 8 6 0 -1.724970 -1.489845 -0.040402 9 1 0 0.789475 -2.307313 -0.016387 10 6 0 -2.998041 -0.931125 -0.162354 11 6 0 -3.168566 0.455890 -0.087427 12 1 0 -1.601808 -2.569782 -0.096018 13 1 0 -3.861654 -1.577153 -0.315062 14 1 0 -4.163134 0.888593 -0.178561 15 8 0 1.418468 1.211670 -0.579025 16 16 0 2.087149 -0.324898 -0.473389 17 1 0 0.234373 2.670730 0.096812 18 1 0 0.970370 -1.339620 1.439490 19 8 0 3.157831 -0.325661 0.526449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254270 0.6885970 0.5673245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012173922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_ENDO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.789677118445E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.30D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.63D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.49 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 -- -1.16078 -1.11126 -1.07103 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91671 -0.87001 -0.80694 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60933 -0.58626 -0.56338 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46835 -0.45469 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35816 -0.32693 Alpha virt. eigenvalues -- -0.00417 -0.00129 0.01079 0.03005 0.04471 Alpha virt. eigenvalues -- 0.08389 0.11191 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18301 Alpha virt. eigenvalues -- 0.19062 0.19571 0.19952 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20974 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22958 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020722 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611826 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861604 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125064 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207568 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.811394 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166745 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849139 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558760 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779705 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845426 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790869 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.703563 Mulliken charges: 1 1 C -0.020722 2 C -0.100489 3 C 0.095659 4 C -0.611826 5 H 0.148907 6 H 0.138396 7 C -0.125064 8 C -0.207568 9 H 0.188606 10 C -0.111158 11 C -0.166745 12 H 0.153591 13 H 0.145875 14 H 0.150861 15 O -0.558760 16 S 1.220295 17 H 0.154574 18 H 0.209131 19 O -0.703563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272249 2 C -0.100489 3 C 0.095659 4 C -0.214089 7 C 0.023843 8 C -0.053977 10 C 0.034717 11 C -0.015885 15 O -0.558760 16 S 1.220295 19 O -0.703563 APT charges: 1 1 C 0.101665 2 C -0.146076 3 C 0.210333 4 C -0.820681 5 H 0.173437 6 H 0.108345 7 C -0.105649 8 C -0.271694 9 H 0.214010 10 C -0.104295 11 C -0.263775 12 H 0.180923 13 H 0.181974 14 H 0.194155 15 O -0.760334 16 S 1.587430 17 H 0.129591 18 H 0.207755 19 O -0.817138 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339601 2 C -0.146076 3 C 0.210333 4 C -0.398915 7 C 0.067787 8 C -0.090771 10 C 0.077679 11 C -0.069620 15 O -0.760334 16 S 1.587430 19 O -0.817138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9710 Y= -0.9209 Z= -0.8328 Tot= 4.1606 N-N= 3.411012173922D+02 E-N=-6.104198065316D+02 KE=-3.436854319606D+01 Exact polarizability: 142.029 -3.479 102.861 8.202 -0.314 38.574 Approx polarizability: 106.397 -5.823 95.503 10.284 -0.292 30.850 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 --- -1.5117 -0.3700 -0.2329 0.1202 1.0976 2.5435 Low frequencies --- 46.1856 115.6966 147.1442 Diagonal vibrational polarizability: 36.7895579 35.3872405 54.1019837 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1851 115.6966 147.1441 Red. masses -- 5.4334 4.9216 3.6130 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5107 3.4676 5.3332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 2 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 3 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 4 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 5 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 6 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 7 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 8 6 -0.03 0.01 -0.06 0.04 0.02 -0.16 -0.04 -0.02 0.16 9 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 10 6 -0.04 0.02 0.11 0.06 0.04 -0.21 0.00 0.04 0.03 11 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 14 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 15 8 0.00 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 16 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 17 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 18 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 19 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.7290 270.8543 296.5164 Red. masses -- 3.9088 4.8806 5.1497 Frc consts -- 0.1291 0.2110 0.2668 IR Inten -- 13.4854 3.1785 19.9502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 2 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 5 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 6 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 7 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 8 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 9 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.13 -0.10 10 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 11 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 12 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 14 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 15 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 16 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 17 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 18 1 0.15 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 19 8 -0.11 -0.22 0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.1299 351.3693 431.1455 Red. masses -- 3.8809 4.5228 3.4626 Frc consts -- 0.2661 0.3290 0.3792 IR Inten -- 7.6041 13.1065 39.4026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 2 6 -0.03 0.17 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 -0.08 -0.10 -0.03 0.12 -0.05 0.10 0.02 0.00 5 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 6 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.02 7 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 8 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 9 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 0.09 -0.06 0.27 10 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 11 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 12 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 13 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 14 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 16 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 17 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 18 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 19 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6677 468.6114 558.2820 Red. masses -- 3.0405 3.5914 4.0358 Frc consts -- 0.3558 0.4647 0.7411 IR Inten -- 9.9535 0.2446 5.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 2 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 5 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 6 1 0.09 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 7 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 8 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 9 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 10 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 11 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 12 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 17 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4987 643.5074 692.1985 Red. masses -- 5.4953 7.7041 4.5278 Frc consts -- 1.0835 1.8797 1.2782 IR Inten -- 5.6294 72.1803 23.7086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.19 -0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 2 6 -0.18 -0.03 0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 3 6 -0.14 -0.02 0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 -0.09 0.11 -0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 5 1 -0.01 0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 6 1 -0.15 -0.26 -0.07 0.01 0.09 0.00 0.21 0.08 -0.10 7 6 -0.05 0.28 0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 8 6 0.08 -0.25 -0.06 0.00 -0.06 0.05 0.06 0.02 0.08 9 1 -0.11 0.16 -0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 10 6 0.22 0.02 0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 11 6 0.17 0.06 -0.01 0.00 0.03 0.05 -0.14 0.04 0.05 12 1 0.11 -0.22 -0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 14 1 0.09 -0.15 -0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 15 8 0.09 0.02 -0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 16 -0.02 0.00 0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 17 1 -0.09 -0.17 -0.04 -0.46 0.12 0.31 -0.07 -0.20 -0.21 18 1 -0.04 -0.10 -0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 8 0.01 0.01 -0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.6287 798.4189 831.0034 Red. masses -- 4.7972 1.2224 5.2339 Frc consts -- 1.5588 0.4591 2.1295 IR Inten -- 26.7208 49.9867 8.1518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 2 6 0.07 -0.05 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 3 6 0.01 -0.03 0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 5 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 6 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 7 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 8 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 9 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 10 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 11 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 17 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.04 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7453 881.2618 902.3588 Red. masses -- 1.7942 2.9498 1.4696 Frc consts -- 0.7868 1.3498 0.7050 IR Inten -- 82.7634 5.0276 11.6991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 2 6 0.03 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 4 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 5 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 6 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 7 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 8 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 9 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 0.11 0.07 -0.13 10 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 11 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 16 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 17 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1457 971.6200 984.8640 Red. masses -- 1.5608 1.7183 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7875 6.7421 0.6999 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 2 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 5 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 6 1 0.13 0.33 0.02 0.13 0.46 0.06 -0.03 -0.14 -0.02 7 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 8 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 9 1 -0.08 -0.05 0.08 0.00 -0.01 0.02 0.04 0.01 -0.02 10 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 11 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 12 1 -0.04 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 13 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 14 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.34 0.07 0.06 0.10 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1672 1068.0527 1084.7633 Red. masses -- 1.8406 6.4933 2.4098 Frc consts -- 1.1914 4.3642 1.6707 IR Inten -- 78.4652 151.5934 78.6421 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 0.16 -0.10 -0.13 2 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 4 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 0.03 0.01 0.03 5 1 -0.15 -0.01 0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 6 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 -0.21 -0.01 0.04 7 6 0.06 0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 8 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 9 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 -0.52 -0.04 0.06 10 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 11 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 12 1 -0.09 0.02 0.08 0.21 0.00 0.05 -0.12 -0.05 -0.07 13 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 14 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 15 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 16 16 0.05 -0.01 0.03 0.15 0.00 0.15 0.03 0.00 0.03 17 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 18 1 -0.65 0.06 0.12 0.10 0.11 -0.03 0.59 -0.06 -0.11 19 8 -0.08 0.00 -0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1104.1112 1131.4721 1150.4459 Red. masses -- 2.5138 1.3016 1.4233 Frc consts -- 1.8055 0.9818 1.1099 IR Inten -- 7.1994 20.6228 8.3670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 2 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 6 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 7 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 8 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 9 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 10 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 11 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 14 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 18 1 0.50 0.02 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8511 1199.9052 1236.7855 Red. masses -- 1.4208 1.1322 1.2296 Frc consts -- 1.1203 0.9604 1.1081 IR Inten -- 9.1100 54.8350 25.7185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 2 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 5 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 6 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 7 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 8 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 9 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 10 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 11 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 12 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 13 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 14 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 17 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9404 1265.1926 1268.6584 Red. masses -- 1.2916 1.2175 1.1276 Frc consts -- 1.1813 1.1482 1.0693 IR Inten -- 29.9910 18.4721 26.1125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.03 -0.06 -0.03 2 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 5 1 -0.28 -0.04 -0.04 0.13 -0.01 0.00 -0.05 -0.02 0.00 6 1 -0.27 -0.11 0.10 0.50 -0.26 -0.21 0.05 0.67 -0.03 7 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 8 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 9 1 0.45 -0.04 0.21 0.28 -0.01 0.10 0.14 -0.01 0.10 10 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 11 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 12 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 13 1 0.34 -0.42 0.01 0.04 -0.03 0.00 0.02 0.00 0.00 14 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.11 0.02 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.27 -0.05 0.05 0.40 -0.03 -0.46 0.44 0.17 0.48 18 1 0.31 -0.27 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8730 1294.1295 1354.1271 Red. masses -- 1.8466 1.5707 4.1421 Frc consts -- 1.7628 1.5499 4.4750 IR Inten -- 24.3222 39.5992 5.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 2 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 3 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.08 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.03 5 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 6 1 -0.01 -0.15 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 7 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 8 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 9 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 10 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 11 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 12 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 13 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 14 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.22 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.03 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 18 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1653 1532.3512 1638.7598 Red. masses -- 4.9333 5.0446 10.4092 Frc consts -- 6.4545 6.9790 16.4702 IR Inten -- 14.6821 38.9348 3.9868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 2 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 5 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 6 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 7 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 8 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 9 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 10 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 11 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 14 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 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 -- 1649.9070 2652.9597 2655.1530 Red. masses -- 10.9570 1.0843 1.0855 Frc consts -- 17.5736 4.4962 4.5090 IR Inten -- 16.8360 61.9291 93.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 2 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 0.01 0.03 0.07 0.00 -0.02 -0.03 5 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.02 0.07 -0.02 0.14 0.01 0.34 0.27 0.01 0.67 7 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.04 -0.50 -0.15 -0.02 0.25 0.07 10 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 -0.02 0.01 0.04 -0.25 0.05 0.08 -0.51 0.09 18 1 -0.04 0.02 0.03 -0.16 0.08 -0.70 0.08 -0.04 0.35 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 -- 2719.9096 2734.3747 2747.4163 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6268 4.7569 IR Inten -- 60.5106 89.7000 13.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 5 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 6 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 9 1 0.00 0.06 0.02 -0.04 0.75 0.27 0.00 0.05 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 0.77 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 18 1 -0.01 0.00 -0.03 -0.12 0.02 -0.57 -0.01 0.00 -0.03 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 -- 2752.0897 2757.7902 2766.7481 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 64.9175 213.4228 135.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 6 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 7 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 8 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 10 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 11 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 12 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.49 0.03 13 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.092172620.895953181.14470 X 0.99998 0.00026 0.00618 Y -0.00031 0.99996 0.00941 Z -0.00618 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42543 0.68860 0.56732 Zero-point vibrational energy 356048.6 (Joules/Mol) 85.09766 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.45 166.46 211.71 340.60 389.70 (Kelvin) 426.62 490.81 505.54 620.32 641.22 674.23 803.24 832.33 925.86 995.92 1068.48 1148.75 1195.63 1241.30 1267.94 1298.29 1365.61 1397.94 1417.00 1508.08 1536.69 1560.73 1588.57 1627.93 1655.23 1664.45 1726.39 1779.46 1792.63 1820.33 1825.31 1831.38 1861.96 1948.28 2144.01 2204.71 2357.81 2373.85 3817.01 3820.17 3913.34 3934.15 3952.91 3959.64 3967.84 3980.73 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100424 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.334 Vibration 1 0.595 1.979 4.974 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.784 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643175D-46 -46.191671 -106.360252 Total V=0 0.153206D+17 16.185276 37.267976 Vib (Bot) 0.842634D-60 -60.074361 -138.326328 Vib (Bot) 1 0.447756D+01 0.651041 1.499078 Vib (Bot) 2 0.176805D+01 0.247495 0.569879 Vib (Bot) 3 0.137916D+01 0.139613 0.321471 Vib (Bot) 4 0.829520D+00 -0.081173 -0.186908 Vib (Bot) 5 0.713215D+00 -0.146780 -0.337973 Vib (Bot) 6 0.642622D+00 -0.192044 -0.442198 Vib (Bot) 7 0.543935D+00 -0.264453 -0.608926 Vib (Bot) 8 0.524620D+00 -0.280155 -0.645081 Vib (Bot) 9 0.403769D+00 -0.393868 -0.906914 Vib (Bot) 10 0.386137D+00 -0.413259 -0.951563 Vib (Bot) 11 0.360366D+00 -0.443257 -1.020636 Vib (Bot) 12 0.278860D+00 -0.554614 -1.277046 Vib (Bot) 13 0.263806D+00 -0.578716 -1.332543 Vib (V=0) 0.200718D+03 2.302586 5.301899 Vib (V=0) 1 0.500539D+01 0.699438 1.610515 Vib (V=0) 2 0.233739D+01 0.368732 0.849036 Vib (V=0) 3 0.196699D+01 0.293803 0.676506 Vib (V=0) 4 0.146856D+01 0.166891 0.384280 Vib (V=0) 5 0.137102D+01 0.137044 0.315555 Vib (V=0) 6 0.131423D+01 0.118670 0.273248 Vib (V=0) 7 0.123883D+01 0.093011 0.214165 Vib (V=0) 8 0.122473D+01 0.088039 0.202716 Vib (V=0) 9 0.114267D+01 0.057922 0.133371 Vib (V=0) 10 0.113175D+01 0.053749 0.123761 Vib (V=0) 11 0.111633D+01 0.047793 0.110047 Vib (V=0) 12 0.107251D+01 0.030400 0.069998 Vib (V=0) 13 0.106533D+01 0.027482 0.063281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891613D+06 5.950176 13.700787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038638 -0.000001368 -0.000092453 2 6 -0.000025360 0.000008433 -0.000007476 3 6 0.000007789 0.000003424 0.000014186 4 6 -0.000081595 0.000074124 0.000021913 5 1 -0.000007711 0.000000941 -0.000003130 6 1 0.000001304 0.000004521 0.000054403 7 6 0.000038305 -0.000011186 -0.000000124 8 6 0.000034144 0.000005723 0.000002821 9 1 -0.000010286 -0.000024827 0.000000074 10 6 -0.000018351 -0.000023067 0.000003196 11 6 -0.000022193 0.000029476 0.000004207 12 1 -0.000005434 -0.000003660 -0.000003598 13 1 0.000003028 0.000007787 0.000000787 14 1 0.000001960 -0.000007797 -0.000005501 15 8 0.000000225 0.000007893 0.000037223 16 16 0.000056987 -0.000061953 -0.000048090 17 1 -0.000001070 0.000005876 0.000014375 18 1 0.000015740 -0.000005846 0.000016626 19 8 -0.000026120 -0.000008495 -0.000009439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092453 RMS 0.000028179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075129 RMS 0.000013725 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04168 0.04468 Eigenvalues --- 0.06090 0.07066 0.08312 0.08368 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14166 0.14525 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19362 0.21236 0.24582 0.25088 Eigenvalues --- 0.25226 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27933 0.28122 0.33879 0.38443 0.40299 Eigenvalues --- 0.48166 0.49191 0.52695 0.53126 0.53607 Eigenvalues --- 0.68711 Angle between quadratic step and forces= 69.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063131 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83894 -0.00002 0.00000 -0.00005 -0.00005 2.83888 R2 2.09226 -0.00005 0.00000 -0.00025 -0.00025 2.09201 R3 2.70740 0.00003 0.00000 0.00015 0.00015 2.70755 R4 2.09517 0.00001 0.00000 0.00008 0.00008 2.09525 R5 2.66183 0.00000 0.00000 -0.00005 -0.00005 2.66178 R6 2.64709 0.00001 0.00000 0.00009 0.00009 2.64719 R7 2.80350 0.00002 0.00000 0.00009 0.00009 2.80359 R8 2.65582 0.00001 0.00000 0.00008 0.00008 2.65590 R9 2.08969 0.00002 0.00000 0.00015 0.00015 2.08984 R10 3.48041 -0.00008 0.00000 -0.00057 -0.00057 3.47985 R11 2.10316 -0.00002 0.00000 -0.00002 -0.00002 2.10314 R12 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R13 2.63836 -0.00002 0.00000 -0.00011 -0.00011 2.63825 R14 2.63734 -0.00001 0.00000 -0.00009 -0.00009 2.63724 R15 2.05670 0.00000 0.00000 0.00002 0.00002 2.05672 R16 2.64461 0.00001 0.00000 0.00009 0.00009 2.64469 R17 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05841 R18 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05685 R19 3.17302 0.00004 0.00000 0.00012 0.00012 3.17314 R20 2.76833 0.00002 0.00000 0.00005 0.00005 2.76838 A1 1.96444 0.00002 0.00000 0.00032 0.00032 1.96476 A2 1.90112 -0.00001 0.00000 -0.00007 -0.00007 1.90105 A3 1.97800 0.00000 0.00000 -0.00012 -0.00012 1.97787 A4 1.91536 -0.00001 0.00000 -0.00006 -0.00006 1.91530 A5 1.90217 0.00000 0.00000 0.00006 0.00006 1.90223 A6 1.79484 0.00000 0.00000 -0.00018 -0.00018 1.79466 A7 2.08046 0.00000 0.00000 0.00012 0.00012 2.08057 A8 2.10694 0.00000 0.00000 -0.00010 -0.00010 2.10684 A9 2.09513 0.00000 0.00000 -0.00003 -0.00003 2.09510 A10 2.10390 0.00000 0.00000 0.00001 0.00001 2.10391 A11 2.08224 0.00000 0.00000 0.00001 0.00001 2.08226 A12 2.09663 0.00001 0.00000 -0.00003 -0.00003 2.09660 A13 1.96187 0.00000 0.00000 -0.00002 -0.00002 1.96184 A14 1.98092 0.00002 0.00000 0.00025 0.00025 1.98117 A15 1.91845 -0.00002 0.00000 -0.00029 -0.00029 1.91816 A16 1.87186 -0.00002 0.00000 -0.00006 -0.00006 1.87180 A17 1.82847 0.00000 0.00000 -0.00018 -0.00018 1.82830 A18 1.89483 0.00001 0.00000 0.00028 0.00028 1.89511 A19 2.09346 -0.00001 0.00000 -0.00011 -0.00011 2.09334 A20 2.09842 0.00000 0.00000 0.00001 0.00001 2.09843 A21 2.09131 0.00001 0.00000 0.00010 0.00010 2.09141 A22 2.09961 0.00000 0.00000 0.00000 0.00000 2.09960 A23 2.09376 -0.00001 0.00000 -0.00008 -0.00008 2.09368 A24 2.08979 0.00001 0.00000 0.00008 0.00008 2.08987 A25 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09213 0.00001 0.00000 0.00011 0.00011 2.09224 A27 2.09290 -0.00001 0.00000 -0.00011 -0.00011 2.09280 A28 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A29 2.09513 0.00001 0.00000 0.00010 0.00010 2.09523 A30 2.09540 -0.00001 0.00000 -0.00011 -0.00011 2.09528 A31 2.08415 0.00000 0.00000 -0.00001 -0.00001 2.08414 A32 1.77655 -0.00001 0.00000 -0.00009 -0.00009 1.77646 A33 1.80167 0.00002 0.00000 0.00021 0.00021 1.80188 A34 1.91185 0.00001 0.00000 0.00020 0.00020 1.91205 D1 -1.28745 0.00000 0.00000 -0.00097 -0.00097 -1.28842 D2 1.89320 0.00000 0.00000 -0.00078 -0.00078 1.89243 D3 0.84086 -0.00001 0.00000 -0.00088 -0.00088 0.83997 D4 -2.26168 -0.00001 0.00000 -0.00069 -0.00069 -2.26237 D5 2.82718 -0.00001 0.00000 -0.00121 -0.00121 2.82597 D6 -0.27535 -0.00001 0.00000 -0.00102 -0.00102 -0.27637 D7 -1.10338 -0.00001 0.00000 -0.00032 -0.00032 -1.10369 D8 1.05441 0.00000 0.00000 0.00000 0.00000 1.05440 D9 3.07668 0.00000 0.00000 -0.00005 -0.00005 3.07664 D10 0.08392 0.00000 0.00000 0.00078 0.00078 0.08470 D11 -3.08851 0.00000 0.00000 0.00046 0.00046 -3.08805 D12 -3.09646 0.00000 0.00000 0.00059 0.00059 -3.09587 D13 0.01429 0.00000 0.00000 0.00027 0.00027 0.01456 D14 -0.03641 0.00000 0.00000 -0.00044 -0.00044 -0.03685 D15 3.10301 0.00000 0.00000 -0.00049 -0.00049 3.10252 D16 -3.13861 0.00000 0.00000 -0.00025 -0.00025 -3.13886 D17 0.00080 0.00000 0.00000 -0.00029 -0.00029 0.00051 D18 -2.83628 -0.00001 0.00000 -0.00004 -0.00004 -2.83632 D19 -0.70804 -0.00001 0.00000 0.00005 0.00005 -0.70799 D20 1.41762 0.00000 0.00000 0.00037 0.00037 1.41800 D21 0.33641 0.00000 0.00000 0.00028 0.00028 0.33669 D22 2.46465 -0.00001 0.00000 0.00037 0.00037 2.46502 D23 -1.69288 0.00001 0.00000 0.00070 0.00070 -1.69218 D24 -0.01700 0.00000 0.00000 0.00000 0.00000 -0.01700 D25 3.13334 0.00000 0.00000 -0.00001 -0.00001 3.13333 D26 3.09389 0.00000 0.00000 -0.00032 -0.00032 3.09356 D27 -0.03897 0.00000 0.00000 -0.00033 -0.00033 -0.03930 D28 0.41681 -0.00001 0.00000 -0.00093 -0.00093 0.41588 D29 2.39918 0.00001 0.00000 -0.00068 -0.00068 2.39850 D30 2.59438 0.00000 0.00000 -0.00084 -0.00084 2.59355 D31 -1.70643 0.00001 0.00000 -0.00058 -0.00058 -1.70701 D32 -1.72196 -0.00001 0.00000 -0.00094 -0.00094 -1.72290 D33 0.26042 0.00001 0.00000 -0.00069 -0.00069 0.25973 D34 -0.01334 0.00000 0.00000 0.00005 0.00005 -0.01328 D35 3.13429 0.00000 0.00000 -0.00005 -0.00005 3.13424 D36 3.12608 0.00000 0.00000 0.00001 0.00001 3.12609 D37 -0.00948 0.00000 0.00000 -0.00010 -0.00010 -0.00957 D38 0.00460 0.00000 0.00000 -0.00024 -0.00024 0.00436 D39 -3.13562 0.00000 0.00000 -0.00012 -0.00012 -3.13574 D40 3.13747 0.00000 0.00000 -0.00023 -0.00023 3.13724 D41 -0.00275 0.00000 0.00000 -0.00011 -0.00011 -0.00286 D42 0.01066 0.00000 0.00000 0.00021 0.00021 0.01087 D43 -3.13697 0.00000 0.00000 0.00032 0.00032 -3.13665 D44 -3.13231 0.00000 0.00000 0.00009 0.00009 -3.13221 D45 0.00325 0.00000 0.00000 0.00020 0.00020 0.00345 D46 0.46458 0.00002 0.00000 0.00109 0.00109 0.46567 D47 -1.43418 -0.00001 0.00000 0.00082 0.00082 -1.43336 Item Value Threshold Converged? 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THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:34:24 2018.