Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5124. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.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 -3.79859 0.18068 -1.79452 C -2.40343 0.18068 -1.79452 C -1.70589 1.38843 -1.79452 C -2.40355 2.59694 -1.79572 C -3.79837 2.59686 -1.7962 C -4.49597 1.38865 -1.7952 H -0.60621 1.38851 -1.79388 H -1.85335 3.54908 -1.79578 H -4.34849 3.54914 -1.79715 H -5.59558 1.38883 -1.79538 C -1.63388 -1.15326 -1.79268 H -1.4705 -1.46938 -0.78358 H -0.69158 -1.02209 -2.28234 C -4.52441 -1.22158 -1.8989 H -4.23076 -1.80253 -1.04968 H -5.57544 -1.02665 -1.85151 O -2.61297 -2.13368 -2.58103 S -4.02663 -1.99498 -3.08383 O -4.48479 -2.54591 -4.36691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,14) 1.5824 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,17) 1.5942 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,18) 1.5 estimate D2E/DX2 ! ! R19 R(17,18) 1.5068 estimate D2E/DX2 ! ! R20 R(18,19) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,14) 117.3019 estimate D2E/DX2 ! ! A3 A(6,1,14) 122.553 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(2,11,17) 103.0155 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,17) 112.2383 estimate D2E/DX2 ! ! A24 A(13,11,17) 112.9521 estimate D2E/DX2 ! ! A25 A(1,14,15) 107.6317 estimate D2E/DX2 ! ! A26 A(1,14,16) 106.6297 estimate D2E/DX2 ! ! A27 A(1,14,18) 110.9032 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,18) 104.8296 estimate D2E/DX2 ! ! A30 A(16,14,18) 117.0578 estimate D2E/DX2 ! ! A31 A(11,17,18) 133.2049 estimate D2E/DX2 ! ! A32 A(14,18,17) 95.463 estimate D2E/DX2 ! ! A33 A(14,18,19) 141.217 estimate D2E/DX2 ! ! A34 A(17,18,19) 123.32 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9532 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 175.7428 estimate D2E/DX2 ! ! D4 D(14,1,2,11) -4.3363 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -175.4625 estimate D2E/DX2 ! ! D8 D(14,1,6,10) 4.5118 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 60.7829 estimate D2E/DX2 ! ! D10 D(2,1,14,16) 178.1674 estimate D2E/DX2 ! ! D11 D(2,1,14,18) -53.3508 estimate D2E/DX2 ! ! D12 D(6,1,14,15) -123.6246 estimate D2E/DX2 ! ! D13 D(6,1,14,16) -6.2401 estimate D2E/DX2 ! ! D14 D(6,1,14,18) 122.2416 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 179.9619 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -179.9777 estimate D2E/DX2 ! ! D18 D(11,2,3,7) 0.041 estimate D2E/DX2 ! ! D19 D(1,2,11,12) -89.0261 estimate D2E/DX2 ! ! D20 D(1,2,11,13) 150.9739 estimate D2E/DX2 ! ! D21 D(1,2,11,17) 30.5597 estimate D2E/DX2 ! ! D22 D(3,2,11,12) 90.8948 estimate D2E/DX2 ! ! D23 D(3,2,11,13) -29.1052 estimate D2E/DX2 ! ! D24 D(3,2,11,17) -149.5194 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D26 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -179.9846 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.0151 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(2,11,17,18) -8.0793 estimate D2E/DX2 ! ! D38 D(12,11,17,18) 109.5745 estimate D2E/DX2 ! ! D39 D(13,11,17,18) -126.0764 estimate D2E/DX2 ! ! D40 D(1,14,18,17) 64.2007 estimate D2E/DX2 ! ! D41 D(1,14,18,19) -115.7993 estimate D2E/DX2 ! ! D42 D(15,14,18,17) -51.682 estimate D2E/DX2 ! ! D43 D(15,14,18,19) 128.318 estimate D2E/DX2 ! ! D44 D(16,14,18,17) -173.178 estimate D2E/DX2 ! ! D45 D(16,14,18,19) 6.822 estimate D2E/DX2 ! ! D46 D(11,17,18,14) -38.3413 estimate D2E/DX2 ! ! D47 D(11,17,18,19) 141.6587 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 -3.798590 0.180675 -1.794519 2 6 0 -2.403430 0.180675 -1.794519 3 6 0 -1.705892 1.388426 -1.794519 4 6 0 -2.403546 2.596935 -1.795718 5 6 0 -3.798371 2.596857 -1.796197 6 6 0 -4.495972 1.388651 -1.795201 7 1 0 -0.606212 1.388506 -1.793885 8 1 0 -1.853346 3.549078 -1.795777 9 1 0 -4.348493 3.549138 -1.797150 10 1 0 -5.595576 1.388834 -1.795381 11 6 0 -1.633878 -1.153261 -1.792677 12 1 0 -1.470501 -1.469378 -0.783580 13 1 0 -0.691580 -1.022086 -2.282339 14 6 0 -4.524410 -1.221581 -1.898901 15 1 0 -4.230764 -1.802529 -1.049682 16 1 0 -5.575436 -1.026649 -1.851513 17 8 0 -2.612971 -2.133682 -2.581030 18 16 0 -4.026625 -1.994978 -3.083834 19 8 0 -4.484789 -2.545910 -4.366910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 3.413229 2.165375 1.099680 2.165806 3.413209 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 2.542709 1.540000 2.542708 3.828364 4.329946 12 H 3.027321 2.148263 3.040470 4.293007 4.793605 13 H 3.367212 2.148263 2.660332 4.032982 4.794292 14 C 1.582414 2.544755 3.842796 4.369186 3.888207 15 H 2.162095 2.797683 4.136660 4.821886 4.483174 16 H 2.148968 3.394481 4.561711 4.816053 4.036188 17 O 2.716716 2.453316 3.721108 4.799929 4.939549 18 S 2.539252 3.005090 4.300647 5.037787 4.774417 19 O 3.810818 4.287601 5.460629 6.114855 5.790319 6 7 8 9 10 6 C 0.000000 7 H 3.889760 0.000000 8 H 3.413344 2.494678 0.000000 9 H 2.165516 4.321228 2.495147 0.000000 10 H 1.099604 4.989364 4.320988 2.494420 0.000000 11 C 3.827912 2.741656 4.707459 5.429707 4.707155 12 H 4.283128 3.152018 5.133812 5.873302 5.119508 13 H 4.530161 2.461063 4.741517 5.874054 5.486241 14 C 2.612447 4.709126 5.468493 4.775046 2.823541 15 H 3.287821 4.886095 5.903260 5.404897 3.550152 16 H 2.646146 5.525349 5.898673 4.737739 2.416219 17 O 4.070633 4.129466 5.786832 5.993409 4.682019 18 S 3.651001 4.981080 6.092519 5.700560 3.946125 19 O 4.700488 6.094542 7.119276 6.616030 4.829992 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.893290 3.260630 3.857125 0.000000 15 H 2.778023 2.793001 3.828101 1.070000 0.000000 16 H 3.944030 4.264620 4.902824 1.070000 1.747303 17 O 1.594161 2.231001 2.239778 2.225046 2.252097 18 S 2.846193 3.478677 3.565310 1.500000 2.053408 19 O 4.085810 4.804696 4.588672 2.801158 3.408980 16 17 18 19 16 H 0.000000 17 O 3.245600 0.000000 18 S 2.203428 1.506807 0.000000 19 O 3.134468 2.619733 1.469600 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 -0.540529 -0.498571 0.460882 2 6 0 -0.850394 0.825827 0.150360 3 6 0 -2.116977 1.150496 -0.335005 4 6 0 -3.074000 0.150352 -0.511170 5 6 0 -2.763984 -1.173776 -0.201149 6 6 0 -1.497289 -1.498234 0.285286 7 1 0 -2.361493 2.194470 -0.579190 8 1 0 -4.072570 0.406574 -0.893932 9 1 0 -3.518012 -1.962236 -0.339886 10 1 0 -1.253178 -2.542144 0.529807 11 6 0 0.205902 1.929365 0.345406 12 1 0 0.135996 2.318259 1.339778 13 1 0 0.033384 2.716627 -0.358409 14 6 0 0.944941 -0.810783 0.908023 15 1 0 1.141289 -0.247272 1.796169 16 1 0 0.983708 -1.856142 1.133016 17 8 0 1.579357 1.160251 0.093548 18 16 0 1.927393 -0.292945 -0.100259 19 8 0 2.948964 -0.758884 -1.048424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1540170 0.7311171 0.6059890 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 342.8242234987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869538690391E-01 A.U. after 24 cycles NFock= 23 Conv=0.31D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.17703 -1.10825 -1.05205 -1.00355 -0.98694 Alpha occ. eigenvalues -- -0.93953 -0.87673 -0.79262 -0.78471 -0.70482 Alpha occ. eigenvalues -- -0.64460 -0.62708 -0.61378 -0.57725 -0.55956 Alpha occ. eigenvalues -- -0.54478 -0.53663 -0.52157 -0.51997 -0.48804 Alpha occ. eigenvalues -- -0.46965 -0.46559 -0.44877 -0.41882 -0.40199 Alpha occ. eigenvalues -- -0.39249 -0.36908 -0.35926 -0.25138 Alpha virt. eigenvalues -- -0.01329 -0.00452 -0.00017 0.02934 0.08306 Alpha virt. eigenvalues -- 0.09374 0.12749 0.12966 0.14225 0.15595 Alpha virt. eigenvalues -- 0.16212 0.16904 0.17355 0.17708 0.18492 Alpha virt. eigenvalues -- 0.19325 0.19946 0.20984 0.21132 0.21332 Alpha virt. eigenvalues -- 0.21490 0.21818 0.22929 0.31942 0.33235 Alpha virt. eigenvalues -- 0.35166 0.35350 0.36317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.931026 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155810 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.196173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844216 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.104331 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868946 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.868024 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.722291 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.758289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.806359 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.569349 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.622093 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.665682 Mulliken charges: 1 1 C 0.068974 2 C -0.066540 3 C -0.155810 4 C -0.147815 5 C -0.130439 6 C -0.196173 7 H 0.154838 8 H 0.151779 9 H 0.150766 10 H 0.155784 11 C -0.104331 12 H 0.131054 13 H 0.131976 14 C -0.722291 15 H 0.241711 16 H 0.193641 17 O -0.569349 18 S 1.377907 19 O -0.665682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068974 2 C -0.066540 3 C -0.000972 4 C 0.003965 5 C 0.020327 6 C -0.040389 11 C 0.158699 14 C -0.286939 17 O -0.569349 18 S 1.377907 19 O -0.665682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0773 Y= -0.4993 Z= 2.6889 Tot= 4.9096 N-N= 3.428242234987D+02 E-N=-6.136503396754D+02 KE=-3.455114404341D+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 -0.015972386 -0.026437741 -0.000461481 2 6 0.018276428 -0.027251699 0.002352745 3 6 0.008356428 0.005717391 -0.000388863 4 6 0.007104184 0.005705538 0.000179901 5 6 -0.006351512 0.005105598 0.000613621 6 6 -0.012939166 -0.001084484 -0.000183651 7 1 -0.004988298 0.000248447 -0.000185258 8 1 -0.002531828 -0.004554638 -0.000033335 9 1 0.002363149 -0.004761800 0.000053735 10 1 0.005198040 0.000572620 0.000037558 11 6 -0.052662300 0.016521630 -0.018849681 12 1 -0.005096512 -0.015415001 0.006090367 13 1 0.005312035 -0.011617746 -0.013727363 14 6 -0.074090139 0.182727410 0.135947121 15 1 0.000038334 -0.011680143 0.038266542 16 1 -0.028617198 0.004565478 0.009600697 17 8 0.124659823 0.024859839 0.029632540 18 16 0.032403826 -0.181518870 -0.223536999 19 8 -0.000462908 0.038298172 0.034591803 ------------------------------------------------------------------- Cartesian Forces: Max 0.223536999 RMS 0.054640760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231769682 RMS 0.027847820 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 --- 0.00728 0.01096 0.01506 0.01522 0.02152 Eigenvalues --- 0.02154 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.03782 0.04261 0.05556 0.06949 0.07734 Eigenvalues --- 0.08274 0.10145 0.10488 0.11019 0.11350 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19812 Eigenvalues --- 0.21009 0.22000 0.22599 0.23784 0.24290 Eigenvalues --- 0.24588 0.25000 0.25022 0.27949 0.33709 Eigenvalues --- 0.33718 0.33718 0.33726 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40838 0.42176 0.45564 Eigenvalues --- 0.46424 0.46463 0.46496 0.70764 0.71799 Eigenvalues --- 0.87694 RFO step: Lambda=-1.17851592D-01 EMin= 7.28062365D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.04197985 RMS(Int)= 0.00150641 Iteration 2 RMS(Cart)= 0.00136783 RMS(Int)= 0.00075992 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00075991 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.02233 0.00000 0.02140 0.02188 2.65835 R2 2.63584 0.00263 0.00000 0.00352 0.00348 2.63932 R3 2.99033 -0.03580 0.00000 -0.06457 -0.06502 2.92530 R4 2.63562 0.00822 0.00000 0.01005 0.01013 2.64576 R5 2.91018 -0.00663 0.00000 -0.02416 -0.02325 2.88692 R6 2.63697 0.00180 0.00000 0.00200 0.00204 2.63902 R7 2.07809 -0.00499 0.00000 -0.00795 -0.00795 2.07014 R8 2.63584 0.00501 0.00000 0.00617 0.00612 2.64196 R9 2.07809 -0.00521 0.00000 -0.00831 -0.00831 2.06979 R10 2.63643 0.00022 0.00000 0.00045 0.00037 2.63679 R11 2.07825 -0.00531 0.00000 -0.00846 -0.00846 2.06979 R12 2.07795 -0.00520 0.00000 -0.00829 -0.00829 2.06966 R13 2.02201 0.00952 0.00000 0.01409 0.01409 2.03610 R14 2.02201 0.00954 0.00000 0.01412 0.01412 2.03612 R15 3.01253 -0.04509 0.00000 -0.10678 -0.10705 2.90547 R16 2.02201 0.03672 0.00000 0.05436 0.05436 2.07637 R17 2.02201 0.02937 0.00000 0.04347 0.04347 2.06548 R18 2.83459 0.23177 0.00000 0.20418 0.20442 3.03901 R19 2.84745 0.07559 0.00000 0.06348 0.06266 2.91012 R20 2.77714 -0.04441 0.00000 -0.03239 -0.03239 2.74475 A1 2.09437 0.00374 0.00000 0.00750 0.00772 2.10209 A2 2.04730 0.00283 0.00000 0.00861 0.00846 2.05576 A3 2.13895 -0.00632 0.00000 -0.01614 -0.01621 2.12275 A4 2.09455 -0.00970 0.00000 -0.01285 -0.01330 2.08125 A5 2.09406 0.02018 0.00000 0.02463 0.02568 2.11974 A6 2.09458 -0.01048 0.00000 -0.01176 -0.01249 2.08209 A7 2.09429 0.00312 0.00000 0.00419 0.00438 2.09868 A8 2.09462 -0.00130 0.00000 -0.00142 -0.00153 2.09309 A9 2.09427 -0.00182 0.00000 -0.00277 -0.00288 2.09139 A10 2.09429 0.00230 0.00000 0.00261 0.00267 2.09696 A11 2.09407 -0.00124 0.00000 -0.00154 -0.00158 2.09249 A12 2.09483 -0.00106 0.00000 -0.00107 -0.00111 2.09372 A13 2.09448 0.00127 0.00000 0.00116 0.00109 2.09557 A14 2.09459 -0.00029 0.00000 0.00033 0.00036 2.09496 A15 2.09411 -0.00098 0.00000 -0.00149 -0.00146 2.09266 A16 2.09440 -0.00073 0.00000 -0.00261 -0.00268 2.09172 A17 2.09453 0.00096 0.00000 0.00286 0.00288 2.09741 A18 2.09426 -0.00023 0.00000 -0.00025 -0.00023 2.09402 A19 1.91063 0.00001 0.00000 0.02692 0.02716 1.93779 A20 1.91063 0.00518 0.00000 0.01885 0.01844 1.92907 A21 1.79796 0.02788 0.00000 0.03942 0.04041 1.83837 A22 1.91063 0.00461 0.00000 0.01113 0.00950 1.92013 A23 1.95893 -0.00434 0.00000 -0.03586 -0.03741 1.92152 A24 1.97139 -0.03139 0.00000 -0.05535 -0.05589 1.91550 A25 1.87853 -0.00215 0.00000 -0.01463 -0.01525 1.86327 A26 1.86104 0.00784 0.00000 0.00625 0.00701 1.86805 A27 1.93563 -0.02260 0.00000 -0.02527 -0.02511 1.91051 A28 1.91063 -0.00900 0.00000 -0.02671 -0.02706 1.88357 A29 1.82962 0.00344 0.00000 0.01832 0.01856 1.84819 A30 2.04304 0.02059 0.00000 0.03736 0.03672 2.07977 A31 2.32486 -0.01300 0.00000 -0.02324 -0.02475 2.30011 A32 1.66614 -0.00416 0.00000 0.03815 0.03674 1.70289 A33 2.46470 -0.02586 0.00000 -0.07418 -0.07471 2.38999 A34 2.15234 0.03002 0.00000 0.03604 0.03492 2.18726 D1 0.00056 0.00974 0.00000 0.01541 0.01505 0.01561 D2 3.14078 0.01378 0.00000 0.03282 0.03239 -3.11002 D3 3.06729 0.01314 0.00000 0.01433 0.01397 3.08126 D4 -0.07568 0.01718 0.00000 0.03173 0.03130 -0.04438 D5 0.00026 -0.00674 0.00000 -0.01426 -0.01399 -0.01373 D6 3.14140 -0.00169 0.00000 -0.00465 -0.00456 3.13685 D7 -3.06240 -0.01076 0.00000 -0.01429 -0.01401 -3.07641 D8 0.07875 -0.00571 0.00000 -0.00467 -0.00458 0.07417 D9 1.06086 0.00945 0.00000 0.04967 0.04926 1.11013 D10 3.10961 0.00192 0.00000 0.01448 0.01395 3.12356 D11 -0.93115 0.01830 0.00000 0.04919 0.04830 -0.88284 D12 -2.15766 0.01342 0.00000 0.04968 0.04929 -2.10837 D13 -0.10891 0.00589 0.00000 0.01449 0.01398 -0.09493 D14 2.13352 0.02227 0.00000 0.04921 0.04833 2.18185 D15 -0.00099 -0.00620 0.00000 -0.00631 -0.00612 -0.00711 D16 3.14093 -0.00155 0.00000 0.00119 0.00120 -3.14106 D17 -3.14120 -0.01027 0.00000 -0.02375 -0.02311 3.11887 D18 0.00072 -0.00562 0.00000 -0.01625 -0.01579 -0.01508 D19 -1.55380 0.00919 0.00000 0.01751 0.01712 -1.53668 D20 2.63499 0.00036 0.00000 -0.02414 -0.02437 2.61063 D21 0.53337 0.01917 0.00000 0.00972 0.00946 0.54283 D22 1.58641 0.01323 0.00000 0.03492 0.03446 1.62088 D23 -0.50798 0.00440 0.00000 -0.00674 -0.00702 -0.51500 D24 -2.60961 0.02321 0.00000 0.02713 0.02680 -2.58280 D25 0.00060 -0.00032 0.00000 -0.00393 -0.00381 -0.00321 D26 -3.14153 0.00212 0.00000 0.00215 0.00210 -3.13943 D27 -3.14132 -0.00497 0.00000 -0.01143 -0.01112 3.13075 D28 -0.00026 -0.00253 0.00000 -0.00535 -0.00520 -0.00547 D29 0.00023 0.00332 0.00000 0.00509 0.00497 0.00520 D30 -3.14158 0.00109 0.00000 0.00355 0.00345 -3.13813 D31 -3.14083 0.00088 0.00000 -0.00099 -0.00095 3.14141 D32 0.00054 -0.00135 0.00000 -0.00253 -0.00246 -0.00192 D33 -0.00066 0.00021 0.00000 0.00401 0.00392 0.00326 D34 3.14138 -0.00485 0.00000 -0.00560 -0.00550 3.13589 D35 3.14116 0.00244 0.00000 0.00555 0.00543 -3.13660 D36 0.00001 -0.00261 0.00000 -0.00407 -0.00398 -0.00397 D37 -0.14101 0.00293 0.00000 -0.02137 -0.02242 -0.16343 D38 1.91244 0.01713 0.00000 0.01634 0.01445 1.92689 D39 -2.20045 -0.00475 0.00000 -0.04060 -0.03986 -2.24031 D40 1.12051 -0.01879 0.00000 -0.05637 -0.05676 1.06375 D41 -2.02108 0.00370 0.00000 0.03056 0.02890 -1.99218 D42 -0.90202 -0.00733 0.00000 -0.03723 -0.03691 -0.93893 D43 2.23957 0.01516 0.00000 0.04970 0.04876 2.28833 D44 -3.02253 -0.01123 0.00000 -0.04016 -0.04021 -3.06273 D45 0.11907 0.01126 0.00000 0.04677 0.04546 0.16452 D46 -0.66918 0.01779 0.00000 0.05780 0.05970 -0.60948 D47 2.47241 0.00093 0.00000 -0.00736 -0.01196 2.46045 Item Value Threshold Converged? Maximum Force 0.231770 0.000450 NO RMS Force 0.027848 0.000300 NO Maximum Displacement 0.193624 0.001800 NO RMS Displacement 0.042607 0.001200 NO Predicted change in Energy=-6.173924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816766 0.176188 -1.785917 2 6 0 -2.410112 0.161061 -1.789074 3 6 0 -1.712973 1.375228 -1.786924 4 6 0 -2.408926 2.585961 -1.790281 5 6 0 -3.806946 2.592200 -1.799698 6 6 0 -4.511434 1.387772 -1.799497 7 1 0 -0.617507 1.376421 -1.789846 8 1 0 -1.857678 3.532413 -1.790631 9 1 0 -4.350855 3.542871 -1.805599 10 1 0 -5.606631 1.394371 -1.801468 11 6 0 -1.627101 -1.150442 -1.815590 12 1 0 -1.456356 -1.519011 -0.817634 13 1 0 -0.687351 -1.019168 -2.326058 14 6 0 -4.553259 -1.182730 -1.870999 15 1 0 -4.291130 -1.742553 -0.962610 16 1 0 -5.624600 -0.968913 -1.836877 17 8 0 -2.510510 -2.135545 -2.598598 18 16 0 -3.963223 -2.036018 -3.099814 19 8 0 -4.447026 -2.532379 -4.376214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406738 0.000000 3 C 2.421496 1.400075 0.000000 4 C 2.790885 2.424901 1.396509 0.000000 5 C 2.416072 2.803872 2.421964 1.398065 0.000000 6 C 1.396669 2.433204 2.798517 2.419975 1.395331 7 H 3.416992 2.165765 1.095471 2.161520 3.413318 8 H 3.886167 3.416314 2.162036 1.095284 2.164192 9 H 3.408841 3.899153 3.414300 2.164948 1.095284 10 H 2.165139 3.426213 3.893732 3.412525 2.161866 11 C 2.560363 1.527694 2.527292 3.817407 4.331207 12 H 3.063136 2.162403 3.063004 4.324838 4.836505 13 H 3.393209 2.156200 2.660019 4.030860 4.801137 14 C 1.548005 2.530921 3.823276 4.336785 3.848658 15 H 2.141126 2.800895 4.128794 4.792052 4.441310 16 H 2.140588 3.407647 4.560517 4.793731 3.998346 17 O 2.776844 2.437172 3.690583 4.791274 4.966947 18 S 2.577136 2.992883 4.292308 5.049099 4.809899 19 O 3.800421 4.254048 5.426680 6.085910 5.771434 6 7 8 9 10 6 C 0.000000 7 H 3.893955 0.000000 8 H 3.412035 2.487233 0.000000 9 H 2.161082 4.316439 2.493244 0.000000 10 H 1.095219 4.989170 4.315784 2.488583 0.000000 11 C 3.842156 2.721210 4.688595 5.426428 4.723657 12 H 4.329774 3.167395 5.159909 5.914123 5.165317 13 H 4.549092 2.455860 4.730036 5.874040 5.504515 14 C 2.571837 4.695315 5.431868 4.730386 2.784938 15 H 3.247745 4.889563 5.867927 5.352560 3.503501 16 H 2.606626 5.529357 5.869734 4.688240 2.363617 17 O 4.129894 4.070804 5.762356 6.021638 4.762529 18 S 3.703201 4.955257 6.095466 5.740144 4.019212 19 O 4.691610 6.052540 7.083196 6.597422 4.836669 11 12 13 14 15 11 C 0.000000 12 H 1.077457 0.000000 13 H 1.077469 1.765377 0.000000 14 C 2.926860 3.288384 3.896033 0.000000 15 H 2.859234 2.847267 3.920395 1.098765 0.000000 16 H 4.001676 4.326167 4.961679 1.093003 1.772288 17 O 1.537511 2.159441 2.155106 2.368560 2.449797 18 S 2.809082 3.429289 3.516251 1.608176 2.182038 19 O 4.051977 4.757574 4.541817 2.847620 3.507253 16 17 18 19 16 H 0.000000 17 O 3.411570 0.000000 18 S 2.343907 1.539967 0.000000 19 O 3.206142 2.658475 1.452458 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 -0.552337 -0.527310 0.467874 2 6 0 -0.820964 0.821992 0.174385 3 6 0 -2.084074 1.177477 -0.313868 4 6 0 -3.061326 0.200219 -0.514322 5 6 0 -2.782142 -1.140256 -0.231889 6 6 0 -1.527312 -1.504952 0.257343 7 1 0 -2.305111 2.224885 -0.546541 8 1 0 -4.046849 0.484532 -0.898454 9 1 0 -3.548937 -1.905602 -0.392876 10 1 0 -1.311939 -2.554771 0.483173 11 6 0 0.241552 1.904346 0.357199 12 1 0 0.223312 2.298586 1.359773 13 1 0 0.096685 2.700081 -0.354672 14 6 0 0.879408 -0.894594 0.927797 15 1 0 1.048564 -0.376030 1.881611 16 1 0 0.886777 -1.969878 1.123667 17 8 0 1.584367 1.205228 0.088836 18 16 0 1.948231 -0.278666 -0.103939 19 8 0 2.919255 -0.788315 -1.056307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1106942 0.7324333 0.6050458 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 341.9558282953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.007961 0.001239 0.005829 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.197462657479E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0006 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 -0.005764279 -0.023684278 -0.002967118 2 6 0.009590781 -0.011687050 0.001959267 3 6 0.003116284 0.002307531 -0.000545205 4 6 0.003295774 0.002874345 -0.000025146 5 6 -0.002225316 0.003233890 0.000706244 6 6 -0.006218405 0.000588003 0.001045618 7 1 -0.003023964 0.000218514 0.000081785 8 1 -0.001633699 -0.002787226 0.000091027 9 1 0.001570390 -0.002710090 -0.000050871 10 1 0.003280389 0.000202243 -0.000228853 11 6 -0.043515413 0.007368139 -0.017061069 12 1 -0.003301122 -0.010876245 0.005030352 13 1 0.005479969 -0.007398982 -0.009596065 14 6 -0.039511001 0.116245466 0.077376414 15 1 -0.003276591 -0.005786460 0.014461462 16 1 -0.010742612 -0.003075625 0.001600491 17 8 0.084406524 0.029795266 0.028719228 18 16 0.010935427 -0.127923716 -0.125309894 19 8 -0.002463135 0.033096277 0.024712332 ------------------------------------------------------------------- Cartesian Forces: Max 0.127923716 RMS 0.034466937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125431318 RMS 0.016194670 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.72D-02 DEPred=-6.17D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0579D+00 Trust test= 1.09D+00 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07497602 RMS(Int)= 0.01984596 Iteration 2 RMS(Cart)= 0.02601319 RMS(Int)= 0.00450745 Iteration 3 RMS(Cart)= 0.00023468 RMS(Int)= 0.00450436 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00450436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65835 0.00706 0.04376 0.00000 0.04703 2.70538 R2 2.63932 0.00253 0.00695 0.00000 0.00671 2.64603 R3 2.92530 -0.02350 -0.13005 0.00000 -0.13260 2.79271 R4 2.64576 0.00290 0.02027 0.00000 0.02081 2.66656 R5 2.88692 -0.00723 -0.04651 0.00000 -0.04110 2.84582 R6 2.63902 -0.00039 0.00409 0.00000 0.00437 2.64339 R7 2.07014 -0.00302 -0.01591 0.00000 -0.01591 2.05423 R8 2.64196 0.00062 0.01225 0.00000 0.01198 2.65394 R9 2.06979 -0.00323 -0.01662 0.00000 -0.01662 2.05317 R10 2.63679 0.00036 0.00073 0.00000 0.00020 2.63699 R11 2.06979 -0.00313 -0.01692 0.00000 -0.01692 2.05286 R12 2.06966 -0.00328 -0.01657 0.00000 -0.01657 2.05309 R13 2.03610 0.00786 0.02818 0.00000 0.02818 2.06428 R14 2.03612 0.00842 0.02823 0.00000 0.02823 2.06435 R15 2.90547 -0.03706 -0.21411 0.00000 -0.21554 2.68994 R16 2.07637 0.01412 0.10872 0.00000 0.10872 2.18508 R17 2.06548 0.00998 0.08694 0.00000 0.08694 2.15241 R18 3.03901 0.12543 0.40884 0.00000 0.40935 3.44836 R19 2.91012 0.04993 0.12533 0.00000 0.12057 3.03069 R20 2.74475 -0.03221 -0.06479 0.00000 -0.06479 2.67996 A1 2.10209 -0.00026 0.01545 0.00000 0.01681 2.11891 A2 2.05576 0.00404 0.01691 0.00000 0.01575 2.07151 A3 2.12275 -0.00361 -0.03241 0.00000 -0.03260 2.09015 A4 2.08125 -0.00304 -0.02660 0.00000 -0.02935 2.05190 A5 2.11974 0.00847 0.05136 0.00000 0.05747 2.17720 A6 2.08209 -0.00546 -0.02497 0.00000 -0.02904 2.05305 A7 2.09868 0.00201 0.00877 0.00000 0.00999 2.10867 A8 2.09309 -0.00077 -0.00306 0.00000 -0.00377 2.08932 A9 2.09139 -0.00126 -0.00576 0.00000 -0.00639 2.08500 A10 2.09696 0.00042 0.00534 0.00000 0.00579 2.10275 A11 2.09249 -0.00020 -0.00316 0.00000 -0.00342 2.08906 A12 2.09372 -0.00022 -0.00221 0.00000 -0.00247 2.09126 A13 2.09557 0.00029 0.00219 0.00000 0.00180 2.09737 A14 2.09496 -0.00016 0.00073 0.00000 0.00092 2.09587 A15 2.09266 -0.00013 -0.00292 0.00000 -0.00273 2.08993 A16 2.09172 0.00053 -0.00536 0.00000 -0.00578 2.08594 A17 2.09741 -0.00002 0.00575 0.00000 0.00584 2.10325 A18 2.09402 -0.00053 -0.00046 0.00000 -0.00034 2.09368 A19 1.93779 0.00044 0.05432 0.00000 0.05510 1.99289 A20 1.92907 0.00259 0.03688 0.00000 0.03436 1.96343 A21 1.83837 0.02013 0.08081 0.00000 0.08553 1.92390 A22 1.92013 0.00253 0.01899 0.00000 0.00943 1.92955 A23 1.92152 -0.00631 -0.07482 0.00000 -0.08273 1.83879 A24 1.91550 -0.01926 -0.11177 0.00000 -0.11418 1.80132 A25 1.86327 0.00076 -0.03051 0.00000 -0.03410 1.82917 A26 1.86805 0.00714 0.01402 0.00000 0.01930 1.88735 A27 1.91051 -0.00863 -0.05022 0.00000 -0.05067 1.85984 A28 1.88357 -0.00443 -0.05412 0.00000 -0.05620 1.82737 A29 1.84819 -0.00096 0.03713 0.00000 0.03920 1.88739 A30 2.07977 0.00562 0.07344 0.00000 0.06951 2.14928 A31 2.30011 -0.00647 -0.04950 0.00000 -0.05773 2.24238 A32 1.70289 -0.00821 0.07348 0.00000 0.06355 1.76643 A33 2.38999 -0.02412 -0.14941 0.00000 -0.14983 2.24016 A34 2.18726 0.03078 0.06984 0.00000 0.05892 2.24618 D1 0.01561 0.00481 0.03010 0.00000 0.02799 0.04360 D2 -3.11002 0.00708 0.06478 0.00000 0.06215 -3.04787 D3 3.08126 0.00704 0.02793 0.00000 0.02609 3.10735 D4 -0.04438 0.00931 0.06261 0.00000 0.06026 0.01588 D5 -0.01373 -0.00337 -0.02798 0.00000 -0.02631 -0.04004 D6 3.13685 -0.00079 -0.00911 0.00000 -0.00852 3.12833 D7 -3.07641 -0.00603 -0.02802 0.00000 -0.02656 -3.10297 D8 0.07417 -0.00345 -0.00915 0.00000 -0.00877 0.06540 D9 1.11013 0.00415 0.09853 0.00000 0.09578 1.20591 D10 3.12356 0.00284 0.02791 0.00000 0.02439 -3.13523 D11 -0.88284 0.00909 0.09661 0.00000 0.09051 -0.79233 D12 -2.10837 0.00657 0.09858 0.00000 0.09615 -2.01222 D13 -0.09493 0.00526 0.02796 0.00000 0.02476 -0.07017 D14 2.18185 0.01151 0.09666 0.00000 0.09088 2.27273 D15 -0.00711 -0.00304 -0.01224 0.00000 -0.01121 -0.01832 D16 -3.14106 -0.00082 0.00239 0.00000 0.00229 -3.13877 D17 3.11887 -0.00514 -0.04622 0.00000 -0.04209 3.07678 D18 -0.01508 -0.00292 -0.03159 0.00000 -0.02858 -0.04366 D19 -1.53668 0.00497 0.03424 0.00000 0.03188 -1.50480 D20 2.61063 -0.00034 -0.04873 0.00000 -0.04976 2.56086 D21 0.54283 0.00960 0.01892 0.00000 0.01799 0.56081 D22 1.62088 0.00722 0.06893 0.00000 0.06607 1.68695 D23 -0.51500 0.00192 -0.01404 0.00000 -0.01557 -0.53058 D24 -2.58280 0.01185 0.05361 0.00000 0.05217 -2.53063 D25 -0.00321 -0.00016 -0.00762 0.00000 -0.00678 -0.00999 D26 -3.13943 0.00099 0.00421 0.00000 0.00399 -3.13544 D27 3.13075 -0.00238 -0.02223 0.00000 -0.02024 3.11051 D28 -0.00547 -0.00123 -0.01041 0.00000 -0.00947 -0.01494 D29 0.00520 0.00167 0.00994 0.00000 0.00922 0.01441 D30 -3.13813 0.00056 0.00690 0.00000 0.00625 -3.13189 D31 3.14141 0.00052 -0.00190 0.00000 -0.00157 3.13984 D32 -0.00192 -0.00059 -0.00493 0.00000 -0.00454 -0.00646 D33 0.00326 0.00011 0.00784 0.00000 0.00719 0.01045 D34 3.13589 -0.00247 -0.01100 0.00000 -0.01047 3.12542 D35 -3.13660 0.00121 0.01086 0.00000 0.01014 -3.12645 D36 -0.00397 -0.00136 -0.00797 0.00000 -0.00751 -0.01149 D37 -0.16343 0.00003 -0.04484 0.00000 -0.05083 -0.21426 D38 1.92689 0.00887 0.02890 0.00000 0.01678 1.94367 D39 -2.24031 -0.00447 -0.07971 0.00000 -0.07454 -2.31485 D40 1.06375 -0.01404 -0.11352 0.00000 -0.11524 0.94851 D41 -1.99218 0.00572 0.05781 0.00000 0.04658 -1.94559 D42 -0.93893 -0.01031 -0.07382 0.00000 -0.07092 -1.00985 D43 2.28833 0.00945 0.09751 0.00000 0.09091 2.37923 D44 -3.06273 -0.00744 -0.08041 0.00000 -0.07989 3.14056 D45 0.16452 0.01232 0.09091 0.00000 0.08194 0.24646 D46 -0.60948 0.01365 0.11940 0.00000 0.12784 -0.48165 D47 2.46045 -0.00628 -0.02393 0.00000 -0.04921 2.41124 Item Value Threshold Converged? Maximum Force 0.125431 0.000450 NO RMS Force 0.016195 0.000300 NO Maximum Displacement 0.392627 0.001800 NO RMS Displacement 0.087053 0.001200 NO Predicted change in Energy=-3.122119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.857743 0.166854 -1.771446 2 6 0 -2.427047 0.116359 -1.781564 3 6 0 -1.730278 1.343396 -1.774207 4 6 0 -2.420999 2.559774 -1.779636 5 6 0 -3.825012 2.581582 -1.804642 6 6 0 -4.545048 1.386264 -1.806953 7 1 0 -0.643273 1.345757 -1.784160 8 1 0 -1.866052 3.493850 -1.779619 9 1 0 -4.354752 3.529902 -1.817843 10 1 0 -5.631287 1.407215 -1.811106 11 6 0 -1.613425 -1.148358 -1.861452 12 1 0 -1.422027 -1.619174 -0.894512 13 1 0 -0.680284 -1.010941 -2.412560 14 6 0 -4.612809 -1.102475 -1.823213 15 1 0 -4.415091 -1.605750 -0.801136 16 1 0 -5.724436 -0.854438 -1.813039 17 8 0 -2.302741 -2.129487 -2.628556 18 16 0 -3.829662 -2.121066 -3.118985 19 8 0 -4.358418 -2.501537 -4.378699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431623 0.000000 3 C 2.431125 1.411085 0.000000 4 C 2.791124 2.443424 1.398821 0.000000 5 C 2.415178 2.834107 2.433503 1.404404 0.000000 6 C 1.400218 2.469662 2.815287 2.426820 1.395436 7 H 3.423857 2.166397 1.087053 2.152712 3.413377 8 H 3.877603 3.423765 2.154742 1.086491 2.161107 9 H 3.399892 3.920413 3.416222 2.163795 1.086329 10 H 2.164607 3.454611 3.901705 3.411060 2.154486 11 C 2.602854 1.505945 2.496018 3.795934 4.336680 12 H 3.145095 2.192944 3.105754 4.386913 4.924330 13 H 3.448837 2.172589 2.655727 4.022523 4.813013 14 C 1.477836 2.502968 3.780698 4.268255 3.767393 15 H 2.096249 2.806994 4.105186 4.720748 4.346144 16 H 2.128217 3.437472 4.559088 4.750859 3.926081 17 O 2.902732 2.403470 3.621953 4.766951 5.018995 18 S 2.655414 2.960083 4.268294 5.068377 4.882869 19 O 3.764140 4.162773 5.336104 6.010457 5.722621 6 7 8 9 10 6 C 0.000000 7 H 3.902052 0.000000 8 H 3.408766 2.471742 0.000000 9 H 2.152095 4.306588 2.489255 0.000000 10 H 1.086449 4.988465 4.304885 2.476972 0.000000 11 C 3.875783 2.677271 4.649797 5.422443 4.762006 12 H 4.429274 3.191982 5.208031 5.997200 5.264698 13 H 4.588001 2.439321 4.701043 5.871513 5.542712 14 C 2.489715 4.663967 5.354697 4.639563 2.708503 15 H 3.159225 4.889207 5.784544 5.235672 3.402518 16 H 2.532141 5.537139 5.813420 4.593309 2.263570 17 O 4.250115 3.942608 5.703797 6.074264 4.925008 18 S 3.812423 4.894251 6.097289 5.822553 4.171949 19 O 4.665158 5.944376 6.993694 6.552576 4.846758 11 12 13 14 15 11 C 0.000000 12 H 1.092370 0.000000 13 H 1.092408 1.795717 0.000000 14 C 2.999979 3.363117 3.977495 0.000000 15 H 3.030315 2.994550 4.110872 1.156295 0.000000 16 H 4.121790 4.465338 5.082066 1.139009 1.817362 17 O 1.423453 2.010717 1.982464 2.653252 2.841793 18 S 2.727500 3.316154 3.413208 1.824794 2.445547 19 O 3.962652 4.641176 4.429023 2.924482 3.688441 16 17 18 19 16 H 0.000000 17 O 3.741500 0.000000 18 S 2.626787 1.603770 0.000000 19 O 3.340891 2.725294 1.418175 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 -0.580319 -0.589201 0.473880 2 6 0 -0.750884 0.809785 0.222304 3 6 0 -2.003773 1.237421 -0.266120 4 6 0 -3.028261 0.317743 -0.513746 5 6 0 -2.823520 -1.053720 -0.291208 6 6 0 -1.598245 -1.509817 0.196561 7 1 0 -2.170550 2.291756 -0.471660 8 1 0 -3.983964 0.666440 -0.895198 9 1 0 -3.620634 -1.763295 -0.494238 10 1 0 -1.448650 -2.569867 0.381727 11 6 0 0.327768 1.848396 0.382517 12 1 0 0.418023 2.247287 1.395440 13 1 0 0.237329 2.660260 -0.342778 14 6 0 0.735600 -1.070222 0.943959 15 1 0 0.836938 -0.651904 2.017159 16 1 0 0.672883 -2.199501 1.078632 17 8 0 1.600884 1.285966 0.084071 18 16 0 1.990479 -0.258470 -0.103042 19 8 0 2.841712 -0.846961 -1.072733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0308105 0.7369919 0.6035775 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 340.7373745351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.017595 0.002365 0.014335 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.275994088929E-01 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 0.9992 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 0.021046932 -0.007988133 -0.007778968 2 6 -0.006403289 0.019247987 0.002270549 3 6 -0.007519203 -0.003705599 -0.000993393 4 6 -0.003795346 -0.002709299 -0.000504820 5 6 0.005671400 -0.000619098 0.000981320 6 6 0.006524737 0.004962319 0.003131189 7 1 0.001010746 0.000109779 0.000576223 8 1 0.000210934 0.000763751 0.000334021 9 1 0.000016210 0.001438751 -0.000275887 10 1 -0.000606766 -0.000381642 -0.000734797 11 6 -0.010772597 0.008773916 0.000363028 12 1 0.000987110 0.000062700 0.007292859 13 1 0.009376838 0.003811393 -0.000425140 14 6 -0.011934859 0.023383729 0.032160876 15 1 -0.006704224 -0.000325837 -0.022421659 16 1 0.017273747 -0.015832364 -0.008640917 17 8 0.006332537 0.004449931 -0.001214254 18 16 -0.012154765 -0.058178888 -0.003403362 19 8 -0.008560143 0.022736604 -0.000716867 ------------------------------------------------------------------- Cartesian Forces: Max 0.058178888 RMS 0.012307645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024956713 RMS 0.007141507 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 --- 0.00653 0.01120 0.01512 0.01589 0.02152 Eigenvalues --- 0.02154 0.02155 0.02156 0.02156 0.02157 Eigenvalues --- 0.03708 0.04214 0.05093 0.06453 0.06820 Eigenvalues --- 0.08448 0.10075 0.10935 0.11782 0.12031 Eigenvalues --- 0.15994 0.15996 0.15998 0.16000 0.19307 Eigenvalues --- 0.21662 0.21999 0.22580 0.22771 0.23819 Eigenvalues --- 0.24528 0.24796 0.26993 0.27898 0.33558 Eigenvalues --- 0.33711 0.33718 0.33723 0.34884 0.37230 Eigenvalues --- 0.37230 0.38000 0.40843 0.41305 0.42387 Eigenvalues --- 0.45910 0.46431 0.46465 0.46603 0.71353 Eigenvalues --- 0.87503 RFO step: Lambda=-2.66270803D-02 EMin= 6.52667575D-03 Quartic linear search produced a step of -0.00026. Iteration 1 RMS(Cart)= 0.04644407 RMS(Int)= 0.00578873 Iteration 2 RMS(Cart)= 0.00454361 RMS(Int)= 0.00406036 Iteration 3 RMS(Cart)= 0.00003328 RMS(Int)= 0.00406029 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00406029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70538 -0.01694 -0.00001 -0.03383 -0.03538 2.67000 R2 2.64603 0.00392 0.00000 0.00901 0.00874 2.65476 R3 2.79271 0.01202 0.00003 0.02863 0.02638 2.81909 R4 2.66656 -0.00654 -0.00001 -0.01166 -0.01165 2.65492 R5 2.84582 -0.00320 0.00001 -0.02639 -0.02561 2.82022 R6 2.64339 -0.00493 0.00000 -0.00962 -0.00934 2.63405 R7 2.05423 0.00101 0.00000 0.00064 0.00064 2.05488 R8 2.65394 -0.00839 0.00000 -0.01421 -0.01395 2.63999 R9 2.05317 0.00076 0.00000 -0.00010 -0.00010 2.05307 R10 2.63699 0.00018 0.00000 0.00171 0.00170 2.63869 R11 2.05286 0.00125 0.00000 0.00117 0.00118 2.05404 R12 2.05309 0.00060 0.00000 -0.00054 -0.00053 2.05256 R13 2.06428 0.00660 -0.00001 0.01989 0.01988 2.08417 R14 2.06435 0.00870 -0.00001 0.02506 0.02506 2.08941 R15 2.68994 0.01760 0.00006 0.03652 0.03675 2.72669 R16 2.18508 -0.02082 -0.00003 -0.03735 -0.03738 2.14770 R17 2.15241 -0.02038 -0.00002 -0.03906 -0.03909 2.11333 R18 3.44836 0.00527 -0.00011 0.06112 0.06264 3.51100 R19 3.03069 0.01539 -0.00003 0.03954 0.03999 3.07068 R20 2.67996 -0.00227 0.00002 -0.01123 -0.01121 2.66875 A1 2.11891 -0.00816 0.00000 -0.02964 -0.02842 2.09048 A2 2.07151 0.00677 0.00000 0.02849 0.02429 2.09581 A3 2.09015 0.00149 0.00001 0.00306 0.00573 2.09588 A4 2.05190 0.00687 0.00001 0.02307 0.02294 2.07483 A5 2.17720 -0.00668 -0.00002 -0.02906 -0.02994 2.14726 A6 2.05305 -0.00018 0.00001 0.00585 0.00687 2.05992 A7 2.10867 0.00179 0.00000 0.00362 0.00343 2.11210 A8 2.08932 -0.00078 0.00000 -0.00099 -0.00090 2.08842 A9 2.08500 -0.00100 0.00000 -0.00250 -0.00241 2.08259 A10 2.10275 -0.00277 0.00000 -0.01046 -0.01038 2.09237 A11 2.08906 0.00160 0.00000 0.00630 0.00625 2.09532 A12 2.09126 0.00118 0.00000 0.00422 0.00418 2.09543 A13 2.09737 -0.00158 0.00000 -0.00295 -0.00316 2.09421 A14 2.09587 0.00006 0.00000 -0.00215 -0.00204 2.09383 A15 2.08993 0.00152 0.00000 0.00510 0.00521 2.09514 A16 2.08594 0.00388 0.00000 0.01646 0.01571 2.10165 A17 2.10325 -0.00232 0.00000 -0.00986 -0.00949 2.09377 A18 2.09368 -0.00155 0.00000 -0.00657 -0.00619 2.08749 A19 1.99289 -0.00248 -0.00001 -0.01585 -0.01401 1.97888 A20 1.96343 -0.00501 -0.00001 -0.01834 -0.02060 1.94283 A21 1.92390 0.00694 -0.00002 0.03611 0.03509 1.95898 A22 1.92955 0.00028 0.00000 -0.01085 -0.01137 1.91819 A23 1.83879 -0.00108 0.00002 -0.00091 -0.00042 1.83837 A24 1.80132 0.00233 0.00003 0.01551 0.01588 1.81720 A25 1.82917 0.00557 0.00001 0.06636 0.06277 1.89194 A26 1.88735 0.00680 -0.00001 0.04371 0.04572 1.93307 A27 1.85984 0.00836 0.00001 0.04025 0.04451 1.90436 A28 1.82737 0.00252 0.00001 0.00818 0.00279 1.83016 A29 1.88739 -0.00581 -0.00001 -0.04279 -0.04563 1.84176 A30 2.14928 -0.01474 -0.00002 -0.09206 -0.09601 2.05327 A31 2.24238 0.00086 0.00002 0.01901 0.01989 2.26228 A32 1.76643 -0.01137 -0.00002 -0.02816 -0.03544 1.73099 A33 2.24016 -0.01885 0.00004 -0.11507 -0.12095 2.11921 A34 2.24618 0.02496 -0.00002 0.07727 0.05126 2.29744 D1 0.04360 -0.00096 -0.00001 -0.00364 -0.00406 0.03954 D2 -3.04787 -0.00128 -0.00002 -0.00048 -0.00102 -3.04889 D3 3.10735 0.00056 -0.00001 0.02498 0.02542 3.13277 D4 0.01588 0.00024 -0.00002 0.02814 0.02846 0.04434 D5 -0.04004 0.00075 0.00001 0.00256 0.00290 -0.03714 D6 3.12833 0.00039 0.00000 0.00135 0.00153 3.12986 D7 -3.10297 -0.00101 0.00001 -0.02746 -0.02740 -3.13036 D8 0.06540 -0.00137 0.00000 -0.02867 -0.02876 0.03664 D9 1.20591 -0.00356 -0.00003 0.00297 0.00124 1.20715 D10 -3.13523 0.00462 -0.00001 0.06034 0.05807 -3.07716 D11 -0.79233 -0.00306 -0.00002 0.00438 0.00206 -0.79027 D12 -2.01222 -0.00251 -0.00003 0.02958 0.02925 -1.98296 D13 -0.07017 0.00566 -0.00001 0.08696 0.08609 0.01591 D14 2.27273 -0.00201 -0.00002 0.03099 0.03007 2.30280 D15 -0.01832 0.00043 0.00000 0.00247 0.00277 -0.01555 D16 -3.13877 -0.00020 0.00000 -0.00468 -0.00454 3.13988 D17 3.07678 0.00052 0.00001 -0.00154 -0.00123 3.07555 D18 -0.04366 -0.00011 0.00001 -0.00869 -0.00854 -0.05221 D19 -1.50480 -0.00278 -0.00001 -0.01640 -0.01654 -1.52134 D20 2.56086 0.00334 0.00001 0.02836 0.02751 2.58837 D21 0.56081 -0.00088 0.00000 -0.00243 -0.00156 0.55925 D22 1.68695 -0.00328 -0.00002 -0.01369 -0.01396 1.67298 D23 -0.53058 0.00284 0.00000 0.03107 0.03009 -0.50048 D24 -2.53063 -0.00139 -0.00001 0.00028 0.00102 -2.52960 D25 -0.00999 -0.00010 0.00000 -0.00151 -0.00144 -0.01144 D26 -3.13544 -0.00041 0.00000 -0.00506 -0.00513 -3.14057 D27 3.11051 0.00053 0.00001 0.00564 0.00586 3.11637 D28 -0.01494 0.00022 0.00000 0.00209 0.00217 -0.01277 D29 0.01441 -0.00023 0.00000 0.00008 -0.00006 0.01435 D30 -3.13189 -0.00002 0.00000 0.00168 0.00156 -3.13032 D31 3.13984 0.00008 0.00000 0.00365 0.00364 -3.13970 D32 -0.00646 0.00030 0.00000 0.00526 0.00527 -0.00119 D33 0.01045 -0.00006 0.00000 -0.00035 -0.00046 0.00999 D34 3.12542 0.00029 0.00000 0.00080 0.00085 3.12627 D35 -3.12645 -0.00027 0.00000 -0.00193 -0.00206 -3.12852 D36 -0.01149 0.00008 0.00000 -0.00078 -0.00075 -0.01224 D37 -0.21426 -0.00460 0.00001 -0.08669 -0.09112 -0.30538 D38 1.94367 -0.00429 0.00000 -0.08568 -0.08786 1.85580 D39 -2.31485 -0.00343 0.00002 -0.09157 -0.09397 -2.40882 D40 0.94851 -0.00849 0.00003 -0.09308 -0.09001 0.85851 D41 -1.94559 0.00806 -0.00001 0.15336 0.14175 -1.80384 D42 -1.00985 -0.01620 0.00002 -0.16882 -0.16135 -1.17120 D43 2.37923 0.00035 -0.00002 0.07762 0.07040 2.44964 D44 3.14056 -0.00238 0.00002 -0.06524 -0.06163 3.07893 D45 0.24646 0.01417 -0.00002 0.18121 0.17013 0.41659 D46 -0.48165 0.00832 -0.00003 0.12560 0.12678 -0.35487 D47 2.41124 -0.01717 0.00001 -0.16094 -0.17896 2.23228 Item Value Threshold Converged? Maximum Force 0.024957 0.000450 NO RMS Force 0.007142 0.000300 NO Maximum Displacement 0.243127 0.001800 NO RMS Displacement 0.045692 0.001200 NO Predicted change in Energy=-1.628894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.835832 0.159012 -1.784619 2 6 0 -2.423068 0.139416 -1.785803 3 6 0 -1.727534 1.359991 -1.770520 4 6 0 -2.409801 2.575476 -1.772972 5 6 0 -3.806392 2.589710 -1.804702 6 6 0 -4.516541 1.387505 -1.816536 7 1 0 -0.640141 1.359661 -1.769618 8 1 0 -1.856162 3.510202 -1.761959 9 1 0 -4.339564 3.536829 -1.817262 10 1 0 -5.602505 1.405872 -1.826759 11 6 0 -1.627083 -1.120232 -1.869067 12 1 0 -1.436050 -1.583027 -0.886366 13 1 0 -0.671346 -0.957340 -2.400606 14 6 0 -4.601403 -1.121069 -1.812020 15 1 0 -4.455756 -1.647588 -0.815408 16 1 0 -5.700504 -0.924285 -1.874503 17 8 0 -2.293342 -2.136923 -2.646503 18 16 0 -3.854027 -2.249723 -3.084619 19 8 0 -4.463333 -2.445762 -4.343485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412901 0.000000 3 C 2.426411 1.404921 0.000000 4 C 2.805887 2.436130 1.393879 0.000000 5 C 2.430959 2.813873 2.415580 1.397024 0.000000 6 C 1.404841 2.437478 2.789523 2.418994 1.396334 7 H 3.413828 2.160576 1.087393 2.147070 3.396968 8 H 3.892310 3.418208 2.154072 1.086439 2.156972 9 H 3.415327 3.900815 3.400516 2.156420 1.086952 10 H 2.162769 3.422632 3.875651 3.400622 2.151274 11 C 2.553854 1.492394 2.484212 3.778908 4.303162 12 H 3.098470 2.179450 3.086753 4.362042 4.886062 13 H 3.411693 2.156244 2.623464 3.987097 4.771287 14 C 1.491797 2.516874 3.796907 4.297568 3.794994 15 H 2.141840 2.875217 4.171446 4.789272 4.399440 16 H 2.158382 3.446871 4.584018 4.804931 3.992580 17 O 2.897143 2.437079 3.649094 4.794092 5.033787 18 S 2.737213 3.072873 4.390770 5.204685 5.006053 19 O 3.704915 4.169840 5.346821 6.003112 5.677408 6 7 8 9 10 6 C 0.000000 7 H 3.876784 0.000000 8 H 3.403886 2.470545 0.000000 9 H 2.156598 4.292791 2.484160 0.000000 10 H 1.086167 4.962908 4.297381 2.477112 0.000000 11 C 3.826287 2.670921 4.637335 5.389662 4.710305 12 H 4.379350 3.173802 5.184992 5.959017 5.213176 13 H 4.541471 2.401586 4.665897 5.830409 5.498218 14 C 2.510013 4.674122 5.384006 4.665255 2.718061 15 H 3.196520 4.951058 5.852917 5.281608 3.414891 16 H 2.597980 5.552899 5.869949 4.664437 2.332706 17 O 4.248888 3.965867 5.732675 6.088195 4.916699 18 S 3.908502 5.008587 6.238399 5.943578 4.242966 19 O 4.591539 5.976858 6.995364 6.495268 4.739905 11 12 13 14 15 11 C 0.000000 12 H 1.102893 0.000000 13 H 1.105668 1.808087 0.000000 14 C 2.974867 3.330120 3.977259 0.000000 15 H 3.064260 3.021230 4.160655 1.136516 0.000000 16 H 4.078135 4.426729 5.056709 1.118325 1.787245 17 O 1.442902 2.034657 2.020582 2.656212 2.875481 18 S 2.777155 3.335177 3.502510 1.857939 2.423625 19 O 3.990499 4.675513 4.513240 2.860452 3.617245 16 17 18 19 16 H 0.000000 17 O 3.698003 0.000000 18 S 2.575004 1.624933 0.000000 19 O 3.152991 2.772001 1.412243 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 -0.568714 -0.573216 0.457712 2 6 0 -0.795256 0.798511 0.206056 3 6 0 -2.057750 1.203687 -0.258429 4 6 0 -3.070724 0.274191 -0.488250 5 6 0 -2.831468 -1.084605 -0.268917 6 6 0 -1.584651 -1.507580 0.196153 7 1 0 -2.246439 2.256447 -0.454686 8 1 0 -4.040974 0.604716 -0.848413 9 1 0 -3.617114 -1.811636 -0.457725 10 1 0 -1.410029 -2.564053 0.378176 11 6 0 0.266534 1.837670 0.347443 12 1 0 0.350157 2.241640 1.370276 13 1 0 0.118948 2.663658 -0.372602 14 6 0 0.765237 -1.034467 0.940704 15 1 0 0.911643 -0.658686 2.003259 16 1 0 0.792666 -2.149316 1.024427 17 8 0 1.577796 1.325227 0.031276 18 16 0 2.093828 -0.212584 -0.064926 19 8 0 2.784786 -0.908548 -1.081115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435383 0.7232123 0.5932802 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 340.1746917299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.007338 -0.002477 -0.006526 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498018888123E-01 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 0.9986 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 0.000366679 -0.009281175 -0.005095291 2 6 -0.004310739 0.008778446 -0.000307993 3 6 0.000058865 -0.000321000 -0.000537924 4 6 0.001147887 0.000101235 -0.000043087 5 6 -0.002580910 -0.001956189 0.000396732 6 6 0.002102390 0.002009910 0.002801543 7 1 0.001535743 -0.000026598 0.000299180 8 1 0.000630688 0.000963459 0.000222913 9 1 -0.000773941 0.000868443 -0.000225958 10 1 -0.001227470 -0.000265066 -0.000736512 11 6 -0.004786665 -0.003093109 -0.005661690 12 1 -0.000712910 -0.000378770 0.001449717 13 1 0.002614876 -0.001146324 0.000461490 14 6 0.000554684 0.015968766 0.011597086 15 1 -0.002188141 0.002448921 -0.014174464 16 1 0.010046717 -0.007616380 -0.005644392 17 8 0.006137420 0.009962829 0.001607054 18 16 0.000702529 -0.037894429 0.027519689 19 8 -0.009317700 0.020877031 -0.013928094 ------------------------------------------------------------------- Cartesian Forces: Max 0.037894429 RMS 0.008544975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020495854 RMS 0.004642542 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= -2.22D-02 DEPred=-1.63D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4723D+00 Trust test= 1.36D+00 RLast= 4.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00646 0.01070 0.01475 0.01580 0.01837 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02167 0.03687 0.04924 0.06324 0.06954 Eigenvalues --- 0.07850 0.10199 0.11295 0.12043 0.12279 Eigenvalues --- 0.15994 0.15998 0.15999 0.16008 0.17193 Eigenvalues --- 0.21476 0.21998 0.22122 0.22634 0.23958 Eigenvalues --- 0.24500 0.24734 0.27468 0.30590 0.33333 Eigenvalues --- 0.33715 0.33717 0.33725 0.34129 0.37203 Eigenvalues --- 0.37230 0.37894 0.40994 0.41997 0.43724 Eigenvalues --- 0.46106 0.46429 0.46460 0.52281 0.71234 Eigenvalues --- 0.90707 RFO step: Lambda=-1.27418366D-02 EMin= 6.46012225D-03 Quartic linear search produced a step of 0.89334. Iteration 1 RMS(Cart)= 0.05487655 RMS(Int)= 0.03132341 Iteration 2 RMS(Cart)= 0.03654153 RMS(Int)= 0.01481153 Iteration 3 RMS(Cart)= 0.00249338 RMS(Int)= 0.01457522 Iteration 4 RMS(Cart)= 0.00011434 RMS(Int)= 0.01457498 Iteration 5 RMS(Cart)= 0.00000809 RMS(Int)= 0.01457498 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.01457498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67000 -0.00438 -0.03161 -0.00622 -0.04071 2.62928 R2 2.65476 0.00082 0.00780 0.00071 0.00777 2.66253 R3 2.81909 -0.00657 0.02357 -0.05658 -0.03661 2.78248 R4 2.65492 0.00092 -0.01041 0.00752 -0.00309 2.65182 R5 2.82022 0.00449 -0.02288 0.02557 0.00398 2.82420 R6 2.63405 0.00097 -0.00834 0.00649 -0.00108 2.63297 R7 2.05488 0.00154 0.00057 0.00620 0.00677 2.06165 R8 2.63999 0.00232 -0.01246 0.01290 0.00142 2.64142 R9 2.05307 0.00115 -0.00009 0.00453 0.00444 2.05751 R10 2.63869 -0.00124 0.00152 -0.00478 -0.00305 2.63564 R11 2.05404 0.00114 0.00105 0.00407 0.00512 2.05916 R12 2.05256 0.00123 -0.00048 0.00503 0.00455 2.05711 R13 2.08417 0.00133 0.01776 0.00201 0.01978 2.10394 R14 2.08941 0.00187 0.02238 0.00294 0.02532 2.11473 R15 2.72669 -0.00163 0.03283 -0.03894 -0.00721 2.71948 R16 2.14770 -0.01384 -0.03339 -0.04330 -0.07669 2.07102 R17 2.11333 -0.01090 -0.03492 -0.03129 -0.06621 2.04712 R18 3.51100 -0.00644 0.05595 0.00038 0.06001 3.57100 R19 3.07068 0.00450 0.03573 0.01091 0.04701 3.11768 R20 2.66875 0.01354 -0.01001 0.02377 0.01375 2.68251 A1 2.09048 -0.00076 -0.02539 0.00169 -0.02106 2.06942 A2 2.09581 0.00210 0.02170 0.01233 0.02421 2.12002 A3 2.09588 -0.00132 0.00512 -0.01535 -0.00326 2.09262 A4 2.07483 0.00205 0.02049 0.00462 0.02516 2.09999 A5 2.14726 -0.00376 -0.02675 -0.01285 -0.04390 2.10336 A6 2.05992 0.00168 0.00613 0.00807 0.01856 2.07847 A7 2.11210 -0.00099 0.00306 -0.00671 -0.00453 2.10757 A8 2.08842 0.00047 -0.00081 0.00285 0.00246 2.09088 A9 2.08259 0.00052 -0.00216 0.00380 0.00209 2.08468 A10 2.09237 -0.00091 -0.00928 -0.00070 -0.00959 2.08278 A11 2.09532 0.00040 0.00559 -0.00074 0.00464 2.09996 A12 2.09543 0.00051 0.00373 0.00135 0.00489 2.10032 A13 2.09421 -0.00028 -0.00282 0.00035 -0.00270 2.09152 A14 2.09383 0.00040 -0.00183 0.00409 0.00237 2.09620 A15 2.09514 -0.00012 0.00465 -0.00444 0.00033 2.09547 A16 2.10165 0.00089 0.01404 0.00015 0.01221 2.11387 A17 2.09377 -0.00072 -0.00847 -0.00186 -0.00935 2.08442 A18 2.08749 -0.00016 -0.00553 0.00179 -0.00275 2.08473 A19 1.97888 0.00050 -0.01252 0.00846 -0.00310 1.97578 A20 1.94283 -0.00088 -0.01841 0.01209 -0.00710 1.93573 A21 1.95898 0.00256 0.03134 0.01486 0.04391 2.00289 A22 1.91819 -0.00038 -0.01015 0.00239 -0.00847 1.90972 A23 1.83837 -0.00144 -0.00038 -0.01832 -0.01703 1.82134 A24 1.81720 -0.00046 0.01419 -0.02356 -0.00971 1.80749 A25 1.89194 0.00362 0.05607 0.03260 0.07955 1.97149 A26 1.93307 0.00184 0.04085 -0.00300 0.04422 1.97729 A27 1.90436 0.00530 0.03977 0.02901 0.07592 1.98028 A28 1.83016 0.00182 0.00249 0.02613 0.01396 1.84412 A29 1.84176 -0.00474 -0.04076 -0.02401 -0.06879 1.77296 A30 2.05327 -0.00756 -0.08577 -0.05518 -0.15098 1.90229 A31 2.26228 -0.00181 0.01777 -0.00039 0.02112 2.28339 A32 1.73099 -0.00079 -0.03166 -0.00066 -0.05314 1.67785 A33 2.11921 -0.01945 -0.10805 -0.14231 -0.27619 1.84302 A34 2.29744 0.00942 0.04579 0.00827 -0.06142 2.23602 D1 0.03954 0.00009 -0.00363 0.01624 0.01075 0.05029 D2 -3.04889 0.00055 -0.00091 0.01954 0.01412 -3.03476 D3 3.13277 0.00041 0.02270 -0.01565 0.00806 3.14082 D4 0.04434 0.00088 0.02542 -0.01235 0.01144 0.05577 D5 -0.03714 -0.00018 0.00259 -0.01516 -0.01062 -0.04776 D6 3.12986 -0.00031 0.00137 -0.01885 -0.01628 3.11358 D7 -3.13036 -0.00060 -0.02447 0.01595 -0.00876 -3.13912 D8 0.03664 -0.00073 -0.02570 0.01226 -0.01442 0.02222 D9 1.20715 -0.00054 0.00111 0.04081 0.03665 1.24380 D10 -3.07716 0.00469 0.05188 0.08902 0.13392 -2.94325 D11 -0.79027 0.00036 0.00184 0.03664 0.02809 -0.76218 D12 -1.98296 -0.00020 0.02613 0.00930 0.03344 -1.94952 D13 0.01591 0.00503 0.07690 0.05751 0.13071 0.14662 D14 2.30280 0.00070 0.02687 0.00513 0.02489 2.32769 D15 -0.01555 0.00011 0.00248 -0.00564 -0.00251 -0.01806 D16 3.13988 -0.00002 -0.00405 -0.00043 -0.00459 3.13528 D17 3.07555 -0.00050 -0.00110 -0.00941 -0.00776 3.06779 D18 -0.05221 -0.00063 -0.00763 -0.00420 -0.00984 -0.06205 D19 -1.52134 -0.00089 -0.01478 -0.00125 -0.01399 -1.53534 D20 2.58837 -0.00008 0.02457 -0.02055 0.00511 2.59348 D21 0.55925 -0.00056 -0.00139 -0.00831 -0.00626 0.55299 D22 1.67298 -0.00044 -0.01247 0.00211 -0.01088 1.66211 D23 -0.50048 0.00037 0.02688 -0.01719 0.00822 -0.49226 D24 -2.52960 -0.00012 0.00091 -0.00495 -0.00314 -2.53275 D25 -0.01144 -0.00025 -0.00129 -0.00613 -0.00682 -0.01826 D26 -3.14057 -0.00016 -0.00459 0.00266 -0.00214 3.14047 D27 3.11637 -0.00011 0.00524 -0.01133 -0.00474 3.11162 D28 -0.01277 -0.00002 0.00194 -0.00254 -0.00007 -0.01284 D29 0.01435 0.00013 -0.00006 0.00733 0.00664 0.02099 D30 -3.13032 0.00025 0.00139 0.00896 0.00968 -3.12064 D31 -3.13970 0.00004 0.00326 -0.00147 0.00196 -3.13774 D32 -0.00119 0.00016 0.00471 0.00015 0.00500 0.00381 D33 0.00999 0.00008 -0.00041 0.00330 0.00220 0.01219 D34 3.12627 0.00020 0.00076 0.00691 0.00776 3.13403 D35 -3.12852 -0.00004 -0.00184 0.00165 -0.00085 -3.12937 D36 -0.01224 0.00007 -0.00067 0.00527 0.00471 -0.00753 D37 -0.30538 -0.00466 -0.08140 0.00011 -0.08290 -0.38828 D38 1.85580 -0.00348 -0.07849 0.00718 -0.07178 1.78402 D39 -2.40882 -0.00468 -0.08394 -0.00770 -0.09187 -2.50069 D40 0.85851 -0.00397 -0.08040 -0.03588 -0.09804 0.76047 D41 -1.80384 0.00887 0.12663 0.16646 0.25319 -1.55065 D42 -1.17120 -0.00824 -0.14414 -0.07516 -0.18950 -1.36071 D43 2.44964 0.00459 0.06289 0.12717 0.16172 2.61136 D44 3.07893 -0.00280 -0.05506 -0.05933 -0.09762 2.98131 D45 0.41659 0.01004 0.15198 0.14301 0.25361 0.67020 D46 -0.35487 0.00734 0.11326 0.02873 0.13014 -0.22473 D47 2.23228 -0.02050 -0.15987 -0.27077 -0.44392 1.78836 Item Value Threshold Converged? Maximum Force 0.020496 0.000450 NO RMS Force 0.004643 0.000300 NO Maximum Displacement 0.568786 0.001800 NO RMS Displacement 0.077957 0.001200 NO Predicted change in Energy=-2.161386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809372 0.138774 -1.778838 2 6 0 -2.418124 0.155423 -1.783938 3 6 0 -1.724196 1.375075 -1.773091 4 6 0 -2.412484 2.586492 -1.778715 5 6 0 -3.809705 2.580056 -1.817605 6 6 0 -4.498075 1.367071 -1.824848 7 1 0 -0.633223 1.378136 -1.771227 8 1 0 -1.866903 3.528675 -1.769167 9 1 0 -4.360102 3.520173 -1.842175 10 1 0 -5.586401 1.369502 -1.848039 11 6 0 -1.644305 -1.119988 -1.873742 12 1 0 -1.443641 -1.582170 -0.880923 13 1 0 -0.676636 -0.962867 -2.413412 14 6 0 -4.562978 -1.126124 -1.790924 15 1 0 -4.499669 -1.670521 -0.841874 16 1 0 -5.620991 -0.992552 -1.981398 17 8 0 -2.286693 -2.162704 -2.629424 18 16 0 -3.875412 -2.399951 -3.005651 19 8 0 -4.531474 -2.144773 -4.238334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391357 0.000000 3 C 2.424135 1.403283 0.000000 4 C 2.818266 2.431082 1.393308 0.000000 5 C 2.441590 2.795796 2.409006 1.397777 0.000000 6 C 1.408950 2.407480 2.774374 2.416362 1.394718 7 H 3.409398 2.163575 1.090978 2.150802 3.396586 8 H 3.907008 3.418025 2.158327 1.088787 2.162569 9 H 3.426540 3.885385 3.399151 2.160788 1.089661 10 H 2.162709 3.393534 3.862936 3.399944 2.150120 11 C 2.506193 1.494501 2.498369 3.786440 4.287474 12 H 3.060161 2.187300 3.101607 4.372920 4.878500 13 H 3.380877 2.163236 2.640713 4.001745 4.766908 14 C 1.472425 2.498562 3.783517 4.290489 3.782050 15 H 2.151269 2.924788 4.224461 4.832823 4.415372 16 H 2.145436 3.408107 4.564435 4.810942 4.008880 17 O 2.887707 2.470998 3.683149 4.826427 5.047018 18 S 2.820382 3.185311 4.516387 5.339490 5.120180 19 O 3.432949 3.972557 5.132987 5.738006 5.357694 6 7 8 9 10 6 C 0.000000 7 H 3.865239 0.000000 8 H 3.405686 2.479272 0.000000 9 H 2.157589 4.299184 2.494282 0.000000 10 H 1.088575 4.953780 4.301501 2.475728 0.000000 11 C 3.785743 2.696927 4.655164 5.376583 4.662439 12 H 4.349549 3.195751 5.204696 5.955137 5.177851 13 H 4.514246 2.427876 4.691028 5.830256 5.464923 14 C 2.494270 4.659901 5.379261 4.651007 2.697926 15 H 3.192680 5.010729 5.901099 5.288042 3.381581 16 H 2.617875 5.526496 5.880452 4.687634 2.366069 17 O 4.242271 4.001001 5.771313 6.100318 4.896439 18 S 3.996556 5.129281 6.380565 6.052807 4.298409 19 O 4.261347 5.804641 6.736819 6.153256 4.379099 11 12 13 14 15 11 C 0.000000 12 H 1.113359 0.000000 13 H 1.119068 1.822184 0.000000 14 C 2.919855 3.281211 3.939264 0.000000 15 H 3.085602 3.057555 4.193576 1.095934 0.000000 16 H 3.980184 4.359926 4.963281 1.083288 1.736525 17 O 1.439088 2.026083 2.019542 2.638002 2.887013 18 S 2.810225 3.331178 3.556420 1.889694 2.367212 19 O 3.870042 4.596025 4.425722 2.651123 3.429557 16 17 18 19 16 H 0.000000 17 O 3.592595 0.000000 18 S 2.465139 1.649807 0.000000 19 O 2.758336 2.761875 1.419521 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 -0.541957 -0.535787 0.462110 2 6 0 -0.804461 0.803115 0.189515 3 6 0 -2.076444 1.200364 -0.250322 4 6 0 -3.089074 0.262713 -0.441889 5 6 0 -2.822117 -1.090018 -0.212469 6 6 0 -1.558447 -1.482927 0.227985 7 1 0 -2.274639 2.253304 -0.455921 8 1 0 -4.073726 0.578935 -0.782361 9 1 0 -3.599105 -1.836021 -0.377182 10 1 0 -1.359591 -2.537341 0.411461 11 6 0 0.281108 1.825227 0.291288 12 1 0 0.386376 2.253021 1.313775 13 1 0 0.119997 2.653492 -0.443786 14 6 0 0.783519 -0.980649 0.923897 15 1 0 1.003392 -0.672732 1.952447 16 1 0 0.903189 -2.057204 0.909031 17 8 0 1.597435 1.340332 -0.029857 18 16 0 2.214717 -0.189629 -0.023154 19 8 0 2.455799 -1.042034 -1.132354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406897 0.7326593 0.5986180 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 341.3657984876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.012203 -0.009492 0.003027 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.671965134536E-01 A.U. after 19 cycles NFock= 18 Conv=0.26D-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 -0.011046819 0.004120977 -0.005956412 2 6 0.010835154 -0.003410429 -0.001902503 3 6 0.003908085 0.002906743 -0.000093191 4 6 0.003272592 -0.000460605 -0.000145733 5 6 -0.004351521 -0.001832226 0.000399190 6 6 -0.003256307 0.003491922 0.003017073 7 1 -0.000494195 -0.000231572 0.000137798 8 1 -0.000205563 -0.000365027 0.000190348 9 1 0.000048602 -0.000380214 -0.000167219 10 1 -0.000518291 -0.000009493 -0.000624415 11 6 0.001907029 -0.002991763 -0.003450061 12 1 -0.001478761 0.002178006 -0.001971455 13 1 -0.003118006 -0.002719563 0.001942934 14 6 0.006457728 -0.016291859 -0.002294533 15 1 0.000636299 0.001533945 0.007944692 16 1 -0.009186754 0.001960548 -0.003735175 17 8 0.004295682 -0.002510944 -0.003825500 18 16 0.007970276 0.005942497 0.035467464 19 8 -0.005675232 0.009069058 -0.024933305 ------------------------------------------------------------------- Cartesian Forces: Max 0.035467464 RMS 0.007334717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025904784 RMS 0.004174606 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= -1.74D-02 DEPred=-2.16D-02 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-01 DXNew= 1.4270D+00 2.3955D+00 Trust test= 8.05D-01 RLast= 7.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.01098 0.01475 0.01570 0.02152 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03353 0.03813 0.04997 0.06261 0.06955 Eigenvalues --- 0.07183 0.11203 0.11730 0.12292 0.12620 Eigenvalues --- 0.14711 0.15996 0.15998 0.15999 0.16008 Eigenvalues --- 0.21997 0.22007 0.22322 0.23059 0.24152 Eigenvalues --- 0.24556 0.24888 0.27387 0.30262 0.32916 Eigenvalues --- 0.33714 0.33717 0.33726 0.34063 0.37202 Eigenvalues --- 0.37230 0.38055 0.41287 0.42194 0.43634 Eigenvalues --- 0.46165 0.46427 0.46482 0.52871 0.71281 Eigenvalues --- 0.90093 RFO step: Lambda=-5.11348764D-03 EMin= 6.32296286D-03 Quartic linear search produced a step of -0.02073. Iteration 1 RMS(Cart)= 0.03453313 RMS(Int)= 0.00090616 Iteration 2 RMS(Cart)= 0.00099364 RMS(Int)= 0.00035393 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00035393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62928 0.01397 0.00084 0.01992 0.02085 2.65014 R2 2.66253 0.00203 -0.00016 0.00591 0.00580 2.66833 R3 2.78248 0.00276 0.00076 0.02157 0.02249 2.80497 R4 2.65182 0.00238 0.00006 0.00149 0.00160 2.65343 R5 2.82420 0.00185 -0.00008 0.00539 0.00513 2.82932 R6 2.63297 0.00073 0.00002 -0.00100 -0.00104 2.63193 R7 2.06165 -0.00049 -0.00014 -0.00048 -0.00062 2.06103 R8 2.64142 0.00545 -0.00003 0.00644 0.00631 2.64772 R9 2.05751 -0.00042 -0.00009 -0.00042 -0.00051 2.05700 R10 2.63564 -0.00162 0.00006 -0.00335 -0.00333 2.63230 R11 2.05916 -0.00035 -0.00011 0.00009 -0.00002 2.05915 R12 2.05711 0.00053 -0.00009 0.00207 0.00198 2.05909 R13 2.10394 -0.00293 -0.00041 -0.00373 -0.00414 2.09980 R14 2.11473 -0.00401 -0.00052 -0.00517 -0.00570 2.10903 R15 2.71948 -0.00488 0.00015 -0.00588 -0.00574 2.71374 R16 2.07102 0.00615 0.00159 0.00115 0.00274 2.07375 R17 2.04712 0.00987 0.00137 0.01098 0.01235 2.05947 R18 3.57100 -0.00934 -0.00124 -0.01440 -0.01566 3.55534 R19 3.11768 -0.00243 -0.00097 -0.00113 -0.00205 3.11563 R20 2.68251 0.02590 -0.00029 0.02788 0.02759 2.71010 A1 2.06942 0.00128 0.00044 0.00089 0.00111 2.07053 A2 2.12002 -0.00102 -0.00050 -0.00218 -0.00245 2.11756 A3 2.09262 -0.00024 0.00007 0.00299 0.00240 2.09502 A4 2.09999 -0.00195 -0.00052 0.00085 0.00025 2.10024 A5 2.10336 0.00150 0.00091 -0.00296 -0.00225 2.10111 A6 2.07847 0.00044 -0.00038 0.00420 0.00328 2.08176 A7 2.10757 -0.00157 0.00009 -0.00544 -0.00525 2.10232 A8 2.09088 0.00055 -0.00005 0.00155 0.00140 2.09228 A9 2.08468 0.00102 -0.00004 0.00404 0.00390 2.08858 A10 2.08278 0.00235 0.00020 0.00550 0.00565 2.08843 A11 2.09996 -0.00118 -0.00010 -0.00245 -0.00255 2.09740 A12 2.10032 -0.00116 -0.00010 -0.00285 -0.00297 2.09735 A13 2.09152 0.00187 0.00006 0.00435 0.00439 2.09591 A14 2.09620 -0.00078 -0.00005 -0.00224 -0.00228 2.09392 A15 2.09547 -0.00109 -0.00001 -0.00212 -0.00211 2.09335 A16 2.11387 -0.00200 -0.00025 -0.00533 -0.00547 2.10840 A17 2.08442 0.00101 0.00019 0.00227 0.00236 2.08678 A18 2.08473 0.00100 0.00006 0.00331 0.00326 2.08799 A19 1.97578 -0.00163 0.00006 -0.02141 -0.02115 1.95463 A20 1.93573 0.00253 0.00015 0.01651 0.01656 1.95229 A21 2.00289 -0.00051 -0.00091 0.00363 0.00246 2.00535 A22 1.90972 -0.00013 0.00018 -0.00253 -0.00231 1.90742 A23 1.82134 0.00158 0.00035 0.00359 0.00390 1.82523 A24 1.80749 -0.00194 0.00020 0.00113 0.00136 1.80885 A25 1.97149 0.00101 -0.00165 0.01413 0.01297 1.98446 A26 1.97729 -0.00058 -0.00092 0.00021 -0.00231 1.97498 A27 1.98028 -0.00813 -0.00157 -0.02772 -0.02962 1.95066 A28 1.84412 0.00016 -0.00029 0.01020 0.01050 1.85462 A29 1.77296 0.00508 0.00143 0.04324 0.04472 1.81768 A30 1.90229 0.00362 0.00313 -0.03474 -0.03201 1.87027 A31 2.28339 -0.00612 -0.00044 -0.02844 -0.02899 2.25441 A32 1.67785 0.01194 0.00110 0.02785 0.02927 1.70713 A33 1.84302 -0.00168 0.00573 -0.02817 -0.02181 1.82121 A34 2.23602 -0.00750 0.00127 -0.05591 -0.05269 2.18333 D1 0.05029 0.00067 -0.00022 -0.01532 -0.01547 0.03482 D2 -3.03476 0.00083 -0.00029 -0.05900 -0.05894 -3.09370 D3 3.14082 0.00107 -0.00017 0.02318 0.02290 -3.11946 D4 0.05577 0.00122 -0.00024 -0.02051 -0.02057 0.03520 D5 -0.04776 -0.00048 0.00022 0.01824 0.01835 -0.02941 D6 3.11358 -0.00038 0.00034 0.00336 0.00363 3.11722 D7 -3.13912 -0.00084 0.00018 -0.01947 -0.01936 3.12470 D8 0.02222 -0.00074 0.00030 -0.03436 -0.03408 -0.01185 D9 1.24380 0.00270 -0.00076 0.04529 0.04484 1.28864 D10 -2.94325 0.00323 -0.00278 0.06936 0.06681 -2.87644 D11 -0.76218 0.00096 -0.00058 -0.00101 -0.00096 -0.76314 D12 -1.94952 0.00315 -0.00069 0.08422 0.08370 -1.86582 D13 0.14662 0.00368 -0.00271 0.10829 0.10566 0.25229 D14 2.32769 0.00141 -0.00052 0.03792 0.03789 2.36558 D15 -0.01806 -0.00035 0.00005 0.00247 0.00248 -0.01559 D16 3.13528 -0.00020 0.00010 -0.01229 -0.01218 3.12310 D17 3.06779 -0.00047 0.00016 0.04531 0.04530 3.11308 D18 -0.06205 -0.00032 0.00020 0.03055 0.03064 -0.03142 D19 -1.53534 0.00059 0.00029 0.04808 0.04818 -1.48716 D20 2.59348 0.00002 -0.00011 0.05463 0.05439 2.64787 D21 0.55299 0.00105 0.00013 0.03903 0.03897 0.59197 D22 1.66211 0.00082 0.00023 0.00503 0.00526 1.66736 D23 -0.49226 0.00025 -0.00017 0.01158 0.01147 -0.48080 D24 -2.53275 0.00128 0.00007 -0.00402 -0.00395 -2.53670 D25 -0.01826 -0.00003 0.00014 0.00822 0.00833 -0.00993 D26 3.14047 0.00006 0.00004 -0.00546 -0.00542 3.13505 D27 3.11162 -0.00018 0.00010 0.02291 0.02294 3.13456 D28 -0.01284 -0.00009 0.00000 0.00923 0.00919 -0.00364 D29 0.02099 0.00027 -0.00014 -0.00543 -0.00555 0.01544 D30 -3.12064 0.00024 -0.00020 -0.00309 -0.00328 -3.12393 D31 -3.13774 0.00018 -0.00004 0.00825 0.00820 -3.12954 D32 0.00381 0.00015 -0.00010 0.01060 0.01047 0.01428 D33 0.01219 0.00007 -0.00005 -0.00771 -0.00775 0.00444 D34 3.13403 -0.00003 -0.00016 0.00717 0.00696 3.14099 D35 -3.12937 0.00009 0.00002 -0.01005 -0.01002 -3.13938 D36 -0.00753 -0.00001 -0.00010 0.00482 0.00470 -0.00283 D37 -0.38828 0.00047 0.00172 -0.01234 -0.01091 -0.39919 D38 1.78402 -0.00075 0.00149 -0.03456 -0.03329 1.75073 D39 -2.50069 -0.00105 0.00190 -0.03553 -0.03380 -2.53449 D40 0.76047 0.00296 0.00203 0.02627 0.02799 0.78846 D41 -1.55065 0.00629 -0.00525 0.08651 0.08147 -1.46918 D42 -1.36071 0.00265 0.00393 -0.00412 -0.00038 -1.36108 D43 2.61136 0.00598 -0.00335 0.05612 0.05310 2.66446 D44 2.98131 -0.00109 0.00202 -0.02262 -0.01986 2.96145 D45 0.67020 0.00224 -0.00526 0.03762 0.03361 0.70381 D46 -0.22473 -0.00380 -0.00270 -0.02220 -0.02468 -0.24940 D47 1.78836 0.00122 0.00920 -0.06240 -0.05316 1.73520 Item Value Threshold Converged? Maximum Force 0.025905 0.000450 NO RMS Force 0.004175 0.000300 NO Maximum Displacement 0.173188 0.001800 NO RMS Displacement 0.034636 0.001200 NO Predicted change in Energy=-2.724775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815746 0.135616 -1.796057 2 6 0 -2.413700 0.152983 -1.821957 3 6 0 -1.719337 1.373388 -1.814352 4 6 0 -2.413763 2.580588 -1.799742 5 6 0 -3.814856 2.574557 -1.804698 6 6 0 -4.507965 1.366283 -1.805537 7 1 0 -0.628700 1.377998 -1.817158 8 1 0 -1.870818 3.523952 -1.787741 9 1 0 -4.363279 3.516123 -1.810004 10 1 0 -5.597574 1.370217 -1.808830 11 6 0 -1.641318 -1.128530 -1.874876 12 1 0 -1.481039 -1.559840 -0.863452 13 1 0 -0.655024 -0.998638 -2.380765 14 6 0 -4.571474 -1.141754 -1.775406 15 1 0 -4.537557 -1.658758 -0.808036 16 1 0 -5.626604 -1.019479 -2.019261 17 8 0 -2.268887 -2.182276 -2.621884 18 16 0 -3.862343 -2.391577 -2.989805 19 8 0 -4.470399 -2.053126 -4.243769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402392 0.000000 3 C 2.434614 1.404132 0.000000 4 C 2.818414 2.427707 1.392757 0.000000 5 C 2.438956 2.797777 2.415388 1.401115 0.000000 6 C 1.412020 2.420395 2.788651 2.420795 1.392955 7 H 3.420705 2.164928 1.090650 2.152435 3.403454 8 H 3.906870 3.414575 2.156056 1.088517 2.163545 9 H 3.424590 3.887379 3.403199 2.162393 1.089653 10 H 2.167791 3.408649 3.878243 3.406131 2.151403 11 C 2.516429 1.497214 2.503865 3.789442 4.294420 12 H 3.032355 2.173097 3.092704 4.346234 4.840029 13 H 3.408603 2.175187 2.660844 4.030087 4.804592 14 C 1.484326 2.516843 3.802912 4.302573 3.792663 15 H 2.171860 2.970052 4.260158 4.844175 4.408694 16 H 2.159461 3.425835 4.586342 4.830219 4.030578 17 O 2.906439 2.472708 3.687392 4.835471 5.068064 18 S 2.795337 3.152336 4.488778 5.313855 5.105802 19 O 3.348202 3.868087 5.021096 5.627994 5.272025 6 7 8 9 10 6 C 0.000000 7 H 3.879299 0.000000 8 H 3.407403 2.479685 0.000000 9 H 2.154708 4.303337 2.492573 0.000000 10 H 1.089622 4.968887 4.304385 2.475561 0.000000 11 C 3.800864 2.703962 4.658953 5.383873 4.679750 12 H 4.314163 3.204205 5.181812 5.913431 5.140509 13 H 4.557290 2.442692 4.720555 5.870263 5.510661 14 C 2.509022 4.679355 5.390965 4.662657 2.713669 15 H 3.185398 5.051671 5.910313 5.273871 3.361535 16 H 2.643652 5.546872 5.899347 4.712905 2.399119 17 O 4.274595 4.001668 5.780596 6.125144 4.935730 18 S 3.992597 5.103062 6.356462 6.045146 4.307764 19 O 4.199850 5.693830 6.625231 6.078752 4.349567 11 12 13 14 15 11 C 0.000000 12 H 1.111169 0.000000 13 H 1.116052 1.816449 0.000000 14 C 2.931874 3.249191 3.965542 0.000000 15 H 3.131691 3.058620 4.240672 1.097383 0.000000 16 H 3.989391 4.337464 4.984749 1.089824 1.749791 17 O 1.436051 2.024898 2.015860 2.664792 2.951437 18 S 2.787706 3.299056 3.549381 1.881406 2.398553 19 O 3.803975 4.539399 4.374907 2.633178 3.458944 16 17 18 19 16 H 0.000000 17 O 3.604097 0.000000 18 S 2.436642 1.648720 0.000000 19 O 2.711765 2.737489 1.434122 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 -0.532388 -0.548204 0.447218 2 6 0 -0.775581 0.804849 0.170074 3 6 0 -2.044133 1.223214 -0.262746 4 6 0 -3.070166 0.298180 -0.439785 5 6 0 -2.828893 -1.060133 -0.195047 6 6 0 -1.573942 -1.478991 0.240821 7 1 0 -2.229938 2.279746 -0.459559 8 1 0 -4.053555 0.628350 -0.769637 9 1 0 -3.623190 -1.790274 -0.347781 10 1 0 -1.394599 -2.537072 0.429442 11 6 0 0.318547 1.816362 0.316269 12 1 0 0.405779 2.187043 1.360148 13 1 0 0.177594 2.683363 -0.372217 14 6 0 0.791941 -1.010653 0.932523 15 1 0 0.993804 -0.749987 1.979210 16 1 0 0.923552 -2.089785 0.855923 17 8 0 1.632696 1.336635 -0.007950 18 16 0 2.202687 -0.210368 -0.020907 19 8 0 2.347960 -1.025789 -1.191672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0192975 0.7412455 0.6059261 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 341.5233488256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006005 -0.002786 0.005784 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711132768985E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 -0.006239186 0.001398148 -0.000867296 2 6 0.001199823 -0.003895897 -0.001128205 3 6 0.001233278 0.000401057 -0.000026682 4 6 0.000282118 0.000226676 0.000401553 5 6 -0.000713378 -0.000513968 -0.000130438 6 6 -0.000775843 -0.002511080 0.000814975 7 1 -0.000559354 -0.000209338 -0.000451971 8 1 -0.000253084 -0.000082348 -0.000161144 9 1 0.000214858 -0.000173055 0.000062487 10 1 0.000305715 -0.000268971 -0.000142945 11 6 0.000483365 -0.000264877 -0.001823866 12 1 -0.000444576 0.001012798 -0.000600440 13 1 -0.002761558 -0.001492670 0.000959195 14 6 0.009555397 -0.008322460 -0.005351643 15 1 0.001262388 0.002795450 0.005100443 16 1 -0.006603949 0.002788056 -0.001311218 17 8 0.003891037 -0.001523473 -0.003299597 18 16 0.000137562 0.004068780 0.023474969 19 8 -0.000214614 0.006567173 -0.015518177 ------------------------------------------------------------------- Cartesian Forces: Max 0.023474969 RMS 0.004672605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015209581 RMS 0.002658481 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= -3.92D-03 DEPred=-2.72D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 2.4000D+00 8.1535D-01 Trust test= 1.44D+00 RLast= 2.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.01076 0.01506 0.01537 0.02136 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02176 Eigenvalues --- 0.02664 0.03840 0.05049 0.06407 0.06817 Eigenvalues --- 0.07082 0.09410 0.11530 0.12323 0.12641 Eigenvalues --- 0.13867 0.15995 0.16000 0.16001 0.16008 Eigenvalues --- 0.19393 0.21999 0.22309 0.22717 0.23896 Eigenvalues --- 0.24583 0.25638 0.28435 0.31067 0.33247 Eigenvalues --- 0.33711 0.33716 0.33740 0.34215 0.36959 Eigenvalues --- 0.37251 0.37476 0.40284 0.42108 0.44399 Eigenvalues --- 0.46030 0.46412 0.46948 0.52172 0.71039 Eigenvalues --- 0.81814 RFO step: Lambda=-3.63927305D-03 EMin= 6.44651151D-03 Quartic linear search produced a step of 1.15360. Iteration 1 RMS(Cart)= 0.07597497 RMS(Int)= 0.00422233 Iteration 2 RMS(Cart)= 0.00474946 RMS(Int)= 0.00082269 Iteration 3 RMS(Cart)= 0.00002295 RMS(Int)= 0.00082251 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65014 0.00228 0.02406 -0.01521 0.00847 2.65861 R2 2.66833 -0.00303 0.00669 -0.01518 -0.00842 2.65991 R3 2.80497 -0.00575 0.02594 -0.03758 -0.01141 2.79356 R4 2.65343 0.00036 0.00185 -0.00546 -0.00355 2.64987 R5 2.82932 -0.00056 0.00591 -0.00814 -0.00298 2.82634 R6 2.63193 0.00059 -0.00120 -0.00030 -0.00157 2.63036 R7 2.06103 -0.00056 -0.00071 -0.00208 -0.00279 2.05824 R8 2.64772 0.00077 0.00728 -0.00713 0.00002 2.64774 R9 2.05700 -0.00020 -0.00059 0.00006 -0.00053 2.05647 R10 2.63230 -0.00056 -0.00384 -0.00023 -0.00413 2.62818 R11 2.05915 -0.00026 -0.00002 -0.00005 -0.00007 2.05907 R12 2.05909 -0.00031 0.00228 -0.00219 0.00009 2.05918 R13 2.09980 -0.00100 -0.00477 0.00094 -0.00383 2.09597 R14 2.10903 -0.00305 -0.00658 -0.00795 -0.01452 2.09451 R15 2.71374 -0.00346 -0.00662 0.00501 -0.00166 2.71209 R16 2.07375 0.00322 0.00316 -0.00238 0.00078 2.07454 R17 2.05947 0.00700 0.01425 0.01374 0.02799 2.08746 R18 3.55534 -0.00739 -0.01807 -0.02691 -0.04460 3.51074 R19 3.11563 -0.00125 -0.00237 -0.00296 -0.00479 3.11084 R20 2.71010 0.01521 0.03183 0.02112 0.05294 2.76304 A1 2.07053 0.00211 0.00129 0.00813 0.00918 2.07971 A2 2.11756 0.00011 -0.00283 0.00024 -0.00240 2.11516 A3 2.09502 -0.00222 0.00277 -0.00874 -0.00670 2.08832 A4 2.10024 -0.00157 0.00029 -0.00462 -0.00442 2.09582 A5 2.10111 0.00198 -0.00260 0.00625 0.00255 2.10366 A6 2.08176 -0.00041 0.00379 -0.00169 0.00155 2.08330 A7 2.10232 -0.00047 -0.00605 0.00193 -0.00407 2.09825 A8 2.09228 0.00002 0.00162 -0.00291 -0.00138 2.09090 A9 2.08858 0.00045 0.00450 0.00101 0.00542 2.09400 A10 2.08843 0.00040 0.00651 -0.00177 0.00463 2.09305 A11 2.09740 -0.00002 -0.00295 0.00362 0.00068 2.09809 A12 2.09735 -0.00038 -0.00342 -0.00189 -0.00531 2.09204 A13 2.09591 0.00026 0.00506 -0.00256 0.00242 2.09833 A14 2.09392 -0.00023 -0.00263 -0.00189 -0.00450 2.08942 A15 2.09335 -0.00003 -0.00244 0.00444 0.00203 2.09538 A16 2.10840 -0.00074 -0.00631 -0.00100 -0.00727 2.10112 A17 2.08678 0.00010 0.00273 -0.00348 -0.00091 2.08587 A18 2.08799 0.00065 0.00376 0.00450 0.00810 2.09609 A19 1.95463 -0.00098 -0.02440 -0.00859 -0.03221 1.92242 A20 1.95229 0.00159 0.01910 -0.00083 0.01805 1.97034 A21 2.00535 -0.00060 0.00284 -0.00269 -0.00104 2.00431 A22 1.90742 0.00003 -0.00266 0.00030 -0.00232 1.90510 A23 1.82523 0.00133 0.00449 0.01865 0.02299 1.84822 A24 1.80885 -0.00139 0.00157 -0.00541 -0.00322 1.80563 A25 1.98446 -0.00052 0.01496 -0.01653 -0.00009 1.98437 A26 1.97498 -0.00246 -0.00267 -0.02905 -0.03635 1.93862 A27 1.95066 -0.00382 -0.03417 -0.01085 -0.04644 1.90422 A28 1.85462 0.00053 0.01211 0.00484 0.01752 1.87214 A29 1.81768 0.00374 0.05158 0.04815 0.09941 1.91709 A30 1.87027 0.00340 -0.03693 0.01128 -0.02835 1.84193 A31 2.25441 -0.00555 -0.03344 -0.03423 -0.06792 2.18648 A32 1.70713 0.00695 0.03377 0.01839 0.05216 1.75929 A33 1.82121 0.00061 -0.02516 0.01398 -0.01073 1.81048 A34 2.18333 -0.00639 -0.06078 -0.06674 -0.12630 2.05703 D1 0.03482 0.00035 -0.01784 -0.00734 -0.02515 0.00968 D2 -3.09370 0.00058 -0.06799 -0.00155 -0.06882 3.12067 D3 -3.11946 0.00003 0.02642 -0.04022 -0.01419 -3.13365 D4 0.03520 0.00026 -0.02373 -0.03443 -0.05786 -0.02266 D5 -0.02941 -0.00036 0.02117 -0.00318 0.01776 -0.01165 D6 3.11722 -0.00027 0.00419 -0.00642 -0.00232 3.11490 D7 3.12470 -0.00006 -0.02234 0.02921 0.00694 3.13164 D8 -0.01185 0.00003 -0.03931 0.02596 -0.01314 -0.02499 D9 1.28864 0.00257 0.05173 0.05000 0.10271 1.39134 D10 -2.87644 0.00097 0.07707 0.02126 0.09815 -2.77829 D11 -0.76314 0.00080 -0.00111 0.00694 0.00816 -0.75498 D12 -1.86582 0.00228 0.09655 0.01679 0.11383 -1.75199 D13 0.25229 0.00068 0.12189 -0.01196 0.10928 0.36157 D14 2.36558 0.00051 0.04371 -0.02628 0.01929 2.38487 D15 -0.01559 -0.00008 0.00286 0.01329 0.01614 0.00055 D16 3.12310 0.00022 -0.01405 0.02457 0.01060 3.13370 D17 3.11308 -0.00029 0.05225 0.00763 0.05931 -3.11079 D18 -0.03142 0.00002 0.03534 0.01891 0.05377 0.02236 D19 -1.48716 0.00035 0.05558 0.01922 0.07422 -1.41294 D20 2.64787 -0.00015 0.06274 0.02580 0.08792 2.73578 D21 0.59197 0.00092 0.04496 0.03535 0.07945 0.67142 D22 1.66736 0.00058 0.00606 0.02497 0.03090 1.69827 D23 -0.48080 0.00008 0.01323 0.03155 0.04460 -0.43620 D24 -2.53670 0.00115 -0.00456 0.04110 0.03614 -2.50056 D25 -0.00993 -0.00011 0.00961 -0.00840 0.00099 -0.00894 D26 3.13505 0.00016 -0.00625 0.00658 0.00027 3.13532 D27 3.13456 -0.00042 0.02646 -0.01965 0.00655 3.14111 D28 -0.00364 -0.00015 0.01061 -0.00467 0.00582 0.00218 D29 0.01544 0.00013 -0.00640 -0.00209 -0.00845 0.00699 D30 -3.12393 0.00013 -0.00378 0.00354 -0.00015 -3.12407 D31 -3.12954 -0.00014 0.00946 -0.01706 -0.00772 -3.13726 D32 0.01428 -0.00014 0.01208 -0.01143 0.00059 0.01486 D33 0.00444 0.00010 -0.00894 0.00777 -0.00105 0.00338 D34 3.14099 0.00001 0.00803 0.01099 0.01912 -3.12308 D35 -3.13938 0.00010 -0.01156 0.00213 -0.00939 3.13441 D36 -0.00283 0.00001 0.00542 0.00535 0.01078 0.00795 D37 -0.39919 0.00086 -0.01259 0.01053 -0.00312 -0.40231 D38 1.75073 0.00022 -0.03840 0.01155 -0.02785 1.72289 D39 -2.53449 0.00021 -0.03899 0.01692 -0.02277 -2.55726 D40 0.78846 0.00169 0.03229 0.02900 0.06153 0.84999 D41 -1.46918 0.00542 0.09398 0.08901 0.18228 -1.28690 D42 -1.36108 0.00206 -0.00043 0.02429 0.02508 -1.33601 D43 2.66446 0.00579 0.06126 0.08429 0.14583 2.81029 D44 2.96145 -0.00152 -0.02291 -0.00670 -0.02713 2.93432 D45 0.70381 0.00221 0.03878 0.05330 0.09362 0.79743 D46 -0.24940 -0.00171 -0.02847 -0.03139 -0.05958 -0.30898 D47 1.73520 0.00192 -0.06132 -0.02852 -0.08987 1.64534 Item Value Threshold Converged? Maximum Force 0.015210 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.459874 0.001800 NO RMS Displacement 0.076768 0.001200 NO Predicted change in Energy=-3.503108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823287 0.116598 -1.787120 2 6 0 -2.418188 0.130301 -1.856441 3 6 0 -1.727821 1.350467 -1.886436 4 6 0 -2.428062 2.552789 -1.847172 5 6 0 -3.827926 2.544728 -1.788285 6 6 0 -4.520565 1.339024 -1.760510 7 1 0 -0.639642 1.355705 -1.932675 8 1 0 -1.891857 3.499596 -1.864565 9 1 0 -4.373363 3.487895 -1.774241 10 1 0 -5.609858 1.335137 -1.732154 11 6 0 -1.645105 -1.150033 -1.859428 12 1 0 -1.537161 -1.533528 -0.824308 13 1 0 -0.640213 -1.045858 -2.315297 14 6 0 -4.575297 -1.155399 -1.744194 15 1 0 -4.596812 -1.621888 -0.750673 16 1 0 -5.623525 -1.007973 -2.059948 17 8 0 -2.244677 -2.214545 -2.612459 18 16 0 -3.844917 -2.335519 -2.979223 19 8 0 -4.292106 -1.809771 -4.268200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406874 0.000000 3 C 2.433778 1.402253 0.000000 4 C 2.808075 2.422526 1.391925 0.000000 5 C 2.428135 2.796689 2.417919 1.401125 0.000000 6 C 1.407562 2.426974 2.795605 2.420600 1.390770 7 H 3.419381 2.161169 1.089173 2.153780 3.405845 8 H 3.896292 3.410167 2.155490 1.088237 2.160082 9 H 3.415903 3.886245 3.402951 2.159615 1.089615 10 H 2.163260 3.413771 3.885132 3.408773 2.154424 11 C 2.520726 1.495634 2.502014 3.784715 4.291973 12 H 2.979311 2.147052 3.079269 4.305571 4.775880 13 H 3.429611 2.180618 2.666306 4.045467 4.830276 14 C 1.478289 2.513710 3.795750 4.286243 3.775109 15 H 2.166771 3.006541 4.284386 4.830498 4.362168 16 H 2.140082 3.407531 4.557286 4.789079 3.989945 17 O 2.933841 2.469812 3.674720 4.831849 5.082974 18 S 2.726620 3.062100 4.388938 5.213882 5.023488 19 O 3.175917 3.618291 4.715449 5.326159 5.032604 6 7 8 9 10 6 C 0.000000 7 H 3.884776 0.000000 8 H 3.404262 2.483737 0.000000 9 H 2.153950 4.302558 2.483176 0.000000 10 H 1.089669 4.974302 4.304178 2.482954 0.000000 11 C 3.804401 2.700934 4.656175 5.381545 4.680976 12 H 4.246025 3.222062 5.151725 5.844749 5.063623 13 H 4.588310 2.431852 4.736129 5.897801 5.541351 14 C 2.495077 4.672317 5.374413 4.647780 2.696893 15 H 3.129311 5.091402 5.898061 5.216081 3.276212 16 H 2.610475 5.517450 5.855057 4.675186 2.365967 17 O 4.305036 3.973025 5.773667 6.144244 4.969871 18 S 3.929889 4.999418 6.253436 5.970208 4.259567 19 O 4.031825 5.367998 6.303017 5.855911 4.249523 11 12 13 14 15 11 C 0.000000 12 H 1.109141 0.000000 13 H 1.108366 1.807038 0.000000 14 C 2.932462 3.196786 3.977819 0.000000 15 H 3.188191 3.061812 4.293546 1.097797 0.000000 16 H 3.986003 4.301324 4.989994 1.104635 1.773480 17 O 1.435175 2.040061 2.007098 2.703231 3.057781 18 S 2.738337 3.257697 3.517692 1.857803 2.457855 19 O 3.639238 4.418872 4.211142 2.622786 3.535696 16 17 18 19 16 H 0.000000 17 O 3.630110 0.000000 18 S 2.402268 1.646183 0.000000 19 O 2.700359 2.664073 1.462139 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 -0.514019 -0.556034 0.460335 2 6 0 -0.701360 0.808161 0.171940 3 6 0 -1.946662 1.266079 -0.281764 4 6 0 -3.002671 0.374696 -0.448310 5 6 0 -2.818467 -0.986535 -0.172141 6 6 0 -1.585958 -1.449461 0.276036 7 1 0 -2.088745 2.324356 -0.496616 8 1 0 -3.970710 0.731177 -0.794842 9 1 0 -3.642668 -1.683874 -0.319360 10 1 0 -1.439961 -2.511066 0.473669 11 6 0 0.408440 1.788534 0.382021 12 1 0 0.465829 2.077212 1.451397 13 1 0 0.299398 2.702152 -0.235949 14 6 0 0.785354 -1.063710 0.949451 15 1 0 0.951133 -0.891758 2.020949 16 1 0 0.879032 -2.150195 0.773404 17 8 0 1.714183 1.304495 0.034934 18 16 0 2.153245 -0.280562 -0.033903 19 8 0 2.079171 -0.954420 -1.329387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9868044 0.7706631 0.6336698 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2101152274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.013689 -0.006799 0.014730 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747527774934E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-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 0.001560417 0.004446375 0.002883797 2 6 -0.002541778 -0.001605210 0.000045274 3 6 0.001094514 -0.000314023 0.000125144 4 6 -0.000492255 0.002135345 0.000275890 5 6 0.000612456 0.002668936 -0.000643162 6 6 -0.001533046 -0.001681175 -0.001146133 7 1 0.000230189 0.000251683 -0.000559987 8 1 0.000174001 0.000124195 -0.000164088 9 1 -0.000074806 -0.000036219 0.000360871 10 1 0.000302666 0.000433323 0.000493400 11 6 0.000279951 -0.000122527 -0.000051869 12 1 0.000247259 -0.001818933 0.000258070 13 1 0.000260837 -0.000221849 -0.000799693 14 6 0.001987753 -0.005700843 -0.008104110 15 1 0.001743435 0.000263605 0.001229184 16 1 -0.003352775 0.000016668 0.002500670 17 8 0.005452994 0.001159172 0.002021241 18 16 -0.011213701 0.000561205 -0.001734798 19 8 0.005261890 -0.000559728 0.003010299 ------------------------------------------------------------------- Cartesian Forces: Max 0.011213701 RMS 0.002619580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004733815 RMS 0.001294429 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.64D-03 DEPred=-3.50D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3879D+00 Trust test= 1.04D+00 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.01103 0.01497 0.01521 0.02118 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02174 Eigenvalues --- 0.02409 0.04107 0.05097 0.06819 0.06899 Eigenvalues --- 0.07555 0.08632 0.11065 0.12309 0.12658 Eigenvalues --- 0.13510 0.15999 0.16000 0.16004 0.16027 Eigenvalues --- 0.19834 0.22000 0.22250 0.22907 0.23892 Eigenvalues --- 0.24568 0.25924 0.28562 0.31032 0.33404 Eigenvalues --- 0.33713 0.33719 0.33741 0.34423 0.36886 Eigenvalues --- 0.37257 0.37770 0.40519 0.42111 0.44401 Eigenvalues --- 0.46070 0.46765 0.46966 0.52097 0.70855 Eigenvalues --- 0.84659 RFO step: Lambda=-1.15388254D-03 EMin= 6.72400012D-03 Quartic linear search produced a step of 0.07007. Iteration 1 RMS(Cart)= 0.02478822 RMS(Int)= 0.00063558 Iteration 2 RMS(Cart)= 0.00061375 RMS(Int)= 0.00006006 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65861 -0.00030 0.00059 0.00061 0.00117 2.65978 R2 2.65991 0.00138 -0.00059 0.00334 0.00276 2.66266 R3 2.79356 0.00450 -0.00080 0.02124 0.02046 2.81402 R4 2.64987 0.00230 -0.00025 0.00466 0.00441 2.65428 R5 2.82634 0.00219 -0.00021 0.00918 0.00892 2.83526 R6 2.63036 0.00226 -0.00011 0.00476 0.00464 2.63500 R7 2.05824 0.00025 -0.00020 0.00067 0.00047 2.05871 R8 2.64774 0.00026 0.00000 0.00103 0.00102 2.64876 R9 2.05647 0.00020 -0.00004 0.00066 0.00062 2.05709 R10 2.62818 0.00267 -0.00029 0.00545 0.00516 2.63334 R11 2.05907 0.00001 0.00000 0.00021 0.00020 2.05928 R12 2.05918 -0.00029 0.00001 -0.00053 -0.00052 2.05865 R13 2.09597 0.00089 -0.00027 0.00203 0.00176 2.09774 R14 2.09451 0.00054 -0.00102 0.00019 -0.00082 2.09368 R15 2.71209 -0.00149 -0.00012 -0.00198 -0.00211 2.70998 R16 2.07454 0.00097 0.00005 0.00118 0.00124 2.07577 R17 2.08746 0.00247 0.00196 0.00884 0.01080 2.09826 R18 3.51074 -0.00210 -0.00313 -0.01087 -0.01397 3.49677 R19 3.11084 0.00473 -0.00034 0.00652 0.00622 3.11706 R20 2.76304 -0.00446 0.00371 0.00232 0.00603 2.76907 A1 2.07971 0.00027 0.00064 0.00137 0.00195 2.08166 A2 2.11516 -0.00128 -0.00017 -0.00741 -0.00767 2.10749 A3 2.08832 0.00101 -0.00047 0.00601 0.00546 2.09378 A4 2.09582 -0.00052 -0.00031 -0.00253 -0.00282 2.09300 A5 2.10366 0.00063 0.00018 0.00240 0.00249 2.10615 A6 2.08330 -0.00010 0.00011 0.00036 0.00047 2.08378 A7 2.09825 0.00063 -0.00028 0.00227 0.00197 2.10022 A8 2.09090 -0.00006 -0.00010 0.00019 0.00009 2.09099 A9 2.09400 -0.00057 0.00038 -0.00240 -0.00203 2.09198 A10 2.09305 -0.00038 0.00032 -0.00068 -0.00037 2.09268 A11 2.09809 0.00009 0.00005 -0.00004 0.00001 2.09810 A12 2.09204 0.00029 -0.00037 0.00071 0.00035 2.09239 A13 2.09833 -0.00041 0.00017 -0.00120 -0.00103 2.09730 A14 2.08942 0.00030 -0.00032 0.00088 0.00057 2.08999 A15 2.09538 0.00011 0.00014 0.00033 0.00048 2.09586 A16 2.10112 0.00041 -0.00051 0.00079 0.00028 2.10141 A17 2.08587 0.00024 -0.00006 0.00217 0.00209 2.08796 A18 2.09609 -0.00066 0.00057 -0.00287 -0.00232 2.09377 A19 1.92242 0.00117 -0.00226 0.00900 0.00678 1.92920 A20 1.97034 0.00015 0.00127 0.00079 0.00205 1.97239 A21 2.00431 0.00056 -0.00007 0.00273 0.00256 2.00687 A22 1.90510 -0.00008 -0.00016 0.00076 0.00056 1.90566 A23 1.84822 -0.00162 0.00161 -0.00720 -0.00562 1.84260 A24 1.80563 -0.00041 -0.00023 -0.00747 -0.00763 1.79800 A25 1.98437 -0.00115 -0.00001 -0.01339 -0.01332 1.97105 A26 1.93862 -0.00057 -0.00255 0.00038 -0.00246 1.93617 A27 1.90422 0.00165 -0.00325 0.00461 0.00121 1.90544 A28 1.87214 -0.00035 0.00123 -0.00678 -0.00566 1.86648 A29 1.91709 -0.00081 0.00697 -0.00156 0.00538 1.92246 A30 1.84193 0.00137 -0.00199 0.01900 0.01686 1.85879 A31 2.18648 0.00010 -0.00476 -0.00343 -0.00826 2.17822 A32 1.75929 -0.00053 0.00365 0.00116 0.00473 1.76402 A33 1.81048 0.00206 -0.00075 0.00666 0.00582 1.81630 A34 2.05703 -0.00301 -0.00885 -0.03992 -0.04866 2.00836 D1 0.00968 -0.00035 -0.00176 -0.00798 -0.00974 -0.00007 D2 3.12067 -0.00034 -0.00482 0.00096 -0.00384 3.11682 D3 -3.13365 -0.00091 -0.00099 -0.03119 -0.03214 3.11740 D4 -0.02266 -0.00090 -0.00405 -0.02224 -0.02624 -0.04889 D5 -0.01165 0.00016 0.00124 0.00013 0.00136 -0.01030 D6 3.11490 0.00022 -0.00016 0.00631 0.00612 3.12102 D7 3.13164 0.00071 0.00049 0.02298 0.02358 -3.12796 D8 -0.02499 0.00077 -0.00092 0.02916 0.02835 0.00336 D9 1.39134 0.00027 0.00720 0.00664 0.01386 1.40520 D10 -2.77829 -0.00144 0.00688 -0.01149 -0.00459 -2.78287 D11 -0.75498 0.00088 0.00057 0.01456 0.01525 -0.73973 D12 -1.75199 -0.00029 0.00798 -0.01668 -0.00869 -1.76068 D13 0.36157 -0.00200 0.00766 -0.03481 -0.02714 0.33443 D14 2.38487 0.00032 0.00135 -0.00876 -0.00730 2.37757 D15 0.00055 0.00029 0.00113 0.00964 0.01079 0.01134 D16 3.13370 0.00039 0.00074 0.01780 0.01855 -3.13093 D17 -3.11079 0.00026 0.00416 0.00077 0.00493 -3.10587 D18 0.02236 0.00036 0.00377 0.00892 0.01268 0.03504 D19 -1.41294 0.00039 0.00520 0.00682 0.01199 -1.40095 D20 2.73578 -0.00047 0.00616 -0.00129 0.00481 2.74059 D21 0.67142 -0.00046 0.00557 0.00599 0.01148 0.68290 D22 1.69827 0.00040 0.00217 0.01565 0.01781 1.71608 D23 -0.43620 -0.00046 0.00313 0.00753 0.01062 -0.42557 D24 -2.50056 -0.00045 0.00253 0.01482 0.01729 -2.48326 D25 -0.00894 -0.00003 0.00007 -0.00337 -0.00333 -0.01227 D26 3.13532 -0.00001 0.00002 0.00037 0.00037 3.13569 D27 3.14111 -0.00013 0.00046 -0.01156 -0.01111 3.13000 D28 0.00218 -0.00011 0.00041 -0.00782 -0.00740 -0.00522 D29 0.00699 -0.00017 -0.00059 -0.00452 -0.00512 0.00187 D30 -3.12407 -0.00021 -0.00001 -0.00682 -0.00681 -3.13088 D31 -3.13726 -0.00018 -0.00054 -0.00825 -0.00881 3.13712 D32 0.01486 -0.00022 0.00004 -0.01055 -0.01050 0.00436 D33 0.00338 0.00009 -0.00007 0.00611 0.00607 0.00945 D34 -3.12308 0.00002 0.00134 -0.00015 0.00125 -3.12183 D35 3.13441 0.00014 -0.00066 0.00842 0.00777 -3.14101 D36 0.00795 0.00007 0.00076 0.00216 0.00294 0.01089 D37 -0.40231 0.00043 -0.00022 0.01604 0.01579 -0.38652 D38 1.72289 0.00109 -0.00195 0.02393 0.02190 1.74478 D39 -2.55726 0.00019 -0.00160 0.01877 0.01715 -2.54011 D40 0.84999 -0.00068 0.00431 0.00744 0.01176 0.86176 D41 -1.28690 0.00206 0.01277 0.04825 0.06101 -1.22589 D42 -1.33601 0.00019 0.00176 0.02223 0.02409 -1.31192 D43 2.81029 0.00293 0.01022 0.06304 0.07333 2.88362 D44 2.93432 0.00026 -0.00190 0.02079 0.01898 2.95330 D45 0.79743 0.00300 0.00656 0.06160 0.06823 0.86566 D46 -0.30898 0.00017 -0.00417 -0.02019 -0.02437 -0.33335 D47 1.64534 0.00105 -0.00630 -0.02814 -0.03432 1.61102 Item Value Threshold Converged? Maximum Force 0.004734 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.155739 0.001800 NO RMS Displacement 0.024821 0.001200 NO Predicted change in Energy=-6.133350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.829582 0.117117 -1.772255 2 6 0 -2.424295 0.125837 -1.850571 3 6 0 -1.733047 1.347469 -1.902083 4 6 0 -2.431173 2.553844 -1.862422 5 6 0 -3.830722 2.549046 -1.785581 6 6 0 -4.525746 1.341875 -1.746489 7 1 0 -0.645925 1.351945 -1.972734 8 1 0 -1.893100 3.499497 -1.896925 9 1 0 -4.374340 3.493262 -1.764842 10 1 0 -5.614363 1.341880 -1.705400 11 6 0 -1.649587 -1.159030 -1.848063 12 1 0 -1.541939 -1.546803 -0.813505 13 1 0 -0.645662 -1.060318 -2.306210 14 6 0 -4.582819 -1.167209 -1.747631 15 1 0 -4.600175 -1.634234 -0.753556 16 1 0 -5.639690 -1.013174 -2.051239 17 8 0 -2.243983 -2.226197 -2.599312 18 16 0 -3.844544 -2.328545 -2.984674 19 8 0 -4.209693 -1.748536 -4.279836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407495 0.000000 3 C 2.434354 1.404586 0.000000 4 C 2.810928 2.428046 1.394379 0.000000 5 C 2.431965 2.802535 2.420248 1.401665 0.000000 6 C 1.409020 2.430160 2.797035 2.422715 1.393502 7 H 3.420623 2.163531 1.089425 2.154957 3.407493 8 H 3.899488 3.415539 2.157978 1.088565 2.161049 9 H 3.419820 3.892246 3.405832 2.160538 1.089722 10 H 2.165630 3.417070 3.886300 3.409723 2.155238 11 C 2.527188 1.500354 2.508470 3.794274 4.302450 12 H 2.986828 2.156799 3.098117 4.325074 4.791600 13 H 3.436395 2.185887 2.672669 4.055510 4.841814 14 C 1.489115 2.518291 3.803768 4.299883 3.791785 15 H 2.167669 3.005951 4.293027 4.845013 4.376866 16 H 2.152180 3.417071 4.566918 4.801443 4.004041 17 O 2.947757 2.474911 3.676720 4.840128 5.097336 18 S 2.729734 3.054060 4.375328 5.205265 5.022838 19 O 3.148509 3.549964 4.623065 5.245712 4.983386 6 7 8 9 10 6 C 0.000000 7 H 3.886425 0.000000 8 H 3.407168 2.484587 0.000000 9 H 2.156786 4.304595 2.484761 0.000000 10 H 1.089392 4.975635 4.305786 2.483875 0.000000 11 C 3.812759 2.707005 4.665144 5.392126 4.689813 12 H 4.256527 3.247982 5.173225 5.859163 5.071943 13 H 4.597702 2.435203 4.745053 5.910263 5.551532 14 C 2.509733 4.679309 5.388415 4.665163 2.713188 15 H 3.138260 5.102915 5.915297 5.231148 3.285093 16 H 2.622975 5.526087 5.867278 4.689467 2.380446 17 O 4.320287 3.968562 5.779277 6.160111 4.988959 18 S 3.933080 4.980079 6.241587 5.971776 4.270927 19 O 4.008538 5.257008 6.211821 5.816249 4.260456 11 12 13 14 15 11 C 0.000000 12 H 1.110075 0.000000 13 H 1.107930 1.807802 0.000000 14 C 2.934962 3.203691 3.978020 0.000000 15 H 3.182724 3.060073 4.286990 1.098452 0.000000 16 H 3.997934 4.313735 5.000755 1.110352 1.774904 17 O 1.434060 2.035571 1.999953 2.704990 3.051045 18 S 2.734499 3.259921 3.507358 1.850413 2.455796 19 O 3.579829 4.378705 4.131726 2.624734 3.549675 16 17 18 19 16 H 0.000000 17 O 3.647278 0.000000 18 S 2.413307 1.649477 0.000000 19 O 2.748145 2.629893 1.465329 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 -0.518940 -0.561721 0.473965 2 6 0 -0.684132 0.806528 0.188220 3 6 0 -1.920450 1.279946 -0.281094 4 6 0 -2.990965 0.403181 -0.453061 5 6 0 -2.829823 -0.960239 -0.170595 6 6 0 -1.603324 -1.441060 0.283671 7 1 0 -2.043272 2.337694 -0.511159 8 1 0 -3.949865 0.773158 -0.811670 9 1 0 -3.665184 -1.644846 -0.315438 10 1 0 -1.476327 -2.504207 0.484587 11 6 0 0.439584 1.775745 0.409445 12 1 0 0.506286 2.056529 1.481348 13 1 0 0.345779 2.694580 -0.202479 14 6 0 0.792438 -1.088636 0.943125 15 1 0 0.961770 -0.921925 2.015567 16 1 0 0.864977 -2.183071 0.770405 17 8 0 1.740570 1.285192 0.058278 18 16 0 2.149107 -0.309548 -0.045055 19 8 0 2.004906 -0.902392 -1.377320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804139 0.7726778 0.6386339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2775520084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006918 -0.002432 0.004992 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755678892639E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 -0.001254414 0.000433414 0.000682889 2 6 -0.000984780 -0.001416885 0.000122455 3 6 -0.000781498 -0.000741408 0.000200874 4 6 -0.000562208 -0.000146812 0.000055447 5 6 0.000717537 0.000157740 -0.000232588 6 6 0.000544858 -0.002125414 -0.000396400 7 1 -0.000045596 0.000111023 -0.000123254 8 1 0.000081257 -0.000220143 -0.000076605 9 1 -0.000036557 -0.000328743 0.000131674 10 1 0.000431856 0.000178036 0.000245786 11 6 -0.000851319 0.001609740 0.000210231 12 1 0.000045402 -0.000601070 0.000013046 13 1 0.000632429 0.000634199 -0.000502061 14 6 0.002359363 0.001850618 -0.005575553 15 1 0.001557916 -0.000082118 0.000849387 16 1 0.000268720 -0.000547450 0.002399937 17 8 0.004627263 0.000388987 0.002916479 18 16 -0.010548281 0.003129636 -0.005261679 19 8 0.003798050 -0.002283350 0.004339937 ------------------------------------------------------------------- Cartesian Forces: Max 0.010548281 RMS 0.002233142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005686190 RMS 0.001098648 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.15D-04 DEPred=-6.13D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.4000D+00 5.0796D-01 Trust test= 1.33D+00 RLast= 1.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.01103 0.01293 0.01524 0.01764 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02157 Eigenvalues --- 0.02224 0.03860 0.05240 0.06609 0.06934 Eigenvalues --- 0.07216 0.08430 0.11194 0.12312 0.12451 Eigenvalues --- 0.13116 0.15998 0.16001 0.16002 0.16026 Eigenvalues --- 0.20215 0.21999 0.22201 0.22814 0.23894 Eigenvalues --- 0.24602 0.25737 0.29754 0.31468 0.33659 Eigenvalues --- 0.33716 0.33719 0.33738 0.35613 0.37248 Eigenvalues --- 0.37445 0.38073 0.40481 0.42079 0.44299 Eigenvalues --- 0.46061 0.46669 0.48279 0.57462 0.70034 Eigenvalues --- 0.86043 RFO step: Lambda=-7.54002351D-04 EMin= 6.76941708D-03 Quartic linear search produced a step of 0.57237. Iteration 1 RMS(Cart)= 0.02724531 RMS(Int)= 0.00085540 Iteration 2 RMS(Cart)= 0.00077282 RMS(Int)= 0.00008854 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 -0.00163 0.00067 -0.00149 -0.00083 2.65895 R2 2.66266 -0.00220 0.00158 -0.00619 -0.00461 2.65805 R3 2.81402 -0.00298 0.01171 -0.01354 -0.00178 2.81224 R4 2.65428 -0.00108 0.00252 -0.00317 -0.00066 2.65362 R5 2.83526 -0.00172 0.00510 -0.00681 -0.00175 2.83350 R6 2.63500 -0.00055 0.00265 -0.00167 0.00098 2.63598 R7 2.05871 -0.00004 0.00027 -0.00038 -0.00010 2.05861 R8 2.64876 -0.00091 0.00058 -0.00135 -0.00075 2.64801 R9 2.05709 -0.00015 0.00035 -0.00077 -0.00042 2.05667 R10 2.63334 -0.00024 0.00295 -0.00129 0.00167 2.63501 R11 2.05928 -0.00026 0.00012 -0.00119 -0.00107 2.05821 R12 2.05865 -0.00042 -0.00030 -0.00145 -0.00175 2.05690 R13 2.09774 0.00023 0.00101 -0.00053 0.00048 2.09822 R14 2.09368 0.00084 -0.00047 0.00132 0.00085 2.09453 R15 2.70998 -0.00076 -0.00121 -0.00009 -0.00134 2.70864 R16 2.07577 0.00078 0.00071 0.00473 0.00543 2.08121 R17 2.09826 -0.00099 0.00618 0.00016 0.00634 2.10460 R18 3.49677 -0.00205 -0.00799 -0.01294 -0.02090 3.47587 R19 3.11706 0.00494 0.00356 0.00905 0.01262 3.12968 R20 2.76907 -0.00569 0.00345 -0.00287 0.00058 2.76965 A1 2.08166 0.00049 0.00112 0.00413 0.00518 2.08685 A2 2.10749 -0.00006 -0.00439 -0.00543 -0.00986 2.09763 A3 2.09378 -0.00043 0.00313 0.00153 0.00464 2.09842 A4 2.09300 -0.00012 -0.00161 -0.00216 -0.00377 2.08923 A5 2.10615 0.00070 0.00142 0.00468 0.00603 2.11217 A6 2.08378 -0.00059 0.00027 -0.00264 -0.00231 2.08147 A7 2.10022 0.00009 0.00113 -0.00026 0.00082 2.10104 A8 2.09099 0.00007 0.00005 0.00092 0.00098 2.09197 A9 2.09198 -0.00016 -0.00116 -0.00066 -0.00181 2.09016 A10 2.09268 -0.00027 -0.00021 0.00058 0.00035 2.09303 A11 2.09810 -0.00006 0.00001 -0.00196 -0.00194 2.09616 A12 2.09239 0.00032 0.00020 0.00140 0.00161 2.09400 A13 2.09730 -0.00021 -0.00059 0.00000 -0.00060 2.09670 A14 2.08999 0.00031 0.00033 0.00185 0.00218 2.09218 A15 2.09586 -0.00010 0.00027 -0.00183 -0.00156 2.09430 A16 2.10141 0.00002 0.00016 -0.00223 -0.00209 2.09931 A17 2.08796 0.00017 0.00119 0.00281 0.00401 2.09197 A18 2.09377 -0.00019 -0.00133 -0.00056 -0.00188 2.09189 A19 1.92920 0.00016 0.00388 0.00197 0.00588 1.93508 A20 1.97239 -0.00018 0.00117 -0.00348 -0.00229 1.97011 A21 2.00687 -0.00004 0.00147 -0.00116 0.00016 2.00703 A22 1.90566 0.00013 0.00032 0.00208 0.00236 1.90802 A23 1.84260 -0.00057 -0.00322 -0.00332 -0.00657 1.83603 A24 1.79800 0.00049 -0.00437 0.00412 -0.00013 1.79787 A25 1.97105 -0.00096 -0.00762 -0.01186 -0.01945 1.95160 A26 1.93617 -0.00039 -0.00141 0.00064 -0.00107 1.93510 A27 1.90544 0.00177 0.00069 0.00192 0.00236 1.90779 A28 1.86648 -0.00006 -0.00324 -0.00435 -0.00781 1.85867 A29 1.92246 -0.00058 0.00308 -0.00431 -0.00129 1.92118 A30 1.85879 0.00023 0.00965 0.01969 0.02933 1.88812 A31 2.17822 -0.00022 -0.00473 -0.00376 -0.00876 2.16946 A32 1.76402 -0.00175 0.00271 -0.00652 -0.00407 1.75994 A33 1.81630 0.00235 0.00333 0.02403 0.02718 1.84348 A34 2.00836 -0.00135 -0.02785 -0.02304 -0.05061 1.95775 D1 -0.00007 -0.00039 -0.00558 -0.01212 -0.01771 -0.01778 D2 3.11682 -0.00075 -0.00220 -0.01788 -0.02008 3.09675 D3 3.11740 -0.00037 -0.01840 -0.00083 -0.01925 3.09815 D4 -0.04889 -0.00073 -0.01502 -0.00659 -0.02162 -0.07051 D5 -0.01030 0.00033 0.00078 0.01108 0.01185 0.00156 D6 3.12102 0.00027 0.00351 0.01311 0.01661 3.13763 D7 -3.12796 0.00031 0.01350 -0.00002 0.01360 -3.11436 D8 0.00336 0.00024 0.01623 0.00201 0.01835 0.02171 D9 1.40520 -0.00044 0.00793 -0.01870 -0.01077 1.39444 D10 -2.78287 -0.00145 -0.00263 -0.03198 -0.03446 -2.81734 D11 -0.73973 -0.00032 0.00873 -0.00641 0.00236 -0.73737 D12 -1.76068 -0.00041 -0.00498 -0.00731 -0.01231 -1.77299 D13 0.33443 -0.00142 -0.01554 -0.02058 -0.03601 0.29842 D14 2.37757 -0.00029 -0.00418 0.00499 0.00081 2.37839 D15 0.01134 0.00017 0.00617 0.00435 0.01053 0.02188 D16 -3.13093 0.00008 0.01062 0.00431 0.01492 -3.11601 D17 -3.10587 0.00051 0.00282 0.00993 0.01274 -3.09313 D18 0.03504 0.00042 0.00726 0.00989 0.01713 0.05217 D19 -1.40095 0.00037 0.00686 -0.00008 0.00675 -1.39419 D20 2.74059 0.00021 0.00275 -0.00175 0.00093 2.74152 D21 0.68290 -0.00027 0.00657 -0.00373 0.00269 0.68559 D22 1.71608 0.00002 0.01019 -0.00580 0.00437 1.72045 D23 -0.42557 -0.00014 0.00608 -0.00747 -0.00145 -0.42702 D24 -2.48326 -0.00063 0.00990 -0.00946 0.00031 -2.48295 D25 -0.01227 0.00011 -0.00191 0.00463 0.00268 -0.00959 D26 3.13569 -0.00002 0.00021 -0.00023 -0.00003 3.13565 D27 3.13000 0.00020 -0.00636 0.00467 -0.00171 3.12830 D28 -0.00522 0.00007 -0.00424 -0.00019 -0.00442 -0.00964 D29 0.00187 -0.00017 -0.00293 -0.00574 -0.00867 -0.00680 D30 -3.13088 -0.00019 -0.00390 -0.00856 -0.01242 3.13988 D31 3.13712 -0.00003 -0.00504 -0.00091 -0.00597 3.13114 D32 0.00436 -0.00005 -0.00601 -0.00373 -0.00973 -0.00536 D33 0.00945 -0.00006 0.00347 -0.00219 0.00134 0.01079 D34 -3.12183 0.00001 0.00071 -0.00424 -0.00345 -3.12528 D35 -3.14101 -0.00004 0.00445 0.00066 0.00511 -3.13590 D36 0.01089 0.00003 0.00169 -0.00140 0.00032 0.01122 D37 -0.38652 0.00095 0.00904 0.02627 0.03531 -0.35121 D38 1.74478 0.00072 0.01253 0.02564 0.03809 1.78288 D39 -2.54011 0.00085 0.00982 0.02837 0.03816 -2.50195 D40 0.86176 -0.00013 0.00673 0.02136 0.02804 0.88979 D41 -1.22589 0.00118 0.03492 0.04035 0.07532 -1.15057 D42 -1.31192 0.00026 0.01379 0.03791 0.05174 -1.26018 D43 2.88362 0.00157 0.04197 0.05690 0.09902 2.98264 D44 2.95330 0.00050 0.01086 0.03440 0.04532 2.99862 D45 0.86566 0.00181 0.03905 0.05339 0.09260 0.95825 D46 -0.33335 0.00000 -0.01395 -0.02895 -0.04288 -0.37623 D47 1.61102 0.00122 -0.01964 -0.01363 -0.03301 1.57801 Item Value Threshold Converged? Maximum Force 0.005686 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.188648 0.001800 NO RMS Displacement 0.027194 0.001200 NO Predicted change in Energy=-5.171398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.838650 0.118298 -1.771824 2 6 0 -2.433972 0.118796 -1.853568 3 6 0 -1.741235 1.338486 -1.919510 4 6 0 -2.435839 2.547436 -1.878127 5 6 0 -3.833790 2.547423 -1.781777 6 6 0 -4.532213 1.341453 -1.735386 7 1 0 -0.655386 1.341504 -2.006967 8 1 0 -1.893921 3.490153 -1.923986 9 1 0 -4.375234 3.491856 -1.747908 10 1 0 -5.619039 1.346638 -1.675904 11 6 0 -1.658562 -1.164457 -1.836871 12 1 0 -1.550386 -1.547832 -0.800459 13 1 0 -0.655632 -1.067951 -2.298735 14 6 0 -4.586862 -1.168022 -1.757225 15 1 0 -4.579479 -1.634555 -0.759620 16 1 0 -5.656353 -1.008037 -2.023569 17 8 0 -2.251773 -2.240177 -2.575399 18 16 0 -3.852197 -2.313034 -2.995138 19 8 0 -4.109864 -1.700254 -4.301354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.431012 1.404236 0.000000 4 C 2.807114 2.428765 1.394901 0.000000 5 C 2.429150 2.804082 2.420596 1.401267 0.000000 6 C 1.406579 2.431352 2.797046 2.422716 1.394386 7 H 3.418288 2.163773 1.089370 2.154272 3.406935 8 H 3.895450 3.415064 2.157082 1.088344 2.161493 9 H 3.416048 3.893224 3.406523 2.161050 1.089157 10 H 2.165134 3.418160 3.885457 3.408163 2.154115 11 C 2.530311 1.499426 2.505671 3.792626 4.302639 12 H 2.992606 2.160419 3.101537 4.326271 4.790411 13 H 3.437503 2.183812 2.667075 4.051799 4.841370 14 C 1.488172 2.510004 3.795592 4.294898 3.791076 15 H 2.155430 2.978953 4.270825 4.830663 4.369188 16 H 2.153150 3.417952 4.565649 4.799402 4.002686 17 O 2.954034 2.473660 3.673918 4.841623 5.104286 18 S 2.721775 3.037819 4.352785 5.184395 5.009654 19 O 3.127173 3.479830 4.529628 5.168874 4.946438 6 7 8 9 10 6 C 0.000000 7 H 3.886328 0.000000 8 H 3.407795 2.481441 0.000000 9 H 2.156162 4.304462 2.487553 0.000000 10 H 1.088465 4.974685 4.304963 2.480765 0.000000 11 C 3.814152 2.704651 4.661371 5.391611 4.692216 12 H 4.255978 3.256525 5.173164 5.854561 5.069349 13 H 4.598964 2.427057 4.738155 5.910219 5.554599 14 C 2.510165 4.670824 5.383153 4.664691 2.719470 15 H 3.132248 5.080484 5.901746 5.224798 3.287518 16 H 2.620466 5.525423 5.865111 4.686821 2.380495 17 O 4.328291 3.962323 5.778329 6.168471 5.001281 18 S 3.924878 4.954970 6.217651 5.960360 4.272623 19 O 4.001818 5.142949 6.123937 5.792108 4.295829 11 12 13 14 15 11 C 0.000000 12 H 1.110329 0.000000 13 H 1.108377 1.809891 0.000000 14 C 2.929385 3.206219 3.969611 0.000000 15 H 3.148527 3.030609 4.252822 1.101328 0.000000 16 H 4.005204 4.318141 5.008645 1.113709 1.774754 17 O 1.433352 2.030197 1.999580 2.696584 3.013644 18 S 2.733651 3.271159 3.500462 1.839351 2.446797 19 O 3.517049 4.339404 4.042525 2.642610 3.573336 16 17 18 19 16 H 0.000000 17 O 3.662493 0.000000 18 S 2.429392 1.656154 0.000000 19 O 2.838855 2.592863 1.465636 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 -0.521988 -0.570733 0.475158 2 6 0 -0.663762 0.801526 0.198379 3 6 0 -1.889249 1.291703 -0.280981 4 6 0 -2.972331 0.430877 -0.458912 5 6 0 -2.835865 -0.933318 -0.169262 6 6 0 -1.617361 -1.433194 0.288650 7 1 0 -1.994608 2.349564 -0.518799 8 1 0 -3.921706 0.816657 -0.825456 9 1 0 -3.682536 -1.604475 -0.306957 10 1 0 -1.511931 -2.496170 0.497750 11 6 0 0.464584 1.759051 0.439745 12 1 0 0.529376 2.031317 1.514223 13 1 0 0.383850 2.682245 -0.168281 14 6 0 0.787778 -1.110753 0.930730 15 1 0 0.954415 -0.929078 2.004112 16 1 0 0.834162 -2.214020 0.785829 17 8 0 1.764811 1.261086 0.099252 18 16 0 2.137840 -0.344999 -0.056270 19 8 0 1.946777 -0.826961 -1.427145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9810281 0.7766190 0.6457309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7086152038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008568 -0.001535 0.004749 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762290038678E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 -0.000616366 -0.000596746 -0.000161640 2 6 0.000174413 0.000471730 0.000401981 3 6 -0.000607726 -0.000412715 0.000011947 4 6 -0.000685431 -0.000196706 0.000197936 5 6 0.000851986 -0.000089684 0.000078534 6 6 0.000621547 -0.000518460 -0.000236501 7 1 0.000065078 0.000032843 0.000137824 8 1 0.000000365 -0.000037723 -0.000103714 9 1 -0.000023216 -0.000031419 -0.000111370 10 1 0.000012531 -0.000022816 -0.000063379 11 6 -0.000799244 0.000412186 -0.000324215 12 1 0.000185663 0.000158413 0.000152354 13 1 0.000692176 0.000549884 -0.000266653 14 6 -0.000993072 0.003309823 -0.001892546 15 1 0.000915717 -0.000897921 0.000209972 16 1 0.002519254 -0.001736624 0.001439849 17 8 0.003784382 -0.000754710 0.003566690 18 16 -0.007135204 0.002628156 -0.007776014 19 8 0.001037146 -0.002267512 0.004738948 ------------------------------------------------------------------- Cartesian Forces: Max 0.007776014 RMS 0.001914117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005353859 RMS 0.000914708 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -6.61D-04 DEPred=-5.17D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.4000D+00 6.6365D-01 Trust test= 1.28D+00 RLast= 2.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.00912 0.01202 0.01538 0.01692 Eigenvalues --- 0.02151 0.02154 0.02155 0.02156 0.02163 Eigenvalues --- 0.02218 0.03649 0.05256 0.06694 0.07146 Eigenvalues --- 0.07323 0.09370 0.11360 0.12443 0.12884 Eigenvalues --- 0.13205 0.15991 0.16001 0.16003 0.16022 Eigenvalues --- 0.20133 0.21999 0.22123 0.22766 0.23931 Eigenvalues --- 0.24606 0.25802 0.29769 0.31296 0.33669 Eigenvalues --- 0.33714 0.33719 0.33735 0.35598 0.37261 Eigenvalues --- 0.37717 0.39010 0.40416 0.42129 0.44426 Eigenvalues --- 0.46049 0.46708 0.48224 0.57627 0.69265 Eigenvalues --- 0.83818 RFO step: Lambda=-3.72456491D-04 EMin= 6.50348617D-03 Quartic linear search produced a step of 0.44507. Iteration 1 RMS(Cart)= 0.01704040 RMS(Int)= 0.00036291 Iteration 2 RMS(Cart)= 0.00033214 RMS(Int)= 0.00009165 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00057 -0.00037 -0.00016 -0.00050 2.65844 R2 2.65805 -0.00080 -0.00205 0.00059 -0.00147 2.65658 R3 2.81224 -0.00108 -0.00079 0.00048 -0.00022 2.81201 R4 2.65362 -0.00074 -0.00029 0.00076 0.00046 2.65408 R5 2.83350 -0.00064 -0.00078 0.00241 0.00158 2.83508 R6 2.63598 -0.00036 0.00044 0.00116 0.00160 2.63758 R7 2.05861 0.00005 -0.00005 0.00051 0.00047 2.05908 R8 2.64801 -0.00093 -0.00033 -0.00088 -0.00120 2.64681 R9 2.05667 -0.00003 -0.00019 0.00016 -0.00002 2.05665 R10 2.63501 -0.00011 0.00074 0.00144 0.00219 2.63720 R11 2.05821 -0.00002 -0.00048 0.00013 -0.00034 2.05786 R12 2.05690 -0.00002 -0.00078 0.00017 -0.00061 2.05630 R13 2.09822 0.00011 0.00021 0.00088 0.00109 2.09931 R14 2.09453 0.00079 0.00038 0.00261 0.00299 2.09752 R15 2.70864 0.00027 -0.00060 0.00015 -0.00054 2.70810 R16 2.08121 0.00058 0.00242 0.00250 0.00492 2.08613 R17 2.10460 -0.00301 0.00282 -0.00753 -0.00471 2.09989 R18 3.47587 -0.00072 -0.00930 0.00087 -0.00837 3.46750 R19 3.12968 0.00482 0.00562 0.01025 0.01581 3.14549 R20 2.76965 -0.00535 0.00026 -0.00712 -0.00687 2.76279 A1 2.08685 -0.00023 0.00231 -0.00058 0.00168 2.08853 A2 2.09763 0.00026 -0.00439 -0.00252 -0.00689 2.09074 A3 2.09842 -0.00002 0.00207 0.00294 0.00500 2.10342 A4 2.08923 0.00020 -0.00168 0.00017 -0.00149 2.08775 A5 2.11217 -0.00024 0.00268 -0.00113 0.00144 2.11361 A6 2.08147 0.00003 -0.00103 0.00115 0.00019 2.08166 A7 2.10104 0.00001 0.00037 0.00034 0.00067 2.10171 A8 2.09197 0.00003 0.00044 0.00035 0.00080 2.09277 A9 2.09016 -0.00003 -0.00081 -0.00069 -0.00149 2.08868 A10 2.09303 -0.00010 0.00015 -0.00033 -0.00018 2.09284 A11 2.09616 0.00002 -0.00087 0.00005 -0.00082 2.09533 A12 2.09400 0.00007 0.00072 0.00026 0.00098 2.09497 A13 2.09670 0.00000 -0.00027 -0.00008 -0.00035 2.09635 A14 2.09218 0.00003 0.00097 0.00027 0.00124 2.09341 A15 2.09430 -0.00003 -0.00069 -0.00020 -0.00090 2.09340 A16 2.09931 0.00012 -0.00093 0.00055 -0.00039 2.09892 A17 2.09197 -0.00008 0.00179 0.00009 0.00188 2.09385 A18 2.09189 -0.00004 -0.00084 -0.00064 -0.00148 2.09041 A19 1.93508 -0.00038 0.00262 0.00222 0.00485 1.93993 A20 1.97011 -0.00026 -0.00102 -0.00376 -0.00469 1.96541 A21 2.00703 0.00025 0.00007 0.00415 0.00401 2.01104 A22 1.90802 0.00007 0.00105 -0.00078 0.00026 1.90828 A23 1.83603 0.00000 -0.00292 -0.00054 -0.00348 1.83255 A24 1.79787 0.00038 -0.00006 -0.00147 -0.00138 1.79649 A25 1.95160 -0.00019 -0.00866 0.00083 -0.00780 1.94380 A26 1.93510 0.00059 -0.00047 0.01019 0.00945 1.94455 A27 1.90779 0.00137 0.00105 0.00460 0.00536 1.91316 A28 1.85867 0.00001 -0.00347 -0.00223 -0.00569 1.85298 A29 1.92118 -0.00067 -0.00057 -0.01520 -0.01576 1.90542 A30 1.88812 -0.00120 0.01306 0.00148 0.01441 1.90253 A31 2.16946 0.00009 -0.00390 0.00421 -0.00011 2.16935 A32 1.75994 -0.00199 -0.00181 -0.01278 -0.01485 1.74510 A33 1.84348 0.00073 0.01210 0.00101 0.01290 1.85638 A34 1.95775 0.00073 -0.02253 0.00293 -0.01936 1.93840 D1 -0.01778 -0.00020 -0.00788 0.00643 -0.00148 -0.01926 D2 3.09675 -0.00050 -0.00894 0.01483 0.00586 3.10260 D3 3.09815 -0.00008 -0.00857 -0.00087 -0.00949 3.08866 D4 -0.07051 -0.00039 -0.00962 0.00752 -0.00215 -0.07266 D5 0.00156 0.00021 0.00528 -0.00577 -0.00048 0.00108 D6 3.13763 0.00005 0.00739 -0.00594 0.00144 3.13907 D7 -3.11436 0.00009 0.00605 0.00162 0.00777 -3.10659 D8 0.02171 -0.00007 0.00817 0.00144 0.00969 0.03140 D9 1.39444 -0.00093 -0.00479 -0.02672 -0.03149 1.36295 D10 -2.81734 -0.00065 -0.01534 -0.02220 -0.03752 -2.85486 D11 -0.73737 -0.00090 0.00105 -0.01121 -0.01015 -0.74752 D12 -1.77299 -0.00082 -0.00548 -0.03412 -0.03962 -1.81261 D13 0.29842 -0.00054 -0.01603 -0.02961 -0.04565 0.25277 D14 2.37839 -0.00079 0.00036 -0.01861 -0.01827 2.36011 D15 0.02188 0.00006 0.00469 -0.00232 0.00239 0.02426 D16 -3.11601 -0.00008 0.00664 -0.00031 0.00634 -3.10967 D17 -3.09313 0.00036 0.00567 -0.01054 -0.00484 -3.09796 D18 0.05217 0.00022 0.00762 -0.00852 -0.00089 0.05128 D19 -1.39419 -0.00005 0.00301 -0.02045 -0.01746 -1.41165 D20 2.74152 0.00033 0.00041 -0.01836 -0.01801 2.72351 D21 0.68559 -0.00015 0.00120 -0.01661 -0.01555 0.67004 D22 1.72045 -0.00034 0.00195 -0.01210 -0.01017 1.71028 D23 -0.42702 0.00003 -0.00065 -0.01001 -0.01072 -0.43774 D24 -2.48295 -0.00045 0.00014 -0.00826 -0.00826 -2.49122 D25 -0.00959 0.00007 0.00119 -0.00249 -0.00132 -0.01091 D26 3.13565 0.00003 -0.00002 0.00457 0.00454 3.14019 D27 3.12830 0.00021 -0.00076 -0.00450 -0.00525 3.12304 D28 -0.00964 0.00018 -0.00197 0.00256 0.00060 -0.00904 D29 -0.00680 -0.00006 -0.00386 0.00319 -0.00068 -0.00748 D30 3.13988 0.00001 -0.00553 0.00591 0.00040 3.14028 D31 3.13114 -0.00002 -0.00266 -0.00387 -0.00654 3.12460 D32 -0.00536 0.00005 -0.00433 -0.00114 -0.00546 -0.01082 D33 0.01079 -0.00008 0.00059 0.00096 0.00158 0.01237 D34 -3.12528 0.00008 -0.00154 0.00114 -0.00035 -3.12563 D35 -3.13590 -0.00015 0.00227 -0.00176 0.00051 -3.13539 D36 0.01122 0.00001 0.00014 -0.00159 -0.00142 0.00979 D37 -0.35121 0.00061 0.01572 0.02580 0.04159 -0.30962 D38 1.78288 0.00029 0.01695 0.03077 0.04768 1.83055 D39 -2.50195 0.00052 0.01698 0.02911 0.04610 -2.45585 D40 0.88979 0.00031 0.01248 0.01429 0.02669 0.91648 D41 -1.15057 0.00006 0.03352 0.01595 0.04953 -1.10104 D42 -1.26018 0.00008 0.02303 0.02018 0.04314 -1.21704 D43 2.98264 -0.00017 0.04407 0.02185 0.06599 3.04862 D44 2.99862 0.00111 0.02017 0.03027 0.05048 3.04910 D45 0.95825 0.00086 0.04121 0.03194 0.07333 1.03159 D46 -0.37623 -0.00033 -0.01908 -0.02244 -0.04146 -0.41768 D47 1.57801 -0.00026 -0.01469 -0.02680 -0.04121 1.53680 Item Value Threshold Converged? Maximum Force 0.005354 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.086164 0.001800 NO RMS Displacement 0.017007 0.001200 NO Predicted change in Energy=-2.639649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.844099 0.120349 -1.767787 2 6 0 -2.439537 0.116504 -1.846815 3 6 0 -1.744948 1.335145 -1.917623 4 6 0 -2.437419 2.546439 -1.880841 5 6 0 -3.834824 2.549472 -1.785881 6 6 0 -4.535872 1.343780 -1.737045 7 1 0 -0.659175 1.337094 -2.009043 8 1 0 -1.893078 3.487314 -1.934810 9 1 0 -4.375554 3.494235 -1.755904 10 1 0 -5.622396 1.352526 -1.678328 11 6 0 -1.666014 -1.168882 -1.831591 12 1 0 -1.542196 -1.549930 -0.795452 13 1 0 -0.668787 -1.072489 -2.309351 14 6 0 -4.587717 -1.168559 -1.760848 15 1 0 -4.548971 -1.650009 -0.768189 16 1 0 -5.664555 -1.016932 -1.989387 17 8 0 -2.265193 -2.250838 -2.555488 18 16 0 -3.865782 -2.302973 -3.009388 19 8 0 -4.064268 -1.664522 -4.309556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406788 0.000000 3 C 2.429941 1.404477 0.000000 4 C 2.806678 2.430175 1.395745 0.000000 5 C 2.429207 2.805329 2.420646 1.400631 0.000000 6 C 1.405802 2.431641 2.796773 2.422926 1.395545 7 H 3.417954 2.164682 1.089616 2.154322 3.406524 8 H 3.894975 3.415951 2.157329 1.088331 2.161505 9 H 3.415508 3.894290 3.407039 2.161086 1.088975 10 H 2.165319 3.418586 3.884864 3.407421 2.153987 11 C 2.531845 1.500262 2.506747 3.794878 4.304878 12 H 3.005665 2.165083 3.102263 4.331251 4.800227 13 H 3.434932 2.182475 2.666135 4.050719 4.839050 14 C 1.488053 2.504686 3.791365 4.294111 3.793577 15 H 2.151792 2.955285 4.253808 4.827714 4.379650 16 H 2.157911 3.421366 4.571732 4.808722 4.013548 17 O 2.955663 2.477281 3.679239 4.847544 5.108719 18 S 2.722964 3.039674 4.350378 5.179830 5.004412 19 O 3.113652 3.446287 4.483145 5.126157 4.917247 6 7 8 9 10 6 C 0.000000 7 H 3.886233 0.000000 8 H 3.408549 2.480216 0.000000 9 H 2.156505 4.304510 2.488924 0.000000 10 H 1.088145 4.974251 4.304755 2.479425 0.000000 11 C 3.815559 2.706497 4.662871 5.393700 4.694033 12 H 4.268753 3.253834 5.176396 5.864639 5.084462 13 H 4.595675 2.428244 4.736134 5.907740 5.551318 14 C 2.512987 4.666191 5.382239 4.667621 2.726397 15 H 3.146685 5.058953 5.899733 5.241078 3.315994 16 H 2.628795 5.531334 5.874968 4.697518 2.390161 17 O 4.329793 3.968772 5.783606 6.172425 5.002445 18 S 3.920036 4.953091 6.210773 5.953042 4.268499 19 O 3.986239 5.088882 6.074117 5.764618 4.295777 11 12 13 14 15 11 C 0.000000 12 H 1.110906 0.000000 13 H 1.109958 1.811818 0.000000 14 C 2.922560 3.217550 3.958295 0.000000 15 H 3.110265 3.008563 4.214799 1.103932 0.000000 16 H 4.004537 4.324744 5.006312 1.111216 1.771056 17 O 1.433064 2.027738 1.999400 2.682704 2.961600 18 S 2.740867 3.296611 3.496415 1.834922 2.432300 19 O 3.483905 4.326998 3.985049 2.648753 3.574413 16 17 18 19 16 H 0.000000 17 O 3.660418 0.000000 18 S 2.435136 1.664521 0.000000 19 O 2.891968 2.580154 1.462003 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 -0.523066 -0.571385 0.482570 2 6 0 -0.657816 0.801412 0.206302 3 6 0 -1.879979 1.295207 -0.278506 4 6 0 -2.966637 0.438140 -0.459376 5 6 0 -2.836348 -0.925791 -0.168714 6 6 0 -1.619706 -1.430221 0.292671 7 1 0 -1.980426 2.352436 -0.522308 8 1 0 -3.911346 0.827392 -0.834173 9 1 0 -3.684186 -1.594750 -0.308466 10 1 0 -1.520304 -2.493291 0.502573 11 6 0 0.475841 1.754765 0.444476 12 1 0 0.537759 2.044415 1.515168 13 1 0 0.402587 2.669425 -0.180053 14 6 0 0.789443 -1.109773 0.931747 15 1 0 0.968912 -0.893471 1.999300 16 1 0 0.831130 -2.215424 0.828789 17 8 0 1.777189 1.249112 0.121243 18 16 0 2.135564 -0.365254 -0.068547 19 8 0 1.909869 -0.794960 -1.447630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9800149 0.7780576 0.6488615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8797231520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002128 -0.001329 0.001770 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765899988498E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.000963355 -0.001104457 -0.001323407 2 6 0.001165178 0.000799314 0.000229402 3 6 -0.000737070 -0.000433389 0.000040149 4 6 -0.000343277 -0.000741585 -0.000157623 5 6 0.000372530 -0.000802029 0.000206607 6 6 0.000863374 0.000147564 0.000155013 7 1 -0.000073341 -0.000061721 0.000320231 8 1 -0.000021770 -0.000037339 0.000100626 9 1 -0.000008629 0.000022363 -0.000125214 10 1 -0.000086439 -0.000159927 -0.000165867 11 6 -0.000448132 0.000426979 -0.000837212 12 1 -0.000050098 0.000635006 -0.000144603 13 1 0.000275023 0.000471294 0.000157344 14 6 -0.001460171 0.002474338 0.001177827 15 1 0.000469366 -0.000484587 0.000156708 16 1 0.002199997 -0.001218193 0.000457031 17 8 0.001872031 -0.001624653 0.003181301 18 16 -0.002453036 0.003054448 -0.005247331 19 8 -0.000572182 -0.001363424 0.001819017 ------------------------------------------------------------------- Cartesian Forces: Max 0.005247331 RMS 0.001272648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797436 RMS 0.000637364 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.61D-04 DEPred=-2.64D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.4000D+00 5.7723D-01 Trust test= 1.37D+00 RLast= 1.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00505 0.00771 0.01224 0.01538 0.01664 Eigenvalues --- 0.02151 0.02154 0.02155 0.02156 0.02164 Eigenvalues --- 0.02220 0.03480 0.05314 0.06777 0.07305 Eigenvalues --- 0.07990 0.09470 0.11314 0.12464 0.12989 Eigenvalues --- 0.14714 0.15999 0.16001 0.16018 0.16077 Eigenvalues --- 0.19847 0.22000 0.22043 0.22854 0.23912 Eigenvalues --- 0.24618 0.25860 0.29842 0.31199 0.33671 Eigenvalues --- 0.33716 0.33723 0.33736 0.35691 0.37258 Eigenvalues --- 0.37456 0.38541 0.40399 0.42184 0.44598 Eigenvalues --- 0.46022 0.46934 0.48920 0.57965 0.65505 Eigenvalues --- 0.80745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.63114753D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69275 -0.69275 Iteration 1 RMS(Cart)= 0.01762487 RMS(Int)= 0.00036778 Iteration 2 RMS(Cart)= 0.00034125 RMS(Int)= 0.00013367 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00013367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65844 0.00003 -0.00035 0.00124 0.00093 2.65938 R2 2.65658 -0.00092 -0.00102 -0.00160 -0.00262 2.65396 R3 2.81201 -0.00145 -0.00016 -0.00302 -0.00310 2.80892 R4 2.65408 -0.00140 0.00032 -0.00185 -0.00155 2.65252 R5 2.83508 -0.00110 0.00109 -0.00164 -0.00055 2.83453 R6 2.63758 -0.00083 0.00111 -0.00043 0.00068 2.63826 R7 2.05908 -0.00010 0.00032 -0.00042 -0.00010 2.05898 R8 2.64681 -0.00064 -0.00083 -0.00073 -0.00154 2.64527 R9 2.05665 -0.00005 -0.00002 -0.00010 -0.00012 2.05653 R10 2.63720 -0.00081 0.00152 -0.00052 0.00101 2.63821 R11 2.05786 0.00002 -0.00024 -0.00003 -0.00027 2.05760 R12 2.05630 0.00008 -0.00042 -0.00006 -0.00048 2.05581 R13 2.09931 -0.00036 0.00076 -0.00119 -0.00043 2.09888 R14 2.09752 0.00022 0.00207 -0.00016 0.00191 2.09942 R15 2.70810 0.00026 -0.00038 -0.00071 -0.00120 2.70689 R16 2.08613 0.00037 0.00341 0.00368 0.00709 2.09322 R17 2.09989 -0.00239 -0.00326 -0.00210 -0.00536 2.09453 R18 3.46750 -0.00009 -0.00580 -0.00188 -0.00762 3.45988 R19 3.14549 0.00280 0.01095 0.00487 0.01572 3.16121 R20 2.76279 -0.00214 -0.00476 -0.00277 -0.00753 2.75526 A1 2.08853 -0.00026 0.00117 0.00078 0.00194 2.09047 A2 2.09074 0.00053 -0.00477 -0.00158 -0.00645 2.08429 A3 2.10342 -0.00026 0.00346 0.00101 0.00456 2.10798 A4 2.08775 0.00028 -0.00103 -0.00049 -0.00148 2.08626 A5 2.11361 -0.00024 0.00100 0.00105 0.00188 2.11549 A6 2.08166 -0.00004 0.00013 -0.00063 -0.00037 2.08129 A7 2.10171 -0.00014 0.00047 -0.00012 0.00031 2.10203 A8 2.09277 0.00000 0.00055 -0.00012 0.00045 2.09321 A9 2.08868 0.00014 -0.00103 0.00026 -0.00075 2.08792 A10 2.09284 0.00008 -0.00013 0.00048 0.00036 2.09320 A11 2.09533 -0.00003 -0.00057 -0.00032 -0.00090 2.09443 A12 2.09497 -0.00004 0.00068 -0.00012 0.00054 2.09552 A13 2.09635 0.00010 -0.00024 0.00010 -0.00012 2.09623 A14 2.09341 -0.00006 0.00086 0.00002 0.00087 2.09429 A15 2.09340 -0.00004 -0.00062 -0.00011 -0.00074 2.09266 A16 2.09892 -0.00005 -0.00027 -0.00065 -0.00094 2.09798 A17 2.09385 -0.00014 0.00130 -0.00014 0.00116 2.09501 A18 2.09041 0.00019 -0.00102 0.00080 -0.00022 2.09019 A19 1.93993 -0.00075 0.00336 -0.00317 0.00026 1.94019 A20 1.96541 -0.00012 -0.00325 -0.00057 -0.00372 1.96169 A21 2.01104 0.00012 0.00278 0.00103 0.00344 2.01448 A22 1.90828 0.00010 0.00018 -0.00015 0.00001 1.90829 A23 1.83255 0.00041 -0.00241 -0.00054 -0.00295 1.82960 A24 1.79649 0.00036 -0.00096 0.00382 0.00310 1.79959 A25 1.94380 0.00015 -0.00541 -0.00033 -0.00577 1.93803 A26 1.94455 0.00066 0.00655 0.00381 0.01028 1.95483 A27 1.91316 -0.00004 0.00371 -0.00730 -0.00405 1.90911 A28 1.85298 0.00002 -0.00394 -0.00014 -0.00398 1.84900 A29 1.90542 0.00013 -0.01092 -0.00111 -0.01200 1.89342 A30 1.90253 -0.00095 0.00998 0.00542 0.01537 1.91790 A31 2.16935 -0.00036 -0.00008 -0.00336 -0.00421 2.16514 A32 1.74510 -0.00096 -0.01028 -0.00478 -0.01559 1.72950 A33 1.85638 0.00063 0.00893 0.01425 0.02310 1.87948 A34 1.93840 0.00138 -0.01341 0.01066 -0.00245 1.93594 D1 -0.01926 -0.00002 -0.00103 0.00428 0.00320 -0.01606 D2 3.10260 -0.00034 0.00406 0.00039 0.00442 3.10702 D3 3.08866 0.00031 -0.00658 0.01150 0.00483 3.09349 D4 -0.07266 -0.00001 -0.00149 0.00761 0.00604 -0.06662 D5 0.00108 0.00011 -0.00033 -0.00111 -0.00142 -0.00034 D6 3.13907 0.00001 0.00100 -0.00042 0.00057 3.13965 D7 -3.10659 -0.00023 0.00538 -0.00833 -0.00285 -3.10945 D8 0.03140 -0.00033 0.00671 -0.00764 -0.00086 0.03055 D9 1.36295 -0.00079 -0.02182 -0.02134 -0.04312 1.31983 D10 -2.85486 -0.00023 -0.02599 -0.01923 -0.04522 -2.90007 D11 -0.74752 -0.00102 -0.00703 -0.01484 -0.02182 -0.76934 D12 -1.81261 -0.00046 -0.02745 -0.01406 -0.04153 -1.85414 D13 0.25277 0.00010 -0.03162 -0.01195 -0.04363 0.20914 D14 2.36011 -0.00069 -0.01266 -0.00756 -0.02024 2.33987 D15 0.02426 -0.00009 0.00165 -0.00478 -0.00308 0.02118 D16 -3.10967 -0.00025 0.00439 -0.00795 -0.00355 -3.11322 D17 -3.09796 0.00023 -0.00335 -0.00098 -0.00430 -3.10226 D18 0.05128 0.00007 -0.00062 -0.00416 -0.00476 0.04652 D19 -1.41165 0.00003 -0.01210 -0.00786 -0.01998 -1.43163 D20 2.72351 0.00054 -0.01248 -0.00487 -0.01746 2.70605 D21 0.67004 0.00008 -0.01077 -0.01023 -0.02121 0.64882 D22 1.71028 -0.00029 -0.00705 -0.01173 -0.01878 1.69150 D23 -0.43774 0.00023 -0.00743 -0.00875 -0.01626 -0.45401 D24 -2.49122 -0.00024 -0.00572 -0.01410 -0.02002 -2.51123 D25 -0.01091 0.00010 -0.00091 0.00204 0.00112 -0.00979 D26 3.14019 -0.00004 0.00314 -0.00252 0.00060 3.14080 D27 3.12304 0.00026 -0.00364 0.00521 0.00159 3.12463 D28 -0.00904 0.00012 0.00042 0.00065 0.00107 -0.00797 D29 -0.00748 0.00000 -0.00047 0.00116 0.00067 -0.00681 D30 3.14028 -0.00001 0.00027 -0.00108 -0.00080 3.13947 D31 3.12460 0.00013 -0.00453 0.00572 0.00118 3.12578 D32 -0.01082 0.00013 -0.00378 0.00348 -0.00030 -0.01112 D33 0.01237 -0.00011 0.00110 -0.00163 -0.00052 0.01185 D34 -3.12563 -0.00001 -0.00024 -0.00232 -0.00251 -3.12814 D35 -3.13539 -0.00010 0.00035 0.00061 0.00096 -3.13443 D36 0.00979 0.00000 -0.00098 -0.00007 -0.00104 0.00876 D37 -0.30962 0.00065 0.02881 0.02450 0.05337 -0.25625 D38 1.83055 0.00006 0.03303 0.02073 0.05367 1.88422 D39 -2.45585 0.00047 0.03194 0.02189 0.05380 -2.40205 D40 0.91648 0.00089 0.01849 0.02275 0.04111 0.95759 D41 -1.10104 -0.00044 0.03432 0.00825 0.04266 -1.05837 D42 -1.21704 0.00064 0.02988 0.02851 0.05823 -1.15881 D43 3.04862 -0.00069 0.04571 0.01402 0.05979 3.10841 D44 3.04910 0.00107 0.03497 0.02631 0.06123 3.11033 D45 1.03159 -0.00026 0.05080 0.01181 0.06278 1.09437 D46 -0.41768 -0.00098 -0.02872 -0.02904 -0.05759 -0.47527 D47 1.53680 -0.00026 -0.02855 -0.01164 -0.04002 1.49678 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.083467 0.001800 NO RMS Displacement 0.017654 0.001200 NO Predicted change in Energy=-1.900099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.849712 0.122186 -1.770146 2 6 0 -2.444460 0.113980 -1.845248 3 6 0 -1.748096 1.330796 -1.913681 4 6 0 -2.438760 2.543683 -1.882139 5 6 0 -3.835756 2.549844 -1.793504 6 6 0 -4.539649 1.345183 -1.744837 7 1 0 -0.661857 1.331521 -1.998749 8 1 0 -1.891675 3.482960 -1.934898 9 1 0 -4.375309 3.495216 -1.766838 10 1 0 -5.626029 1.356454 -1.688657 11 6 0 -1.672814 -1.172192 -1.829923 12 1 0 -1.534533 -1.544542 -0.792696 13 1 0 -0.681243 -1.076813 -2.321793 14 6 0 -4.587914 -1.167923 -1.759963 15 1 0 -4.509700 -1.663092 -0.772210 16 1 0 -5.671672 -1.027721 -1.945218 17 8 0 -2.280611 -2.262330 -2.532796 18 16 0 -3.878798 -2.283812 -3.026494 19 8 0 -4.031798 -1.635673 -4.323539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407281 0.000000 3 C 2.428607 1.403655 0.000000 4 C 2.804813 2.429990 1.396105 0.000000 5 C 2.427811 2.805675 2.420505 1.399818 0.000000 6 C 1.404413 2.432233 2.796692 2.422600 1.396081 7 H 3.417187 2.164172 1.089565 2.154141 3.405888 8 H 3.893052 3.415206 2.157053 1.088268 2.161053 9 H 3.413737 3.894494 3.407129 2.160771 1.088833 10 H 2.164570 3.419159 3.884541 3.406704 2.154124 11 C 2.533351 1.499970 2.505520 3.794355 4.305019 12 H 3.015533 2.164838 3.093506 4.326441 4.802212 13 H 3.432361 2.180371 2.664828 4.048476 4.835564 14 C 1.486415 2.498989 3.785736 4.290666 3.793239 15 H 2.149111 2.928244 4.229986 4.818474 4.387035 16 H 2.161590 3.424671 4.577995 4.817740 4.024000 17 O 2.954594 2.479197 3.684756 4.852435 5.110973 18 S 2.714421 3.033492 4.340925 5.166040 4.988622 19 O 3.105324 3.423866 4.452263 5.095608 4.894697 6 7 8 9 10 6 C 0.000000 7 H 3.886120 0.000000 8 H 3.408516 2.478955 0.000000 9 H 2.156417 4.304078 2.489344 0.000000 10 H 1.087890 4.973910 4.304423 2.478853 0.000000 11 C 3.816170 2.705386 4.661476 5.393714 4.694882 12 H 4.276424 3.238497 5.167973 5.866695 5.094984 13 H 4.591975 2.429980 4.733536 5.904028 5.547302 14 C 2.513615 4.660275 5.378757 4.667989 2.730430 15 H 3.161742 5.027723 5.889631 5.255044 3.347197 16 H 2.636721 5.537791 5.885127 4.708432 2.398374 17 O 4.328773 3.977604 5.789396 6.174446 4.999999 18 S 3.904993 4.947282 6.196442 5.935522 4.253724 19 O 3.974056 5.056223 6.040375 5.742886 4.293833 11 12 13 14 15 11 C 0.000000 12 H 1.110678 0.000000 13 H 1.110967 1.812460 0.000000 14 C 2.915942 3.224993 3.947915 0.000000 15 H 3.067191 2.977598 4.171572 1.107684 0.000000 16 H 4.003127 4.325659 5.004857 1.108380 1.769131 17 O 1.432427 2.024796 2.001987 2.668079 2.903030 18 S 2.744784 3.321437 3.489671 1.830889 2.421802 19 O 3.463775 4.325678 3.942782 2.664579 3.583446 16 17 18 19 16 H 0.000000 17 O 3.656337 0.000000 18 S 2.441581 1.672841 0.000000 19 O 2.952153 2.581882 1.458020 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 -0.521458 -0.570753 0.487231 2 6 0 -0.651636 0.802307 0.207589 3 6 0 -1.872166 1.296809 -0.278231 4 6 0 -2.959912 0.440780 -0.460250 5 6 0 -2.832476 -0.922332 -0.168401 6 6 0 -1.617200 -1.428284 0.296529 7 1 0 -1.972030 2.354048 -0.522000 8 1 0 -3.903154 0.831883 -0.836627 9 1 0 -3.680748 -1.590520 -0.308105 10 1 0 -1.520741 -2.490726 0.509641 11 6 0 0.483850 1.754136 0.441263 12 1 0 0.535332 2.063059 1.506872 13 1 0 0.417382 2.658175 -0.201031 14 6 0 0.789901 -1.102000 0.942799 15 1 0 0.979082 -0.839336 2.002130 16 1 0 0.830127 -2.208469 0.891675 17 8 0 1.787755 1.240355 0.145111 18 16 0 2.126054 -0.382204 -0.081284 19 8 0 1.885305 -0.776208 -1.464260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9759063 0.7806169 0.6524620 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0620406560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000220 -0.000906 0.001200 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768400510576E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 -0.000497078 -0.001042744 -0.001337298 2 6 0.001023764 0.001214581 0.000188701 3 6 -0.000397496 -0.000180373 -0.000026961 4 6 -0.000064497 -0.000608250 -0.000135658 5 6 0.000006838 -0.000785400 0.000266386 6 6 0.000677554 0.000686723 0.000310775 7 1 -0.000011451 -0.000060104 0.000257403 8 1 -0.000013339 0.000036644 0.000098636 9 1 -0.000016148 0.000107553 -0.000175430 10 1 -0.000207805 -0.000188425 -0.000222105 11 6 0.000161404 0.000244738 -0.001066660 12 1 -0.000018075 0.000600158 0.000011122 13 1 -0.000034449 0.000282066 0.000336564 14 6 -0.001533508 0.001564484 0.003007987 15 1 0.000027882 0.000024119 -0.000620509 16 1 0.001622428 -0.000840471 -0.000360449 17 8 -0.000341641 -0.001635119 0.002015624 18 16 0.000936180 -0.000056169 -0.002490462 19 8 -0.001320564 0.000635989 -0.000057668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007987 RMS 0.000876594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632454 RMS 0.000445581 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.50D-04 DEPred=-1.90D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.4000D+00 6.3230D-01 Trust test= 1.32D+00 RLast= 2.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.00780 0.01214 0.01529 0.01675 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02168 Eigenvalues --- 0.02209 0.03910 0.05207 0.06769 0.07420 Eigenvalues --- 0.07934 0.09470 0.11332 0.12488 0.12950 Eigenvalues --- 0.14808 0.15999 0.16001 0.16015 0.16097 Eigenvalues --- 0.20018 0.21934 0.22002 0.22928 0.23822 Eigenvalues --- 0.24624 0.26180 0.29802 0.31761 0.33656 Eigenvalues --- 0.33717 0.33723 0.33744 0.35758 0.36816 Eigenvalues --- 0.37279 0.38121 0.40410 0.42180 0.44585 Eigenvalues --- 0.46019 0.46915 0.48873 0.56917 0.65174 Eigenvalues --- 0.82767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.03046761D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28541 -0.09661 -0.18880 Iteration 1 RMS(Cart)= 0.01347633 RMS(Int)= 0.00020670 Iteration 2 RMS(Cart)= 0.00017739 RMS(Int)= 0.00012208 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65938 0.00025 0.00017 0.00003 0.00024 2.65961 R2 2.65396 -0.00026 -0.00103 -0.00019 -0.00123 2.65272 R3 2.80892 -0.00054 -0.00093 -0.00263 -0.00349 2.80543 R4 2.65252 -0.00087 -0.00036 -0.00130 -0.00168 2.65085 R5 2.83453 -0.00041 0.00014 -0.00063 -0.00049 2.83405 R6 2.63826 -0.00058 0.00050 -0.00067 -0.00016 2.63810 R7 2.05898 -0.00003 0.00006 -0.00002 0.00004 2.05902 R8 2.64527 -0.00020 -0.00067 -0.00023 -0.00086 2.64441 R9 2.05653 0.00002 -0.00004 0.00009 0.00005 2.05658 R10 2.63821 -0.00068 0.00070 -0.00092 -0.00020 2.63801 R11 2.05760 0.00010 -0.00014 0.00026 0.00012 2.05772 R12 2.05581 0.00019 -0.00025 0.00044 0.00019 2.05600 R13 2.09888 -0.00019 0.00008 0.00026 0.00034 2.09922 R14 2.09942 -0.00016 0.00111 0.00030 0.00141 2.10083 R15 2.70689 0.00077 -0.00045 0.00113 0.00059 2.70749 R16 2.09322 -0.00056 0.00295 -0.00179 0.00116 2.09438 R17 2.09453 -0.00163 -0.00242 -0.00412 -0.00653 2.08800 R18 3.45988 0.00067 -0.00376 0.00391 0.00021 3.46009 R19 3.16121 0.00071 0.00747 0.00402 0.01141 3.17262 R20 2.75526 0.00047 -0.00344 0.00000 -0.00345 2.75181 A1 2.09047 -0.00033 0.00087 -0.00094 -0.00007 2.09040 A2 2.08429 0.00046 -0.00314 0.00099 -0.00228 2.08200 A3 2.10798 -0.00012 0.00224 0.00006 0.00243 2.11041 A4 2.08626 0.00033 -0.00070 0.00120 0.00052 2.08679 A5 2.11549 -0.00046 0.00081 -0.00157 -0.00095 2.11453 A6 2.08129 0.00013 -0.00007 0.00036 0.00044 2.08173 A7 2.10203 -0.00019 0.00022 -0.00063 -0.00046 2.10157 A8 2.09321 0.00003 0.00028 0.00010 0.00040 2.09361 A9 2.08792 0.00016 -0.00050 0.00054 0.00006 2.08799 A10 2.09320 0.00010 0.00007 0.00012 0.00020 2.09340 A11 2.09443 -0.00002 -0.00041 0.00006 -0.00036 2.09407 A12 2.09552 -0.00009 0.00034 -0.00017 0.00016 2.09567 A13 2.09623 0.00013 -0.00010 0.00025 0.00016 2.09639 A14 2.09429 -0.00011 0.00048 -0.00030 0.00018 2.09447 A15 2.09266 -0.00001 -0.00038 0.00005 -0.00034 2.09232 A16 2.09798 -0.00004 -0.00034 0.00009 -0.00028 2.09770 A17 2.09501 -0.00018 0.00069 -0.00099 -0.00029 2.09473 A18 2.09019 0.00021 -0.00034 0.00090 0.00057 2.09076 A19 1.94019 -0.00061 0.00099 -0.00351 -0.00247 1.93773 A20 1.96169 -0.00014 -0.00195 -0.00125 -0.00311 1.95858 A21 2.01448 0.00012 0.00174 0.00332 0.00469 2.01918 A22 1.90829 0.00005 0.00005 -0.00100 -0.00098 1.90730 A23 1.82960 0.00046 -0.00150 0.00059 -0.00088 1.82872 A24 1.79959 0.00022 0.00062 0.00223 0.00306 1.80265 A25 1.93803 0.00028 -0.00312 0.00465 0.00150 1.93953 A26 1.95483 0.00059 0.00472 0.00389 0.00863 1.96346 A27 1.90911 -0.00032 -0.00014 -0.00324 -0.00375 1.90536 A28 1.84900 0.00008 -0.00221 0.00178 -0.00041 1.84859 A29 1.89342 0.00027 -0.00640 -0.00062 -0.00697 1.88645 A30 1.91790 -0.00090 0.00711 -0.00652 0.00061 1.91851 A31 2.16514 -0.00016 -0.00122 -0.00105 -0.00300 2.16213 A32 1.72950 -0.00050 -0.00725 -0.00654 -0.01431 1.71519 A33 1.87948 -0.00096 0.00903 -0.00932 -0.00034 1.87914 A34 1.93594 0.00146 -0.00435 0.00591 0.00172 1.93766 D1 -0.01606 0.00008 0.00063 0.00503 0.00563 -0.01043 D2 3.10702 -0.00007 0.00237 0.00410 0.00644 3.11346 D3 3.09349 0.00034 -0.00041 0.00896 0.00846 3.10195 D4 -0.06662 0.00019 0.00132 0.00803 0.00927 -0.05734 D5 -0.00034 0.00002 -0.00050 -0.00227 -0.00275 -0.00310 D6 3.13965 -0.00007 0.00044 -0.00478 -0.00435 3.13530 D7 -3.10945 -0.00026 0.00065 -0.00628 -0.00555 -3.11499 D8 0.03055 -0.00035 0.00158 -0.00878 -0.00714 0.02341 D9 1.31983 -0.00047 -0.01825 -0.01014 -0.02841 1.29142 D10 -2.90007 0.00020 -0.01999 -0.00227 -0.02223 -2.92230 D11 -0.76934 -0.00077 -0.00814 -0.01019 -0.01831 -0.78765 D12 -1.85414 -0.00021 -0.01933 -0.00619 -0.02558 -1.87973 D13 0.20914 0.00046 -0.02107 0.00169 -0.01941 0.18973 D14 2.33987 -0.00051 -0.00923 -0.00624 -0.01549 2.32439 D15 0.02118 -0.00011 -0.00043 -0.00410 -0.00449 0.01669 D16 -3.11322 -0.00020 0.00018 -0.00609 -0.00590 -3.11911 D17 -3.10226 0.00004 -0.00214 -0.00316 -0.00527 -3.10753 D18 0.04652 -0.00005 -0.00153 -0.00516 -0.00667 0.03985 D19 -1.43163 -0.00010 -0.00900 -0.01283 -0.02183 -1.45346 D20 2.70605 0.00040 -0.00838 -0.00800 -0.01649 2.68956 D21 0.64882 0.00013 -0.00899 -0.01237 -0.02154 0.62728 D22 1.69150 -0.00024 -0.00728 -0.01375 -0.02102 1.67048 D23 -0.45401 0.00025 -0.00667 -0.00892 -0.01568 -0.46969 D24 -2.51123 -0.00002 -0.00727 -0.01329 -0.02074 -2.53197 D25 -0.00979 0.00005 0.00007 0.00036 0.00043 -0.00936 D26 3.14080 -0.00001 0.00103 -0.00058 0.00043 3.14123 D27 3.12463 0.00013 -0.00054 0.00235 0.00183 3.12646 D28 -0.00797 0.00007 0.00042 0.00141 0.00184 -0.00613 D29 -0.00681 0.00005 0.00006 0.00246 0.00251 -0.00431 D30 3.13947 0.00007 -0.00015 0.00354 0.00338 -3.14033 D31 3.12578 0.00011 -0.00090 0.00341 0.00250 3.12828 D32 -0.01112 0.00013 -0.00112 0.00448 0.00337 -0.00774 D33 0.01185 -0.00008 0.00015 -0.00150 -0.00133 0.01052 D34 -3.12814 0.00001 -0.00078 0.00101 0.00026 -3.12789 D35 -3.13443 -0.00010 0.00037 -0.00257 -0.00221 -3.13664 D36 0.00876 -0.00001 -0.00056 -0.00007 -0.00062 0.00814 D37 -0.25625 0.00022 0.02308 0.02113 0.04428 -0.21197 D38 1.88422 -0.00014 0.02432 0.01916 0.04341 1.92763 D39 -2.40205 0.00017 0.02406 0.01916 0.04321 -2.35884 D40 0.95759 0.00070 0.01677 0.01372 0.03038 0.98797 D41 -1.05837 -0.00038 0.02153 0.01311 0.03468 -1.02369 D42 -1.15881 0.00039 0.02477 0.01039 0.03503 -1.12378 D43 3.10841 -0.00068 0.02952 0.00977 0.03934 -3.13544 D44 3.11033 0.00063 0.02701 0.01215 0.03908 -3.13377 D45 1.09437 -0.00044 0.03176 0.01153 0.04338 1.13775 D46 -0.47527 -0.00065 -0.02426 -0.02089 -0.04495 -0.52023 D47 1.49678 -0.00148 -0.01920 -0.03253 -0.05164 1.44514 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.068174 0.001800 NO RMS Displacement 0.013499 0.001200 NO Predicted change in Energy=-1.043992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.852215 0.121770 -1.772242 2 6 0 -2.446697 0.112762 -1.844553 3 6 0 -1.749169 1.328110 -1.908910 4 6 0 -2.439310 2.541301 -1.881486 5 6 0 -3.836313 2.548506 -1.800611 6 6 0 -4.541314 1.344592 -1.752500 7 1 0 -0.662328 1.328198 -1.986243 8 1 0 -1.891088 3.480099 -1.931477 9 1 0 -4.375696 3.494208 -1.780346 10 1 0 -5.628095 1.356197 -1.702581 11 6 0 -1.677371 -1.174524 -1.831445 12 1 0 -1.523811 -1.536455 -0.792489 13 1 0 -0.691651 -1.080318 -2.336801 14 6 0 -4.586900 -1.168155 -1.755619 15 1 0 -4.486353 -1.672516 -0.773869 16 1 0 -5.671831 -1.038947 -1.920192 17 8 0 -2.293542 -2.273313 -2.513899 18 16 0 -3.888843 -2.274192 -3.037009 19 8 0 -4.017859 -1.599597 -4.321058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407406 0.000000 3 C 2.428320 1.402768 0.000000 4 C 2.803991 2.428831 1.396023 0.000000 5 C 2.426955 2.804606 2.420179 1.399360 0.000000 6 C 1.403760 2.431728 2.796571 2.422224 1.395977 7 H 3.417111 2.163639 1.089588 2.154125 3.405553 8 H 3.892268 3.413974 2.156782 1.088296 2.160762 9 H 3.412835 3.893500 3.406928 2.160522 1.088897 10 H 2.163888 3.418710 3.884511 3.406586 2.154459 11 C 2.532553 1.499712 2.504861 3.793468 4.303827 12 H 3.021770 2.162978 3.082680 4.318813 4.801134 13 H 3.428252 2.178516 2.664950 4.046943 4.831642 14 C 1.484568 2.495822 3.782533 4.288128 3.791962 15 H 2.149032 2.914409 4.217138 4.813881 4.392468 16 H 2.163366 3.425441 4.581524 4.823781 4.031532 17 O 2.952277 2.482908 3.692235 4.858158 5.112618 18 S 2.709541 3.033032 4.339054 5.159976 4.978942 19 O 3.080098 3.396145 4.420054 5.058691 4.857198 6 7 8 9 10 6 C 0.000000 7 H 3.886056 0.000000 8 H 3.408243 2.478613 0.000000 9 H 2.156166 4.303846 2.489241 0.000000 10 H 1.087989 4.973940 4.304483 2.479040 0.000000 11 C 3.815015 2.705160 4.660600 5.392645 4.693545 12 H 4.281049 3.220783 5.157325 5.866574 5.103024 13 H 4.587102 2.434071 4.732900 5.899841 5.541418 14 C 2.513162 4.656955 5.376299 4.667210 2.731163 15 H 3.172330 5.009721 5.884292 5.265005 3.367370 16 H 2.643378 5.541016 5.892022 4.716886 2.405407 17 O 4.326829 3.988755 5.796804 6.175578 4.995080 18 S 3.895033 4.948911 6.190726 5.923738 4.240922 19 O 3.942048 5.028214 6.003046 5.703518 4.264504 11 12 13 14 15 11 C 0.000000 12 H 1.110858 0.000000 13 H 1.111713 1.812582 0.000000 14 C 2.910524 3.231994 3.939347 0.000000 15 H 3.042506 2.965724 4.146471 1.108298 0.000000 16 H 3.997745 4.327274 4.997746 1.104922 1.766585 17 O 1.432741 2.024524 2.005157 2.656286 2.863055 18 S 2.748320 3.342978 3.483915 1.831000 2.416782 19 O 3.443363 4.321466 3.907760 2.662973 3.578737 16 17 18 19 16 H 0.000000 17 O 3.645406 0.000000 18 S 2.439705 1.678877 0.000000 19 O 2.968857 2.587081 1.456196 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 -0.516942 -0.567911 0.490648 2 6 0 -0.647743 0.804255 0.206316 3 6 0 -1.868923 1.297729 -0.276342 4 6 0 -2.956052 0.440549 -0.455986 5 6 0 -2.826864 -0.921972 -0.164341 6 6 0 -1.611259 -1.426432 0.301034 7 1 0 -1.970881 2.355174 -0.518451 8 1 0 -3.900347 0.830941 -0.830540 9 1 0 -3.673832 -1.591671 -0.305219 10 1 0 -1.512892 -2.488835 0.513974 11 6 0 0.489919 1.755137 0.431449 12 1 0 0.530825 2.083679 1.491823 13 1 0 0.427882 2.648380 -0.227470 14 6 0 0.792814 -1.092254 0.952757 15 1 0 0.991466 -0.801026 2.003493 16 1 0 0.838006 -2.196028 0.930535 17 8 0 1.797000 1.235354 0.159216 18 16 0 2.123288 -0.392181 -0.092374 19 8 0 1.848934 -0.772894 -1.470886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743289 0.7836592 0.6553994 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2839851983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001097 -0.001456 0.000716 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769652920590E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 -0.000183908 -0.000346946 -0.000965030 2 6 0.000628202 0.000641058 0.000051002 3 6 0.000065209 0.000057695 -0.000033766 4 6 0.000119112 -0.000243988 -0.000106863 5 6 -0.000217311 -0.000421805 0.000169427 6 6 0.000192910 0.000705316 0.000253182 7 1 -0.000014016 -0.000041859 0.000142193 8 1 -0.000020877 0.000055460 0.000090517 9 1 0.000007827 0.000105119 -0.000111104 10 1 -0.000172178 -0.000132676 -0.000140757 11 6 0.000786120 -0.000024314 -0.001090567 12 1 -0.000082156 0.000312221 -0.000109559 13 1 -0.000351547 0.000037540 0.000359323 14 6 -0.001303166 -0.000536421 0.003026590 15 1 -0.000108407 0.000364130 -0.000349706 16 1 0.000252151 -0.000106343 -0.000543096 17 8 -0.001734240 -0.001481648 0.001151128 18 16 0.003513699 0.000151941 -0.000072649 19 8 -0.001377424 0.000905521 -0.001720266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003513699 RMS 0.000853317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058430 RMS 0.000404933 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.25D-04 DEPred=-1.04D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.4000D+00 4.7517D-01 Trust test= 1.20D+00 RLast= 1.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00820 0.01225 0.01521 0.01732 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02167 Eigenvalues --- 0.02196 0.03864 0.05041 0.06733 0.07290 Eigenvalues --- 0.08108 0.09454 0.11260 0.12540 0.12735 Eigenvalues --- 0.13441 0.15999 0.16001 0.16011 0.16041 Eigenvalues --- 0.21031 0.21940 0.22007 0.22927 0.23819 Eigenvalues --- 0.24626 0.25959 0.29862 0.31723 0.33658 Eigenvalues --- 0.33718 0.33721 0.33743 0.35682 0.37216 Eigenvalues --- 0.37413 0.38063 0.40431 0.42169 0.44403 Eigenvalues --- 0.46023 0.46768 0.48669 0.57879 0.68179 Eigenvalues --- 0.88023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.48780290D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70369 -0.32754 -1.01752 0.64137 Iteration 1 RMS(Cart)= 0.01092702 RMS(Int)= 0.00015182 Iteration 2 RMS(Cart)= 0.00014679 RMS(Int)= 0.00008796 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65961 0.00065 0.00084 0.00101 0.00180 2.66141 R2 2.65272 0.00024 -0.00091 0.00092 -0.00001 2.65271 R3 2.80543 0.00037 -0.00348 0.00302 -0.00054 2.80489 R4 2.65085 -0.00016 -0.00206 0.00124 -0.00082 2.65003 R5 2.83405 0.00019 -0.00156 0.00294 0.00142 2.83547 R6 2.63810 -0.00013 -0.00088 0.00072 -0.00015 2.63795 R7 2.05902 -0.00002 -0.00030 0.00022 -0.00008 2.05894 R8 2.64441 0.00017 -0.00041 0.00000 -0.00040 2.64401 R9 2.05658 0.00003 0.00001 0.00013 0.00014 2.05672 R10 2.63801 -0.00030 -0.00116 0.00062 -0.00053 2.63748 R11 2.05772 0.00009 0.00020 0.00012 0.00033 2.05804 R12 2.05600 0.00016 0.00034 0.00020 0.00054 2.05654 R13 2.09922 -0.00022 -0.00062 0.00052 -0.00011 2.09911 R14 2.10083 -0.00047 -0.00021 -0.00056 -0.00077 2.10006 R15 2.70749 0.00035 0.00031 0.00067 0.00108 2.70857 R16 2.09438 -0.00049 0.00033 -0.00110 -0.00078 2.09360 R17 2.08800 -0.00018 -0.00359 0.00004 -0.00356 2.08444 R18 3.46009 0.00095 0.00265 0.00181 0.00440 3.46449 R19 3.17262 -0.00111 0.00380 -0.00013 0.00371 3.17633 R20 2.75181 0.00206 -0.00085 0.00052 -0.00034 2.75148 A1 2.09040 -0.00019 -0.00040 -0.00047 -0.00083 2.08956 A2 2.08200 0.00017 0.00039 0.00044 0.00066 2.08266 A3 2.11041 0.00002 0.00022 -0.00008 0.00026 2.11066 A4 2.08679 0.00013 0.00076 -0.00029 0.00045 2.08724 A5 2.11453 -0.00024 -0.00089 0.00119 0.00029 2.11482 A6 2.08173 0.00011 0.00005 -0.00085 -0.00075 2.08098 A7 2.10157 -0.00014 -0.00064 0.00035 -0.00030 2.10127 A8 2.09361 0.00002 -0.00006 0.00007 0.00002 2.09364 A9 2.08799 0.00011 0.00072 -0.00043 0.00029 2.08828 A10 2.09340 0.00013 0.00040 -0.00011 0.00029 2.09369 A11 2.09407 -0.00001 -0.00006 0.00026 0.00019 2.09427 A12 2.09567 -0.00012 -0.00031 -0.00018 -0.00048 2.09519 A13 2.09639 0.00012 0.00029 -0.00004 0.00024 2.09662 A14 2.09447 -0.00013 -0.00034 -0.00028 -0.00062 2.09385 A15 2.09232 0.00001 0.00006 0.00031 0.00037 2.09269 A16 2.09770 -0.00005 -0.00030 0.00055 0.00021 2.09791 A17 2.09473 -0.00011 -0.00097 -0.00045 -0.00140 2.09333 A18 2.09076 0.00016 0.00127 -0.00011 0.00117 2.09193 A19 1.93773 -0.00036 -0.00475 0.00062 -0.00407 1.93365 A20 1.95858 0.00008 -0.00058 -0.00059 -0.00125 1.95732 A21 2.01918 -0.00002 0.00203 0.00171 0.00369 2.02287 A22 1.90730 0.00002 -0.00086 -0.00025 -0.00113 1.90617 A23 1.82872 0.00029 0.00050 -0.00148 -0.00091 1.82781 A24 1.80265 0.00002 0.00421 -0.00017 0.00401 1.80666 A25 1.93953 0.00022 0.00389 -0.00057 0.00332 1.94285 A26 1.96346 0.00036 0.00387 0.00133 0.00544 1.96890 A27 1.90536 -0.00097 -0.00760 -0.00207 -0.00954 1.89582 A28 1.84859 0.00003 0.00186 0.00066 0.00233 1.85092 A29 1.88645 0.00055 0.00069 0.00061 0.00127 1.88773 A30 1.91851 -0.00014 -0.00303 0.00013 -0.00262 1.91589 A31 2.16213 -0.00017 -0.00363 -0.00061 -0.00429 2.15784 A32 1.71519 0.00034 -0.00641 -0.00210 -0.00871 1.70648 A33 1.87914 -0.00034 0.00018 0.00022 0.00075 1.87989 A34 1.93766 0.00117 0.01270 0.00566 0.01823 1.95589 D1 -0.01043 0.00014 0.00612 0.00168 0.00783 -0.00260 D2 3.11346 0.00010 0.00243 0.00500 0.00753 3.12099 D3 3.10195 0.00031 0.01386 -0.00263 0.01124 3.11320 D4 -0.05734 0.00027 0.01018 0.00069 0.01094 -0.04641 D5 -0.00310 -0.00007 -0.00217 -0.00205 -0.00423 -0.00733 D6 3.13530 -0.00008 -0.00377 -0.00353 -0.00729 3.12801 D7 -3.11499 -0.00024 -0.00996 0.00232 -0.00771 -3.12270 D8 0.02341 -0.00025 -0.01156 0.00084 -0.01077 0.01264 D9 1.29142 -0.00011 -0.01601 0.00032 -0.01573 1.27569 D10 -2.92230 0.00031 -0.00858 0.00165 -0.00681 -2.92911 D11 -0.78765 -0.00031 -0.01459 0.00123 -0.01326 -0.80092 D12 -1.87973 0.00005 -0.00822 -0.00405 -0.01230 -1.89202 D13 0.18973 0.00048 -0.00079 -0.00272 -0.00337 0.18636 D14 2.32439 -0.00014 -0.00679 -0.00313 -0.00983 2.31456 D15 0.01669 -0.00012 -0.00585 0.00040 -0.00547 0.01122 D16 -3.11911 -0.00013 -0.00955 0.00166 -0.00788 -3.12700 D17 -3.10753 -0.00008 -0.00222 -0.00288 -0.00518 -3.11271 D18 0.03985 -0.00009 -0.00592 -0.00163 -0.00760 0.03225 D19 -1.45346 0.00005 -0.01168 -0.01271 -0.02439 -1.47786 D20 2.68956 0.00023 -0.00662 -0.01242 -0.01908 2.67048 D21 0.62728 0.00015 -0.01316 -0.01297 -0.02610 0.60118 D22 1.67048 0.00001 -0.01534 -0.00939 -0.02469 1.64579 D23 -0.46969 0.00019 -0.01028 -0.00910 -0.01937 -0.48905 D24 -2.53197 0.00011 -0.01682 -0.00965 -0.02640 -2.55836 D25 -0.00936 0.00001 0.00157 -0.00211 -0.00055 -0.00991 D26 3.14123 -0.00001 -0.00238 0.00184 -0.00053 3.14070 D27 3.12646 0.00002 0.00525 -0.00336 0.00186 3.12832 D28 -0.00613 0.00001 0.00131 0.00058 0.00188 -0.00425 D29 -0.00431 0.00007 0.00245 0.00174 0.00421 -0.00010 D30 -3.14033 0.00006 0.00183 0.00419 0.00602 -3.13431 D31 3.12828 0.00009 0.00640 -0.00221 0.00419 3.13247 D32 -0.00774 0.00008 0.00577 0.00024 0.00600 -0.00174 D33 0.01052 -0.00004 -0.00215 0.00034 -0.00180 0.00872 D34 -3.12789 -0.00003 -0.00054 0.00183 0.00126 -3.12663 D35 -3.13664 -0.00003 -0.00152 -0.00211 -0.00362 -3.14026 D36 0.00814 -0.00002 0.00009 -0.00063 -0.00055 0.00758 D37 -0.21197 0.00026 0.02456 0.02486 0.04929 -0.16268 D38 1.92763 0.00001 0.02016 0.02562 0.04573 1.97336 D39 -2.35884 0.00015 0.02108 0.02471 0.04572 -2.31311 D40 0.98797 0.00076 0.01972 0.00765 0.02737 1.01533 D41 -1.02369 -0.00056 0.00868 0.00227 0.01086 -1.01283 D42 -1.12378 0.00073 0.01889 0.00920 0.02820 -1.09558 D43 -3.13544 -0.00058 0.00785 0.00382 0.01169 -3.12375 D44 -3.13377 0.00047 0.01815 0.00802 0.02611 -3.10766 D45 1.13775 -0.00085 0.00711 0.00264 0.00961 1.14736 D46 -0.52023 -0.00089 -0.02671 -0.02151 -0.04820 -0.56843 D47 1.44514 -0.00074 -0.02496 -0.02047 -0.04581 1.39933 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.040514 0.001800 NO RMS Displacement 0.010946 0.001200 NO Predicted change in Energy=-4.998658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853544 0.120483 -1.773966 2 6 0 -2.446986 0.111714 -1.844611 3 6 0 -1.748998 1.326601 -1.902941 4 6 0 -2.439320 2.539651 -1.877811 5 6 0 -3.836606 2.547067 -1.805975 6 6 0 -4.542078 1.343692 -1.759484 7 1 0 -0.661612 1.326575 -1.971480 8 1 0 -1.890976 3.478725 -1.922587 9 1 0 -4.375676 3.493277 -1.793227 10 1 0 -5.629497 1.354395 -1.717762 11 6 0 -1.676949 -1.176059 -1.835641 12 1 0 -1.505111 -1.525457 -0.795318 13 1 0 -0.699639 -1.083420 -2.356489 14 6 0 -4.588280 -1.168954 -1.749157 15 1 0 -4.477783 -1.676693 -0.770687 16 1 0 -5.672860 -1.046249 -1.908306 17 8 0 -2.303353 -2.284731 -2.493553 18 16 0 -3.891598 -2.264735 -3.043371 19 8 0 -4.019519 -1.578158 -4.320961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408359 0.000000 3 C 2.429088 1.402334 0.000000 4 C 2.804137 2.428176 1.395946 0.000000 5 C 2.426854 2.804189 2.420133 1.399151 0.000000 6 C 1.403755 2.431959 2.796813 2.421964 1.395695 7 H 3.417909 2.163225 1.089544 2.154199 3.405522 8 H 3.892499 3.413501 2.156891 1.088369 2.160338 9 H 3.413024 3.893258 3.406752 2.160101 1.089070 10 H 2.163262 3.418877 3.885014 3.407004 2.155158 11 C 2.534244 1.500466 2.504601 3.793347 4.304261 12 H 3.030183 2.160665 3.069291 4.309250 4.800286 13 H 3.425760 2.177978 2.667408 4.047501 4.829499 14 C 1.484284 2.496870 3.783248 4.288161 3.791708 15 H 2.150834 2.911332 4.212843 4.812340 4.395802 16 H 2.165460 3.428002 4.585535 4.828601 4.036609 17 O 2.950585 2.486907 3.701061 4.865417 5.115652 18 S 2.702240 3.028438 4.334629 5.152646 4.968663 19 O 3.065960 3.385386 4.409049 5.042059 4.834882 6 7 8 9 10 6 C 0.000000 7 H 3.886290 0.000000 8 H 3.407831 2.479006 0.000000 9 H 2.156280 4.303562 2.488109 0.000000 10 H 1.088272 4.974437 4.304796 2.480439 0.000000 11 C 3.816269 2.704170 4.660512 5.393295 4.694649 12 H 4.287750 3.198271 5.144070 5.867168 5.114197 13 H 4.583844 2.440852 4.735052 5.897175 5.536642 14 C 2.513092 4.657877 5.376471 4.667284 2.729910 15 H 3.178770 5.002468 5.881903 5.271110 3.378001 16 H 2.648137 5.544988 5.897307 4.722629 2.408584 17 O 4.326222 4.001176 5.806331 6.178216 4.990823 18 S 3.884872 4.947653 6.184333 5.912013 4.227958 19 O 3.920643 5.023254 5.987901 5.677653 4.238931 11 12 13 14 15 11 C 0.000000 12 H 1.110802 0.000000 13 H 1.111304 1.811474 0.000000 14 C 2.912624 3.246973 3.936711 0.000000 15 H 3.037999 2.976619 4.140183 1.107886 0.000000 16 H 3.998679 4.340335 4.993513 1.103041 1.766308 17 O 1.433313 2.024275 2.008440 2.649523 2.840092 18 S 2.747453 3.360892 3.472163 1.833327 2.419607 19 O 3.438915 4.330726 3.889154 2.665541 3.581084 16 17 18 19 16 H 0.000000 17 O 3.637296 0.000000 18 S 2.438436 1.680839 0.000000 19 O 2.972771 2.604590 1.456019 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 -0.512559 -0.564643 0.493484 2 6 0 -0.645262 0.806815 0.201997 3 6 0 -1.868508 1.297803 -0.276689 4 6 0 -2.954539 0.438441 -0.451896 5 6 0 -2.821931 -0.923572 -0.160420 6 6 0 -1.605560 -1.425133 0.305241 7 1 0 -1.973709 2.355288 -0.517034 8 1 0 -3.901166 0.826645 -0.823029 9 1 0 -3.667108 -1.595340 -0.303521 10 1 0 -1.503161 -2.487622 0.517297 11 6 0 0.493607 1.760011 0.415991 12 1 0 0.521009 2.111430 1.469382 13 1 0 0.437080 2.639108 -0.261498 14 6 0 0.795273 -1.084413 0.965199 15 1 0 0.997851 -0.776582 2.010002 16 1 0 0.845756 -2.186264 0.956672 17 8 0 1.804546 1.233805 0.173235 18 16 0 2.118139 -0.394700 -0.100358 19 8 0 1.829218 -0.784220 -1.473234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696394 0.7858328 0.6570103 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3344161108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002172 -0.000866 0.000287 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770805300983E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 0.000345490 0.000145589 -0.000256566 2 6 -0.000259045 -0.000223945 -0.000035189 3 6 0.000182024 0.000045168 0.000035047 4 6 0.000199132 -0.000015627 -0.000089547 5 6 -0.000273863 -0.000059729 -0.000012496 6 6 -0.000062077 0.000232602 0.000067312 7 1 -0.000000183 -0.000011231 -0.000008224 8 1 0.000007788 0.000021478 0.000059727 9 1 -0.000000950 0.000028004 0.000021168 10 1 -0.000050126 -0.000012911 0.000021107 11 6 0.000762459 0.000273568 -0.000760098 12 1 -0.000101830 -0.000090103 -0.000103506 13 1 -0.000313968 0.000000253 0.000165390 14 6 -0.000323898 -0.000854482 0.001390019 15 1 -0.000034978 0.000414790 -0.000330034 16 1 -0.000457410 0.000317747 -0.000364076 17 8 -0.002541109 -0.000265357 0.000238894 18 16 0.003508033 -0.001034485 0.001233523 19 8 -0.000585490 0.001088672 -0.001272452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508033 RMS 0.000726324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240594 RMS 0.000335871 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.15D-04 DEPred=-5.00D-05 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4000D+00 4.1636D-01 Trust test= 2.31D+00 RLast= 1.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00900 0.01244 0.01532 0.01739 Eigenvalues --- 0.02150 0.02153 0.02155 0.02156 0.02172 Eigenvalues --- 0.02205 0.03945 0.04348 0.06105 0.07054 Eigenvalues --- 0.07727 0.09495 0.11561 0.11864 0.12580 Eigenvalues --- 0.13320 0.15999 0.16001 0.16006 0.16027 Eigenvalues --- 0.20694 0.21822 0.21999 0.22765 0.23979 Eigenvalues --- 0.24623 0.25876 0.29854 0.31407 0.33667 Eigenvalues --- 0.33718 0.33719 0.33736 0.35604 0.37254 Eigenvalues --- 0.37869 0.38617 0.40336 0.42189 0.44346 Eigenvalues --- 0.46088 0.46684 0.48571 0.57749 0.72897 Eigenvalues --- 0.86009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.93964949D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49216 -0.33290 -0.35668 0.14026 0.05717 Iteration 1 RMS(Cart)= 0.00861475 RMS(Int)= 0.00010210 Iteration 2 RMS(Cart)= 0.00011329 RMS(Int)= 0.00003312 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66141 -0.00004 0.00077 -0.00039 0.00036 2.66178 R2 2.65271 0.00021 0.00040 -0.00009 0.00031 2.65302 R3 2.80489 0.00033 -0.00020 0.00077 0.00058 2.80547 R4 2.65003 0.00010 -0.00039 -0.00017 -0.00056 2.64946 R5 2.83547 -0.00006 0.00064 -0.00086 -0.00024 2.83523 R6 2.63795 0.00005 -0.00032 -0.00007 -0.00039 2.63757 R7 2.05894 0.00000 -0.00004 -0.00003 -0.00007 2.05887 R8 2.64401 0.00027 0.00004 -0.00004 0.00000 2.64401 R9 2.05672 0.00002 0.00010 -0.00001 0.00009 2.05681 R10 2.63748 -0.00004 -0.00062 -0.00002 -0.00064 2.63685 R11 2.05804 0.00003 0.00025 -0.00003 0.00023 2.05827 R12 2.05654 0.00005 0.00042 -0.00004 0.00039 2.05692 R13 2.09911 -0.00008 0.00002 -0.00004 -0.00001 2.09910 R14 2.10006 -0.00035 -0.00070 -0.00040 -0.00111 2.09896 R15 2.70857 -0.00006 0.00089 -0.00094 -0.00005 2.70852 R16 2.09360 -0.00049 -0.00188 -0.00084 -0.00272 2.09089 R17 2.08444 0.00054 -0.00146 0.00062 -0.00084 2.08361 R18 3.46449 0.00054 0.00418 -0.00031 0.00388 3.46837 R19 3.17633 -0.00224 -0.00037 -0.00139 -0.00174 3.17459 R20 2.75148 0.00168 0.00116 0.00103 0.00219 2.75367 A1 2.08956 0.00004 -0.00090 0.00012 -0.00079 2.08877 A2 2.08266 -0.00011 0.00163 0.00048 0.00211 2.08478 A3 2.11066 0.00007 -0.00067 -0.00057 -0.00124 2.10942 A4 2.08724 0.00004 0.00068 -0.00025 0.00044 2.08768 A5 2.11482 0.00002 -0.00046 0.00232 0.00183 2.11666 A6 2.08098 -0.00007 -0.00024 -0.00210 -0.00231 2.07867 A7 2.10127 -0.00006 -0.00032 0.00030 -0.00003 2.10124 A8 2.09364 0.00002 -0.00006 -0.00012 -0.00017 2.09346 A9 2.08828 0.00004 0.00039 -0.00018 0.00021 2.08848 A10 2.09369 0.00002 0.00011 -0.00008 0.00003 2.09372 A11 2.09427 0.00000 0.00026 -0.00004 0.00022 2.09449 A12 2.09519 -0.00002 -0.00038 0.00014 -0.00023 2.09496 A13 2.09662 -0.00001 0.00019 -0.00024 -0.00006 2.09657 A14 2.09385 -0.00001 -0.00052 0.00017 -0.00035 2.09350 A15 2.09269 0.00002 0.00032 0.00009 0.00041 2.09309 A16 2.09791 -0.00005 0.00027 0.00016 0.00042 2.09833 A17 2.09333 0.00001 -0.00107 0.00005 -0.00102 2.09230 A18 2.09193 0.00004 0.00080 -0.00020 0.00060 2.09253 A19 1.93365 0.00005 -0.00272 0.00007 -0.00263 1.93103 A20 1.95732 0.00007 -0.00011 -0.00045 -0.00057 1.95676 A21 2.02287 -0.00014 0.00166 0.00088 0.00245 2.02531 A22 1.90617 0.00002 -0.00073 0.00071 -0.00003 1.90614 A23 1.82781 -0.00003 0.00019 -0.00278 -0.00254 1.82528 A24 1.80666 0.00004 0.00193 0.00155 0.00347 1.81013 A25 1.94285 0.00004 0.00346 -0.00113 0.00234 1.94519 A26 1.96890 -0.00005 0.00148 -0.00034 0.00108 1.96999 A27 1.89582 -0.00052 -0.00480 -0.00156 -0.00621 1.88961 A28 1.85092 0.00008 0.00219 0.00112 0.00327 1.85420 A29 1.88773 0.00022 0.00279 0.00081 0.00359 1.89132 A30 1.91589 0.00026 -0.00505 0.00124 -0.00381 1.91208 A31 2.15784 0.00022 -0.00175 -0.00076 -0.00256 2.15528 A32 1.70648 0.00033 -0.00264 -0.00190 -0.00452 1.70195 A33 1.87989 -0.00057 -0.00498 -0.00045 -0.00535 1.87454 A34 1.95589 0.00034 0.01084 -0.00048 0.01025 1.96614 D1 -0.00260 0.00008 0.00420 -0.00134 0.00288 0.00029 D2 3.12099 0.00012 0.00352 -0.00296 0.00059 3.12157 D3 3.11320 0.00012 0.00647 0.00001 0.00652 3.11972 D4 -0.04641 0.00016 0.00579 -0.00161 0.00423 -0.04218 D5 -0.00733 -0.00006 -0.00221 0.00106 -0.00116 -0.00850 D6 3.12801 0.00000 -0.00448 0.00275 -0.00173 3.12628 D7 -3.12270 -0.00010 -0.00456 -0.00033 -0.00491 -3.12761 D8 0.01264 -0.00004 -0.00682 0.00136 -0.00547 0.00716 D9 1.27569 0.00011 -0.00195 0.00330 0.00132 1.27701 D10 -2.92911 0.00021 0.00418 0.00372 0.00791 -2.92120 D11 -0.80092 0.00014 -0.00455 0.00397 -0.00056 -0.80148 D12 -1.89202 0.00014 0.00034 0.00467 0.00502 -1.88701 D13 0.18636 0.00024 0.00647 0.00510 0.01160 0.19797 D14 2.31456 0.00018 -0.00226 0.00535 0.00313 2.31769 D15 0.01122 -0.00005 -0.00294 0.00056 -0.00239 0.00883 D16 -3.12700 -0.00002 -0.00448 0.00016 -0.00432 -3.13132 D17 -3.11271 -0.00009 -0.00227 0.00211 -0.00019 -3.11290 D18 0.03225 -0.00005 -0.00381 0.00171 -0.00212 0.03014 D19 -1.47786 0.00012 -0.01054 -0.00942 -0.01994 -1.49780 D20 2.67048 0.00001 -0.00754 -0.01006 -0.01761 2.65287 D21 0.60118 0.00002 -0.01120 -0.01241 -0.02358 0.57760 D22 1.64579 0.00016 -0.01121 -0.01102 -0.02220 1.62359 D23 -0.48905 0.00005 -0.00821 -0.01167 -0.01987 -0.50892 D24 -2.55836 0.00005 -0.01187 -0.01401 -0.02583 -2.58420 D25 -0.00991 0.00000 -0.00035 0.00051 0.00016 -0.00975 D26 3.14070 -0.00002 -0.00057 -0.00164 -0.00220 3.13850 D27 3.12832 -0.00004 0.00119 0.00091 0.00208 3.13040 D28 -0.00425 -0.00005 0.00097 -0.00124 -0.00028 -0.00453 D29 -0.00010 0.00003 0.00238 -0.00080 0.00159 0.00149 D30 -3.13431 -0.00001 0.00364 -0.00251 0.00114 -3.13317 D31 3.13247 0.00004 0.00260 0.00135 0.00395 3.13642 D32 -0.00174 0.00000 0.00386 -0.00036 0.00351 0.00177 D33 0.00872 0.00000 -0.00109 0.00001 -0.00107 0.00764 D34 -3.12663 -0.00006 0.00118 -0.00168 -0.00050 -3.12713 D35 -3.14026 0.00004 -0.00235 0.00171 -0.00063 -3.14089 D36 0.00758 -0.00002 -0.00009 0.00003 -0.00006 0.00753 D37 -0.16268 0.00014 0.01840 0.02508 0.04345 -0.11923 D38 1.97336 0.00009 0.01610 0.02365 0.03974 2.01310 D39 -2.31311 0.00011 0.01613 0.02398 0.04010 -2.27301 D40 1.01533 0.00019 0.00866 0.00559 0.01423 1.02957 D41 -1.01283 -0.00014 -0.00039 0.00706 0.00657 -1.00626 D42 -1.09558 0.00032 0.00549 0.00739 0.01294 -1.08264 D43 -3.12375 -0.00002 -0.00356 0.00885 0.00528 -3.11847 D44 -3.10766 -0.00004 0.00410 0.00494 0.00910 -3.09856 D45 1.14736 -0.00037 -0.00495 0.00641 0.00144 1.14880 D46 -0.56843 -0.00034 -0.01714 -0.02091 -0.03808 -0.60651 D47 1.39933 -0.00071 -0.02051 -0.02251 -0.04313 1.35620 Item Value Threshold Converged? Maximum Force 0.002241 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.041624 0.001800 NO RMS Displacement 0.008613 0.001200 NO Predicted change in Energy=-3.602603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854568 0.118909 -1.776580 2 6 0 -2.447826 0.110368 -1.847447 3 6 0 -1.749470 1.324871 -1.902112 4 6 0 -2.439368 2.537904 -1.876040 5 6 0 -3.836778 2.545657 -1.806717 6 6 0 -4.542397 1.342699 -1.761779 7 1 0 -0.661882 1.324438 -1.966712 8 1 0 -1.890716 3.477077 -1.915893 9 1 0 -4.375341 3.492300 -1.794323 10 1 0 -5.630080 1.352964 -1.721520 11 6 0 -1.675339 -1.175796 -1.839801 12 1 0 -1.486264 -1.512790 -0.798382 13 1 0 -0.706936 -1.085103 -2.376148 14 6 0 -4.591737 -1.169396 -1.747088 15 1 0 -4.484690 -1.674533 -0.768515 16 1 0 -5.674740 -1.047370 -1.914225 17 8 0 -2.310122 -2.294851 -2.471526 18 16 0 -3.889697 -2.263683 -3.042578 19 8 0 -4.012433 -1.565939 -4.315943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408552 0.000000 3 C 2.429308 1.402036 0.000000 4 C 2.804322 2.427720 1.395740 0.000000 5 C 2.427001 2.803833 2.419974 1.399150 0.000000 6 C 1.403920 2.431709 2.796507 2.421632 1.395358 7 H 3.417996 2.162819 1.089505 2.154108 3.405428 8 H 3.892739 3.413178 2.156880 1.088418 2.160237 9 H 3.413398 3.893019 3.406547 2.159986 1.089191 10 H 2.162953 3.418573 3.884911 3.407140 2.155391 11 C 2.535606 1.500337 2.502541 3.791652 4.303734 12 H 3.037791 2.158652 3.056111 4.298590 4.797150 13 H 3.422969 2.177011 2.668251 4.046927 4.827275 14 C 1.484593 2.498845 3.784690 4.288752 3.791456 15 H 2.151670 2.915267 4.214605 4.811921 4.394048 16 H 2.166144 3.428964 4.586438 4.829418 4.037265 17 O 2.948644 2.488678 3.706879 4.871020 5.118904 18 S 2.698283 3.023814 4.331161 5.149710 4.965875 19 O 3.051557 3.369194 4.393673 5.026847 4.819989 6 7 8 9 10 6 C 0.000000 7 H 3.885966 0.000000 8 H 3.407453 2.479208 0.000000 9 H 2.156328 4.303385 2.487645 0.000000 10 H 1.088476 4.974327 4.304937 2.481215 0.000000 11 C 3.816927 2.700809 4.658477 5.392884 4.695593 12 H 4.292074 3.177179 5.129443 5.864263 5.122102 13 H 4.580659 2.444495 4.735679 5.894772 5.532636 14 C 2.512623 4.659529 5.377149 4.666955 2.727839 15 H 3.177042 5.004335 5.880839 5.268814 3.374296 16 H 2.649127 5.545897 5.898260 4.723496 2.408471 17 O 4.326496 4.008839 5.813759 6.181816 4.989107 18 S 3.882327 4.944784 6.182368 5.909766 4.225431 19 O 3.907019 5.009926 5.974440 5.663573 4.227033 11 12 13 14 15 11 C 0.000000 12 H 1.110796 0.000000 13 H 1.110720 1.810971 0.000000 14 C 2.917879 3.265261 3.936306 0.000000 15 H 3.047761 3.002933 4.147691 1.106449 0.000000 16 H 4.002155 4.359478 4.989377 1.102597 1.766977 17 O 1.433287 2.022319 2.010670 2.645228 2.830863 18 S 2.744732 3.372943 3.458779 1.835380 2.423320 19 O 3.427171 4.331003 3.862683 2.663053 3.580372 16 17 18 19 16 H 0.000000 17 O 3.631453 0.000000 18 S 2.437002 1.679919 0.000000 19 O 2.966551 2.613627 1.457178 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 -0.509622 -0.564915 0.491357 2 6 0 -0.641517 0.806452 0.198145 3 6 0 -1.865739 1.299079 -0.275464 4 6 0 -2.953302 0.441229 -0.446902 5 6 0 -2.821290 -0.921065 -0.156475 6 6 0 -1.604610 -1.423796 0.306103 7 1 0 -1.970919 2.357143 -0.513075 8 1 0 -3.901629 0.830926 -0.812231 9 1 0 -3.667820 -1.591695 -0.297820 10 1 0 -1.502150 -2.486515 0.518022 11 6 0 0.497310 1.760650 0.406932 12 1 0 0.512834 2.128453 1.454953 13 1 0 0.447666 2.628605 -0.284362 14 6 0 0.796377 -1.087513 0.965986 15 1 0 0.998994 -0.782408 2.010058 16 1 0 0.848300 -2.188785 0.951001 17 8 0 1.810951 1.229386 0.191488 18 16 0 2.116446 -0.395665 -0.105175 19 8 0 1.812292 -0.782611 -1.476718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698398 0.7871959 0.6580734 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4163640061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 -0.000649 0.000578 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771373815231E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329698 0.000354776 0.000291763 2 6 -0.000815146 -0.000598659 0.000016677 3 6 0.000335262 0.000259563 0.000042245 4 6 0.000199774 0.000198460 0.000044154 5 6 -0.000225532 0.000213088 -0.000061028 6 6 -0.000278229 -0.000084944 -0.000038829 7 1 0.000031005 0.000026301 -0.000101923 8 1 0.000009106 -0.000002128 -0.000036087 9 1 0.000000518 -0.000031976 0.000039973 10 1 0.000028519 0.000055573 0.000063048 11 6 0.000804231 0.000204011 -0.000359131 12 1 -0.000001899 -0.000293372 -0.000003982 13 1 -0.000135164 -0.000020245 -0.000030626 14 6 0.000167005 -0.000736412 -0.000152685 15 1 0.000057909 0.000202469 0.000007120 16 1 -0.000664083 0.000457080 -0.000085672 17 8 -0.002551587 0.000070536 -0.000339458 18 16 0.002743795 -0.000766897 0.001249229 19 8 -0.000035184 0.000492776 -0.000544787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743795 RMS 0.000605280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002323849 RMS 0.000293199 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 10 11 12 13 14 DE= -5.69D-05 DEPred=-3.60D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.4000D+00 3.3529D-01 Trust test= 1.58D+00 RLast= 1.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00160 0.00789 0.01235 0.01539 0.01563 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02175 Eigenvalues --- 0.02251 0.03951 0.04268 0.06380 0.07285 Eigenvalues --- 0.07850 0.09831 0.11304 0.12492 0.12693 Eigenvalues --- 0.13488 0.15999 0.16001 0.16018 0.16045 Eigenvalues --- 0.20382 0.21624 0.22000 0.22721 0.24227 Eigenvalues --- 0.24613 0.25903 0.29927 0.31050 0.33674 Eigenvalues --- 0.33718 0.33724 0.33731 0.35640 0.37250 Eigenvalues --- 0.37562 0.38462 0.40346 0.42203 0.44572 Eigenvalues --- 0.46069 0.47002 0.48672 0.58050 0.69126 Eigenvalues --- 0.81122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.38690326D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84874 -0.89963 -0.13251 0.22136 -0.03797 Iteration 1 RMS(Cart)= 0.01262960 RMS(Int)= 0.00019395 Iteration 2 RMS(Cart)= 0.00022052 RMS(Int)= 0.00006869 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66178 -0.00018 0.00021 0.00015 0.00036 2.66214 R2 2.65302 0.00021 0.00039 0.00020 0.00059 2.65361 R3 2.80547 0.00021 0.00105 0.00009 0.00119 2.80666 R4 2.64946 0.00056 -0.00019 0.00096 0.00077 2.65023 R5 2.83523 0.00029 -0.00021 0.00163 0.00138 2.83660 R6 2.63757 0.00022 -0.00027 0.00007 -0.00020 2.63737 R7 2.05887 0.00004 -0.00007 0.00013 0.00006 2.05893 R8 2.64401 0.00031 0.00012 0.00015 0.00028 2.64429 R9 2.05681 0.00000 0.00006 -0.00002 0.00004 2.05685 R10 2.63685 0.00019 -0.00044 0.00005 -0.00037 2.63647 R11 2.05827 -0.00003 0.00014 -0.00008 0.00006 2.05833 R12 2.05692 -0.00003 0.00025 -0.00002 0.00023 2.05715 R13 2.09910 0.00008 -0.00008 0.00043 0.00035 2.09945 R14 2.09896 -0.00010 -0.00109 0.00019 -0.00090 2.09806 R15 2.70852 0.00002 -0.00025 0.00154 0.00122 2.70974 R16 2.09089 -0.00008 -0.00221 -0.00014 -0.00235 2.08854 R17 2.08361 0.00072 0.00046 -0.00005 0.00041 2.08402 R18 3.46837 0.00025 0.00274 0.00016 0.00295 3.47132 R19 3.17459 -0.00232 -0.00316 -0.00210 -0.00529 3.16930 R20 2.75367 0.00071 0.00222 0.00012 0.00234 2.75601 A1 2.08877 0.00018 -0.00054 0.00013 -0.00042 2.08835 A2 2.08478 -0.00025 0.00193 0.00097 0.00285 2.08763 A3 2.10942 0.00007 -0.00134 -0.00110 -0.00239 2.10703 A4 2.08768 -0.00009 0.00020 -0.00057 -0.00034 2.08734 A5 2.11666 0.00011 0.00179 0.00249 0.00413 2.12079 A6 2.07867 -0.00002 -0.00202 -0.00187 -0.00379 2.07489 A7 2.10124 -0.00001 0.00009 0.00037 0.00043 2.10167 A8 2.09346 0.00003 -0.00021 0.00004 -0.00016 2.09331 A9 2.08848 -0.00002 0.00012 -0.00041 -0.00028 2.08821 A10 2.09372 -0.00003 -0.00001 -0.00010 -0.00011 2.09361 A11 2.09449 0.00000 0.00021 -0.00004 0.00016 2.09465 A12 2.09496 0.00002 -0.00018 0.00013 -0.00005 2.09491 A13 2.09657 -0.00003 -0.00009 -0.00012 -0.00020 2.09636 A14 2.09350 0.00003 -0.00026 0.00017 -0.00010 2.09340 A15 2.09309 0.00000 0.00036 -0.00006 0.00030 2.09340 A16 2.09833 -0.00002 0.00036 0.00029 0.00064 2.09897 A17 2.09230 0.00007 -0.00070 0.00002 -0.00067 2.09163 A18 2.09253 -0.00005 0.00034 -0.00032 0.00002 2.09255 A19 1.93103 0.00023 -0.00156 0.00064 -0.00082 1.93021 A20 1.95676 0.00011 0.00001 -0.00093 -0.00086 1.95589 A21 2.02531 -0.00024 0.00116 0.00094 0.00176 2.02707 A22 1.90614 -0.00001 0.00021 0.00001 0.00021 1.90634 A23 1.82528 -0.00017 -0.00206 -0.00191 -0.00388 1.82139 A24 1.81013 0.00006 0.00230 0.00118 0.00360 1.81374 A25 1.94519 -0.00008 0.00132 -0.00141 -0.00010 1.94509 A26 1.96999 -0.00028 -0.00055 -0.00045 -0.00101 1.96898 A27 1.88961 -0.00008 -0.00425 0.00113 -0.00310 1.88651 A28 1.85420 0.00007 0.00258 0.00053 0.00314 1.85734 A29 1.89132 -0.00004 0.00381 -0.00094 0.00283 1.89415 A30 1.91208 0.00043 -0.00263 0.00111 -0.00154 1.91054 A31 2.15528 0.00038 -0.00156 0.00036 -0.00164 2.15364 A32 1.70195 0.00029 -0.00136 -0.00226 -0.00382 1.69814 A33 1.87454 -0.00022 -0.00364 0.00003 -0.00356 1.87098 A34 1.96614 -0.00010 0.00736 0.00085 0.00825 1.97440 D1 0.00029 0.00002 0.00114 -0.00144 -0.00030 -0.00001 D2 3.12157 0.00010 -0.00090 0.00097 0.00010 3.12167 D3 3.11972 -0.00006 0.00360 -0.00169 0.00191 3.12163 D4 -0.04218 0.00003 0.00156 0.00071 0.00231 -0.03987 D5 -0.00850 -0.00004 -0.00032 0.00088 0.00055 -0.00795 D6 3.12628 0.00000 -0.00028 0.00005 -0.00024 3.12604 D7 -3.12761 0.00005 -0.00286 0.00111 -0.00175 -3.12936 D8 0.00716 0.00009 -0.00282 0.00028 -0.00254 0.00463 D9 1.27701 0.00021 0.00550 0.00404 0.00956 1.28658 D10 -2.92120 0.00006 0.00942 0.00343 0.01284 -2.90836 D11 -0.80148 0.00036 0.00273 0.00532 0.00810 -0.79338 D12 -1.88701 0.00013 0.00800 0.00380 0.01182 -1.87519 D13 0.19797 -0.00002 0.01192 0.00318 0.01509 0.21306 D14 2.31769 0.00028 0.00523 0.00508 0.01036 2.32804 D15 0.00883 0.00001 -0.00105 0.00113 0.00009 0.00892 D16 -3.13132 0.00007 -0.00232 0.00242 0.00011 -3.13121 D17 -3.11290 -0.00007 0.00091 -0.00127 -0.00039 -3.11329 D18 0.03014 -0.00001 -0.00037 0.00001 -0.00038 0.02976 D19 -1.49780 0.00010 -0.01244 -0.01726 -0.02970 -1.52750 D20 2.65287 -0.00012 -0.01162 -0.01709 -0.02877 2.62410 D21 0.57760 -0.00011 -0.01554 -0.01862 -0.03420 0.54340 D22 1.62359 0.00018 -0.01444 -0.01485 -0.02926 1.59433 D23 -0.50892 -0.00004 -0.01362 -0.01468 -0.02834 -0.53726 D24 -2.58420 -0.00003 -0.01754 -0.01621 -0.03377 -2.61796 D25 -0.00975 -0.00002 0.00013 -0.00025 -0.00013 -0.00988 D26 3.13850 0.00002 -0.00190 0.00146 -0.00044 3.13805 D27 3.13040 -0.00008 0.00140 -0.00153 -0.00014 3.13026 D28 -0.00453 -0.00004 -0.00063 0.00017 -0.00046 -0.00499 D29 0.00149 0.00000 0.00070 -0.00032 0.00037 0.00186 D30 -3.13317 0.00000 0.00001 0.00096 0.00098 -3.13219 D31 3.13642 -0.00004 0.00273 -0.00203 0.00069 3.13711 D32 0.00177 -0.00004 0.00204 -0.00074 0.00129 0.00306 D33 0.00764 0.00003 -0.00059 0.00001 -0.00058 0.00706 D34 -3.12713 -0.00002 -0.00063 0.00083 0.00020 -3.12693 D35 -3.14089 0.00003 0.00009 -0.00128 -0.00119 3.14111 D36 0.00753 -0.00001 0.00005 -0.00045 -0.00040 0.00712 D37 -0.11923 0.00017 0.02828 0.02963 0.05786 -0.06137 D38 2.01310 0.00019 0.02548 0.02961 0.05502 2.06811 D39 -2.27301 0.00013 0.02583 0.02935 0.05517 -2.21784 D40 1.02957 -0.00004 0.00668 0.00303 0.00963 1.03920 D41 -1.00626 0.00002 0.00029 0.00303 0.00329 -1.00297 D42 -1.08264 0.00013 0.00533 0.00461 0.00991 -1.07274 D43 -3.11847 0.00019 -0.00106 0.00461 0.00357 -3.11490 D44 -3.09856 -0.00017 0.00155 0.00390 0.00544 -3.09312 D45 1.14880 -0.00011 -0.00484 0.00390 -0.00090 1.14790 D46 -0.60651 -0.00006 -0.02381 -0.02086 -0.04469 -0.65119 D47 1.35620 -0.00020 -0.02632 -0.02171 -0.04807 1.30814 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.058338 0.001800 NO RMS Displacement 0.012617 0.001200 NO Predicted change in Energy=-2.835852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856386 0.117883 -1.778512 2 6 0 -2.449438 0.108665 -1.849015 3 6 0 -1.750562 1.323457 -1.900946 4 6 0 -2.439584 2.536815 -1.872432 5 6 0 -3.837159 2.545225 -1.803517 6 6 0 -4.543121 1.342608 -1.761006 7 1 0 -0.662931 1.322717 -1.965348 8 1 0 -1.890398 3.475805 -1.909753 9 1 0 -4.375145 3.492218 -1.790137 10 1 0 -5.630942 1.353158 -1.721248 11 6 0 -1.672056 -1.175413 -1.844726 12 1 0 -1.455931 -1.497882 -0.803774 13 1 0 -0.718009 -1.087246 -2.405677 14 6 0 -4.598174 -1.168498 -1.749248 15 1 0 -4.501130 -1.668687 -0.768496 16 1 0 -5.678891 -1.043115 -1.929612 17 8 0 -2.319220 -2.307759 -2.440655 18 16 0 -3.885921 -2.267051 -3.037750 19 8 0 -3.995386 -1.565176 -4.311474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408743 0.000000 3 C 2.429587 1.402442 0.000000 4 C 2.804885 2.428283 1.395636 0.000000 5 C 2.427547 2.804400 2.419937 1.399299 0.000000 6 C 1.404230 2.431845 2.796128 2.421449 1.395161 7 H 3.418287 2.163114 1.089536 2.153871 3.405354 8 H 3.893324 3.413773 2.156904 1.088439 2.160358 9 H 3.413998 3.893616 3.406499 2.160085 1.089222 10 H 2.162923 3.418634 3.884652 3.407150 2.155330 11 C 2.539349 1.501065 2.500735 3.790844 4.304940 12 H 3.053358 2.158837 3.041471 4.288168 4.797546 13 H 3.419807 2.176677 2.670657 4.047466 4.825612 14 C 1.485222 2.501633 3.787050 4.289992 3.791283 15 H 2.151200 2.921633 4.219122 4.811954 4.389667 16 H 2.166165 3.429644 4.586202 4.828279 4.035350 17 O 2.947041 2.491205 3.714887 4.879269 5.124601 18 S 2.697121 3.020033 4.329414 5.150435 4.968269 19 O 3.044324 3.354908 4.381106 5.019540 4.817705 6 7 8 9 10 6 C 0.000000 7 H 3.885617 0.000000 8 H 3.407285 2.479022 0.000000 9 H 2.156360 4.303250 2.487679 0.000000 10 H 1.088599 4.974098 4.304978 2.481401 0.000000 11 C 3.819745 2.696950 4.656794 5.394112 4.699117 12 H 4.302955 3.151807 5.113660 5.864795 5.138182 13 H 4.577256 2.450479 4.737285 5.892794 5.528194 14 C 2.511738 4.662509 5.378417 4.666229 2.725096 15 H 3.170921 5.011260 5.880832 5.262563 3.363891 16 H 2.647654 5.546015 5.896923 4.721064 2.405792 17 O 4.328145 4.018653 5.823689 6.187870 4.988724 18 S 3.884794 4.942079 6.183436 5.913125 4.228970 19 O 3.906419 4.994947 5.967473 5.663797 4.230957 11 12 13 14 15 11 C 0.000000 12 H 1.110980 0.000000 13 H 1.110245 1.810868 0.000000 14 C 2.927683 3.297894 3.936138 0.000000 15 H 3.066797 3.050189 4.162984 1.105206 0.000000 16 H 4.009916 4.394054 4.983867 1.102815 1.768234 17 O 1.433932 2.020036 2.013642 2.639998 2.822279 18 S 2.741565 3.389265 3.439059 1.836942 2.426114 19 O 3.410957 4.330972 3.821215 2.661899 3.580389 16 17 18 19 16 H 0.000000 17 O 3.626000 0.000000 18 S 2.437360 1.677120 0.000000 19 O 2.963107 2.619337 1.458419 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 -0.508949 -0.567628 0.486703 2 6 0 -0.637863 0.804657 0.195547 3 6 0 -1.862918 1.301202 -0.272991 4 6 0 -2.953701 0.446990 -0.441262 5 6 0 -2.824627 -0.916183 -0.152925 6 6 0 -1.607862 -1.422686 0.304691 7 1 0 -1.965989 2.359836 -0.509126 8 1 0 -3.902391 0.839961 -0.802179 9 1 0 -3.673519 -1.584205 -0.292688 10 1 0 -1.507453 -2.486073 0.514866 11 6 0 0.501759 1.760253 0.398761 12 1 0 0.503132 2.151284 1.438651 13 1 0 0.463486 2.612202 -0.312128 14 6 0 0.795482 -1.098358 0.958582 15 1 0 0.996371 -0.804994 2.005034 16 1 0 0.845126 -2.199647 0.928595 17 8 0 1.818232 1.220711 0.220007 18 16 0 2.116214 -0.396783 -0.108102 19 8 0 1.803504 -0.769376 -1.483010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722681 0.7870585 0.6581964 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4294853151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001972 -0.000267 0.000779 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771862577313E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.000470105 0.000319413 0.000588240 2 6 -0.000921531 -0.000816818 0.000007871 3 6 0.000200821 0.000167595 0.000046025 4 6 0.000132867 0.000154295 0.000067476 5 6 -0.000113643 0.000255911 -0.000111241 6 6 -0.000259468 -0.000222440 -0.000130187 7 1 0.000011247 0.000016644 -0.000088239 8 1 0.000002818 -0.000022259 -0.000051142 9 1 0.000007699 -0.000058679 0.000077391 10 1 0.000075748 0.000076660 0.000092028 11 6 0.000332158 0.000244505 -0.000180433 12 1 -0.000007290 -0.000336666 -0.000053442 13 1 -0.000041696 0.000014667 -0.000159933 14 6 0.000546091 -0.000229874 -0.001301806 15 1 0.000073284 -0.000108209 0.000293749 16 1 -0.000552780 0.000379621 0.000102906 17 8 -0.001711137 0.000635419 -0.000376035 18 16 0.001371335 -0.000453497 0.000966648 19 8 0.000383371 -0.000016288 0.000210124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711137 RMS 0.000462800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788855 RMS 0.000252888 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 11 12 13 14 15 DE= -4.89D-05 DEPred=-2.84D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.4000D+00 4.3199D-01 Trust test= 1.72D+00 RLast= 1.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00666 0.01225 0.01466 0.01540 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02181 Eigenvalues --- 0.02211 0.04070 0.04490 0.06618 0.07396 Eigenvalues --- 0.08670 0.09645 0.11069 0.12625 0.12915 Eigenvalues --- 0.14755 0.16000 0.16001 0.16018 0.16100 Eigenvalues --- 0.20894 0.21409 0.22002 0.22768 0.23983 Eigenvalues --- 0.24611 0.26682 0.29921 0.31092 0.33667 Eigenvalues --- 0.33718 0.33725 0.33732 0.35734 0.36899 Eigenvalues --- 0.37286 0.38149 0.40774 0.42423 0.44979 Eigenvalues --- 0.46048 0.47179 0.48912 0.56328 0.58277 Eigenvalues --- 0.85575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.20650173D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68057 -1.98801 -0.09012 0.51912 -0.12156 Iteration 1 RMS(Cart)= 0.02622423 RMS(Int)= 0.00070627 Iteration 2 RMS(Cart)= 0.00081961 RMS(Int)= 0.00023473 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00023473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66214 -0.00053 -0.00019 -0.00060 -0.00085 2.66129 R2 2.65361 0.00010 0.00074 0.00025 0.00096 2.65457 R3 2.80666 -0.00004 0.00161 0.00051 0.00226 2.80892 R4 2.65023 0.00038 0.00158 -0.00025 0.00129 2.65152 R5 2.83660 -0.00008 0.00176 -0.00121 0.00043 2.83703 R6 2.63737 0.00014 -0.00017 -0.00033 -0.00047 2.63690 R7 2.05893 0.00002 0.00016 -0.00009 0.00006 2.05899 R8 2.64429 0.00016 0.00053 -0.00031 0.00030 2.64459 R9 2.05685 -0.00002 -0.00001 -0.00004 -0.00005 2.05680 R10 2.63647 0.00018 -0.00024 -0.00013 -0.00032 2.63615 R11 2.05833 -0.00005 -0.00009 -0.00005 -0.00014 2.05819 R12 2.05715 -0.00007 0.00008 -0.00002 0.00006 2.05721 R13 2.09945 0.00005 0.00067 -0.00041 0.00026 2.09971 R14 2.09806 0.00005 -0.00069 -0.00013 -0.00081 2.09725 R15 2.70974 -0.00034 0.00170 -0.00224 -0.00071 2.70903 R16 2.08854 0.00032 -0.00266 0.00136 -0.00130 2.08723 R17 2.08402 0.00057 0.00157 -0.00021 0.00136 2.08537 R18 3.47132 -0.00019 0.00205 -0.00077 0.00143 3.47275 R19 3.16930 -0.00179 -0.00844 -0.00167 -0.01017 3.15913 R20 2.75601 -0.00022 0.00298 -0.00042 0.00256 2.75857 A1 2.08835 0.00021 -0.00014 -0.00009 -0.00021 2.08814 A2 2.08763 -0.00029 0.00361 0.00100 0.00425 2.09188 A3 2.10703 0.00008 -0.00344 -0.00091 -0.00401 2.10303 A4 2.08734 -0.00008 -0.00082 -0.00034 -0.00102 2.08632 A5 2.12079 0.00019 0.00615 0.00333 0.00886 2.12965 A6 2.07489 -0.00011 -0.00530 -0.00300 -0.00782 2.06707 A7 2.10167 0.00003 0.00080 0.00056 0.00125 2.10292 A8 2.09331 0.00000 -0.00017 -0.00043 -0.00054 2.09277 A9 2.08821 -0.00003 -0.00064 -0.00013 -0.00071 2.08750 A10 2.09361 -0.00006 -0.00028 -0.00012 -0.00039 2.09322 A11 2.09465 0.00001 0.00008 0.00012 0.00019 2.09484 A12 2.09491 0.00005 0.00020 0.00001 0.00019 2.09510 A13 2.09636 -0.00008 -0.00040 -0.00033 -0.00069 2.09567 A14 2.09340 0.00006 0.00020 0.00009 0.00027 2.09368 A15 2.09340 0.00001 0.00019 0.00025 0.00043 2.09382 A16 2.09897 -0.00003 0.00083 0.00031 0.00106 2.10003 A17 2.09163 0.00009 -0.00029 -0.00012 -0.00037 2.09126 A18 2.09255 -0.00007 -0.00054 -0.00018 -0.00068 2.09188 A19 1.93021 0.00027 0.00075 0.00035 0.00137 1.93158 A20 1.95589 0.00005 -0.00115 -0.00142 -0.00233 1.95357 A21 2.02707 -0.00016 0.00130 0.00189 0.00205 2.02912 A22 1.90634 0.00001 0.00069 0.00073 0.00136 1.90770 A23 1.82139 -0.00028 -0.00549 -0.00299 -0.00815 1.81325 A24 1.81374 0.00007 0.00377 0.00140 0.00557 1.81931 A25 1.94509 -0.00010 -0.00202 -0.00112 -0.00327 1.94182 A26 1.96898 -0.00030 -0.00314 0.00089 -0.00209 1.96689 A27 1.88651 0.00023 0.00004 0.00116 0.00121 1.88772 A28 1.85734 0.00004 0.00329 -0.00028 0.00301 1.86035 A29 1.89415 -0.00026 0.00230 -0.00220 0.00004 1.89419 A30 1.91054 0.00039 -0.00031 0.00144 0.00119 1.91173 A31 2.15364 0.00040 -0.00063 -0.00030 -0.00238 2.15126 A32 1.69814 0.00010 -0.00330 -0.00253 -0.00644 1.69170 A33 1.87098 0.00001 -0.00468 0.00312 -0.00146 1.86952 A34 1.97440 -0.00044 0.00368 0.00051 0.00418 1.97858 D1 -0.00001 -0.00001 -0.00382 0.00151 -0.00231 -0.00232 D2 3.12167 0.00006 -0.00222 0.00079 -0.00134 3.12033 D3 3.12163 -0.00013 -0.00224 0.00186 -0.00035 3.12127 D4 -0.03987 -0.00006 -0.00064 0.00114 0.00061 -0.03926 D5 -0.00795 -0.00003 0.00263 -0.00118 0.00144 -0.00651 D6 3.12604 0.00002 0.00251 0.00044 0.00294 3.12898 D7 -3.12936 0.00010 0.00095 -0.00155 -0.00062 -3.12998 D8 0.00463 0.00014 0.00083 0.00006 0.00088 0.00551 D9 1.28658 0.00020 0.01846 0.00490 0.02336 1.30993 D10 -2.90836 -0.00004 0.01914 0.00437 0.02349 -2.88488 D11 -0.79338 0.00043 0.01683 0.00754 0.02448 -0.76890 D12 -1.87519 0.00007 0.02010 0.00527 0.02537 -1.84981 D13 0.21306 -0.00016 0.02078 0.00473 0.02550 0.23856 D14 2.32804 0.00030 0.01847 0.00791 0.02650 2.35454 D15 0.00892 0.00003 0.00252 -0.00080 0.00173 0.01065 D16 -3.13121 0.00007 0.00392 -0.00208 0.00186 -3.12935 D17 -3.11329 -0.00004 0.00082 -0.00017 0.00061 -3.11268 D18 0.02976 0.00000 0.00223 -0.00145 0.00074 0.03050 D19 -1.52750 0.00009 -0.03673 -0.02052 -0.05717 -1.58467 D20 2.62410 -0.00016 -0.03736 -0.02072 -0.05827 2.56583 D21 0.54340 -0.00019 -0.04247 -0.02286 -0.06540 0.47800 D22 1.59433 0.00016 -0.03509 -0.02120 -0.05615 1.53818 D23 -0.53726 -0.00009 -0.03572 -0.02140 -0.05724 -0.59450 D24 -2.61796 -0.00012 -0.04083 -0.02355 -0.06438 -2.68234 D25 -0.00988 -0.00002 0.00000 -0.00025 -0.00026 -0.01014 D26 3.13805 0.00001 0.00019 -0.00079 -0.00060 3.13746 D27 3.13026 -0.00006 -0.00139 0.00102 -0.00039 3.12987 D28 -0.00499 -0.00003 -0.00121 0.00048 -0.00073 -0.00573 D29 0.00186 -0.00001 -0.00123 0.00059 -0.00063 0.00123 D30 -3.13219 -0.00003 -0.00069 -0.00106 -0.00174 -3.13393 D31 3.13711 -0.00005 -0.00142 0.00113 -0.00029 3.13682 D32 0.00306 -0.00006 -0.00088 -0.00052 -0.00140 0.00166 D33 0.00706 0.00004 -0.00010 0.00012 0.00003 0.00709 D34 -3.12693 -0.00001 0.00003 -0.00149 -0.00147 -3.12840 D35 3.14111 0.00005 -0.00063 0.00177 0.00114 -3.14094 D36 0.00712 0.00000 -0.00051 0.00016 -0.00036 0.00676 D37 -0.06137 0.00017 0.06967 0.03529 0.10493 0.04356 D38 2.06811 0.00021 0.06734 0.03468 0.10190 2.17001 D39 -2.21784 0.00014 0.06746 0.03488 0.10239 -2.11545 D40 1.03920 -0.00029 0.00462 0.00173 0.00606 1.04526 D41 -1.00297 0.00015 0.00341 0.00128 0.00459 -0.99838 D42 -1.07274 -0.00015 0.00572 0.00369 0.00926 -1.06347 D43 -3.11490 0.00028 0.00451 0.00324 0.00779 -3.10711 D44 -3.09312 -0.00026 0.00071 0.00446 0.00500 -3.08813 D45 1.14790 0.00017 -0.00050 0.00401 0.00353 1.15142 D46 -0.65119 0.00015 -0.04970 -0.02422 -0.07384 -0.72504 D47 1.30814 0.00008 -0.05559 -0.02183 -0.07752 1.23062 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.113314 0.001800 NO RMS Displacement 0.026181 0.001200 NO Predicted change in Energy=-2.355408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860506 0.117880 -1.782689 2 6 0 -2.453997 0.106132 -1.852582 3 6 0 -1.753569 1.321023 -1.899421 4 6 0 -2.439659 2.535584 -1.864424 5 6 0 -3.837316 2.546319 -1.794295 6 6 0 -4.544655 1.344508 -1.757889 7 1 0 -0.665982 1.318878 -1.965109 8 1 0 -1.888528 3.473567 -1.897292 9 1 0 -4.373623 3.494061 -1.774174 10 1 0 -5.632401 1.356938 -1.715785 11 6 0 -1.667788 -1.172831 -1.854968 12 1 0 -1.398298 -1.469513 -0.818658 13 1 0 -0.744274 -1.090554 -2.464921 14 6 0 -4.610943 -1.164972 -1.758918 15 1 0 -4.535063 -1.655084 -0.772009 16 1 0 -5.687316 -1.032422 -1.962966 17 8 0 -2.335908 -2.327088 -2.380692 18 16 0 -3.878752 -2.280281 -3.022688 19 8 0 -3.951807 -1.584420 -4.303848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408294 0.000000 3 C 2.429066 1.403123 0.000000 4 C 2.805491 2.429523 1.395386 0.000000 5 C 2.428577 2.805616 2.419587 1.399456 0.000000 6 C 1.404739 2.431747 2.794771 2.420955 1.394993 7 H 3.417697 2.163426 1.089571 2.153239 3.404871 8 H 3.893901 3.414876 2.156772 1.088411 2.160595 9 H 3.414961 3.894763 3.406239 2.160333 1.089149 10 H 2.163181 3.418403 3.883342 3.406597 2.154791 11 C 2.545422 1.501292 2.495725 3.787904 4.306113 12 H 3.084095 2.160129 3.013529 4.268356 4.798706 13 H 3.411254 2.174895 2.674727 4.047690 4.821150 14 C 1.486415 2.505373 3.790052 4.291820 3.791231 15 H 2.149395 2.932636 4.226698 4.811006 4.379921 16 H 2.166317 3.429700 4.584442 4.825729 4.032163 17 O 2.942767 2.492670 3.725514 4.891102 5.133048 18 S 2.699835 3.015633 4.329841 5.158015 4.980636 19 O 3.043420 3.333182 4.365217 5.021136 4.834663 6 7 8 9 10 6 C 0.000000 7 H 3.884289 0.000000 8 H 3.406954 2.478287 0.000000 9 H 2.156408 4.302845 2.488227 0.000000 10 H 1.088631 4.972818 4.304607 2.480973 0.000000 11 C 3.823976 2.687817 4.651832 5.395179 4.705025 12 H 4.324400 3.102541 5.083092 5.865377 5.169264 13 H 4.568623 2.461971 4.739485 5.887953 5.517717 14 C 2.510355 4.666341 5.380217 4.665099 2.721262 15 H 3.157468 5.023715 5.879921 5.248247 3.341727 16 H 2.645284 5.544584 5.893984 4.717042 2.402739 17 O 4.329788 4.031678 5.837930 6.197252 4.988087 18 S 3.896439 4.939060 6.191468 5.928467 4.244130 19 O 3.925811 4.969455 5.969243 5.689301 4.263103 11 12 13 14 15 11 C 0.000000 12 H 1.111118 0.000000 13 H 1.109815 1.811502 0.000000 14 C 2.944732 3.361238 3.931298 0.000000 15 H 3.102682 3.142595 4.189836 1.104516 0.000000 16 H 4.023430 4.460512 4.968803 1.103533 1.770247 17 O 1.433554 2.013577 2.017278 2.629240 2.806373 18 S 2.734662 3.415808 3.398751 1.837698 2.426349 19 O 3.373895 4.322055 3.730123 2.662155 3.580373 16 17 18 19 16 H 0.000000 17 O 3.616986 0.000000 18 S 2.439481 1.671741 0.000000 19 O 2.965877 2.619393 1.459772 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 -0.511166 -0.576440 0.473335 2 6 0 -0.632440 0.798083 0.191784 3 6 0 -1.858249 1.304963 -0.265619 4 6 0 -2.956575 0.460145 -0.430129 5 6 0 -2.835347 -0.905510 -0.149469 6 6 0 -1.618517 -1.422330 0.295758 7 1 0 -1.955544 2.365404 -0.496193 8 1 0 -3.904985 0.862056 -0.781730 9 1 0 -3.690360 -1.566530 -0.284563 10 1 0 -1.524724 -2.487270 0.501242 11 6 0 0.508024 1.754474 0.388091 12 1 0 0.485056 2.187589 1.411060 13 1 0 0.493562 2.575612 -0.358376 14 6 0 0.791270 -1.125422 0.933451 15 1 0 0.987552 -0.860523 1.987614 16 1 0 0.834881 -2.226371 0.871852 17 8 0 1.825910 1.201155 0.278120 18 16 0 2.119259 -0.398628 -0.108350 19 8 0 1.804642 -0.726118 -1.495685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9827132 0.7848231 0.6572841 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4494723969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006076 0.000267 0.001230 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772590935358E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 0.000084732 -0.000097427 0.000536064 2 6 -0.000763558 -0.000445644 0.000171396 3 6 0.000139943 0.000240753 0.000061191 4 6 0.000079170 0.000085014 0.000034132 5 6 -0.000058067 0.000128179 -0.000034064 6 6 -0.000152594 -0.000215301 -0.000082937 7 1 0.000019672 0.000012606 -0.000040637 8 1 -0.000004451 -0.000016951 -0.000055593 9 1 0.000007266 -0.000056166 0.000033889 10 1 0.000078286 0.000036390 0.000035772 11 6 0.000102284 0.000099639 -0.000010232 12 1 0.000080119 -0.000200458 0.000033106 13 1 0.000186420 0.000113245 -0.000248853 14 6 0.000809382 0.000545911 -0.001958794 15 1 -0.000054584 -0.000396769 0.000499321 16 1 -0.000135325 0.000187204 0.000201555 17 8 -0.000013093 0.000354109 -0.000246003 18 16 -0.000968591 0.000087139 0.000278750 19 8 0.000562988 -0.000461473 0.000791936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958794 RMS 0.000400989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943194 RMS 0.000217770 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 13 14 15 16 DE= -7.28D-05 DEPred=-2.36D-05 R= 3.09D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.4000D+00 7.8994D-01 Trust test= 3.09D+00 RLast= 2.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00608 0.01257 0.01439 0.01541 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02179 Eigenvalues --- 0.02192 0.04065 0.04634 0.06793 0.07398 Eigenvalues --- 0.08891 0.09558 0.10960 0.12644 0.12868 Eigenvalues --- 0.14957 0.16000 0.16002 0.16013 0.16045 Eigenvalues --- 0.20995 0.21685 0.22010 0.22897 0.23722 Eigenvalues --- 0.24619 0.26452 0.29952 0.32270 0.33661 Eigenvalues --- 0.33719 0.33722 0.33761 0.35846 0.37144 Eigenvalues --- 0.37335 0.38114 0.40947 0.42269 0.44494 Eigenvalues --- 0.45697 0.46869 0.48714 0.57984 0.59218 Eigenvalues --- 0.88757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.02357332D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75344 -0.10469 -1.23299 0.45424 0.12999 Iteration 1 RMS(Cart)= 0.03596757 RMS(Int)= 0.00124772 Iteration 2 RMS(Cart)= 0.00140413 RMS(Int)= 0.00048729 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00048729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66129 -0.00037 -0.00085 -0.00002 -0.00106 2.66023 R2 2.65457 -0.00006 0.00092 0.00013 0.00098 2.65556 R3 2.80892 -0.00048 0.00220 -0.00133 0.00117 2.81009 R4 2.65152 0.00036 0.00190 0.00024 0.00203 2.65355 R5 2.83703 0.00013 0.00117 0.00062 0.00149 2.83852 R6 2.63690 0.00005 -0.00024 -0.00039 -0.00056 2.63634 R7 2.05899 0.00002 0.00014 0.00002 0.00016 2.05915 R8 2.64459 0.00006 0.00046 -0.00006 0.00058 2.64517 R9 2.05680 -0.00002 -0.00009 0.00002 -0.00007 2.05673 R10 2.63615 0.00008 -0.00004 -0.00047 -0.00040 2.63576 R11 2.05819 -0.00005 -0.00024 0.00000 -0.00024 2.05795 R12 2.05721 -0.00008 -0.00010 0.00005 -0.00005 2.05716 R13 2.09971 0.00010 0.00044 0.00004 0.00048 2.10019 R14 2.09725 0.00030 -0.00045 0.00053 0.00008 2.09732 R15 2.70903 0.00004 0.00014 0.00031 0.00012 2.70914 R16 2.08723 0.00062 -0.00082 0.00100 0.00019 2.08742 R17 2.08537 0.00012 0.00224 -0.00106 0.00118 2.08656 R18 3.47275 -0.00059 0.00015 -0.00051 -0.00004 3.47271 R19 3.15913 -0.00004 -0.01056 0.00004 -0.01056 3.14857 R20 2.75857 -0.00094 0.00221 -0.00004 0.00217 2.76074 A1 2.08814 0.00015 0.00014 -0.00028 -0.00011 2.08803 A2 2.09188 -0.00005 0.00373 0.00244 0.00538 2.09726 A3 2.10303 -0.00010 -0.00388 -0.00209 -0.00521 2.09782 A4 2.08632 -0.00008 -0.00130 -0.00028 -0.00128 2.08505 A5 2.12965 0.00015 0.00824 0.00341 0.01026 2.13990 A6 2.06707 -0.00007 -0.00690 -0.00310 -0.00892 2.05815 A7 2.10292 0.00001 0.00128 0.00039 0.00140 2.10431 A8 2.09277 0.00001 -0.00041 -0.00031 -0.00058 2.09219 A9 2.08750 -0.00002 -0.00087 -0.00008 -0.00082 2.08668 A10 2.09322 -0.00006 -0.00042 -0.00012 -0.00050 2.09272 A11 2.09484 0.00002 0.00010 0.00015 0.00023 2.09507 A12 2.09510 0.00003 0.00031 -0.00003 0.00027 2.09538 A13 2.09567 -0.00003 -0.00065 -0.00016 -0.00074 2.09493 A14 2.09368 0.00004 0.00042 0.00002 0.00041 2.09409 A15 2.09382 -0.00001 0.00023 0.00014 0.00034 2.09416 A16 2.10003 0.00001 0.00094 0.00047 0.00123 2.10125 A17 2.09126 0.00003 0.00007 -0.00052 -0.00036 2.09090 A18 2.09188 -0.00004 -0.00100 0.00005 -0.00085 2.09102 A19 1.93158 0.00016 0.00256 -0.00059 0.00256 1.93413 A20 1.95357 -0.00003 -0.00181 -0.00203 -0.00333 1.95024 A21 2.02912 -0.00012 0.00077 0.00232 0.00068 2.02980 A22 1.90770 0.00000 0.00132 -0.00001 0.00118 1.90888 A23 1.81325 -0.00024 -0.00706 -0.00250 -0.00883 1.80442 A24 1.81931 0.00021 0.00399 0.00288 0.00769 1.82700 A25 1.94182 -0.00006 -0.00432 -0.00062 -0.00513 1.93669 A26 1.96689 -0.00026 -0.00357 0.00086 -0.00247 1.96442 A27 1.88772 0.00052 0.00377 0.00294 0.00664 1.89435 A28 1.86035 -0.00002 0.00209 -0.00054 0.00153 1.86188 A29 1.89419 -0.00037 -0.00039 -0.00222 -0.00272 1.89147 A30 1.91173 0.00017 0.00246 -0.00062 0.00201 1.91373 A31 2.15126 0.00011 -0.00080 -0.00191 -0.00556 2.14570 A32 1.69170 0.00001 -0.00355 -0.00290 -0.00768 1.68402 A33 1.86952 0.00016 -0.00038 0.00025 -0.00002 1.86950 A34 1.97858 -0.00061 0.00015 -0.00222 -0.00202 1.97656 D1 -0.00232 -0.00004 -0.00464 0.00080 -0.00380 -0.00612 D2 3.12033 0.00003 -0.00227 0.00281 0.00077 3.12110 D3 3.12127 -0.00017 -0.00430 0.00484 0.00063 3.12190 D4 -0.03926 -0.00010 -0.00194 0.00685 0.00520 -0.03406 D5 -0.00651 0.00000 0.00267 0.00004 0.00268 -0.00382 D6 3.12898 0.00000 0.00402 0.00018 0.00420 3.13318 D7 -3.12998 0.00013 0.00227 -0.00409 -0.00186 -3.13184 D8 0.00551 0.00013 0.00362 -0.00394 -0.00034 0.00517 D9 1.30993 0.00016 0.02507 0.00703 0.03209 1.34203 D10 -2.88488 -0.00009 0.02228 0.00649 0.02879 -2.85609 D11 -0.76890 0.00031 0.02575 0.00827 0.03431 -0.73458 D12 -1.84981 0.00003 0.02545 0.01113 0.03660 -1.81321 D13 0.23856 -0.00021 0.02266 0.01059 0.03330 0.27186 D14 2.35454 0.00019 0.02613 0.01237 0.03882 2.39337 D15 0.01065 0.00004 0.00347 -0.00119 0.00227 0.01291 D16 -3.12935 0.00006 0.00502 -0.00169 0.00334 -3.12601 D17 -3.11268 -0.00003 0.00099 -0.00320 -0.00230 -3.11498 D18 0.03050 -0.00001 0.00254 -0.00370 -0.00122 0.02928 D19 -1.58467 -0.00005 -0.04752 -0.03307 -0.08041 -1.66508 D20 2.56583 -0.00015 -0.04980 -0.03121 -0.08141 2.48442 D21 0.47800 -0.00032 -0.05430 -0.03519 -0.08958 0.38842 D22 1.53818 0.00001 -0.04510 -0.03105 -0.07582 1.46236 D23 -0.59450 -0.00008 -0.04739 -0.02920 -0.07683 -0.67133 D24 -2.68234 -0.00025 -0.05188 -0.03317 -0.08499 -2.76733 D25 -0.01014 -0.00001 -0.00030 0.00075 0.00044 -0.00969 D26 3.13746 0.00002 0.00061 -0.00040 0.00022 3.13767 D27 3.12987 -0.00002 -0.00184 0.00124 -0.00064 3.12923 D28 -0.00573 0.00000 -0.00093 0.00009 -0.00086 -0.00658 D29 0.00123 -0.00003 -0.00171 0.00009 -0.00160 -0.00037 D30 -3.13393 -0.00001 -0.00213 -0.00039 -0.00250 -3.13644 D31 3.13682 -0.00005 -0.00262 0.00125 -0.00138 3.13544 D32 0.00166 -0.00003 -0.00304 0.00077 -0.00228 -0.00062 D33 0.00709 0.00003 0.00051 -0.00048 0.00003 0.00712 D34 -3.12840 0.00004 -0.00085 -0.00063 -0.00149 -3.12989 D35 -3.14094 0.00001 0.00093 -0.00001 0.00094 -3.14000 D36 0.00676 0.00002 -0.00043 -0.00015 -0.00059 0.00617 D37 0.04356 0.00015 0.08480 0.04641 0.13107 0.17462 D38 2.17001 0.00012 0.08331 0.04522 0.12824 2.29826 D39 -2.11545 0.00011 0.08356 0.04534 0.12902 -1.98642 D40 1.04526 -0.00040 -0.00106 -0.00014 -0.00178 1.04347 D41 -0.99838 0.00021 0.00034 0.00339 0.00353 -0.99485 D42 -1.06347 -0.00042 0.00218 0.00018 0.00210 -1.06137 D43 -3.10711 0.00019 0.00359 0.00370 0.00741 -3.09970 D44 -3.08813 -0.00029 -0.00142 0.00240 0.00071 -3.08742 D45 1.15142 0.00032 -0.00001 0.00593 0.00602 1.15744 D46 -0.72504 0.00033 -0.05612 -0.02835 -0.08422 -0.80926 D47 1.23062 0.00034 -0.05844 -0.03025 -0.08878 1.14184 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.151184 0.001800 NO RMS Displacement 0.035910 0.001200 NO Predicted change in Energy=-3.826964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865497 0.119178 -1.789636 2 6 0 -2.459426 0.104258 -1.856371 3 6 0 -1.756818 1.319441 -1.894380 4 6 0 -2.439451 2.535341 -1.851064 5 6 0 -3.837382 2.548700 -1.780744 6 6 0 -4.546485 1.347907 -1.754490 7 1 0 -0.669194 1.315674 -1.960771 8 1 0 -1.885996 3.472119 -1.877361 9 1 0 -4.371790 3.497136 -1.751726 10 1 0 -5.634111 1.362600 -1.710813 11 6 0 -1.663242 -1.169367 -1.871133 12 1 0 -1.321867 -1.433658 -0.847043 13 1 0 -0.784300 -1.096933 -2.544925 14 6 0 -4.626391 -1.158346 -1.773961 15 1 0 -4.580488 -1.633494 -0.777818 16 1 0 -5.696025 -1.017091 -2.008679 17 8 0 -2.356790 -2.347010 -2.304036 18 16 0 -3.871291 -2.303187 -2.997162 19 8 0 -3.893841 -1.625543 -4.291216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407733 0.000000 3 C 2.428607 1.404198 0.000000 4 C 2.806283 2.431170 1.395090 0.000000 5 C 2.429701 2.807094 2.419243 1.399762 0.000000 6 C 1.405260 2.431637 2.793317 2.420520 1.394783 7 H 3.417198 2.164107 1.089655 2.152541 3.404435 8 H 3.894654 3.416393 2.156617 1.088373 2.161005 9 H 3.415900 3.896115 3.405993 2.160753 1.089021 10 H 2.163402 3.418075 3.881876 3.406001 2.154057 11 C 2.552825 1.502081 2.490675 3.785203 4.308024 12 H 3.125674 2.162862 2.977525 4.243820 4.801957 13 H 3.397523 2.173250 2.684747 4.051467 4.816215 14 C 1.487035 2.509322 3.793202 4.293248 3.790089 15 H 2.146357 2.946517 4.235522 4.807814 4.364495 16 H 2.165622 3.428731 4.581462 4.821814 4.027577 17 O 2.936476 2.493924 3.737733 4.904016 5.141397 18 S 2.706660 3.015056 4.337114 5.174462 5.002163 19 O 3.050042 3.313341 4.357134 5.038109 4.871341 6 7 8 9 10 6 C 0.000000 7 H 3.882908 0.000000 8 H 3.406695 2.477462 0.000000 9 H 2.156319 4.302522 2.489093 0.000000 10 H 1.088602 4.971427 4.304204 2.480196 0.000000 11 C 3.829277 2.677983 4.646831 5.396920 4.712150 12 H 4.354162 3.037301 5.044446 5.867982 5.211584 13 H 4.555883 2.484987 4.747169 5.882579 5.501429 14 C 2.507603 4.670662 5.381604 4.662492 2.715632 15 H 3.137483 5.039364 5.876781 5.226415 3.310163 16 H 2.641831 5.541942 5.889530 4.711461 2.399059 17 O 4.330032 4.047353 5.853713 6.206394 4.985374 18 S 3.915433 4.942033 6.208825 5.953601 4.266172 19 O 3.962617 4.947734 5.987010 5.737534 4.314629 11 12 13 14 15 11 C 0.000000 12 H 1.111372 0.000000 13 H 1.109856 1.812502 0.000000 14 C 2.964762 3.443088 3.919161 0.000000 15 H 3.149774 3.265477 4.221565 1.104615 0.000000 16 H 4.038001 4.544908 4.941557 1.104157 1.771834 17 O 1.433617 2.007015 2.023226 2.616293 2.789853 18 S 2.725614 3.446543 3.345008 1.837677 2.424240 19 O 3.322720 4.302813 3.605302 2.662982 3.579876 16 17 18 19 16 H 0.000000 17 O 3.606441 0.000000 18 S 2.441475 1.666151 0.000000 19 O 2.971205 2.613795 1.460920 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 -0.515713 -0.589142 0.451411 2 6 0 -0.628693 0.788925 0.187064 3 6 0 -1.856411 1.309455 -0.252855 4 6 0 -2.963529 0.476019 -0.413952 5 6 0 -2.850838 -0.893415 -0.146965 6 6 0 -1.633146 -1.423645 0.279067 7 1 0 -1.947358 2.372673 -0.473409 8 1 0 -3.911981 0.889264 -0.751921 9 1 0 -3.712962 -1.545965 -0.276913 10 1 0 -1.546679 -2.490944 0.475154 11 6 0 0.514541 1.745254 0.373347 12 1 0 0.462398 2.233785 1.370225 13 1 0 0.532410 2.523648 -0.417579 14 6 0 0.783695 -1.161021 0.893868 15 1 0 0.971591 -0.937520 1.959193 16 1 0 0.820446 -2.259600 0.789297 17 8 0 1.829670 1.174974 0.351602 18 16 0 2.126749 -0.400112 -0.103267 19 8 0 1.820918 -0.662241 -1.507561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9997583 0.7804601 0.6547712 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4262564045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008719 0.000936 0.001081 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773250717288E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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 0.000044955 -0.000416945 0.000412958 2 6 -0.000311773 0.000010347 0.000226692 3 6 -0.000034465 0.000103519 0.000039800 4 6 -0.000064336 -0.000052054 0.000022280 5 6 0.000085560 -0.000030509 0.000013372 6 6 -0.000004094 -0.000031752 -0.000044121 7 1 -0.000010432 -0.000014948 0.000047389 8 1 -0.000021701 -0.000013526 -0.000035932 9 1 0.000016977 -0.000027910 -0.000011633 10 1 0.000046052 -0.000005134 -0.000028471 11 6 -0.000315206 -0.000117517 -0.000039868 12 1 0.000070746 -0.000043668 -0.000018033 13 1 0.000165756 0.000172703 -0.000264058 14 6 0.000748255 0.000700680 -0.002073461 15 1 -0.000238237 -0.000567505 0.000578463 16 1 0.000197949 -0.000006259 0.000188835 17 8 0.002563937 0.000203638 0.000588039 18 16 -0.003424246 0.000905539 -0.000558724 19 8 0.000484305 -0.000768699 0.000956472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003424246 RMS 0.000706888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002315550 RMS 0.000342321 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 15 16 17 DE= -6.60D-05 DEPred=-3.83D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 2.4000D+00 1.0093D+00 Trust test= 1.72D+00 RLast= 3.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00591 0.01292 0.01440 0.01550 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02181 Eigenvalues --- 0.02196 0.04055 0.04666 0.06799 0.07324 Eigenvalues --- 0.08324 0.09566 0.11030 0.12471 0.12770 Eigenvalues --- 0.13995 0.16000 0.16002 0.16011 0.16038 Eigenvalues --- 0.20632 0.21320 0.22002 0.22828 0.23909 Eigenvalues --- 0.24623 0.26398 0.29969 0.32067 0.33672 Eigenvalues --- 0.33719 0.33722 0.33752 0.35722 0.37249 Eigenvalues --- 0.37599 0.38247 0.40558 0.42165 0.44109 Eigenvalues --- 0.45821 0.46792 0.48657 0.57927 0.73906 Eigenvalues --- 0.90297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.68391799D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75145 -0.88261 0.11037 -0.42018 0.44097 Iteration 1 RMS(Cart)= 0.03719410 RMS(Int)= 0.00110688 Iteration 2 RMS(Cart)= 0.00132137 RMS(Int)= 0.00022747 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00022747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66023 -0.00018 -0.00085 -0.00019 -0.00128 2.65895 R2 2.65556 -0.00007 0.00046 0.00059 0.00101 2.65656 R3 2.81009 -0.00049 0.00030 0.00020 0.00060 2.81069 R4 2.65355 0.00003 0.00159 -0.00006 0.00147 2.65502 R5 2.83852 0.00006 0.00114 0.00004 0.00095 2.83947 R6 2.63634 -0.00010 -0.00018 -0.00057 -0.00072 2.63562 R7 2.05915 -0.00001 0.00014 -0.00008 0.00006 2.05921 R8 2.64517 -0.00016 0.00039 -0.00029 0.00020 2.64537 R9 2.05673 -0.00002 -0.00009 -0.00003 -0.00012 2.05661 R10 2.63576 -0.00007 0.00003 -0.00056 -0.00047 2.63529 R11 2.05795 -0.00003 -0.00027 0.00000 -0.00026 2.05769 R12 2.05716 -0.00005 -0.00022 0.00010 -0.00012 2.05704 R13 2.10019 0.00002 0.00033 -0.00019 0.00013 2.10032 R14 2.09732 0.00030 0.00067 -0.00005 0.00062 2.09794 R15 2.70914 -0.00014 0.00018 -0.00176 -0.00167 2.70748 R16 2.08742 0.00076 0.00156 0.00060 0.00216 2.08958 R17 2.08656 -0.00023 0.00107 -0.00029 0.00078 2.08734 R18 3.47271 -0.00097 -0.00199 -0.00024 -0.00208 3.47062 R19 3.14857 0.00232 -0.00573 0.00035 -0.00524 3.14333 R20 2.76074 -0.00121 0.00028 0.00058 0.00086 2.76160 A1 2.08803 -0.00001 0.00031 -0.00073 -0.00038 2.08765 A2 2.09726 0.00023 0.00249 0.00360 0.00555 2.10281 A3 2.09782 -0.00022 -0.00279 -0.00283 -0.00513 2.09269 A4 2.08505 -0.00003 -0.00101 -0.00011 -0.00094 2.08411 A5 2.13990 0.00017 0.00565 0.00408 0.00886 2.14876 A6 2.05815 -0.00014 -0.00458 -0.00393 -0.00785 2.05030 A7 2.10431 0.00003 0.00089 0.00058 0.00131 2.10563 A8 2.09219 -0.00003 -0.00029 -0.00056 -0.00076 2.09143 A9 2.08668 0.00000 -0.00061 -0.00003 -0.00055 2.08613 A10 2.09272 -0.00002 -0.00034 -0.00018 -0.00051 2.09221 A11 2.09507 0.00002 0.00005 0.00027 0.00032 2.09539 A12 2.09538 0.00000 0.00028 -0.00009 0.00019 2.09556 A13 2.09493 -0.00001 -0.00044 -0.00027 -0.00068 2.09425 A14 2.09409 0.00000 0.00043 -0.00008 0.00033 2.09441 A15 2.09416 0.00000 0.00001 0.00036 0.00035 2.09451 A16 2.10125 0.00004 0.00058 0.00072 0.00119 2.10244 A17 2.09090 -0.00002 0.00024 -0.00064 -0.00034 2.09056 A18 2.09102 -0.00001 -0.00082 -0.00009 -0.00085 2.09018 A19 1.93413 0.00005 0.00292 0.00008 0.00323 1.93737 A20 1.95024 -0.00016 -0.00193 -0.00240 -0.00403 1.94621 A21 2.02980 0.00005 -0.00087 0.00179 -0.00022 2.02958 A22 1.90888 0.00004 0.00072 0.00058 0.00124 1.91012 A23 1.80442 -0.00024 -0.00437 -0.00288 -0.00688 1.79754 A24 1.82700 0.00027 0.00344 0.00294 0.00676 1.83376 A25 1.93669 0.00004 -0.00446 -0.00081 -0.00524 1.93145 A26 1.96442 -0.00007 -0.00204 0.00036 -0.00163 1.96279 A27 1.89435 0.00044 0.00764 0.00326 0.01070 1.90505 A28 1.86188 -0.00009 -0.00076 -0.00024 -0.00103 1.86084 A29 1.89147 -0.00030 -0.00369 -0.00139 -0.00511 1.88637 A30 1.91373 -0.00004 0.00307 -0.00136 0.00186 1.91560 A31 2.14570 -0.00033 -0.00270 -0.00362 -0.00726 2.13844 A32 1.68402 0.00000 -0.00285 -0.00099 -0.00417 1.67985 A33 1.86950 0.00038 0.00261 0.00035 0.00283 1.87234 A34 1.97656 -0.00064 -0.00676 -0.00189 -0.00856 1.96799 D1 -0.00612 -0.00004 -0.00382 0.00195 -0.00182 -0.00794 D2 3.12110 0.00001 0.00050 0.00479 0.00546 3.12657 D3 3.12190 -0.00017 -0.00240 0.00537 0.00303 3.12493 D4 -0.03406 -0.00012 0.00192 0.00821 0.01031 -0.02375 D5 -0.00382 0.00001 0.00233 -0.00091 0.00139 -0.00243 D6 3.13318 -0.00004 0.00354 -0.00069 0.00283 3.13602 D7 -3.13184 0.00014 0.00088 -0.00438 -0.00351 -3.13535 D8 0.00517 0.00009 0.00209 -0.00417 -0.00207 0.00309 D9 1.34203 0.00008 0.02027 0.01367 0.03395 1.37598 D10 -2.85609 -0.00005 0.01479 0.01306 0.02794 -2.82815 D11 -0.73458 0.00016 0.02265 0.01383 0.03670 -0.69788 D12 -1.81321 -0.00005 0.02172 0.01713 0.03885 -1.77436 D13 0.27186 -0.00018 0.01624 0.01651 0.03284 0.30469 D14 2.39337 0.00003 0.02410 0.01729 0.04160 2.43497 D15 0.01291 0.00004 0.00253 -0.00145 0.00105 0.01396 D16 -3.12601 0.00001 0.00417 -0.00224 0.00192 -3.12409 D17 -3.11498 -0.00001 -0.00172 -0.00421 -0.00595 -3.12094 D18 0.02928 -0.00004 -0.00007 -0.00501 -0.00509 0.02419 D19 -1.66508 -0.00017 -0.04351 -0.03974 -0.08314 -1.74822 D20 2.48442 -0.00014 -0.04517 -0.03886 -0.08420 2.40022 D21 0.38842 -0.00041 -0.04763 -0.04222 -0.08987 0.29856 D22 1.46236 -0.00012 -0.03921 -0.03692 -0.07594 1.38642 D23 -0.67133 -0.00009 -0.04088 -0.03604 -0.07700 -0.74833 D24 -2.76733 -0.00036 -0.04333 -0.03940 -0.08267 -2.85000 D25 -0.00969 -0.00001 0.00030 -0.00012 0.00017 -0.00952 D26 3.13767 0.00000 0.00122 -0.00041 0.00082 3.13849 D27 3.12923 0.00002 -0.00134 0.00067 -0.00069 3.12855 D28 -0.00658 0.00003 -0.00042 0.00038 -0.00004 -0.00662 D29 -0.00037 -0.00002 -0.00183 0.00119 -0.00063 -0.00100 D30 -3.13644 0.00002 -0.00218 0.00043 -0.00174 -3.13818 D31 3.13544 -0.00003 -0.00276 0.00148 -0.00127 3.13417 D32 -0.00062 0.00001 -0.00310 0.00072 -0.00238 -0.00301 D33 0.00712 0.00002 0.00051 -0.00067 -0.00016 0.00696 D34 -3.12989 0.00007 -0.00071 -0.00088 -0.00160 -3.13149 D35 -3.14000 -0.00002 0.00086 0.00009 0.00095 -3.13905 D36 0.00617 0.00003 -0.00036 -0.00012 -0.00049 0.00569 D37 0.17462 0.00008 0.06437 0.05202 0.11639 0.29101 D38 2.29826 0.00000 0.06434 0.05107 0.11534 2.41359 D39 -1.98642 0.00005 0.06469 0.05168 0.11651 -1.86991 D40 1.04347 -0.00046 -0.00861 -0.00599 -0.01478 1.02870 D41 -0.99485 0.00012 -0.00092 -0.00364 -0.00461 -0.99947 D42 -1.06137 -0.00058 -0.00555 -0.00610 -0.01167 -1.07304 D43 -3.09970 0.00000 0.00215 -0.00375 -0.00151 -3.10121 D44 -3.08742 -0.00029 -0.00425 -0.00430 -0.00859 -3.09601 D45 1.15744 0.00029 0.00344 -0.00195 0.00157 1.15901 D46 -0.80926 0.00034 -0.03589 -0.02878 -0.06446 -0.87372 D47 1.14184 0.00058 -0.03653 -0.02945 -0.06584 1.07600 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.152445 0.001800 NO RMS Displacement 0.037130 0.001200 NO Predicted change in Energy=-2.821370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869542 0.121682 -1.797449 2 6 0 -2.463955 0.104079 -1.859237 3 6 0 -1.759228 1.319247 -1.885305 4 6 0 -2.438564 2.536240 -1.833822 5 6 0 -3.836743 2.552045 -1.766901 6 6 0 -4.547574 1.352354 -1.753032 7 1 0 -0.671456 1.313726 -1.949648 8 1 0 -1.882927 3.471853 -1.851699 9 1 0 -4.369360 3.501049 -1.729841 10 1 0 -5.635149 1.369209 -1.710460 11 6 0 -1.659479 -1.164615 -1.890720 12 1 0 -1.246848 -1.399702 -0.885846 13 1 0 -0.829671 -1.102298 -2.625595 14 6 0 -4.640425 -1.150287 -1.790077 15 1 0 -4.627295 -1.608692 -0.783901 16 1 0 -5.702239 -1.001743 -2.055716 17 8 0 -2.371938 -2.359336 -2.233904 18 16 0 -3.866011 -2.330974 -2.964499 19 8 0 -3.841981 -1.686111 -4.275677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.428025 1.404975 0.000000 4 C 2.806975 2.432427 1.394711 0.000000 5 C 2.430776 2.808133 2.418653 1.399869 0.000000 6 C 1.405794 2.431243 2.791678 2.419925 1.394536 7 H 3.416414 2.164364 1.089687 2.151889 3.403803 8 H 3.895283 3.417536 2.156419 1.088312 2.161165 9 H 3.416799 3.897014 3.405469 2.160935 1.088882 10 H 2.163622 3.417478 3.880184 3.405192 2.153264 11 C 2.558836 1.502584 2.485871 3.782399 4.309220 12 H 3.166094 2.165686 2.941791 4.220247 4.806258 13 H 3.380055 2.171068 2.697404 4.056403 4.809789 14 C 1.487354 2.513014 3.795914 4.294251 3.788628 15 H 2.143750 2.961414 4.244023 4.803472 4.347757 16 H 2.165079 3.427525 4.578578 4.818520 4.024040 17 O 2.930658 2.493442 3.745519 4.912349 5.146398 18 S 2.716163 3.019412 4.350553 5.196712 5.027820 19 O 3.067652 3.308008 4.368514 5.075479 4.925033 6 7 8 9 10 6 C 0.000000 7 H 3.881294 0.000000 8 H 3.406223 2.476847 0.000000 9 H 2.156198 4.301998 2.489588 0.000000 10 H 1.088538 4.969762 4.303513 2.479383 0.000000 11 C 3.833431 2.668677 4.642014 5.397941 4.717914 12 H 4.384133 2.970764 5.006947 5.871948 5.253955 13 H 4.539768 2.513784 4.757218 5.875592 5.480734 14 C 2.504637 4.674349 5.382543 4.659618 2.709922 15 H 3.116627 5.054519 5.872282 5.202960 3.277526 16 H 2.639440 5.539081 5.885731 4.707218 2.396898 17 O 4.329119 4.057564 5.864127 6.211915 4.982428 18 S 3.936888 4.951661 6.232476 5.982494 4.288802 19 O 4.011717 4.945873 6.026455 5.802245 4.373874 11 12 13 14 15 11 C 0.000000 12 H 1.111441 0.000000 13 H 1.110183 1.813619 0.000000 14 C 2.982679 3.520825 3.901569 0.000000 15 H 3.198467 3.388435 4.250909 1.105756 0.000000 16 H 4.049403 4.623578 4.906811 1.104572 1.772400 17 O 1.432736 2.000997 2.027845 2.608603 2.784351 18 S 2.717017 3.471035 3.293002 1.836574 2.419969 19 O 3.274644 4.278750 3.483909 2.665113 3.579834 16 17 18 19 16 H 0.000000 17 O 3.600793 0.000000 18 S 2.442227 1.663379 0.000000 19 O 2.976096 2.604437 1.461374 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 -0.521811 -0.602002 0.425989 2 6 0 -0.629044 0.779534 0.181736 3 6 0 -1.859551 1.312607 -0.237360 4 6 0 -2.973923 0.489077 -0.396086 5 6 0 -2.867038 -0.884384 -0.147460 6 6 0 -1.647611 -1.426776 0.256938 7 1 0 -1.946015 2.378975 -0.444243 8 1 0 -3.923217 0.912594 -0.718417 9 1 0 -3.734929 -1.529724 -0.273809 10 1 0 -1.566383 -2.496713 0.440108 11 6 0 0.517289 1.735292 0.355534 12 1 0 0.440288 2.278113 1.322342 13 1 0 0.565972 2.468224 -0.476901 14 6 0 0.774711 -1.194823 0.850033 15 1 0 0.951691 -1.016504 1.926870 16 1 0 0.807139 -2.288880 0.701486 17 8 0 1.825058 1.153238 0.416222 18 16 0 2.137069 -0.399954 -0.090801 19 8 0 1.856719 -0.597983 -1.511294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0192086 0.7748355 0.6506696 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3347869254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008610 0.001691 0.000326 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774037656891E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 -0.000059354 -0.000635807 0.000157911 2 6 0.000015568 0.000421971 0.000198443 3 6 -0.000044186 0.000044149 0.000043212 4 6 -0.000091671 -0.000067468 -0.000053064 5 6 0.000082850 -0.000127469 0.000082917 6 6 0.000074171 0.000073681 0.000033392 7 1 0.000003905 -0.000019161 0.000108165 8 1 -0.000011125 0.000008813 0.000009416 9 1 0.000004478 0.000012330 -0.000056742 10 1 -0.000008519 -0.000042557 -0.000077581 11 6 -0.000389400 -0.000249873 -0.000168934 12 1 0.000075119 0.000099457 -0.000007423 13 1 0.000180709 0.000246644 -0.000202440 14 6 0.000650405 0.000354582 -0.001514017 15 1 -0.000371814 -0.000461833 0.000399698 16 1 0.000411133 -0.000076409 0.000051667 17 8 0.004139252 -0.000288039 0.001538360 18 16 -0.004843397 0.001394170 -0.001217300 19 8 0.000181876 -0.000687178 0.000674320 ------------------------------------------------------------------- Cartesian Forces: Max 0.004843397 RMS 0.000955933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004079171 RMS 0.000476623 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 17 18 DE= -7.87D-05 DEPred=-2.82D-05 R= 2.79D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.4000D+00 9.4170D-01 Trust test= 2.79D+00 RLast= 3.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00025 0.00567 0.01271 0.01461 0.01548 Eigenvalues --- 0.02151 0.02154 0.02155 0.02156 0.02182 Eigenvalues --- 0.02214 0.04058 0.04435 0.05650 0.07080 Eigenvalues --- 0.07638 0.09564 0.11122 0.11528 0.12763 Eigenvalues --- 0.13091 0.16001 0.16002 0.16013 0.16040 Eigenvalues --- 0.20382 0.20861 0.22001 0.22751 0.24059 Eigenvalues --- 0.24630 0.26449 0.29978 0.31237 0.33680 Eigenvalues --- 0.33720 0.33722 0.33738 0.35589 0.37252 Eigenvalues --- 0.37283 0.38166 0.40048 0.42157 0.43924 Eigenvalues --- 0.45896 0.46739 0.48637 0.57756 0.69397 Eigenvalues --- 0.84292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.85124160D-05. DidBck=F Rises=F RFO-DIIS coefs: 6.50923 -8.08742 0.36681 4.55040 -2.33902 Iteration 1 RMS(Cart)= 0.09374548 RMS(Int)= 0.02078437 Iteration 2 RMS(Cart)= 0.02438089 RMS(Int)= 0.00093754 Iteration 3 RMS(Cart)= 0.00058956 RMS(Int)= 0.00078417 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00078417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 0.00009 -0.00161 -0.00150 -0.00410 2.65485 R2 2.65656 -0.00005 0.00226 0.00080 0.00294 2.65950 R3 2.81069 -0.00041 -0.00191 0.00158 -0.00008 2.81062 R4 2.65502 -0.00004 0.00180 0.00135 0.00294 2.65796 R5 2.83947 0.00019 0.00366 -0.00013 0.00258 2.84205 R6 2.63562 -0.00010 -0.00191 0.00041 -0.00138 2.63425 R7 2.05921 0.00000 -0.00009 0.00036 0.00027 2.05948 R8 2.64537 -0.00016 -0.00036 0.00092 0.00088 2.64625 R9 2.05661 0.00000 -0.00024 0.00025 0.00001 2.05662 R10 2.63529 -0.00012 -0.00172 0.00044 -0.00108 2.63421 R11 2.05769 0.00001 -0.00038 0.00014 -0.00024 2.05745 R12 2.05704 0.00000 -0.00012 0.00023 0.00011 2.05715 R13 2.10032 0.00000 -0.00028 0.00000 -0.00028 2.10004 R14 2.09794 0.00028 0.00290 0.00034 0.00324 2.10118 R15 2.70748 0.00005 -0.00505 -0.00170 -0.00702 2.70046 R16 2.08958 0.00055 0.00880 -0.00030 0.00849 2.09807 R17 2.08734 -0.00042 -0.00077 0.00077 0.00000 2.08734 R18 3.47062 -0.00121 -0.00764 -0.00435 -0.01130 3.45932 R19 3.14333 0.00408 0.00849 0.00347 0.01262 3.15594 R20 2.76160 -0.00091 -0.00104 0.00149 0.00045 2.76205 A1 2.08765 -0.00012 -0.00234 -0.00047 -0.00266 2.08499 A2 2.10281 0.00049 0.01401 0.00517 0.01734 2.12015 A3 2.09269 -0.00037 -0.01155 -0.00467 -0.01470 2.07799 A4 2.08411 0.00001 -0.00042 -0.00004 0.00021 2.08431 A5 2.14876 0.00011 0.01242 0.00523 0.01454 2.16330 A6 2.05030 -0.00013 -0.01183 -0.00521 -0.01484 2.03545 A7 2.10563 0.00001 0.00188 0.00076 0.00210 2.10772 A8 2.09143 -0.00002 -0.00188 -0.00023 -0.00184 2.08958 A9 2.08613 0.00001 0.00000 -0.00052 -0.00026 2.08587 A10 2.09221 -0.00001 -0.00090 -0.00068 -0.00158 2.09064 A11 2.09539 0.00002 0.00110 0.00013 0.00123 2.09663 A12 2.09556 -0.00001 -0.00022 0.00057 0.00035 2.09591 A13 2.09425 0.00003 -0.00076 -0.00063 -0.00130 2.09295 A14 2.09441 -0.00003 -0.00009 0.00050 0.00037 2.09478 A15 2.09451 0.00000 0.00085 0.00014 0.00095 2.09546 A16 2.10244 0.00007 0.00255 0.00111 0.00329 2.10573 A17 2.09056 -0.00008 -0.00167 -0.00040 -0.00188 2.08868 A18 2.09018 0.00001 -0.00090 -0.00070 -0.00141 2.08877 A19 1.93737 -0.00006 0.00628 0.00128 0.00850 1.94587 A20 1.94621 -0.00025 -0.01047 -0.00394 -0.01373 1.93248 A21 2.02958 0.00011 -0.00339 -0.00067 -0.00759 2.02199 A22 1.91012 0.00004 0.00125 0.00108 0.00209 1.91221 A23 1.79754 -0.00019 -0.00622 -0.00622 -0.01185 1.78569 A24 1.83376 0.00037 0.01350 0.00878 0.02389 1.85764 A25 1.93145 0.00009 -0.00866 -0.00374 -0.01133 1.92012 A26 1.96279 0.00002 -0.00038 -0.00337 -0.00391 1.95888 A27 1.90505 0.00029 0.03191 0.00674 0.03682 1.94187 A28 1.86084 -0.00009 -0.00895 0.00075 -0.00847 1.85238 A29 1.88637 -0.00010 -0.01460 0.00014 -0.01445 1.87191 A30 1.91560 -0.00023 -0.00114 -0.00061 -0.00099 1.91461 A31 2.13844 -0.00070 -0.02426 -0.00993 -0.03430 2.10414 A32 1.67985 0.00000 0.00212 -0.00481 -0.00358 1.67627 A33 1.87234 0.00037 0.01056 0.00198 0.01193 1.88427 A34 1.96799 -0.00040 -0.03191 -0.00321 -0.03414 1.93385 D1 -0.00794 -0.00004 0.00419 0.00412 0.00825 0.00031 D2 3.12657 -0.00003 0.03131 0.00093 0.03257 -3.12405 D3 3.12493 -0.00015 0.02031 0.00837 0.02826 -3.12999 D4 -0.02375 -0.00013 0.04743 0.00519 0.05258 0.02884 D5 -0.00243 0.00002 -0.00116 -0.00167 -0.00296 -0.00539 D6 3.13602 -0.00006 -0.00230 0.00185 -0.00066 3.13536 D7 -3.13535 0.00012 -0.01727 -0.00595 -0.02265 3.12518 D8 0.00309 0.00004 -0.01841 -0.00243 -0.02035 -0.01725 D9 1.37598 0.00004 0.07504 0.03039 0.10590 1.48188 D10 -2.82815 0.00000 0.05779 0.02656 0.08514 -2.74302 D11 -0.69788 -0.00007 0.07855 0.02829 0.10781 -0.59007 D12 -1.77436 -0.00006 0.09122 0.03468 0.12590 -1.64846 D13 0.30469 -0.00010 0.07397 0.03085 0.10513 0.40982 D14 2.43497 -0.00017 0.09473 0.03258 0.12781 2.56277 D15 0.01396 0.00003 -0.00364 -0.00431 -0.00782 0.00615 D16 -3.12409 -0.00003 -0.00193 -0.00593 -0.00780 -3.13190 D17 -3.12094 0.00002 -0.02913 -0.00134 -0.03050 3.13175 D18 0.02419 -0.00005 -0.02742 -0.00297 -0.03049 -0.00629 D19 -1.74822 -0.00025 -0.19377 -0.06075 -0.25457 -2.00279 D20 2.40022 -0.00009 -0.19241 -0.06027 -0.25356 2.14666 D21 0.29856 -0.00046 -0.19953 -0.06839 -0.26890 0.02965 D22 1.38642 -0.00023 -0.16718 -0.06386 -0.23082 1.15559 D23 -0.74833 -0.00007 -0.16581 -0.06338 -0.22981 -0.97814 D24 -2.85000 -0.00045 -0.17293 -0.07150 -0.24515 -3.09515 D25 -0.00952 0.00000 0.00009 0.00201 0.00199 -0.00753 D26 3.13849 -0.00002 0.00424 -0.00264 0.00153 3.14003 D27 3.12855 0.00006 -0.00162 0.00363 0.00197 3.13052 D28 -0.00662 0.00005 0.00253 -0.00102 0.00152 -0.00511 D29 -0.00100 -0.00002 0.00295 0.00050 0.00341 0.00241 D30 -3.13818 0.00004 0.00302 -0.00290 0.00020 -3.13798 D31 3.13417 0.00000 -0.00120 0.00515 0.00386 3.13803 D32 -0.00301 0.00005 -0.00113 0.00175 0.00066 -0.00235 D33 0.00696 0.00001 -0.00239 -0.00065 -0.00291 0.00405 D34 -3.13149 0.00009 -0.00124 -0.00417 -0.00521 -3.13670 D35 -3.13905 -0.00005 -0.00247 0.00274 0.00030 -3.13875 D36 0.00569 0.00003 -0.00132 -0.00078 -0.00200 0.00368 D37 0.29101 0.00000 0.20659 0.09173 0.29783 0.58884 D38 2.41359 -0.00015 0.20814 0.08846 0.29572 2.70932 D39 -1.86991 -0.00003 0.21186 0.09045 0.30214 -1.56777 D40 1.02870 -0.00032 -0.06769 -0.00897 -0.07574 0.95296 D41 -0.99947 0.00001 -0.03697 -0.00411 -0.04053 -1.04000 D42 -1.07304 -0.00054 -0.06704 -0.00846 -0.07464 -1.14768 D43 -3.10121 -0.00021 -0.03632 -0.00360 -0.03943 -3.14064 D44 -3.09601 -0.00025 -0.04751 -0.00911 -0.05618 3.13100 D45 1.15901 0.00008 -0.01678 -0.00425 -0.02097 1.13804 D46 -0.87372 0.00023 -0.07919 -0.05378 -0.13107 -1.00479 D47 1.07600 0.00053 -0.07486 -0.05486 -0.12891 0.94709 Item Value Threshold Converged? Maximum Force 0.004079 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.432550 0.001800 NO RMS Displacement 0.113947 0.001200 NO Predicted change in Energy=-4.094892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.875100 0.130872 -1.826397 2 6 0 -2.471015 0.109822 -1.868880 3 6 0 -1.760714 1.323568 -1.843804 4 6 0 -2.433657 2.542136 -1.770110 5 6 0 -3.833253 2.562500 -1.729449 6 6 0 -4.547150 1.365601 -1.759873 7 1 0 -0.671737 1.313346 -1.885708 8 1 0 -1.873620 3.475080 -1.749853 9 1 0 -4.362890 3.512205 -1.675281 10 1 0 -5.635213 1.386160 -1.732697 11 6 0 -1.652374 -1.148314 -1.962555 12 1 0 -1.040241 -1.304732 -1.048337 13 1 0 -0.989048 -1.120613 -2.854491 14 6 0 -4.671238 -1.125383 -1.835803 15 1 0 -4.765447 -1.523295 -0.803598 16 1 0 -5.702246 -0.964150 -2.197886 17 8 0 -2.391986 -2.368166 -2.046462 18 16 0 -3.858291 -2.418922 -2.844242 19 8 0 -3.725165 -1.909990 -4.207904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404885 0.000000 3 C 2.427643 1.406533 0.000000 4 C 2.809825 2.434605 1.393983 0.000000 5 C 2.433919 2.809049 2.417322 1.400335 0.000000 6 C 1.407349 2.428826 2.788017 2.418924 1.393966 7 H 3.415156 2.164753 1.089831 2.151197 3.402937 8 H 3.898141 3.419943 2.156520 1.088318 2.161800 9 H 3.419676 3.897804 3.404387 2.161473 1.088756 10 H 2.163914 3.414634 3.876597 3.404062 2.151940 11 C 2.568145 1.503947 2.477103 3.777149 4.310534 12 H 3.271508 2.172872 2.838981 4.154631 4.818746 13 H 3.309454 2.163707 2.755173 4.083932 4.787540 14 C 1.487314 2.523451 3.803758 4.296718 3.783386 15 H 2.138950 3.011032 4.267913 4.785303 4.291841 16 H 2.162300 3.420894 4.571072 4.812557 4.018685 17 O 2.914318 2.485600 3.750796 4.918249 5.146767 18 S 2.745495 3.044735 4.405330 5.272138 5.104699 19 O 3.139932 3.335201 4.461382 5.237581 5.114449 6 7 8 9 10 6 C 0.000000 7 H 3.877807 0.000000 8 H 3.405549 2.477110 0.000000 9 H 2.156158 4.301612 2.490663 0.000000 10 H 1.088596 4.966367 4.302727 2.478340 0.000000 11 C 3.839346 2.650910 4.633569 5.399061 4.726457 12 H 4.464905 2.773323 4.902372 5.885230 5.368707 13 H 4.476554 2.638822 4.808647 5.851183 5.397145 14 C 2.495228 4.684645 5.385008 4.650598 2.692160 15 H 3.050874 5.096661 5.851651 5.126221 3.175632 16 H 2.637014 5.530865 5.879275 4.701568 2.396841 17 O 4.320635 4.066771 5.873688 6.212970 4.971110 18 S 3.996623 5.000274 6.314734 6.066247 4.344149 19 O 4.171092 5.010580 6.202355 6.018394 4.543075 11 12 13 14 15 11 C 0.000000 12 H 1.111291 0.000000 13 H 1.111899 1.816236 0.000000 14 C 3.021611 3.719733 3.820507 0.000000 15 H 3.342906 3.739630 4.316191 1.110251 0.000000 16 H 4.060882 4.813705 4.761286 1.104571 1.770389 17 O 1.429023 1.988557 2.043902 2.604588 2.809242 18 S 2.694047 3.522514 3.149328 1.830594 2.406098 19 O 3.149319 4.190229 3.152964 2.671615 3.580645 16 17 18 19 16 H 0.000000 17 O 3.598891 0.000000 18 S 2.436043 1.670054 0.000000 19 O 2.973825 2.580528 1.461612 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 -0.539202 -0.632390 0.341889 2 6 0 -0.640993 0.756255 0.154792 3 6 0 -1.884162 1.318018 -0.187682 4 6 0 -3.013399 0.514175 -0.335500 5 6 0 -2.910917 -0.870094 -0.150480 6 6 0 -1.682311 -1.437839 0.183191 7 1 0 -1.966759 2.393573 -0.342892 8 1 0 -3.970534 0.959972 -0.599308 9 1 0 -3.789698 -1.501962 -0.268279 10 1 0 -1.606091 -2.514904 0.321619 11 6 0 0.517595 1.707343 0.277107 12 1 0 0.382553 2.405813 1.130846 13 1 0 0.650620 2.288181 -0.661643 14 6 0 0.749141 -1.272816 0.718888 15 1 0 0.884172 -1.235329 1.820259 16 1 0 0.781449 -2.341606 0.441899 17 8 0 1.784089 1.112518 0.567422 18 16 0 2.170481 -0.397417 -0.032474 19 8 0 2.007420 -0.436389 -1.484439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0801630 0.7571716 0.6352546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8949380495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 -0.020594 0.006486 -0.001167 Ang= -2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777334765020E-01 A.U. after 18 cycles NFock= 17 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 -0.000291175 -0.000210690 -0.000136875 2 6 0.001058376 0.001083955 0.000156649 3 6 -0.000202975 0.000122121 -0.000009807 4 6 -0.000198329 -0.000183985 -0.000093534 5 6 0.000141475 -0.000329952 0.000119996 6 6 0.000086413 0.000341253 0.000186453 7 1 -0.000050543 0.000005026 0.000056811 8 1 -0.000024312 -0.000036590 0.000045034 9 1 0.000009881 0.000001009 -0.000112645 10 1 -0.000038692 0.000001697 -0.000076934 11 6 -0.000168921 -0.000212361 -0.000608964 12 1 0.000102341 0.000185179 -0.000000300 13 1 0.000001930 0.000078182 0.000152860 14 6 0.000017796 -0.001613685 0.000474271 15 1 -0.000224364 0.000269098 -0.000422127 16 1 0.000134561 0.000172569 -0.000539026 17 8 0.004271791 -0.001093254 0.002727758 18 16 -0.004005403 0.001415753 -0.001244247 19 8 -0.000619851 0.000004675 -0.000675375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004271791 RMS 0.000975535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004714614 RMS 0.000547503 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -3.30D-04 DEPred=-4.09D-05 R= 8.05D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 2.4000D+00 2.6405D+00 Trust test= 8.05D+00 RLast= 8.80D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00598 0.01229 0.01483 0.01515 Eigenvalues --- 0.02150 0.02154 0.02155 0.02156 0.02170 Eigenvalues --- 0.02188 0.03937 0.04585 0.05582 0.07185 Eigenvalues --- 0.07576 0.09630 0.11325 0.11432 0.12593 Eigenvalues --- 0.12901 0.16000 0.16002 0.16010 0.16034 Eigenvalues --- 0.19272 0.20402 0.22000 0.22703 0.23507 Eigenvalues --- 0.24664 0.26409 0.29928 0.30511 0.33636 Eigenvalues --- 0.33715 0.33722 0.33726 0.34999 0.36221 Eigenvalues --- 0.37253 0.37935 0.39701 0.41604 0.42828 Eigenvalues --- 0.44807 0.46120 0.46805 0.48733 0.58008 Eigenvalues --- 0.83902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.57909670D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52026 -1.22134 -0.35121 0.75102 0.30128 Iteration 1 RMS(Cart)= 0.02777336 RMS(Int)= 0.00390806 Iteration 2 RMS(Cart)= 0.00053748 RMS(Int)= 0.00387959 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00387959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65485 0.00088 0.00014 -0.00007 0.00137 2.65622 R2 2.65950 0.00006 -0.00050 0.00099 0.00096 2.66047 R3 2.81062 0.00039 -0.00237 0.00232 -0.00331 2.80730 R4 2.65796 -0.00019 -0.00202 0.00094 -0.00015 2.65781 R5 2.84205 0.00058 -0.00102 0.00191 0.00394 2.84599 R6 2.63425 -0.00022 0.00052 -0.00113 -0.00110 2.63315 R7 2.05948 -0.00005 -0.00009 -0.00013 -0.00022 2.05927 R8 2.64625 -0.00027 -0.00038 0.00003 -0.00179 2.64446 R9 2.05662 -0.00004 0.00018 -0.00028 -0.00011 2.05652 R10 2.63421 -0.00034 0.00028 -0.00123 -0.00190 2.63232 R11 2.05745 -0.00001 0.00036 -0.00030 0.00006 2.05751 R12 2.05715 0.00004 0.00018 -0.00003 0.00016 2.05730 R13 2.10004 0.00003 -0.00082 0.00033 -0.00049 2.09954 R14 2.10118 -0.00012 0.00142 -0.00043 0.00098 2.10217 R15 2.70046 0.00053 -0.00239 0.00149 0.00245 2.70291 R16 2.09807 -0.00047 0.00310 -0.00193 0.00117 2.09924 R17 2.08734 0.00008 -0.00220 0.00282 0.00062 2.08796 R18 3.45932 -0.00112 -0.00481 -0.00177 -0.00956 3.44976 R19 3.15594 0.00471 0.02442 -0.00067 0.02438 3.18033 R20 2.76205 0.00058 -0.00342 0.00257 -0.00085 2.76119 A1 2.08499 -0.00022 -0.00094 -0.00068 -0.00152 2.08347 A2 2.12015 0.00061 -0.00181 0.00540 0.00903 2.12918 A3 2.07799 -0.00039 0.00264 -0.00474 -0.00756 2.07043 A4 2.08431 -0.00009 0.00241 -0.00012 -0.00050 2.08382 A5 2.16330 -0.00016 -0.01211 0.00121 0.00108 2.16438 A6 2.03545 0.00025 0.00953 -0.00120 -0.00074 2.03471 A7 2.10772 0.00001 -0.00167 0.00023 0.00077 2.10849 A8 2.08958 0.00000 0.00035 -0.00011 -0.00087 2.08872 A9 2.08587 -0.00001 0.00133 -0.00012 0.00010 2.08597 A10 2.09064 0.00014 0.00018 0.00000 -0.00002 2.09061 A11 2.09663 -0.00007 0.00012 0.00007 0.00028 2.09691 A12 2.09591 -0.00007 -0.00030 -0.00006 -0.00026 2.09565 A13 2.09295 0.00014 0.00079 0.00008 0.00020 2.09314 A14 2.09478 -0.00008 -0.00055 -0.00008 -0.00029 2.09449 A15 2.09546 -0.00006 -0.00024 -0.00001 0.00009 2.09555 A16 2.10573 0.00003 -0.00073 0.00049 0.00106 2.10679 A17 2.08868 -0.00001 -0.00025 0.00018 -0.00071 2.08797 A18 2.08877 -0.00001 0.00096 -0.00067 -0.00035 2.08842 A19 1.94587 -0.00010 -0.00095 0.00273 -0.00368 1.94219 A20 1.93248 -0.00018 -0.00011 -0.00126 -0.00497 1.92752 A21 2.02199 0.00023 -0.00512 -0.00485 0.00999 2.03198 A22 1.91221 -0.00002 -0.00143 0.00028 -0.00003 1.91217 A23 1.78569 -0.00012 0.01041 -0.00250 0.00163 1.78732 A24 1.85764 0.00021 -0.00208 0.00583 -0.00267 1.85497 A25 1.92012 -0.00001 0.00416 -0.00375 0.00064 1.92076 A26 1.95888 0.00000 0.00234 -0.00592 -0.00460 1.95428 A27 1.94187 -0.00014 0.00431 0.00834 0.01446 1.95633 A28 1.85238 0.00009 -0.00620 0.00229 -0.00367 1.84871 A29 1.87191 0.00038 -0.00109 0.00254 0.00151 1.87342 A30 1.91461 -0.00029 -0.00429 -0.00347 -0.00907 1.90554 A31 2.10414 -0.00107 -0.00619 -0.01169 0.00334 2.10747 A32 1.67627 0.00020 0.01108 0.00202 0.02304 1.69931 A33 1.88427 -0.00010 0.00468 -0.00322 0.00173 1.88600 A34 1.93385 0.00044 -0.01089 0.00039 -0.01203 1.92182 D1 0.00031 -0.00009 0.01026 -0.00367 0.00635 0.00667 D2 -3.12405 -0.00008 0.01271 0.00399 0.01545 -3.10859 D3 -3.12999 -0.00018 0.01202 -0.00121 0.01038 -3.11961 D4 0.02884 -0.00016 0.01447 0.00645 0.01948 0.04832 D5 -0.00539 0.00006 -0.00577 0.00292 -0.00264 -0.00803 D6 3.13536 -0.00005 -0.00763 0.00154 -0.00601 3.12935 D7 3.12518 0.00015 -0.00718 0.00059 -0.00642 3.11876 D8 -0.01725 0.00004 -0.00904 -0.00079 -0.00979 -0.02704 D9 1.48188 0.00009 -0.00951 0.04303 0.03365 1.51554 D10 -2.74302 0.00019 -0.01266 0.03971 0.02662 -2.71640 D11 -0.59007 -0.00029 -0.01313 0.03705 0.02212 -0.56794 D12 -1.64846 0.00000 -0.00790 0.04546 0.03761 -1.61085 D13 0.40982 0.00010 -0.01105 0.04214 0.03058 0.44040 D14 2.56277 -0.00038 -0.01151 0.03947 0.02608 2.58885 D15 0.00615 0.00006 -0.00771 0.00202 -0.00562 0.00053 D16 -3.13190 0.00000 -0.00948 0.00333 -0.00622 -3.13812 D17 3.13175 0.00004 -0.00946 -0.00507 -0.01404 3.11771 D18 -0.00629 -0.00002 -0.01123 -0.00376 -0.01464 -0.02093 D19 -2.00279 -0.00029 0.02768 -0.06003 -0.03399 -2.03678 D20 2.14666 -0.00006 0.03034 -0.06139 -0.02795 2.11871 D21 0.02965 -0.00036 0.03707 -0.06458 -0.02776 0.00190 D22 1.15559 -0.00027 0.02986 -0.05257 -0.02512 1.13047 D23 -0.97814 -0.00004 0.03252 -0.05394 -0.01908 -0.99723 D24 -3.09515 -0.00034 0.03925 -0.05712 -0.01889 -3.11404 D25 -0.00753 0.00000 0.00053 0.00046 0.00105 -0.00649 D26 3.14003 -0.00003 0.00017 0.00027 0.00040 3.14043 D27 3.13052 0.00006 0.00229 -0.00085 0.00164 3.13216 D28 -0.00511 0.00003 0.00194 -0.00104 0.00100 -0.00411 D29 0.00241 -0.00003 0.00409 -0.00125 0.00275 0.00515 D30 -3.13798 0.00006 0.00449 0.00057 0.00499 -3.13299 D31 3.13803 0.00000 0.00444 -0.00106 0.00339 3.14143 D32 -0.00235 0.00008 0.00484 0.00076 0.00564 0.00329 D33 0.00405 0.00000 -0.00144 -0.00045 -0.00194 0.00211 D34 -3.13670 0.00011 0.00042 0.00093 0.00143 -3.13527 D35 -3.13875 -0.00009 -0.00184 -0.00227 -0.00418 3.14025 D36 0.00368 0.00002 0.00003 -0.00089 -0.00082 0.00287 D37 0.58884 -0.00018 -0.09618 0.07240 -0.02053 0.56831 D38 2.70932 -0.00027 -0.09266 0.07135 -0.01837 2.69095 D39 -1.56777 -0.00027 -0.09112 0.07279 -0.01872 -1.58650 D40 0.95296 0.00020 -0.02900 -0.02508 -0.05096 0.90200 D41 -1.04000 -0.00034 -0.02294 -0.02547 -0.04778 -1.08778 D42 -1.14768 0.00005 -0.03565 -0.02700 -0.06137 -1.20905 D43 -3.14064 -0.00048 -0.02960 -0.02739 -0.05819 3.08436 D44 3.13100 -0.00011 -0.02545 -0.02930 -0.05329 3.07770 D45 1.13804 -0.00064 -0.01940 -0.02969 -0.05011 1.08793 D46 -1.00479 -0.00014 0.08787 -0.02967 0.05409 -0.95070 D47 0.94709 -0.00004 0.09587 -0.03220 0.06302 1.01012 Item Value Threshold Converged? Maximum Force 0.004715 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.155296 0.001800 NO RMS Displacement 0.027807 0.001200 NO Predicted change in Energy=-3.492016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870428 0.131831 -1.830702 2 6 0 -2.465405 0.113583 -1.867004 3 6 0 -1.758012 1.328549 -1.827479 4 6 0 -2.433005 2.545229 -1.752374 5 6 0 -3.831977 2.563388 -1.723475 6 6 0 -4.543520 1.366543 -1.763614 7 1 0 -0.668775 1.319892 -1.858659 8 1 0 -1.874767 3.478888 -1.721279 9 1 0 -4.363257 3.512412 -1.672919 10 1 0 -5.631895 1.386069 -1.746873 11 6 0 -1.641911 -1.142293 -1.979993 12 1 0 -1.009211 -1.292004 -1.079069 13 1 0 -0.997147 -1.103867 -2.885685 14 6 0 -4.674343 -1.117366 -1.841676 15 1 0 -4.805448 -1.495044 -0.805236 16 1 0 -5.693398 -0.949731 -2.234393 17 8 0 -2.365908 -2.373553 -2.055102 18 16 0 -3.870454 -2.442634 -2.806041 19 8 0 -3.761524 -1.992169 -4.191755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405611 0.000000 3 C 2.427849 1.406453 0.000000 4 C 2.810127 2.434562 1.393401 0.000000 5 C 2.434224 2.808855 2.415984 1.399389 0.000000 6 C 1.407859 2.428818 2.786499 2.417375 1.392962 7 H 3.415092 2.164054 1.089717 2.150640 3.401530 8 H 3.898388 3.419849 2.156123 1.088262 2.160744 9 H 3.419957 3.897634 3.403006 2.160470 1.088789 10 H 2.164002 3.414719 3.875148 3.402437 2.150891 11 C 2.571375 1.506033 2.478266 3.778288 4.312107 12 H 3.283112 2.171870 2.826326 4.147878 4.821547 13 H 3.300861 2.162332 2.759595 4.081909 4.778677 14 C 1.485561 2.528889 3.806270 4.294901 3.777764 15 H 2.138357 3.031639 4.278380 4.780102 4.273369 16 H 2.157768 3.418413 4.565458 4.803879 4.008483 17 O 2.931022 2.496222 3.758578 4.928546 5.160690 18 S 2.753027 3.064343 4.431909 5.296721 5.121883 19 O 3.177705 3.393904 4.542140 5.320106 5.181744 6 7 8 9 10 6 C 0.000000 7 H 3.876191 0.000000 8 H 3.403826 2.476803 0.000000 9 H 2.155336 4.300098 2.489185 0.000000 10 H 1.088679 4.964819 4.300762 2.477144 0.000000 11 C 3.841928 2.650297 4.634271 5.400583 4.729369 12 H 4.475245 2.746936 4.891117 5.889372 5.383981 13 H 4.465280 2.652776 4.809127 5.840508 5.383081 14 C 2.488576 4.688826 5.383091 4.643285 2.681992 15 H 3.029155 5.113280 5.845343 5.101277 3.141737 16 H 2.628494 5.526228 5.870085 4.689909 2.386928 17 O 4.337658 4.069445 5.882493 6.227363 4.989633 18 S 4.006183 5.030396 6.342231 6.081891 4.345513 19 O 4.217621 5.096880 6.292501 6.083340 4.570364 11 12 13 14 15 11 C 0.000000 12 H 1.111030 0.000000 13 H 1.112419 1.816426 0.000000 14 C 3.035687 3.747701 3.822552 0.000000 15 H 3.393001 3.811513 4.357115 1.110873 0.000000 16 H 4.064031 4.836687 4.743702 1.104899 1.768704 17 O 1.430319 1.990733 2.043398 2.636746 2.878420 18 S 2.709178 3.534557 3.170888 1.825534 2.403198 19 O 3.179141 4.213583 3.183815 2.668594 3.578467 16 17 18 19 16 H 0.000000 17 O 3.623756 0.000000 18 S 2.424596 1.682956 0.000000 19 O 2.941102 2.580404 1.461160 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 -0.543804 -0.630999 0.327371 2 6 0 -0.655909 0.758378 0.146249 3 6 0 -1.906222 1.313226 -0.180819 4 6 0 -3.030553 0.503051 -0.325945 5 6 0 -2.917118 -0.880918 -0.152595 6 6 0 -1.683702 -1.442129 0.170005 7 1 0 -1.997664 2.389422 -0.325472 8 1 0 -3.992998 0.943964 -0.578154 9 1 0 -3.791640 -1.518230 -0.273032 10 1 0 -1.599225 -2.519948 0.298040 11 6 0 0.500952 1.717234 0.248246 12 1 0 0.358602 2.433188 1.085822 13 1 0 0.625587 2.278313 -0.704189 14 6 0 0.741917 -1.274891 0.700488 15 1 0 0.860916 -1.276009 1.804968 16 1 0 0.778711 -2.334795 0.390568 17 8 0 1.777455 1.145113 0.546624 18 16 0 2.179379 -0.394768 -0.000699 19 8 0 2.079331 -0.452280 -1.457295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0850173 0.7506642 0.6269559 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3243990935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002526 0.002578 -0.002083 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777325725114E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233018 0.000975879 -0.000006640 2 6 -0.000171201 -0.001067937 -0.000501368 3 6 0.000195379 -0.000482331 0.000013948 4 6 0.000504601 0.000218552 0.000086474 5 6 -0.000403754 0.000497138 -0.000017965 6 6 -0.000255547 -0.000203525 0.000018327 7 1 0.000083594 0.000030104 -0.000048321 8 1 0.000086209 0.000043850 0.000011794 9 1 -0.000053744 0.000071790 0.000016277 10 1 -0.000086592 0.000025178 0.000079978 11 6 -0.001395172 -0.000372686 -0.001251846 12 1 0.000039253 -0.000185240 0.000007091 13 1 -0.000106071 0.000004899 0.000298955 14 6 0.000224369 -0.002675968 0.001293093 15 1 0.000076705 0.000371432 -0.000414114 16 1 -0.000486407 0.000282003 -0.000607916 17 8 -0.000760901 0.001589602 0.002101744 18 16 0.002188393 0.000431120 -0.000397383 19 8 -0.000912133 0.000446141 -0.000682128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675968 RMS 0.000759276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813755 RMS 0.000415746 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 19 20 DE= 9.04D-07 DEPred=-3.49D-05 R=-2.59D-02 Trust test=-2.59D-02 RLast= 1.96D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00512 0.01228 0.01471 0.01501 Eigenvalues --- 0.02149 0.02153 0.02155 0.02157 0.02167 Eigenvalues --- 0.02188 0.03957 0.04744 0.05895 0.07168 Eigenvalues --- 0.07523 0.09610 0.11467 0.11522 0.12526 Eigenvalues --- 0.12930 0.15999 0.16002 0.16009 0.16036 Eigenvalues --- 0.19275 0.20387 0.22000 0.22640 0.23081 Eigenvalues --- 0.24652 0.26779 0.30136 0.31826 0.32187 Eigenvalues --- 0.33704 0.33721 0.33724 0.33802 0.35865 Eigenvalues --- 0.37262 0.37595 0.38344 0.40965 0.42980 Eigenvalues --- 0.44802 0.46010 0.46778 0.48722 0.57934 Eigenvalues --- 0.83659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.79931011D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.04259 1.52026 -1.07079 -1.00714 1.60025 Iteration 1 RMS(Cart)= 0.01485167 RMS(Int)= 0.00446729 Iteration 2 RMS(Cart)= 0.00023257 RMS(Int)= 0.00446331 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00446331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65622 -0.00077 -0.00093 0.00006 0.00103 2.65725 R2 2.66047 0.00037 -0.00177 0.00084 -0.00034 2.66012 R3 2.80730 0.00119 0.00118 0.00146 -0.00082 2.80648 R4 2.65781 -0.00003 -0.00256 0.00120 -0.00026 2.65755 R5 2.84599 -0.00136 -0.00583 0.00264 0.00041 2.84640 R6 2.63315 0.00031 0.00181 -0.00107 0.00014 2.63329 R7 2.05927 0.00008 0.00006 -0.00009 -0.00002 2.05924 R8 2.64446 0.00068 0.00124 0.00009 -0.00039 2.64407 R9 2.05652 0.00008 0.00030 -0.00028 0.00002 2.05654 R10 2.63232 0.00057 0.00238 -0.00128 -0.00002 2.63230 R11 2.05751 0.00009 0.00037 -0.00031 0.00006 2.05757 R12 2.05730 0.00009 0.00005 -0.00006 -0.00001 2.05730 R13 2.09954 0.00005 -0.00047 0.00046 -0.00001 2.09954 R14 2.10217 -0.00030 0.00003 -0.00023 -0.00019 2.10197 R15 2.70291 -0.00181 -0.00511 0.00316 0.00165 2.70456 R16 2.09924 -0.00052 0.00126 -0.00204 -0.00079 2.09846 R17 2.08796 0.00071 -0.00300 0.00280 -0.00020 2.08775 R18 3.44976 -0.00061 0.00587 -0.00200 0.00044 3.45020 R19 3.18033 -0.00084 0.00062 -0.00071 0.00024 3.18057 R20 2.76119 0.00072 -0.00288 0.00255 -0.00033 2.76087 A1 2.08347 0.00012 0.00070 -0.00045 0.00021 2.08368 A2 2.12918 -0.00057 -0.01304 0.00504 -0.00104 2.12814 A3 2.07043 0.00044 0.01225 -0.00462 0.00086 2.07129 A4 2.08382 0.00029 0.00322 -0.00025 -0.00031 2.08350 A5 2.16438 0.00003 -0.01585 0.00073 -0.00081 2.16356 A6 2.03471 -0.00031 0.01261 -0.00064 0.00118 2.03589 A7 2.10849 0.00001 -0.00281 0.00014 -0.00004 2.10846 A8 2.08872 0.00003 0.00141 0.00000 0.00009 2.08881 A9 2.08597 -0.00003 0.00141 -0.00015 -0.00005 2.08592 A10 2.09061 -0.00013 0.00038 0.00005 0.00019 2.09080 A11 2.09691 0.00001 -0.00027 0.00002 -0.00013 2.09678 A12 2.09565 0.00012 -0.00011 -0.00007 -0.00006 2.09559 A13 2.09314 -0.00021 0.00076 0.00016 0.00017 2.09331 A14 2.09449 0.00012 -0.00037 -0.00006 -0.00005 2.09444 A15 2.09555 0.00009 -0.00039 -0.00011 -0.00012 2.09543 A16 2.10679 -0.00008 -0.00220 0.00038 -0.00021 2.10658 A17 2.08797 0.00007 0.00063 0.00025 0.00008 2.08805 A18 2.08842 0.00001 0.00156 -0.00064 0.00013 2.08855 A19 1.94219 -0.00016 0.00188 0.00241 -0.00193 1.94026 A20 1.92752 0.00011 0.00634 -0.00107 0.00100 1.92852 A21 2.03198 0.00046 -0.01499 -0.00449 0.00357 2.03554 A22 1.91217 -0.00004 -0.00159 0.00009 -0.00020 1.91198 A23 1.78732 -0.00024 0.01085 -0.00217 0.00165 1.78897 A24 1.85497 -0.00017 -0.00212 0.00544 -0.00428 1.85069 A25 1.92076 -0.00002 0.00523 -0.00371 0.00149 1.92225 A26 1.95428 -0.00007 0.00785 -0.00620 0.00045 1.95473 A27 1.95633 -0.00030 -0.01446 0.00836 -0.00323 1.95310 A28 1.84871 0.00012 -0.00205 0.00229 0.00062 1.84933 A29 1.87342 0.00037 -0.00109 0.00271 0.00168 1.87510 A30 1.90554 -0.00006 0.00466 -0.00346 -0.00073 1.90481 A31 2.10747 -0.00003 -0.00666 -0.01019 0.00662 2.11410 A32 1.69931 -0.00040 -0.01097 0.00291 0.00325 1.70256 A33 1.88600 -0.00033 0.00225 -0.00365 -0.00100 1.88500 A34 1.92182 0.00103 0.00455 -0.00029 0.00225 1.92407 D1 0.00667 0.00000 0.00448 -0.00456 -0.00035 0.00632 D2 -3.10859 -0.00020 -0.00503 0.00329 -0.00329 -3.11189 D3 -3.11961 0.00004 -0.00012 -0.00207 -0.00254 -3.12215 D4 0.04832 -0.00016 -0.00963 0.00578 -0.00549 0.04283 D5 -0.00803 0.00002 -0.00378 0.00356 0.00008 -0.00796 D6 3.12935 0.00005 -0.00245 0.00189 -0.00040 3.12895 D7 3.11876 -0.00003 0.00094 0.00125 0.00218 3.12094 D8 -0.02704 0.00001 0.00226 -0.00043 0.00170 -0.02534 D9 1.51554 0.00001 -0.05599 0.04253 -0.01346 1.50208 D10 -2.71640 0.00011 -0.04972 0.03913 -0.01144 -2.72784 D11 -0.56794 -0.00024 -0.04825 0.03620 -0.01447 -0.58241 D12 -1.61085 0.00005 -0.06069 0.04496 -0.01563 -1.62648 D13 0.44040 0.00015 -0.05442 0.04156 -0.01361 0.42679 D14 2.58885 -0.00020 -0.05294 0.03863 -0.01664 2.57221 D15 0.00053 -0.00001 -0.00212 0.00241 0.00032 0.00084 D16 -3.13812 -0.00003 -0.00373 0.00407 0.00024 -3.13788 D17 3.11771 0.00018 0.00728 -0.00485 0.00302 3.12073 D18 -0.02093 0.00015 0.00567 -0.00318 0.00294 -0.01799 D19 -2.03678 0.00021 0.09181 -0.05622 0.03384 -2.00294 D20 2.11871 0.00030 0.08824 -0.05724 0.03471 2.15342 D21 0.00190 0.00010 0.09714 -0.06034 0.03700 0.03890 D22 1.13047 0.00001 0.08231 -0.04858 0.03099 1.16146 D23 -0.99723 0.00010 0.07874 -0.04960 0.03186 -0.96537 D24 -3.11404 -0.00010 0.08763 -0.05270 0.03415 -3.07989 D25 -0.00649 0.00001 -0.00095 0.00083 -0.00001 -0.00649 D26 3.14043 -0.00001 -0.00052 0.00036 -0.00019 3.14024 D27 3.13216 0.00003 0.00065 -0.00083 0.00007 3.13224 D28 -0.00411 0.00001 0.00108 -0.00130 -0.00011 -0.00422 D29 0.00515 0.00001 0.00170 -0.00187 -0.00027 0.00488 D30 -3.13299 -0.00002 -0.00006 0.00034 0.00017 -3.13282 D31 3.14143 0.00003 0.00127 -0.00140 -0.00009 3.14134 D32 0.00329 -0.00001 -0.00049 0.00081 0.00035 0.00364 D33 0.00211 -0.00002 0.00068 -0.00033 0.00023 0.00235 D34 -3.13527 -0.00006 -0.00064 0.00134 0.00071 -3.13456 D35 3.14025 0.00001 0.00244 -0.00255 -0.00020 3.14005 D36 0.00287 -0.00002 0.00112 -0.00087 0.00027 0.00314 D37 0.56831 0.00054 -0.11511 0.06582 -0.04586 0.52245 D38 2.69095 0.00043 -0.11322 0.06474 -0.04507 2.64588 D39 -1.58650 0.00022 -0.11173 0.06598 -0.04621 -1.63270 D40 0.90200 0.00052 0.02857 -0.02548 0.00629 0.90828 D41 -1.08778 -0.00034 0.02755 -0.02533 0.00277 -1.08501 D42 -1.20905 0.00049 0.03189 -0.02776 0.00530 -1.20375 D43 3.08436 -0.00037 0.03087 -0.02760 0.00179 3.08615 D44 3.07770 0.00018 0.03269 -0.03012 0.00407 3.08177 D45 1.08793 -0.00068 0.03167 -0.02996 0.00055 1.08848 D46 -0.95070 -0.00084 0.05400 -0.02470 0.02439 -0.92631 D47 1.01012 -0.00108 0.05384 -0.02751 0.02541 1.03553 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.055183 0.001800 NO RMS Displacement 0.014914 0.001200 NO Predicted change in Energy=-7.909333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869576 0.130481 -1.827130 2 6 0 -2.464053 0.112886 -1.865488 3 6 0 -1.757748 1.328499 -1.831695 4 6 0 -2.433779 2.544886 -1.759884 5 6 0 -3.832505 2.562116 -1.728588 6 6 0 -4.543430 1.364746 -1.763372 7 1 0 -0.668571 1.320788 -1.864683 8 1 0 -1.876227 3.479099 -1.733045 9 1 0 -4.364376 3.510984 -1.680755 10 1 0 -5.631794 1.383603 -1.745451 11 6 0 -1.640814 -1.144051 -1.971237 12 1 0 -1.033514 -1.304195 -1.054765 13 1 0 -0.971070 -1.097506 -2.858100 14 6 0 -4.671336 -1.119605 -1.835329 15 1 0 -4.789435 -1.504814 -0.800545 16 1 0 -5.694948 -0.952234 -2.215815 17 8 0 -2.361598 -2.375309 -2.084304 18 16 0 -3.873968 -2.433731 -2.820574 19 8 0 -3.781642 -1.968916 -4.202568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406156 0.000000 3 C 2.427979 1.406316 0.000000 4 C 2.809873 2.434480 1.393475 0.000000 5 C 2.433912 2.808938 2.416000 1.399183 0.000000 6 C 1.407677 2.429278 2.786756 2.417307 1.392953 7 H 3.415359 2.163975 1.089704 2.150664 3.401455 8 H 3.898144 3.419718 2.156119 1.088273 2.160533 9 H 3.419656 3.897746 3.403018 2.160280 1.088818 10 H 2.163885 3.415218 3.875397 3.402364 2.150956 11 C 2.571493 1.506252 2.479243 3.779116 4.312547 12 H 3.270794 2.170676 2.838876 4.156124 4.820451 13 H 3.312429 2.163174 2.749158 4.075857 4.780841 14 C 1.485127 2.528249 3.805552 4.294281 3.777578 15 H 2.138740 3.026294 4.275752 4.782209 4.279824 16 H 2.157622 3.419926 4.566272 4.803431 4.007086 17 O 2.935834 2.499898 3.761202 4.931408 5.164133 18 S 2.749934 3.063545 4.428391 5.290164 5.113965 19 O 3.171420 3.395862 4.537635 5.306397 5.162694 6 7 8 9 10 6 C 0.000000 7 H 3.876433 0.000000 8 H 3.403730 2.476705 0.000000 9 H 2.155278 4.299972 2.488902 0.000000 10 H 1.088674 4.965052 4.300643 2.477152 0.000000 11 C 3.842193 2.651800 4.635263 5.401066 4.729475 12 H 4.465969 2.771226 4.904094 5.888332 5.370799 13 H 4.474692 2.631830 4.798996 5.842845 5.395946 14 C 2.488682 4.688125 5.382488 4.643326 2.682650 15 H 3.036763 5.108614 5.847711 5.110154 3.153628 16 H 2.626612 5.527603 5.869617 4.687966 2.383562 17 O 4.341820 4.071328 5.884986 6.230764 4.993839 18 S 3.999285 5.028391 6.335238 6.072835 4.337959 19 O 4.200392 5.096967 6.277739 6.060398 4.549711 11 12 13 14 15 11 C 0.000000 12 H 1.111027 0.000000 13 H 1.112317 1.816215 0.000000 14 C 3.033667 3.725199 3.839078 0.000000 15 H 3.378533 3.769856 4.356529 1.110455 0.000000 16 H 4.066032 4.816730 4.769556 1.104791 1.768697 17 O 1.431193 1.992748 2.040861 2.640771 2.881005 18 S 2.715074 3.530172 3.195892 1.825769 2.404472 19 O 3.200373 4.231162 3.235161 2.667715 3.578379 16 17 18 19 16 H 0.000000 17 O 3.626798 0.000000 18 S 2.424157 1.683083 0.000000 19 O 2.939654 2.582388 1.460987 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 -0.541966 -0.627230 0.337814 2 6 0 -0.656143 0.761643 0.150004 3 6 0 -1.905860 1.311846 -0.186458 4 6 0 -3.027439 0.498167 -0.333967 5 6 0 -2.911821 -0.884520 -0.153631 6 6 0 -1.678960 -1.441640 0.178016 7 1 0 -1.999226 2.387116 -0.336564 8 1 0 -3.989556 0.935660 -0.593331 9 1 0 -3.784230 -1.524388 -0.276095 10 1 0 -1.592635 -2.518728 0.310828 11 6 0 0.498245 1.723134 0.258252 12 1 0 0.362028 2.418906 1.113663 13 1 0 0.608564 2.306702 -0.682240 14 6 0 0.744091 -1.265437 0.717750 15 1 0 0.867581 -1.249285 1.821200 16 1 0 0.780745 -2.329704 0.423543 17 8 0 1.784339 1.154037 0.523592 18 16 0 2.176489 -0.394740 -0.005819 19 8 0 2.065916 -0.474815 -1.460414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0763766 0.7521631 0.6279561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3027721607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002829 -0.000600 -0.000115 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776568627355E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648877 0.001138599 -0.000021593 2 6 -0.000573007 -0.001447340 -0.000570222 3 6 0.000231583 -0.000598883 0.000015651 4 6 0.000619683 0.000239745 0.000122119 5 6 -0.000492458 0.000606333 -0.000027763 6 6 -0.000267093 -0.000254537 -0.000013811 7 1 0.000095935 0.000028319 -0.000055711 8 1 0.000098802 0.000048033 -0.000001252 9 1 -0.000059396 0.000076441 0.000026654 10 1 -0.000095267 0.000029854 0.000091252 11 6 -0.001651898 -0.000392014 -0.001360597 12 1 0.000007608 -0.000250799 0.000001184 13 1 -0.000131618 0.000016714 0.000278794 14 6 0.000432371 -0.002775862 0.001220584 15 1 0.000064462 0.000313054 -0.000323743 16 1 -0.000578377 0.000277590 -0.000549232 17 8 -0.001182337 0.002117189 0.002175417 18 16 0.002741663 0.000381320 -0.000446681 19 8 -0.000909532 0.000446241 -0.000561048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775862 RMS 0.000873023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345374 RMS 0.000498874 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 19 20 21 DE= 7.57D-05 DEPred=-7.91D-05 R=-9.57D-01 Trust test=-9.57D-01 RLast= 1.26D-01 DXMaxT set to 6.00D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00011 0.00586 0.01181 0.01437 0.01496 Eigenvalues --- 0.02148 0.02153 0.02155 0.02159 0.02160 Eigenvalues --- 0.02188 0.03975 0.04635 0.05742 0.07094 Eigenvalues --- 0.07489 0.09625 0.11318 0.11518 0.12522 Eigenvalues --- 0.12948 0.15999 0.16002 0.16009 0.16036 Eigenvalues --- 0.19718 0.20454 0.22001 0.22637 0.23102 Eigenvalues --- 0.24668 0.27361 0.30127 0.32073 0.33611 Eigenvalues --- 0.33716 0.33723 0.33743 0.34643 0.36324 Eigenvalues --- 0.37292 0.37466 0.38379 0.41096 0.43557 Eigenvalues --- 0.45945 0.46769 0.48025 0.51768 0.59683 Eigenvalues --- 0.85181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.37752689D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.01333 0.48366 0.50301 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12261554 RMS(Int)= 0.20968571 Iteration 2 RMS(Cart)= 0.10803279 RMS(Int)= 0.13889175 Iteration 3 RMS(Cart)= 0.08019733 RMS(Int)= 0.07674381 Iteration 4 RMS(Cart)= 0.07026102 RMS(Int)= 0.03424018 Iteration 5 RMS(Cart)= 0.02424025 RMS(Int)= 0.02887093 Iteration 6 RMS(Cart)= 0.00117712 RMS(Int)= 0.02885577 Iteration 7 RMS(Cart)= 0.00005920 RMS(Int)= 0.02885574 Iteration 8 RMS(Cart)= 0.00000396 RMS(Int)= 0.02885574 Iteration 9 RMS(Cart)= 0.00000021 RMS(Int)= 0.02885574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65725 -0.00123 -0.00171 -0.01447 -0.02799 2.62926 R2 2.66012 0.00042 -0.00014 0.00856 0.00421 2.66434 R3 2.80648 0.00129 0.00247 0.01042 0.04064 2.84713 R4 2.65755 -0.00007 0.00033 0.00637 -0.00110 2.65645 R5 2.84640 -0.00175 -0.00239 0.00154 -0.02660 2.81980 R6 2.63329 0.00034 0.00042 -0.00464 -0.00001 2.63327 R7 2.05924 0.00010 0.00013 0.00034 0.00047 2.05972 R8 2.64407 0.00079 0.00128 0.00468 0.01797 2.66204 R9 2.05654 0.00009 0.00003 -0.00039 -0.00036 2.05618 R10 2.63230 0.00067 0.00097 -0.00316 0.00551 2.63781 R11 2.05757 0.00010 -0.00009 -0.00087 -0.00096 2.05661 R12 2.05730 0.00010 -0.00007 0.00051 0.00044 2.05774 R13 2.09954 0.00004 0.00025 0.00001 0.00027 2.09980 R14 2.10197 -0.00030 -0.00030 0.00554 0.00524 2.10722 R15 2.70456 -0.00235 -0.00286 -0.02307 -0.05466 2.64990 R16 2.09846 -0.00042 0.00019 0.01529 0.01548 2.11394 R17 2.08775 0.00077 -0.00011 0.00456 0.00445 2.09221 R18 3.45020 -0.00063 0.00437 -0.02491 0.00376 3.45396 R19 3.18057 -0.00145 -0.01250 0.03322 0.01617 3.19674 R20 2.76087 0.00062 0.00075 0.00664 0.00739 2.76826 A1 2.08368 0.00017 0.00056 -0.00745 -0.00690 2.07678 A2 2.12814 -0.00074 -0.00352 0.04126 -0.00942 2.11872 A3 2.07129 0.00058 0.00295 -0.03440 0.01412 2.08541 A4 2.08350 0.00038 0.00056 0.00475 0.02768 2.11118 A5 2.16356 0.00011 0.00026 0.02032 -0.07408 2.08948 A6 2.03589 -0.00049 -0.00079 -0.02644 0.04334 2.07923 A7 2.10846 0.00001 -0.00035 0.00224 -0.01638 2.09207 A8 2.08881 0.00002 0.00035 -0.00312 0.00637 2.09517 A9 2.08592 -0.00003 0.00000 0.00089 0.01001 2.09593 A10 2.09080 -0.00018 -0.00017 -0.00364 -0.00206 2.08874 A11 2.09678 0.00003 -0.00002 0.00312 0.00223 2.09901 A12 2.09559 0.00015 0.00019 0.00052 -0.00017 2.09542 A13 2.09331 -0.00029 -0.00027 -0.00255 0.00240 2.09571 A14 2.09444 0.00016 0.00019 0.00010 -0.00233 2.09211 A15 2.09543 0.00013 0.00008 0.00247 -0.00008 2.09535 A16 2.10658 -0.00010 -0.00032 0.00662 -0.00497 2.10161 A17 2.08805 0.00008 0.00028 -0.00362 0.00229 2.09034 A18 2.08855 0.00002 0.00005 -0.00298 0.00268 2.09123 A19 1.94026 -0.00015 0.00375 0.03145 0.08338 2.02364 A20 1.92852 0.00012 0.00151 -0.03020 -0.01657 1.91195 A21 2.03554 0.00049 -0.00854 -0.05451 -0.19768 1.83787 A22 1.91198 -0.00002 0.00021 0.00374 -0.00373 1.90824 A23 1.78897 -0.00027 -0.00245 -0.03167 0.02552 1.81450 A24 1.85069 -0.00020 0.00557 0.08561 0.11585 1.96654 A25 1.92225 0.00000 -0.00179 -0.03315 -0.02976 1.89249 A26 1.95473 -0.00006 0.00187 -0.01674 -0.00439 1.95034 A27 1.95310 -0.00029 -0.00409 0.09261 0.05814 2.01125 A28 1.84933 0.00010 0.00123 -0.01424 -0.01661 1.83272 A29 1.87510 0.00034 -0.00241 -0.02980 -0.02392 1.85118 A30 1.90481 -0.00004 0.00528 -0.00530 0.00956 1.91436 A31 2.11410 0.00015 -0.00821 -0.13866 -0.27069 1.84341 A32 1.70256 -0.00057 -0.01480 -0.02837 -0.10623 1.59633 A33 1.88500 -0.00028 0.00012 0.02066 -0.00638 1.87862 A34 1.92407 0.00106 0.00383 -0.06383 -0.04806 1.87601 D1 0.00632 0.00001 -0.00285 0.01602 0.01832 0.02464 D2 -3.11189 -0.00021 -0.00452 0.08902 0.08280 -3.02908 D3 -3.12215 0.00007 -0.00271 0.06998 0.07814 -3.04401 D4 0.04283 -0.00015 -0.00439 0.14297 0.14262 0.18545 D5 -0.00796 0.00001 0.00125 -0.00365 -0.00455 -0.01250 D6 3.12895 0.00006 0.00342 -0.00010 0.00394 3.13289 D7 3.12094 -0.00006 0.00108 -0.05528 -0.06338 3.05756 D8 -0.02534 -0.00001 0.00324 -0.05173 -0.05490 -0.08024 D9 1.50208 -0.00002 -0.00365 0.35524 0.34424 1.84632 D10 -2.72784 0.00006 -0.00210 0.30553 0.30271 -2.42513 D11 -0.58241 -0.00026 0.00315 0.35488 0.35781 -0.22461 D12 -1.62648 0.00005 -0.00350 0.40864 0.40451 -1.22197 D13 0.42679 0.00013 -0.00195 0.35893 0.36297 0.78976 D14 2.57221 -0.00019 0.00330 0.40827 0.41808 2.99029 D15 0.00084 -0.00002 0.00252 -0.01625 -0.01811 -0.01727 D16 -3.13788 -0.00004 0.00289 -0.01664 -0.01536 3.12995 D17 3.12073 0.00020 0.00408 -0.08341 -0.08377 3.03696 D18 -0.01799 0.00018 0.00446 -0.08379 -0.08102 -0.09900 D19 -2.00294 0.00029 -0.01629 -0.78768 -0.77970 -2.78264 D20 2.15342 0.00034 -0.02019 -0.79305 -0.82224 1.33118 D21 0.03890 0.00015 -0.02254 -0.84302 -0.82682 -0.78793 D22 1.16146 0.00006 -0.01794 -0.71687 -0.71625 0.44521 D23 -0.96537 0.00011 -0.02183 -0.72224 -0.75878 -1.72416 D24 -3.07989 -0.00008 -0.02419 -0.77221 -0.76337 2.43992 D25 -0.00649 0.00001 -0.00052 0.00378 0.00396 -0.00253 D26 3.14024 -0.00001 -0.00002 0.00257 0.00403 -3.13892 D27 3.13224 0.00003 -0.00090 0.00415 0.00120 3.13343 D28 -0.00422 0.00001 -0.00039 0.00295 0.00127 -0.00295 D29 0.00488 0.00002 -0.00112 0.00882 0.00956 0.01445 D30 -3.13282 -0.00003 -0.00268 0.00331 0.00051 -3.13231 D31 3.14134 0.00003 -0.00162 0.01003 0.00950 -3.13235 D32 0.00364 -0.00002 -0.00318 0.00452 0.00044 0.00408 D33 0.00235 -0.00003 0.00075 -0.00887 -0.00926 -0.00691 D34 -3.13456 -0.00008 -0.00142 -0.01242 -0.01775 3.13088 D35 3.14005 0.00002 0.00231 -0.00337 -0.00019 3.13985 D36 0.00314 -0.00003 0.00014 -0.00692 -0.00868 -0.00554 D37 0.52245 0.00063 0.05558 0.96209 0.95962 1.48207 D38 2.64588 0.00052 0.05371 0.94753 0.97202 -2.66528 D39 -1.63270 0.00030 0.05501 0.97070 1.03161 -0.60109 D40 0.90828 0.00052 0.01943 -0.21736 -0.21221 0.69607 D41 -1.08501 -0.00032 0.02130 -0.14194 -0.11919 -1.20419 D42 -1.20375 0.00048 0.02564 -0.21305 -0.19395 -1.39770 D43 3.08615 -0.00036 0.02751 -0.13763 -0.10093 2.98522 D44 3.08177 0.00020 0.02279 -0.17808 -0.16685 2.91492 D45 1.08848 -0.00063 0.02466 -0.10266 -0.07383 1.01465 D46 -0.92631 -0.00090 -0.05127 -0.44508 -0.42397 -1.35028 D47 1.03553 -0.00116 -0.05678 -0.45395 -0.48314 0.55239 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 1.512713 0.001800 NO RMS Displacement 0.360824 0.001200 NO Predicted change in Energy=-3.390383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868039 0.175203 -1.922200 2 6 0 -2.476894 0.157565 -1.906454 3 6 0 -1.740678 1.340757 -1.721713 4 6 0 -2.406120 2.555862 -1.571840 5 6 0 -3.813901 2.589397 -1.609784 6 6 0 -4.537458 1.407811 -1.779410 7 1 0 -0.651408 1.308109 -1.701066 8 1 0 -1.842635 3.475953 -1.430973 9 1 0 -4.336570 3.537853 -1.501745 10 1 0 -5.625806 1.437297 -1.798094 11 6 0 -1.749836 -1.112084 -2.199651 12 1 0 -0.701028 -1.166675 -1.836721 13 1 0 -1.771563 -1.309614 -3.296891 14 6 0 -4.668319 -1.099262 -1.994612 15 1 0 -5.112965 -1.295418 -0.987048 16 1 0 -5.535152 -1.001139 -2.676337 17 8 0 -2.415871 -2.099365 -1.459365 18 16 0 -3.712366 -2.596255 -2.425725 19 8 0 -3.293777 -2.468269 -3.823700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391346 0.000000 3 C 2.434005 1.405734 0.000000 4 C 2.815581 2.422561 1.393468 0.000000 5 C 2.434927 2.790951 2.422784 1.408691 0.000000 6 C 1.409905 2.413540 2.798179 2.429754 1.395870 7 H 3.417469 2.167564 1.089955 2.156989 3.413414 8 H 3.903655 3.411754 2.157310 1.088084 2.168834 9 H 3.421070 3.879243 3.407972 2.166993 1.088312 10 H 2.167493 3.400750 3.887078 3.415956 2.155411 11 C 2.494168 1.492175 2.498987 3.778714 4.278933 12 H 3.440626 2.216343 2.716857 4.103021 4.883601 13 H 2.913704 2.140893 3.083279 4.280230 4.713784 14 C 1.506636 2.527791 3.820896 4.319283 3.805829 15 H 2.141746 3.147275 4.342980 4.743559 4.143327 16 H 2.175263 3.359800 4.560024 4.864464 4.122159 17 O 2.738004 2.301597 3.515559 4.656596 4.895059 18 S 2.821126 3.062607 4.459064 5.383280 5.250434 19 O 3.306572 3.352333 4.619431 5.576800 5.545443 6 7 8 9 10 6 C 0.000000 7 H 3.888118 0.000000 8 H 3.414775 2.488277 0.000000 9 H 2.157436 4.311833 2.495706 0.000000 10 H 1.088908 4.977021 4.313152 2.482396 0.000000 11 C 3.781178 2.704156 4.652909 5.366580 4.656580 12 H 4.620547 2.478995 4.798113 5.954994 5.570960 13 H 4.163811 3.264028 5.136960 5.770593 4.964585 14 C 2.519693 4.692246 5.406919 4.675020 2.718369 15 H 2.875151 5.214754 5.801561 4.922216 2.896296 16 H 2.757338 5.489512 5.935484 4.839289 2.593356 17 O 4.111428 3.844818 5.604782 5.955595 4.788152 18 S 4.138967 5.013846 6.430951 6.234633 4.508294 19 O 4.555201 5.074319 6.569987 6.523219 4.979446 11 12 13 14 15 11 C 0.000000 12 H 1.111169 0.000000 13 H 1.115090 1.816197 0.000000 14 C 2.925705 3.971004 3.182981 0.000000 15 H 3.579756 4.494853 4.062086 1.118648 0.000000 16 H 3.816826 4.909289 3.826859 1.107148 1.765938 17 O 1.402266 1.988215 2.101271 2.521947 2.853721 18 S 2.470911 3.385082 2.486180 1.827756 2.392414 19 O 2.619261 3.516331 1.984224 2.666290 3.568139 16 17 18 19 16 H 0.000000 17 O 3.523781 0.000000 18 S 2.435108 1.691641 0.000000 19 O 2.914219 2.548899 1.464899 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 -0.578214 -0.694206 0.078000 2 6 0 -0.647902 0.694711 0.034429 3 6 0 -1.885685 1.354057 -0.061714 4 6 0 -3.063098 0.612427 -0.135445 5 6 0 -3.003305 -0.794862 -0.116100 6 6 0 -1.771000 -1.441217 -0.006080 7 1 0 -1.923594 2.443128 -0.083820 8 1 0 -4.024517 1.116072 -0.212535 9 1 0 -3.920281 -1.377273 -0.182248 10 1 0 -1.730468 -2.529091 0.018555 11 6 0 0.608919 1.496978 -0.023486 12 1 0 0.523539 2.557994 0.295341 13 1 0 1.031693 1.454156 -1.054434 14 6 0 0.729113 -1.407671 0.305624 15 1 0 0.737377 -1.805911 1.350952 16 1 0 0.827488 -2.300250 -0.341989 17 8 0 1.458482 0.923448 0.933414 18 16 0 2.222847 -0.366016 0.149399 19 8 0 2.364049 -0.001432 -1.262362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3270194 0.7344387 0.6198336 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8224945998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998143 -0.058897 0.015385 0.002400 Ang= -6.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640765932160E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016826570 -0.005357764 0.002811647 2 6 0.014475739 0.015964871 -0.006917219 3 6 -0.002359968 0.002664486 -0.000102261 4 6 -0.005787801 -0.000176832 0.000079802 5 6 0.004639972 -0.002964699 -0.000261030 6 6 0.000310917 0.000269757 0.000898072 7 1 -0.000858228 -0.000167255 -0.000018529 8 1 -0.000544416 -0.000166990 0.000098075 9 1 0.000272659 -0.000214199 -0.000204002 10 1 0.000628996 0.000039112 -0.000105091 11 6 0.026047832 0.018229590 0.007269337 12 1 -0.000866440 0.003219953 -0.001191731 13 1 0.008410786 0.000498329 -0.004888462 14 6 -0.008480664 0.005656524 0.001258276 15 1 0.001767055 0.001300296 -0.002799031 16 1 0.002090753 0.001552571 -0.000919784 17 8 0.004514465 -0.030341298 0.003737925 18 16 -0.026516440 -0.006056437 0.008704724 19 8 -0.000918645 -0.003950015 -0.007450721 ------------------------------------------------------------------- Cartesian Forces: Max 0.030341298 RMS 0.008429895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036112705 RMS 0.006554671 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 19 DE= 1.37D-02 DEPred=-3.39D-03 R=-4.03D+00 Trust test=-4.03D+00 RLast= 2.78D+00 DXMaxT set to 3.00D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72896. Iteration 1 RMS(Cart)= 0.12303090 RMS(Int)= 0.12021211 Iteration 2 RMS(Cart)= 0.09283430 RMS(Int)= 0.05329773 Iteration 3 RMS(Cart)= 0.06697072 RMS(Int)= 0.00671255 Iteration 4 RMS(Cart)= 0.00460727 RMS(Int)= 0.00523614 Iteration 5 RMS(Cart)= 0.00001546 RMS(Int)= 0.00523612 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00523612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 0.02033 0.01865 0.00000 0.02133 2.65059 R2 2.66434 -0.00227 -0.00352 0.00000 -0.00272 2.66162 R3 2.84713 0.00041 -0.02662 0.00000 -0.03049 2.81664 R4 2.65645 -0.00059 0.00110 0.00000 0.00247 2.65892 R5 2.81980 0.01425 0.01622 0.00000 0.02043 2.84023 R6 2.63327 -0.00026 0.00071 0.00000 -0.00010 2.63317 R7 2.05972 -0.00085 -0.00017 0.00000 -0.00017 2.05955 R8 2.66204 -0.00558 -0.01151 0.00000 -0.01372 2.64832 R9 2.05618 -0.00041 0.00032 0.00000 0.00032 2.05650 R10 2.63781 -0.00277 -0.00262 0.00000 -0.00400 2.63381 R11 2.05661 -0.00034 0.00061 0.00000 0.00061 2.05722 R12 2.05774 -0.00063 -0.00043 0.00000 -0.00043 2.05731 R13 2.09980 -0.00137 0.00017 0.00000 0.00017 2.09997 R14 2.10722 0.00456 -0.00440 0.00000 -0.00440 2.10282 R15 2.64990 0.03611 0.03686 0.00000 0.04094 2.69084 R16 2.11394 -0.00345 -0.01157 0.00000 -0.01157 2.10237 R17 2.09221 -0.00093 -0.00355 0.00000 -0.00355 2.08866 R18 3.45396 0.00510 0.00391 0.00000 0.00065 3.45461 R19 3.19674 0.02354 -0.02974 0.00000 -0.03038 3.16636 R20 2.76826 0.00650 -0.00453 0.00000 -0.00453 2.76373 A1 2.07678 -0.00285 0.00599 0.00000 0.00569 2.08247 A2 2.11872 0.01007 0.00104 0.00000 0.01061 2.12932 A3 2.08541 -0.00743 -0.00541 0.00000 -0.01434 2.07107 A4 2.11118 -0.00356 -0.01958 0.00000 -0.02353 2.08765 A5 2.08948 -0.00206 0.05381 0.00000 0.07160 2.16108 A6 2.07923 0.00575 -0.03191 0.00000 -0.04531 2.03392 A7 2.09207 0.00029 0.01141 0.00000 0.01473 2.10680 A8 2.09517 -0.00034 -0.00407 0.00000 -0.00574 2.08944 A9 2.09593 0.00005 -0.00733 0.00000 -0.00899 2.08694 A10 2.08874 0.00216 0.00138 0.00000 0.00107 2.08981 A11 2.09901 -0.00069 -0.00174 0.00000 -0.00158 2.09743 A12 2.09542 -0.00147 0.00035 0.00000 0.00051 2.09594 A13 2.09571 0.00279 -0.00202 0.00000 -0.00291 2.09281 A14 2.09211 -0.00152 0.00195 0.00000 0.00239 2.09450 A15 2.09535 -0.00127 0.00008 0.00000 0.00053 2.09588 A16 2.10161 0.00112 0.00300 0.00000 0.00519 2.10680 A17 2.09034 -0.00052 -0.00121 0.00000 -0.00230 2.08804 A18 2.09123 -0.00061 -0.00179 0.00000 -0.00288 2.08834 A19 2.02364 0.00371 -0.05669 0.00000 -0.06361 1.96004 A20 1.91195 -0.00304 0.01497 0.00000 0.00938 1.92133 A21 1.83787 -0.00391 0.13422 0.00000 0.16101 1.99888 A22 1.90824 -0.00335 0.00289 0.00000 0.00510 1.91334 A23 1.81450 0.00814 -0.02100 0.00000 -0.03097 1.78352 A24 1.96654 -0.00102 -0.07938 0.00000 -0.08595 1.88059 A25 1.89249 -0.00586 0.02014 0.00000 0.01912 1.91161 A26 1.95034 0.00028 0.00622 0.00000 0.00417 1.95451 A27 2.01125 0.00602 -0.05057 0.00000 -0.04454 1.96671 A28 1.83272 0.00159 0.01433 0.00000 0.01503 1.84775 A29 1.85118 -0.00037 0.01512 0.00000 0.01457 1.86574 A30 1.91436 -0.00217 0.00018 0.00000 -0.00275 1.91162 A31 1.84341 0.01598 0.19006 0.00000 0.21414 2.05755 A32 1.59633 -0.00007 0.05828 0.00000 0.06980 1.66613 A33 1.87862 -0.00159 0.00412 0.00000 0.00773 1.88635 A34 1.87601 -0.00037 0.04217 0.00000 0.04028 1.91628 D1 0.02464 0.00180 -0.01773 0.00000 -0.01859 0.00605 D2 -3.02908 -0.00027 -0.06922 0.00000 -0.06998 -3.09907 D3 -3.04401 0.00549 -0.06268 0.00000 -0.06382 -3.10783 D4 0.18545 0.00342 -0.11417 0.00000 -0.11521 0.07025 D5 -0.01250 -0.00056 0.00518 0.00000 0.00581 -0.00670 D6 3.13289 0.00024 0.00180 0.00000 0.00187 3.13476 D7 3.05756 -0.00343 0.04929 0.00000 0.05055 3.10810 D8 -0.08024 -0.00264 0.04591 0.00000 0.04661 -0.03362 D9 1.84632 -0.00249 -0.26566 0.00000 -0.26522 1.58110 D10 -2.42513 -0.00391 -0.23172 0.00000 -0.23262 -2.65775 D11 -0.22461 -0.00163 -0.26641 0.00000 -0.26863 -0.49324 D12 -1.22197 0.00103 -0.31090 0.00000 -0.31098 -1.53295 D13 0.78976 -0.00039 -0.27696 0.00000 -0.27837 0.51139 D14 2.99029 0.00188 -0.31164 0.00000 -0.31438 2.67590 D15 -0.01727 -0.00181 0.01707 0.00000 0.01749 0.00022 D16 3.12995 -0.00106 0.01555 0.00000 0.01542 -3.13782 D17 3.03696 -0.00013 0.06910 0.00000 0.07098 3.10794 D18 -0.09900 0.00062 0.06758 0.00000 0.06891 -0.03010 D19 -2.78264 0.00187 0.56848 0.00000 0.56465 -2.21799 D20 1.33118 0.00609 0.59445 0.00000 0.59690 1.92808 D21 -0.78793 0.01122 0.59598 0.00000 0.59409 -0.19383 D22 0.44521 0.00030 0.51784 0.00000 0.51384 0.95904 D23 -1.72416 0.00451 0.54381 0.00000 0.54609 -1.17806 D24 2.43992 0.00965 0.54534 0.00000 0.54328 2.98321 D25 -0.00253 0.00053 -0.00365 0.00000 -0.00342 -0.00595 D26 -3.13892 0.00058 -0.00309 0.00000 -0.00325 3.14102 D27 3.13343 -0.00022 -0.00212 0.00000 -0.00134 3.13210 D28 -0.00295 -0.00017 -0.00157 0.00000 -0.00117 -0.00412 D29 0.01445 0.00082 -0.00878 0.00000 -0.00912 0.00532 D30 -3.13231 -0.00006 -0.00413 0.00000 -0.00430 -3.13661 D31 -3.13235 0.00077 -0.00933 0.00000 -0.00930 3.14154 D32 0.00408 -0.00011 -0.00469 0.00000 -0.00447 -0.00039 D33 -0.00691 -0.00073 0.00800 0.00000 0.00792 0.00100 D34 3.13088 -0.00153 0.01138 0.00000 0.01185 -3.14045 D35 3.13985 0.00015 0.00334 0.00000 0.00308 -3.14025 D36 -0.00554 -0.00065 0.00672 0.00000 0.00702 0.00148 D37 1.48207 -0.01446 -0.65113 0.00000 -0.64726 0.83480 D38 -2.66528 -0.00814 -0.66232 0.00000 -0.65923 2.95867 D39 -0.60109 -0.00772 -0.70467 0.00000 -0.70819 -1.30928 D40 0.69607 -0.00701 0.18726 0.00000 0.19006 0.88613 D41 -1.20419 -0.00638 0.11969 0.00000 0.11988 -1.08431 D42 -1.39770 -0.00300 0.18226 0.00000 0.18294 -1.21476 D43 2.98522 -0.00237 0.11469 0.00000 0.11277 3.09799 D44 2.91492 -0.00365 0.15751 0.00000 0.15921 3.07413 D45 1.01465 -0.00302 0.08994 0.00000 0.08904 1.10369 D46 -1.35028 0.01034 0.25185 0.00000 0.24125 -1.10903 D47 0.55239 0.00859 0.28772 0.00000 0.28383 0.83622 Item Value Threshold Converged? Maximum Force 0.036113 0.000450 NO RMS Force 0.006555 0.000300 NO Maximum Displacement 1.176394 0.001800 NO RMS Displacement 0.269277 0.001200 NO Predicted change in Energy=-1.403598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.876503 0.140575 -1.853615 2 6 0 -2.474225 0.117912 -1.875453 3 6 0 -1.758114 1.326987 -1.804139 4 6 0 -2.427015 2.545863 -1.711837 5 6 0 -3.828151 2.570492 -1.696867 6 6 0 -4.544989 1.377323 -1.767823 7 1 0 -0.668550 1.311564 -1.824540 8 1 0 -1.864384 3.475754 -1.656624 9 1 0 -4.355264 3.520624 -1.629569 10 1 0 -5.633349 1.401373 -1.756954 11 6 0 -1.659957 -1.137355 -2.017696 12 1 0 -0.899176 -1.239827 -1.214201 13 1 0 -1.159282 -1.157526 -3.011255 14 6 0 -4.687250 -1.109778 -1.883572 15 1 0 -4.882838 -1.451174 -0.842943 16 1 0 -5.680654 -0.947948 -2.340278 17 8 0 -2.404582 -2.343492 -1.882258 18 16 0 -3.836291 -2.481407 -2.741742 19 8 0 -3.619811 -2.082235 -4.131962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402632 0.000000 3 C 2.428496 1.407040 0.000000 4 C 2.811855 2.433915 1.393415 0.000000 5 C 2.435447 2.807162 2.417202 1.401432 0.000000 6 C 1.408466 2.426059 2.787566 2.419594 1.393752 7 H 3.415117 2.165147 1.089864 2.151371 3.403569 8 H 3.900108 3.419779 2.156444 1.088255 2.162752 9 H 3.421131 3.895794 3.404072 2.162192 1.088636 10 H 2.164593 3.411947 3.876237 3.404772 2.151556 11 C 2.563807 1.502984 2.475525 3.774655 4.307218 12 H 3.343478 2.182084 2.770259 4.112588 4.830155 13 H 3.226220 2.155427 2.826400 4.124406 4.769549 14 C 1.490500 2.530765 3.811033 4.301379 3.783821 15 H 2.137249 3.054427 4.290218 4.770990 4.244449 16 H 2.162564 3.410764 4.566081 4.815374 4.028048 17 O 2.887553 2.462398 3.727792 4.892375 5.119390 18 S 2.768605 3.059761 4.438669 5.321673 5.158829 19 O 3.193374 3.353334 4.528517 5.357150 5.255565 6 7 8 9 10 6 C 0.000000 7 H 3.877412 0.000000 8 H 3.406085 2.478293 0.000000 9 H 2.156119 4.302305 2.491431 0.000000 10 H 1.088681 4.966072 4.303280 2.478094 0.000000 11 C 3.835290 2.649038 4.631731 5.395562 4.722391 12 H 4.521938 2.633495 4.833639 5.897370 5.448204 13 H 4.408469 2.783077 4.878471 5.831676 5.304575 14 C 2.493853 4.692157 5.389543 4.649231 2.686450 15 H 2.994986 5.133856 5.835045 5.061214 3.087995 16 H 2.650344 5.522008 5.882214 4.714860 2.421119 17 O 4.294054 4.046797 5.848619 6.185213 4.946176 18 S 4.042346 5.026178 6.368175 6.126225 4.390354 19 O 4.291112 5.054899 6.332460 6.180201 4.672315 11 12 13 14 15 11 C 0.000000 12 H 1.111258 0.000000 13 H 1.112764 1.817645 0.000000 14 C 3.030388 3.848958 3.704121 0.000000 15 H 3.444631 4.006503 4.318875 1.112527 0.000000 16 H 4.038061 4.920954 4.575691 1.105270 1.769678 17 O 1.423929 1.982580 2.057164 2.594731 2.831636 18 S 2.658410 3.535753 2.998613 1.828101 2.400433 19 O 3.033800 4.077357 2.857494 2.672145 3.579263 16 17 18 19 16 H 0.000000 17 O 3.590262 0.000000 18 S 2.431943 1.675567 0.000000 19 O 2.956994 2.570254 1.462503 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 -0.551658 -0.652526 0.271211 2 6 0 -0.648153 0.739209 0.125825 3 6 0 -1.897314 1.324345 -0.151619 4 6 0 -3.038865 0.536196 -0.283111 5 6 0 -2.942724 -0.855091 -0.144938 6 6 0 -1.708961 -1.442633 0.129232 7 1 0 -1.973580 2.405246 -0.268415 8 1 0 -4.000720 0.998022 -0.497234 9 1 0 -3.830960 -1.475434 -0.251417 10 1 0 -1.638855 -2.523924 0.234685 11 6 0 0.527744 1.672012 0.203971 12 1 0 0.366954 2.492892 0.935542 13 1 0 0.741474 2.102370 -0.799699 14 6 0 0.735832 -1.324237 0.607013 15 1 0 0.833463 -1.409882 1.711934 16 1 0 0.776544 -2.358350 0.218973 17 8 0 1.726974 1.072511 0.683575 18 16 0 2.192756 -0.391809 0.015488 19 8 0 2.121300 -0.315718 -1.443285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1361106 0.7460850 0.6259796 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8515299231 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.015182 0.004968 -0.000485 Ang= -1.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.038019 -0.012736 -0.001218 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777207237556E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.002216336 -0.001017939 0.000105134 2 6 0.002474061 0.002597729 0.000406405 3 6 -0.000507143 0.000364932 -0.000067764 4 6 -0.000890510 -0.000053687 -0.000126130 5 6 0.000700497 -0.000601934 0.000059175 6 6 0.000053595 0.000220349 0.000214085 7 1 -0.000135625 0.000009673 0.000027741 8 1 -0.000076819 -0.000038504 0.000062666 9 1 0.000026993 -0.000007151 -0.000102512 10 1 0.000027916 0.000010973 -0.000056346 11 6 0.001942429 0.000795059 -0.000437116 12 1 -0.000110191 0.000502812 -0.000130023 13 1 0.000606701 -0.000225341 0.000193333 14 6 -0.000885011 -0.000939319 0.001007618 15 1 0.000103007 0.000566676 -0.000959066 16 1 0.000367406 0.000437211 -0.000745221 17 8 0.004502521 -0.003886258 0.002499434 18 16 -0.005645302 0.001288911 -0.000497858 19 8 -0.000338186 -0.000024192 -0.001453555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005645302 RMS 0.001382711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006151082 RMS 0.000911959 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 Update second derivatives using D2CorX and points 20 21 23 19 ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46635. Iteration 1 RMS(Cart)= 0.04509799 RMS(Int)= 0.00153357 Iteration 2 RMS(Cart)= 0.00183302 RMS(Int)= 0.00042914 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00042913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65059 0.00284 0.00199 0.00000 0.00222 2.65281 R2 2.66162 -0.00025 -0.00098 0.00000 -0.00092 2.66070 R3 2.81664 -0.00041 -0.00281 0.00000 -0.00312 2.81352 R4 2.65892 -0.00014 -0.00045 0.00000 -0.00033 2.65859 R5 2.84023 0.00254 0.00085 0.00000 0.00121 2.84144 R6 2.63317 -0.00008 0.00050 0.00000 0.00043 2.63361 R7 2.05955 -0.00014 -0.00003 0.00000 -0.00003 2.05952 R8 2.64832 -0.00091 -0.00097 0.00000 -0.00115 2.64717 R9 2.05650 -0.00007 0.00006 0.00000 0.00006 2.05656 R10 2.63381 -0.00059 0.00019 0.00000 0.00007 2.63388 R11 2.05722 -0.00003 0.00011 0.00000 0.00011 2.05733 R12 2.05731 -0.00003 -0.00007 0.00000 -0.00007 2.05723 R13 2.09997 -0.00022 0.00003 0.00000 0.00003 2.10000 R14 2.10282 0.00010 -0.00076 0.00000 -0.00076 2.10206 R15 2.69084 0.00362 0.00449 0.00000 0.00481 2.69564 R16 2.10237 -0.00109 -0.00201 0.00000 -0.00201 2.10037 R17 2.08866 0.00004 -0.00062 0.00000 -0.00062 2.08804 R18 3.45461 -0.00080 0.00220 0.00000 0.00190 3.45651 R19 3.16636 0.00615 -0.00486 0.00000 -0.00490 3.16146 R20 2.76373 0.00133 -0.00079 0.00000 -0.00079 2.76294 A1 2.08247 -0.00031 0.00118 0.00000 0.00115 2.08362 A2 2.12932 0.00147 -0.00428 0.00000 -0.00349 2.12584 A3 2.07107 -0.00115 0.00323 0.00000 0.00249 2.07356 A4 2.08765 -0.00066 -0.00156 0.00000 -0.00188 2.08577 A5 2.16108 -0.00047 0.00103 0.00000 0.00252 2.16360 A6 2.03392 0.00112 0.00072 0.00000 -0.00040 2.03351 A7 2.10680 0.00011 0.00043 0.00000 0.00071 2.10751 A8 2.08944 -0.00005 0.00007 0.00000 -0.00007 2.08937 A9 2.08694 -0.00007 -0.00050 0.00000 -0.00064 2.08630 A10 2.08981 0.00034 0.00039 0.00000 0.00036 2.09017 A11 2.09743 -0.00012 -0.00037 0.00000 -0.00036 2.09707 A12 2.09594 -0.00022 -0.00001 0.00000 0.00000 2.09594 A13 2.09281 0.00039 0.00006 0.00000 -0.00001 2.09280 A14 2.09450 -0.00021 0.00013 0.00000 0.00017 2.09467 A15 2.09588 -0.00017 -0.00019 0.00000 -0.00016 2.09572 A16 2.10680 0.00012 -0.00050 0.00000 -0.00032 2.10648 A17 2.08804 -0.00005 0.00030 0.00000 0.00021 2.08825 A18 2.08834 -0.00007 0.00020 0.00000 0.00011 2.08845 A19 1.96004 -0.00004 -0.00661 0.00000 -0.00720 1.95283 A20 1.92133 0.00022 0.00520 0.00000 0.00477 1.92610 A21 1.99888 -0.00052 0.01078 0.00000 0.01301 2.01189 A22 1.91334 -0.00026 -0.00053 0.00000 -0.00039 1.91295 A23 1.78352 0.00028 0.00101 0.00000 0.00029 1.78381 A24 1.88059 0.00033 -0.01070 0.00000 -0.01138 1.86921 A25 1.91161 -0.00020 0.00397 0.00000 0.00388 1.91548 A26 1.95451 -0.00023 0.00204 0.00000 0.00189 1.95640 A27 1.96671 -0.00003 -0.01158 0.00000 -0.01110 1.95561 A28 1.84775 0.00028 0.00216 0.00000 0.00222 1.84997 A29 1.86574 0.00036 0.00288 0.00000 0.00286 1.86860 A30 1.91162 -0.00014 0.00140 0.00000 0.00114 1.91275 A31 2.05755 -0.00113 0.02173 0.00000 0.02364 2.08119 A32 1.66613 0.00078 0.00473 0.00000 0.00576 1.67189 A33 1.88635 -0.00009 -0.00097 0.00000 -0.00078 1.88558 A34 1.91628 0.00016 0.00819 0.00000 0.00797 1.92426 D1 0.00605 -0.00011 -0.00267 0.00000 -0.00272 0.00333 D2 -3.09907 -0.00002 -0.01165 0.00000 -0.01176 -3.11083 D3 -3.10783 -0.00023 -0.01034 0.00000 -0.01038 -3.11820 D4 0.07025 -0.00014 -0.01931 0.00000 -0.01942 0.05083 D5 -0.00670 0.00005 0.00061 0.00000 0.00065 -0.00604 D6 3.13476 -0.00005 0.00028 0.00000 0.00030 3.13506 D7 3.10810 0.00022 0.00796 0.00000 0.00799 3.11609 D8 -0.03362 0.00011 0.00764 0.00000 0.00763 -0.02599 D9 1.58110 0.00018 -0.04627 0.00000 -0.04627 1.53482 D10 -2.65775 0.00026 -0.03976 0.00000 -0.03988 -2.69763 D11 -0.49324 -0.00012 -0.04516 0.00000 -0.04540 -0.53864 D12 -1.53295 0.00004 -0.05387 0.00000 -0.05387 -1.58682 D13 0.51139 0.00012 -0.04737 0.00000 -0.04748 0.46391 D14 2.67590 -0.00026 -0.05276 0.00000 -0.05300 2.62291 D15 0.00022 0.00009 0.00276 0.00000 0.00277 0.00300 D16 -3.13782 0.00005 0.00276 0.00000 0.00275 -3.13507 D17 3.10794 -0.00002 0.01110 0.00000 0.01122 3.11916 D18 -0.03010 -0.00007 0.01110 0.00000 0.01119 -0.01891 D19 -2.21799 -0.00034 0.10036 0.00000 0.10014 -2.11785 D20 1.92808 -0.00013 0.10193 0.00000 0.10224 2.03032 D21 -0.19383 -0.00036 0.10422 0.00000 0.10420 -0.08963 D22 0.95904 -0.00022 0.09166 0.00000 0.09138 1.05043 D23 -1.17806 -0.00001 0.09323 0.00000 0.09347 -1.08459 D24 2.98321 -0.00024 0.09552 0.00000 0.09544 3.07864 D25 -0.00595 -0.00002 -0.00074 0.00000 -0.00072 -0.00667 D26 3.14102 -0.00004 -0.00046 0.00000 -0.00047 3.14055 D27 3.13210 0.00002 -0.00074 0.00000 -0.00069 3.13141 D28 -0.00412 0.00000 -0.00046 0.00000 -0.00044 -0.00456 D29 0.00532 -0.00003 -0.00136 0.00000 -0.00138 0.00395 D30 -3.13661 0.00006 -0.00064 0.00000 -0.00065 -3.13727 D31 3.14154 -0.00001 -0.00164 0.00000 -0.00163 3.13991 D32 -0.00039 0.00008 -0.00091 0.00000 -0.00090 -0.00130 D33 0.00100 0.00002 0.00142 0.00000 0.00140 0.00241 D34 -3.14045 0.00012 0.00175 0.00000 0.00176 -3.13869 D35 -3.14025 -0.00007 0.00070 0.00000 0.00068 -3.13956 D36 0.00148 0.00003 0.00103 0.00000 0.00104 0.00252 D37 0.83480 -0.00083 -0.11470 0.00000 -0.11434 0.72046 D38 2.95867 -0.00096 -0.11629 0.00000 -0.11597 2.84271 D39 -1.30928 -0.00100 -0.12055 0.00000 -0.12068 -1.42996 D40 0.88613 0.00009 0.03117 0.00000 0.03137 0.91750 D41 -1.08431 -0.00037 0.02067 0.00000 0.02067 -1.06365 D42 -1.21476 0.00011 0.03128 0.00000 0.03132 -1.18344 D43 3.09799 -0.00034 0.02078 0.00000 0.02061 3.11860 D44 3.07413 -0.00035 0.02652 0.00000 0.02664 3.10077 D45 1.10369 -0.00080 0.01602 0.00000 0.01593 1.11962 D46 -1.10903 0.00023 0.04861 0.00000 0.04785 -1.06118 D47 0.83622 0.00050 0.05171 0.00000 0.05147 0.88769 Item Value Threshold Converged? Maximum Force 0.006151 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.160488 0.001800 NO RMS Displacement 0.045256 0.001200 NO Predicted change in Energy=-9.270403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.876485 0.136068 -1.842244 2 6 0 -2.473155 0.113310 -1.870957 3 6 0 -1.759326 1.324521 -1.819173 4 6 0 -2.429494 2.543639 -1.736264 5 6 0 -3.829915 2.566974 -1.712036 6 6 0 -4.545924 1.372377 -1.766102 7 1 0 -0.669925 1.311116 -1.847414 8 1 0 -1.867528 3.474722 -1.695771 9 1 0 -4.357793 3.517194 -1.651409 10 1 0 -5.634200 1.395382 -1.749752 11 6 0 -1.655606 -1.143058 -1.989447 12 1 0 -0.963502 -1.269643 -1.129274 13 1 0 -1.074936 -1.138841 -2.938210 14 6 0 -4.682103 -1.115788 -1.864792 15 1 0 -4.832841 -1.484141 -0.827030 16 1 0 -5.693047 -0.952003 -2.279603 17 8 0 -2.400260 -2.359356 -1.958890 18 16 0 -3.847487 -2.452788 -2.792947 19 8 0 -3.666859 -2.001959 -4.172014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403808 0.000000 3 C 2.428027 1.406864 0.000000 4 C 2.810945 2.434449 1.393645 0.000000 5 C 2.434836 2.808295 2.417128 1.400825 0.000000 6 C 1.407980 2.427471 2.787515 2.419095 1.393791 7 H 3.415083 2.164932 1.089849 2.151174 3.403093 8 H 3.899227 3.420024 2.156456 1.088284 2.162229 9 H 3.420539 3.896985 3.404114 2.161793 1.088692 10 H 2.164252 3.413298 3.876144 3.404234 2.151626 11 C 2.567126 1.503625 2.475620 3.775544 4.309166 12 H 3.312071 2.177546 2.799818 4.130216 4.824475 13 H 3.267295 2.159150 2.790840 4.103676 4.777707 14 C 1.488849 2.527879 3.807862 4.299089 3.783159 15 H 2.137838 3.034757 4.280120 4.777634 4.266219 16 H 2.162194 3.416078 4.568230 4.813056 4.022014 17 O 2.901722 2.475303 3.741827 4.908133 5.135521 18 S 2.758052 3.053475 4.424558 5.300147 5.134850 19 O 3.169059 3.345767 4.498890 5.303433 5.191650 6 7 8 9 10 6 C 0.000000 7 H 3.877336 0.000000 8 H 3.405673 2.477587 0.000000 9 H 2.156105 4.301810 2.491023 0.000000 10 H 1.088641 4.965950 4.302835 2.478098 0.000000 11 C 3.838130 2.648530 4.631960 5.397595 4.725499 12 H 4.496617 2.694853 4.862837 5.891320 5.413203 13 H 4.441601 2.712224 4.843225 5.840520 5.349917 14 C 2.493842 4.689108 5.387317 4.649218 2.688065 15 H 3.020575 5.117080 5.842783 5.091034 3.128138 16 H 2.642408 5.526323 5.879741 4.706512 2.407161 17 O 4.308930 4.059415 5.864257 6.201639 4.959855 18 S 4.021705 5.015765 6.345030 6.099525 4.369097 19 O 4.236427 5.036054 6.274027 6.106709 4.612994 11 12 13 14 15 11 C 0.000000 12 H 1.111273 0.000000 13 H 1.112360 1.817079 0.000000 14 C 3.029186 3.793765 3.763564 0.000000 15 H 3.400349 3.887048 4.324137 1.111465 0.000000 16 H 4.052360 4.877781 4.668578 1.104944 1.770055 17 O 1.426473 1.984946 2.050660 2.600409 2.822155 18 S 2.676816 3.533413 3.071579 1.829105 2.402921 19 O 3.089733 4.135540 2.997551 2.671946 3.580024 16 17 18 19 16 H 0.000000 17 O 3.595267 0.000000 18 S 2.433510 1.672975 0.000000 19 O 2.964636 2.574864 1.462087 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 -0.546028 -0.643576 0.304266 2 6 0 -0.645211 0.747027 0.139756 3 6 0 -1.892139 1.321131 -0.168204 4 6 0 -3.027909 0.525646 -0.307778 5 6 0 -2.928450 -0.862481 -0.148033 6 6 0 -1.696798 -1.440798 0.154023 7 1 0 -1.971790 2.399715 -0.302669 8 1 0 -3.987826 0.980131 -0.545190 9 1 0 -3.812221 -1.488288 -0.260124 10 1 0 -1.623602 -2.520261 0.274617 11 6 0 0.521771 1.690016 0.238802 12 1 0 0.369864 2.455519 1.029914 13 1 0 0.697242 2.192484 -0.737969 14 6 0 0.741347 -1.301786 0.659366 15 1 0 0.856243 -1.330368 1.764508 16 1 0 0.777299 -2.353420 0.322208 17 8 0 1.756241 1.092226 0.630665 18 16 0 2.183077 -0.394468 -0.006828 19 8 0 2.069517 -0.371612 -1.464319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1092402 0.7508395 0.6298676 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8291273592 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008196 0.002688 -0.000322 Ang= -0.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006969 -0.002286 0.000163 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777960752051E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.001122854 -0.000572473 -0.000056636 2 6 0.001599933 0.001724150 0.000367637 3 6 -0.000329387 0.000211234 -0.000040574 4 6 -0.000499272 -0.000110246 -0.000114056 5 6 0.000382090 -0.000433963 0.000092996 6 6 0.000067703 0.000266173 0.000193815 7 1 -0.000084430 0.000006582 0.000039111 8 1 -0.000044430 -0.000034879 0.000053836 9 1 0.000015307 0.000000369 -0.000105957 10 1 -0.000012682 0.000007260 -0.000064453 11 6 0.000762601 0.000175020 -0.000643047 12 1 -0.000008125 0.000316693 -0.000060040 13 1 0.000300309 -0.000049861 0.000202659 14 6 -0.000354550 -0.001378929 0.000791384 15 1 -0.000066764 0.000428925 -0.000697199 16 1 0.000230876 0.000303633 -0.000649973 17 8 0.004337337 -0.002270590 0.002717903 18 16 -0.004650137 0.001397082 -0.000949618 19 8 -0.000523523 0.000013819 -0.001077789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650137 RMS 0.001112945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005348442 RMS 0.000684053 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 20 21 19 23 24 ITU= 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00092 0.00639 0.01264 0.01472 0.01502 Eigenvalues --- 0.02148 0.02152 0.02155 0.02157 0.02165 Eigenvalues --- 0.02188 0.04014 0.04785 0.05949 0.07029 Eigenvalues --- 0.07480 0.09621 0.11323 0.11527 0.12463 Eigenvalues --- 0.12937 0.15999 0.16002 0.16009 0.16035 Eigenvalues --- 0.18352 0.20097 0.22000 0.22481 0.22817 Eigenvalues --- 0.24617 0.27547 0.30192 0.31714 0.33601 Eigenvalues --- 0.33716 0.33723 0.33740 0.33955 0.36193 Eigenvalues --- 0.37275 0.37377 0.38210 0.40719 0.43475 Eigenvalues --- 0.45884 0.46765 0.47240 0.49396 0.57938 Eigenvalues --- 0.83347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-8.45729056D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00024 -0.00024 Iteration 1 RMS(Cart)= 0.03414208 RMS(Int)= 0.00066271 Iteration 2 RMS(Cart)= 0.00080628 RMS(Int)= 0.00012864 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00012864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65281 0.00170 0.00000 0.00056 0.00044 2.65325 R2 2.66070 -0.00008 0.00000 0.00114 0.00111 2.66181 R3 2.81352 -0.00001 0.00000 0.00067 0.00067 2.81419 R4 2.65859 -0.00016 0.00000 -0.00017 -0.00020 2.65839 R5 2.84144 0.00147 0.00000 0.00181 0.00175 2.84319 R6 2.63361 -0.00014 0.00000 -0.00055 -0.00052 2.63309 R7 2.05952 -0.00009 0.00000 -0.00011 -0.00011 2.05940 R8 2.64717 -0.00054 0.00000 -0.00051 -0.00045 2.64673 R9 2.05656 -0.00005 0.00000 0.00000 0.00000 2.05656 R10 2.63388 -0.00043 0.00000 -0.00090 -0.00087 2.63302 R11 2.05733 -0.00001 0.00000 0.00014 0.00014 2.05747 R12 2.05723 0.00001 0.00000 0.00025 0.00025 2.05748 R13 2.10000 -0.00009 0.00000 -0.00048 -0.00048 2.09953 R14 2.10206 -0.00002 0.00000 0.00066 0.00066 2.10272 R15 2.69564 0.00186 0.00000 -0.00008 -0.00008 2.69556 R16 2.10037 -0.00078 0.00000 -0.00047 -0.00047 2.09990 R17 2.08804 0.00008 0.00000 0.00178 0.00178 2.08982 R18 3.45651 -0.00101 0.00000 -0.00739 -0.00736 3.44915 R19 3.16146 0.00535 0.00000 0.01911 0.01917 3.18064 R20 2.76294 0.00096 0.00000 0.00058 0.00058 2.76352 A1 2.08362 -0.00024 0.00000 -0.00155 -0.00149 2.08213 A2 2.12584 0.00097 0.00000 0.00846 0.00808 2.13392 A3 2.07356 -0.00073 0.00000 -0.00696 -0.00663 2.06692 A4 2.08577 -0.00034 0.00000 0.00041 0.00049 2.08625 A5 2.16360 -0.00027 0.00000 -0.00087 -0.00132 2.16229 A6 2.03351 0.00061 0.00000 0.00037 0.00074 2.03425 A7 2.10751 0.00006 0.00000 0.00037 0.00027 2.10778 A8 2.08937 -0.00002 0.00000 -0.00050 -0.00045 2.08892 A9 2.08630 -0.00004 0.00000 0.00013 0.00018 2.08649 A10 2.09017 0.00022 0.00000 -0.00019 -0.00018 2.08999 A11 2.09707 -0.00009 0.00000 0.00029 0.00029 2.09735 A12 2.09594 -0.00013 0.00000 -0.00010 -0.00011 2.09583 A13 2.09280 0.00024 0.00000 0.00003 0.00005 2.09285 A14 2.09467 -0.00013 0.00000 -0.00025 -0.00026 2.09441 A15 2.09572 -0.00011 0.00000 0.00021 0.00020 2.09592 A16 2.10648 0.00007 0.00000 0.00092 0.00083 2.10731 A17 2.08825 -0.00003 0.00000 -0.00055 -0.00051 2.08774 A18 2.08845 -0.00004 0.00000 -0.00037 -0.00033 2.08813 A19 1.95283 -0.00010 0.00000 -0.00103 -0.00088 1.95195 A20 1.92610 0.00004 0.00000 -0.00313 -0.00304 1.92306 A21 2.01189 -0.00013 0.00000 0.00113 0.00061 2.01250 A22 1.91295 -0.00014 0.00000 -0.00138 -0.00142 1.91154 A23 1.78381 0.00003 0.00000 -0.00027 -0.00012 1.78370 A24 1.86921 0.00031 0.00000 0.00503 0.00521 1.87442 A25 1.91548 -0.00009 0.00000 -0.00096 -0.00091 1.91457 A26 1.95640 -0.00012 0.00000 -0.00653 -0.00640 1.95000 A27 1.95561 -0.00010 0.00000 0.01258 0.01217 1.96778 A28 1.84997 0.00018 0.00000 -0.00059 -0.00064 1.84933 A29 1.86860 0.00038 0.00000 0.00345 0.00347 1.87207 A30 1.91275 -0.00022 0.00000 -0.00822 -0.00801 1.90474 A31 2.08119 -0.00116 0.00001 -0.00960 -0.00990 2.07129 A32 1.67189 0.00046 0.00000 0.01210 0.01169 1.68358 A33 1.88558 -0.00009 0.00000 -0.00039 -0.00042 1.88515 A34 1.92426 0.00036 0.00000 -0.00332 -0.00322 1.92104 D1 0.00333 -0.00011 0.00000 0.00596 0.00598 0.00930 D2 -3.11083 -0.00005 0.00000 0.00972 0.00976 -3.10107 D3 -3.11820 -0.00022 0.00000 0.00858 0.00856 -3.10964 D4 0.05083 -0.00016 0.00000 0.01233 0.01234 0.06317 D5 -0.00604 0.00006 0.00000 -0.00226 -0.00228 -0.00833 D6 3.13506 -0.00005 0.00000 -0.00445 -0.00447 3.13059 D7 3.11609 0.00019 0.00000 -0.00462 -0.00460 3.11149 D8 -0.02599 0.00008 0.00000 -0.00681 -0.00679 -0.03278 D9 1.53482 0.00013 -0.00001 0.05090 0.05090 1.58572 D10 -2.69763 0.00023 -0.00001 0.04552 0.04561 -2.65202 D11 -0.53864 -0.00022 -0.00001 0.03927 0.03936 -0.49927 D12 -1.58682 0.00002 -0.00001 0.05344 0.05341 -1.53341 D13 0.46391 0.00011 -0.00001 0.04806 0.04812 0.51203 D14 2.62291 -0.00034 -0.00001 0.04180 0.04187 2.66478 D15 0.00300 0.00008 0.00000 -0.00537 -0.00537 -0.00237 D16 -3.13507 0.00003 0.00000 -0.00634 -0.00633 -3.14140 D17 3.11916 0.00001 0.00000 -0.00887 -0.00891 3.11025 D18 -0.01891 -0.00004 0.00000 -0.00984 -0.00987 -0.02878 D19 -2.11785 -0.00030 0.00002 -0.06034 -0.06029 -2.17814 D20 2.03032 -0.00008 0.00002 -0.05564 -0.05571 1.97460 D21 -0.08963 -0.00043 0.00002 -0.06066 -0.06066 -0.15030 D22 1.05043 -0.00023 0.00002 -0.05669 -0.05661 0.99382 D23 -1.08459 -0.00001 0.00002 -0.05198 -0.05203 -1.13663 D24 3.07864 -0.00035 0.00002 -0.05701 -0.05698 3.02166 D25 -0.00667 -0.00001 0.00000 0.00096 0.00094 -0.00572 D26 3.14055 -0.00004 0.00000 0.00027 0.00027 3.14082 D27 3.13141 0.00004 0.00000 0.00192 0.00191 3.13332 D28 -0.00456 0.00001 0.00000 0.00124 0.00123 -0.00333 D29 0.00395 -0.00003 0.00000 0.00281 0.00281 0.00676 D30 -3.13727 0.00006 0.00000 0.00426 0.00427 -3.13299 D31 3.13991 -0.00001 0.00000 0.00350 0.00349 -3.13978 D32 -0.00130 0.00008 0.00000 0.00495 0.00495 0.00365 D33 0.00241 0.00001 0.00000 -0.00215 -0.00214 0.00027 D34 -3.13869 0.00012 0.00000 0.00004 0.00005 -3.13865 D35 -3.13956 -0.00008 0.00000 -0.00361 -0.00360 3.14002 D36 0.00252 0.00003 0.00000 -0.00142 -0.00142 0.00110 D37 0.72046 -0.00039 -0.00003 0.04183 0.04170 0.76216 D38 2.84271 -0.00057 -0.00003 0.04099 0.04086 2.88357 D39 -1.42996 -0.00059 -0.00003 0.04127 0.04123 -1.38873 D40 0.91750 0.00019 0.00001 -0.04415 -0.04414 0.87336 D41 -1.06365 -0.00035 0.00000 -0.04529 -0.04524 -1.10889 D42 -1.18344 0.00012 0.00001 -0.05266 -0.05264 -1.23608 D43 3.11860 -0.00043 0.00000 -0.05380 -0.05374 3.06486 D44 3.10077 -0.00019 0.00001 -0.04969 -0.04972 3.05105 D45 1.11962 -0.00074 0.00000 -0.05083 -0.05082 1.06880 D46 -1.06118 -0.00003 0.00001 0.00625 0.00652 -1.05466 D47 0.88769 0.00017 0.00001 0.01027 0.01034 0.89803 Item Value Threshold Converged? Maximum Force 0.005348 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.159757 0.001800 NO RMS Displacement 0.034081 0.001200 NO Predicted change in Energy=-1.177075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872717 0.137847 -1.848583 2 6 0 -2.469060 0.117805 -1.874499 3 6 0 -1.756877 1.329036 -1.806071 4 6 0 -2.428358 2.546597 -1.715838 5 6 0 -3.828683 2.568424 -1.699732 6 6 0 -4.542992 1.373944 -1.765743 7 1 0 -0.667348 1.316386 -1.826172 8 1 0 -1.867637 3.477794 -1.662707 9 1 0 -4.357667 3.518006 -1.637432 10 1 0 -5.631491 1.396210 -1.755689 11 6 0 -1.650346 -1.137004 -2.011721 12 1 0 -0.917398 -1.244873 -1.183760 13 1 0 -1.113527 -1.140484 -2.986371 14 6 0 -4.686250 -1.109176 -1.877299 15 1 0 -4.885144 -1.450604 -0.838706 16 1 0 -5.677794 -0.940607 -2.337093 17 8 0 -2.384730 -2.356782 -1.924964 18 16 0 -3.848718 -2.478294 -2.746468 19 8 0 -3.673648 -2.086499 -4.144481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404040 0.000000 3 C 2.428481 1.406758 0.000000 4 C 2.811738 2.434308 1.393371 0.000000 5 C 2.435528 2.807961 2.416561 1.400588 0.000000 6 C 1.408569 2.427119 2.786769 2.418529 1.393333 7 H 3.415238 2.164509 1.089788 2.150988 3.402591 8 H 3.900018 3.419955 2.156382 1.088283 2.161950 9 H 3.421291 3.896716 3.403547 2.161485 1.088766 10 H 2.164576 3.413122 3.875523 3.403680 2.151123 11 C 2.567255 1.504550 2.476893 3.776476 4.309604 12 H 3.329838 2.177538 2.777950 4.115987 4.825250 13 H 3.246817 2.158013 2.811679 4.115531 4.773207 14 C 1.489204 2.534052 3.811978 4.299863 3.780436 15 H 2.137297 3.061084 4.295142 4.773130 4.243826 16 H 2.158704 3.410308 4.561452 4.806805 4.017304 17 O 2.905705 2.476538 3.740801 4.908030 5.137449 18 S 2.766039 3.066516 4.444762 5.322513 5.154165 19 O 3.202888 3.385677 4.561584 5.377232 5.260146 6 7 8 9 10 6 C 0.000000 7 H 3.876543 0.000000 8 H 3.405045 2.477720 0.000000 9 H 2.155878 4.301303 2.490483 0.000000 10 H 1.088773 4.965285 4.302120 2.477625 0.000000 11 C 3.838329 2.649498 4.633076 5.398037 4.725701 12 H 4.510193 2.652408 4.841067 5.892901 5.433700 13 H 4.424196 2.753425 4.863050 5.834861 5.325541 14 C 2.489750 4.694416 5.388036 4.645031 2.680529 15 H 2.992413 5.140148 5.837246 5.059968 3.082571 16 H 2.640333 5.519024 5.873190 4.702285 2.408503 17 O 4.312977 4.056024 5.863314 6.203893 4.965387 18 S 4.035291 5.036632 6.369789 6.119200 4.378551 19 O 4.288219 5.098238 6.354702 6.177673 4.654969 11 12 13 14 15 11 C 0.000000 12 H 1.111021 0.000000 13 H 1.112712 1.816252 0.000000 14 C 3.039006 3.834535 3.741038 0.000000 15 H 3.455174 3.988032 4.351291 1.111219 0.000000 16 H 4.045340 4.907558 4.614547 1.105887 1.770185 17 O 1.426431 1.984638 2.054732 2.618356 2.872836 18 S 2.678013 3.543448 3.054269 1.825212 2.402058 19 O 3.089330 4.131721 2.964858 2.668452 3.577742 16 17 18 19 16 H 0.000000 17 O 3.608279 0.000000 18 S 2.424374 1.683121 0.000000 19 O 2.931949 2.580818 1.462394 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 -0.550623 -0.645397 0.282517 2 6 0 -0.654962 0.745848 0.124795 3 6 0 -1.907286 1.319322 -0.161173 4 6 0 -3.042885 0.522615 -0.292156 5 6 0 -2.938203 -0.866246 -0.144667 6 6 0 -1.702445 -1.443548 0.139941 7 1 0 -1.991086 2.398889 -0.284262 8 1 0 -4.007023 0.976614 -0.512794 9 1 0 -3.821417 -1.493435 -0.254114 10 1 0 -1.625595 -2.523915 0.250965 11 6 0 0.514359 1.689242 0.204599 12 1 0 0.350149 2.488079 0.959094 13 1 0 0.704062 2.150519 -0.790069 14 6 0 0.736037 -1.312347 0.625170 15 1 0 0.832669 -1.395049 1.729086 16 1 0 0.776401 -2.347464 0.238015 17 8 0 1.739410 1.106049 0.644874 18 16 0 2.191283 -0.390712 0.021645 19 8 0 2.135259 -0.363521 -1.439422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1217867 0.7449126 0.6233196 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4533095714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000758 0.002493 -0.001288 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779502329889E-01 A.U. after 15 cycles NFock= 14 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 -0.000692108 -0.000051331 -0.000024031 2 6 0.000790088 0.000592685 0.000329795 3 6 -0.000197640 0.000009459 -0.000047226 4 6 -0.000323011 0.000055605 -0.000047619 5 6 0.000263008 -0.000104999 -0.000013956 6 6 -0.000016111 -0.000050801 0.000076846 7 1 -0.000024971 0.000022832 -0.000055245 8 1 -0.000009264 -0.000017744 0.000023185 9 1 -0.000000310 -0.000014136 0.000003889 10 1 0.000015393 0.000024966 0.000049287 11 6 0.000538122 0.000159521 -0.000741856 12 1 0.000049661 0.000125991 0.000021684 13 1 0.000163178 -0.000193447 0.000270194 14 6 -0.000219939 -0.000911214 0.000717475 15 1 0.000136151 0.000298523 -0.000540001 16 1 -0.000025156 0.000314100 -0.000493496 17 8 0.000964228 -0.000826903 0.001042799 18 16 -0.001137185 0.000346228 0.000102378 19 8 -0.000274134 0.000220665 -0.000674101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137185 RMS 0.000411989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569790 RMS 0.000268138 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 20 23 24 25 DE= -1.54D-04 DEPred=-1.18D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 5.0454D-01 7.0079D-01 Trust test= 1.31D+00 RLast= 2.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00073 0.00561 0.01284 0.01461 0.01549 Eigenvalues --- 0.02151 0.02152 0.02155 0.02157 0.02177 Eigenvalues --- 0.02188 0.03962 0.04763 0.05894 0.06974 Eigenvalues --- 0.07428 0.09519 0.11192 0.11624 0.12579 Eigenvalues --- 0.12802 0.15999 0.16002 0.16010 0.16034 Eigenvalues --- 0.18057 0.20095 0.22000 0.22384 0.22821 Eigenvalues --- 0.24526 0.27454 0.29383 0.30445 0.32425 Eigenvalues --- 0.33679 0.33719 0.33724 0.33745 0.35701 Eigenvalues --- 0.37191 0.37315 0.38089 0.40506 0.43243 Eigenvalues --- 0.44952 0.46276 0.46768 0.48819 0.57794 Eigenvalues --- 0.82381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.53536312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47660 -0.56726 0.09066 Iteration 1 RMS(Cart)= 0.02586384 RMS(Int)= 0.00043753 Iteration 2 RMS(Cart)= 0.00051405 RMS(Int)= 0.00014910 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65325 0.00086 0.00001 0.00093 0.00080 2.65405 R2 2.66181 -0.00010 0.00061 -0.00015 0.00043 2.66224 R3 2.81419 -0.00005 0.00060 -0.00014 0.00047 2.81465 R4 2.65839 -0.00008 -0.00007 -0.00006 -0.00017 2.65822 R5 2.84319 0.00070 0.00072 0.00147 0.00212 2.84531 R6 2.63309 0.00005 -0.00029 -0.00002 -0.00027 2.63282 R7 2.05940 -0.00002 -0.00005 -0.00003 -0.00009 2.05932 R8 2.64673 -0.00030 -0.00011 -0.00052 -0.00055 2.64617 R9 2.05656 -0.00002 -0.00001 -0.00005 -0.00006 2.05650 R10 2.63302 -0.00012 -0.00042 -0.00027 -0.00065 2.63237 R11 2.05747 -0.00001 0.00006 -0.00006 0.00000 2.05747 R12 2.05748 -0.00001 0.00013 -0.00008 0.00005 2.05753 R13 2.09953 0.00004 -0.00023 0.00022 -0.00001 2.09951 R14 2.10272 -0.00016 0.00039 -0.00060 -0.00022 2.10251 R15 2.69556 0.00084 -0.00047 0.00222 0.00173 2.69730 R16 2.09990 -0.00062 -0.00004 -0.00216 -0.00220 2.09770 R17 2.08982 0.00028 0.00091 0.00150 0.00241 2.09223 R18 3.44915 -0.00043 -0.00368 -0.00074 -0.00437 3.44478 R19 3.18064 0.00157 0.00958 -0.00134 0.00831 3.18895 R20 2.76352 0.00067 0.00035 0.00171 0.00205 2.76558 A1 2.08213 -0.00003 -0.00082 0.00005 -0.00070 2.08142 A2 2.13392 0.00033 0.00417 0.00192 0.00564 2.13956 A3 2.06692 -0.00030 -0.00339 -0.00196 -0.00497 2.06196 A4 2.08625 -0.00025 0.00040 -0.00063 -0.00013 2.08612 A5 2.16229 -0.00009 -0.00086 -0.00006 -0.00144 2.16084 A6 2.03425 0.00035 0.00039 0.00068 0.00150 2.03575 A7 2.10778 0.00006 0.00007 0.00039 0.00035 2.10814 A8 2.08892 -0.00001 -0.00021 -0.00014 -0.00030 2.08862 A9 2.08649 -0.00005 0.00014 -0.00025 -0.00006 2.08643 A10 2.08999 0.00010 -0.00012 0.00004 -0.00006 2.08993 A11 2.09735 -0.00005 0.00017 0.00002 0.00018 2.09753 A12 2.09583 -0.00005 -0.00005 -0.00006 -0.00012 2.09571 A13 2.09285 0.00009 0.00003 0.00001 0.00005 2.09290 A14 2.09441 -0.00004 -0.00014 -0.00001 -0.00016 2.09426 A15 2.09592 -0.00005 0.00011 0.00000 0.00010 2.09602 A16 2.10731 0.00002 0.00043 0.00018 0.00051 2.10783 A17 2.08774 0.00002 -0.00026 0.00012 -0.00009 2.08765 A18 2.08813 -0.00004 -0.00017 -0.00030 -0.00042 2.08771 A19 1.95195 -0.00007 0.00023 -0.00121 -0.00080 1.95115 A20 1.92306 0.00029 -0.00188 0.00404 0.00226 1.92532 A21 2.01250 -0.00021 -0.00089 -0.00306 -0.00456 2.00794 A22 1.91154 -0.00015 -0.00064 -0.00143 -0.00211 1.90943 A23 1.78370 0.00010 -0.00008 -0.00019 -0.00012 1.78358 A24 1.87442 0.00002 0.00351 0.00157 0.00531 1.87973 A25 1.91457 -0.00005 -0.00079 -0.00017 -0.00089 1.91368 A26 1.95000 -0.00019 -0.00322 -0.00381 -0.00690 1.94310 A27 1.96778 -0.00007 0.00681 0.00103 0.00737 1.97515 A28 1.84933 0.00018 -0.00050 0.00275 0.00220 1.85153 A29 1.87207 0.00014 0.00139 0.00237 0.00379 1.87586 A30 1.90474 0.00002 -0.00392 -0.00180 -0.00549 1.89925 A31 2.07129 -0.00037 -0.00686 -0.00300 -0.01020 2.06109 A32 1.68358 0.00025 0.00505 0.00131 0.00591 1.68949 A33 1.88515 -0.00021 -0.00013 -0.00333 -0.00350 1.88166 A34 1.92104 0.00021 -0.00226 -0.00007 -0.00219 1.91885 D1 0.00930 -0.00009 0.00309 -0.00631 -0.00320 0.00611 D2 -3.10107 -0.00005 0.00572 -0.00593 -0.00017 -3.10124 D3 -3.10964 -0.00014 0.00502 -0.00673 -0.00173 -3.11136 D4 0.06317 -0.00009 0.00764 -0.00635 0.00130 0.06447 D5 -0.00833 0.00005 -0.00115 0.00391 0.00275 -0.00558 D6 3.13059 0.00004 -0.00216 0.00428 0.00211 3.13270 D7 3.11149 0.00010 -0.00292 0.00438 0.00147 3.11296 D8 -0.03278 0.00009 -0.00393 0.00474 0.00084 -0.03194 D9 1.58572 0.00008 0.02845 0.01724 0.04569 1.63141 D10 -2.65202 0.00015 0.02535 0.01821 0.04368 -2.60834 D11 -0.49927 -0.00001 0.02288 0.01369 0.03669 -0.46259 D12 -1.53341 0.00004 0.03034 0.01679 0.04710 -1.48631 D13 0.51203 0.00011 0.02724 0.01776 0.04508 0.55712 D14 2.66478 -0.00005 0.02476 0.01325 0.03809 2.70287 D15 -0.00237 0.00007 -0.00281 0.00425 0.00144 -0.00093 D16 -3.14140 0.00006 -0.00327 0.00414 0.00088 -3.14052 D17 3.11025 0.00002 -0.00526 0.00389 -0.00142 3.10883 D18 -0.02878 0.00002 -0.00572 0.00378 -0.00198 -0.03076 D19 -2.17814 -0.00007 -0.03781 -0.00462 -0.04240 -2.22054 D20 1.97460 -0.00003 -0.03582 -0.00480 -0.04074 1.93386 D21 -0.15030 -0.00014 -0.03836 -0.00783 -0.04621 -0.19651 D22 0.99382 -0.00001 -0.03526 -0.00423 -0.03943 0.95439 D23 -1.13663 0.00002 -0.03327 -0.00441 -0.03777 -1.17440 D24 3.02166 -0.00009 -0.03581 -0.00744 -0.04324 2.97842 D25 -0.00572 0.00000 0.00052 0.00033 0.00083 -0.00489 D26 3.14082 -0.00003 0.00017 -0.00129 -0.00112 3.13970 D27 3.13332 0.00000 0.00097 0.00044 0.00139 3.13470 D28 -0.00333 -0.00002 0.00063 -0.00118 -0.00057 -0.00389 D29 0.00676 -0.00004 0.00147 -0.00278 -0.00131 0.00545 D30 -3.13299 -0.00002 0.00210 -0.00266 -0.00056 -3.13355 D31 -3.13978 -0.00001 0.00181 -0.00116 0.00064 -3.13914 D32 0.00365 0.00001 0.00244 -0.00104 0.00139 0.00505 D33 0.00027 0.00002 -0.00115 0.00065 -0.00048 -0.00021 D34 -3.13865 0.00003 -0.00014 0.00029 0.00016 -3.13849 D35 3.14002 -0.00001 -0.00178 0.00053 -0.00124 3.13878 D36 0.00110 0.00001 -0.00077 0.00017 -0.00060 0.00050 D37 0.76216 -0.00005 0.03024 0.01308 0.04318 0.80534 D38 2.88357 -0.00019 0.02999 0.00979 0.03964 2.92321 D39 -1.38873 -0.00031 0.03059 0.00871 0.03929 -1.34944 D40 0.87336 0.00013 -0.02388 -0.00689 -0.03078 0.84259 D41 -1.10889 -0.00014 -0.02344 -0.00647 -0.02985 -1.13873 D42 -1.23608 0.00015 -0.02793 -0.00891 -0.03682 -1.27290 D43 3.06486 -0.00012 -0.02748 -0.00848 -0.03589 3.02897 D44 3.05105 -0.00014 -0.02611 -0.01246 -0.03862 3.01243 D45 1.06880 -0.00041 -0.02567 -0.01203 -0.03769 1.03112 D46 -1.05466 -0.00019 -0.00123 -0.00652 -0.00746 -1.06212 D47 0.89803 -0.00025 0.00026 -0.00962 -0.00930 0.88873 Item Value Threshold Converged? Maximum Force 0.001570 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.101446 0.001800 NO RMS Displacement 0.025822 0.001200 NO Predicted change in Energy=-3.368147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870515 0.139024 -1.852728 2 6 0 -2.466409 0.120656 -1.878384 3 6 0 -1.755782 1.332304 -1.803305 4 6 0 -2.428260 2.548529 -1.705043 5 6 0 -3.828284 2.568757 -1.686424 6 6 0 -4.541341 1.374342 -1.759529 7 1 0 -0.666297 1.320842 -1.824029 8 1 0 -1.868540 3.479922 -1.645766 9 1 0 -4.358015 3.517450 -1.617320 10 1 0 -5.629859 1.395912 -1.747593 11 6 0 -1.647554 -1.134225 -2.026038 12 1 0 -0.885822 -1.226598 -1.222556 13 1 0 -1.142969 -1.151724 -3.017483 14 6 0 -4.689873 -1.104245 -1.890168 15 1 0 -4.929575 -1.424557 -0.854715 16 1 0 -5.662210 -0.930868 -2.390476 17 8 0 -2.378764 -2.352445 -1.889675 18 16 0 -3.845479 -2.495166 -2.711931 19 8 0 -3.664837 -2.140182 -4.120166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404461 0.000000 3 C 2.428674 1.406669 0.000000 4 C 2.812050 2.434352 1.393228 0.000000 5 C 2.435784 2.807980 2.416142 1.400294 0.000000 6 C 1.408796 2.427179 2.786219 2.418014 1.392989 7 H 3.415338 2.164209 1.089743 2.150788 3.402116 8 H 3.900300 3.419974 2.156338 1.088252 2.161590 9 H 3.421525 3.896734 3.403097 2.161124 1.088764 10 H 2.164742 3.413327 3.874999 3.403024 2.150576 11 C 2.567636 1.505673 2.478929 3.778256 4.310801 12 H 3.342220 2.177949 2.764431 4.106519 4.824726 13 H 3.234531 2.160553 2.831990 4.131143 4.777511 14 C 1.489451 2.538566 3.814866 4.300223 3.778199 15 H 2.135982 3.082656 4.309648 4.771273 4.225061 16 H 2.154997 3.403100 4.552680 4.799422 4.013272 17 O 2.904153 2.474680 3.738040 4.904700 5.134262 18 S 2.770886 3.072322 4.454432 5.334903 5.166747 19 O 3.221546 3.401941 4.590261 5.417190 5.303199 6 7 8 9 10 6 C 0.000000 7 H 3.875950 0.000000 8 H 3.404448 2.477658 0.000000 9 H 2.155630 4.300767 2.489920 0.000000 10 H 1.088797 4.964718 4.301277 2.476990 0.000000 11 C 3.839003 2.651609 4.635061 5.399234 4.726296 12 H 4.518413 2.626673 4.826611 5.892195 5.446018 13 H 4.417283 2.786599 4.884691 5.839363 5.313685 14 C 2.486468 4.698360 5.388342 4.641620 2.674824 15 H 2.967028 5.162589 5.835204 5.033058 3.040176 16 H 2.639780 5.509102 5.865287 4.699599 2.414177 17 O 4.310757 4.053380 5.859720 6.200587 4.963868 18 S 4.045292 5.045541 6.383312 6.132896 4.387988 19 O 4.323511 5.122711 6.398039 6.225233 4.689815 11 12 13 14 15 11 C 0.000000 12 H 1.111014 0.000000 13 H 1.112598 1.814799 0.000000 14 C 3.045499 3.864128 3.722045 0.000000 15 H 3.496849 4.065272 4.369254 1.110054 0.000000 16 H 4.036289 4.925990 4.567872 1.107162 1.771735 17 O 1.427348 1.985310 2.059337 2.626639 2.904954 18 S 2.674600 3.547827 3.033440 1.822898 2.402232 19 O 3.076808 4.117487 2.924512 2.663974 3.574193 16 17 18 19 16 H 0.000000 17 O 3.612852 0.000000 18 S 2.418858 1.687521 0.000000 19 O 2.905816 2.583433 1.463480 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 -0.553708 -0.647883 0.265255 2 6 0 -0.658730 0.744500 0.114412 3 6 0 -1.913142 1.319564 -0.158477 4 6 0 -3.050539 0.524433 -0.281684 5 6 0 -2.946007 -0.864590 -0.138466 6 6 0 -1.708502 -1.443844 0.132584 7 1 0 -1.997133 2.399587 -0.276955 8 1 0 -4.016414 0.979939 -0.491188 9 1 0 -3.830931 -1.490467 -0.241397 10 1 0 -1.632268 -2.524632 0.240127 11 6 0 0.514407 1.685670 0.185127 12 1 0 0.341592 2.506159 0.914020 13 1 0 0.722120 2.120006 -0.817909 14 6 0 0.732249 -1.324659 0.591985 15 1 0 0.816229 -1.455831 1.691058 16 1 0 0.773589 -2.342196 0.157569 17 8 0 1.726490 1.105404 0.666237 18 16 0 2.195769 -0.389204 0.038819 19 8 0 2.172855 -0.345959 -1.423842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1324617 0.7415996 0.6199126 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2954494204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002372 0.001494 -0.000330 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779920440090E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.000069933 0.000224545 0.000178625 2 6 0.000459712 -0.000104646 -0.000128375 3 6 -0.000070866 -0.000272051 -0.000011516 4 6 -0.000141736 0.000165390 0.000089677 5 6 0.000170939 0.000181517 -0.000068748 6 6 -0.000092359 -0.000209833 0.000011371 7 1 0.000019233 0.000016674 -0.000060975 8 1 0.000032605 0.000006501 -0.000033313 9 1 -0.000028822 0.000008898 0.000037274 10 1 -0.000003789 0.000020731 0.000058108 11 6 0.000034910 0.000152786 -0.000146056 12 1 0.000003977 0.000013898 0.000020757 13 1 -0.000130491 -0.000177719 0.000267258 14 6 -0.000386265 -0.000319188 0.000119662 15 1 0.000066763 0.000006352 -0.000119398 16 1 -0.000062602 0.000147780 -0.000183272 17 8 0.000096064 0.000222958 -0.000036858 18 16 0.000199616 -0.000119028 0.000051194 19 8 -0.000096958 0.000034436 -0.000045413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459712 RMS 0.000147052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294541 RMS 0.000083979 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 23 24 25 26 DE= -4.18D-05 DEPred=-3.37D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4853D-01 5.5798D-01 Trust test= 1.24D+00 RLast= 1.86D-01 DXMaxT set to 5.58D-01 ITU= 1 1 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00480 0.01307 0.01456 0.01539 Eigenvalues --- 0.02151 0.02153 0.02155 0.02157 0.02178 Eigenvalues --- 0.02189 0.04073 0.04797 0.05900 0.06998 Eigenvalues --- 0.07378 0.09581 0.11000 0.11608 0.12490 Eigenvalues --- 0.12771 0.15998 0.16002 0.16009 0.16027 Eigenvalues --- 0.18096 0.20099 0.21998 0.22285 0.22848 Eigenvalues --- 0.24455 0.27382 0.30378 0.30804 0.33665 Eigenvalues --- 0.33718 0.33723 0.33742 0.34149 0.35792 Eigenvalues --- 0.37221 0.37606 0.38423 0.40429 0.43638 Eigenvalues --- 0.45606 0.46674 0.46766 0.49218 0.57670 Eigenvalues --- 0.82465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-2.00400982D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33800 -0.33833 -0.02057 0.02090 Iteration 1 RMS(Cart)= 0.01370318 RMS(Int)= 0.00012569 Iteration 2 RMS(Cart)= 0.00013790 RMS(Int)= 0.00005804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65405 0.00029 0.00022 0.00028 0.00045 2.65450 R2 2.66224 0.00000 0.00016 0.00011 0.00026 2.66249 R3 2.81465 0.00028 0.00022 0.00108 0.00130 2.81596 R4 2.65822 -0.00013 -0.00005 -0.00030 -0.00037 2.65785 R5 2.84531 -0.00016 0.00069 -0.00109 -0.00043 2.84488 R6 2.63282 0.00019 -0.00010 0.00028 0.00019 2.63301 R7 2.05932 0.00002 -0.00003 0.00006 0.00004 2.05935 R8 2.64617 -0.00005 -0.00016 -0.00009 -0.00023 2.64595 R9 2.05650 0.00002 -0.00002 0.00006 0.00004 2.05654 R10 2.63237 0.00021 -0.00022 0.00042 0.00021 2.63258 R11 2.05747 0.00002 0.00000 0.00008 0.00008 2.05754 R12 2.05753 0.00000 0.00002 0.00002 0.00003 2.05756 R13 2.09951 0.00002 0.00000 0.00003 0.00003 2.09954 R14 2.10251 -0.00029 -0.00006 -0.00086 -0.00092 2.10158 R15 2.69730 -0.00016 0.00049 -0.00082 -0.00033 2.69696 R16 2.09770 -0.00013 -0.00070 -0.00038 -0.00108 2.09662 R17 2.09223 0.00016 0.00083 0.00061 0.00144 2.09367 R18 3.44478 0.00008 -0.00151 0.00049 -0.00100 3.44377 R19 3.18895 0.00007 0.00291 -0.00067 0.00226 3.19121 R20 2.76558 0.00004 0.00071 0.00009 0.00080 2.76638 A1 2.08142 0.00000 -0.00026 -0.00021 -0.00045 2.08097 A2 2.13956 -0.00001 0.00198 0.00102 0.00282 2.14239 A3 2.06196 0.00002 -0.00173 -0.00077 -0.00235 2.05961 A4 2.08612 -0.00005 -0.00001 -0.00005 -0.00002 2.08610 A5 2.16084 0.00003 -0.00054 0.00041 -0.00033 2.16051 A6 2.03575 0.00002 0.00051 -0.00028 0.00040 2.03615 A7 2.10814 0.00007 0.00010 0.00035 0.00041 2.10855 A8 2.08862 -0.00002 -0.00010 -0.00016 -0.00024 2.08838 A9 2.08643 -0.00005 -0.00001 -0.00019 -0.00017 2.08625 A10 2.08993 0.00000 -0.00003 -0.00017 -0.00020 2.08974 A11 2.09753 -0.00003 0.00007 -0.00007 0.00000 2.09753 A12 2.09571 0.00003 -0.00004 0.00024 0.00020 2.09591 A13 2.09290 -0.00002 0.00002 -0.00013 -0.00010 2.09280 A14 2.09426 0.00003 -0.00006 0.00016 0.00010 2.09436 A15 2.09602 -0.00001 0.00004 -0.00003 0.00000 2.09602 A16 2.10783 0.00000 0.00018 0.00023 0.00037 2.10820 A17 2.08765 0.00002 -0.00004 0.00001 -0.00001 2.08764 A18 2.08771 -0.00003 -0.00014 -0.00024 -0.00036 2.08734 A19 1.95115 -0.00004 -0.00012 0.00008 0.00003 1.95118 A20 1.92532 0.00017 0.00066 0.00098 0.00169 1.92700 A21 2.00794 0.00000 -0.00181 -0.00050 -0.00255 2.00539 A22 1.90943 -0.00002 -0.00070 0.00016 -0.00056 1.90887 A23 1.78358 0.00004 -0.00005 0.00039 0.00041 1.78399 A24 1.87973 -0.00017 0.00203 -0.00120 0.00091 1.88064 A25 1.91368 0.00002 -0.00038 0.00017 -0.00018 1.91350 A26 1.94310 -0.00003 -0.00237 -0.00111 -0.00342 1.93968 A27 1.97515 -0.00014 0.00272 0.00080 0.00333 1.97848 A28 1.85153 0.00006 0.00070 0.00095 0.00163 1.85316 A29 1.87586 -0.00002 0.00122 -0.00044 0.00080 1.87666 A30 1.89925 0.00011 -0.00188 -0.00033 -0.00212 1.89713 A31 2.06109 0.00006 -0.00394 0.00041 -0.00367 2.05742 A32 1.68949 0.00004 0.00187 0.00154 0.00323 1.69273 A33 1.88166 -0.00004 -0.00117 -0.00087 -0.00205 1.87961 A34 1.91885 0.00002 -0.00091 0.00038 -0.00048 1.91837 D1 0.00611 -0.00004 -0.00103 -0.00158 -0.00260 0.00351 D2 -3.10124 -0.00007 0.00018 -0.00460 -0.00440 -3.10564 D3 -3.11136 -0.00007 -0.00037 -0.00341 -0.00378 -3.11514 D4 0.06447 -0.00009 0.00084 -0.00643 -0.00558 0.05889 D5 -0.00558 0.00003 0.00091 0.00131 0.00222 -0.00337 D6 3.13270 0.00003 0.00071 0.00138 0.00208 3.13478 D7 3.11296 0.00005 0.00033 0.00308 0.00342 3.11638 D8 -0.03194 0.00006 0.00013 0.00315 0.00328 -0.02867 D9 1.63141 -0.00001 0.01639 0.01036 0.02676 1.65817 D10 -2.60834 0.00006 0.01558 0.01098 0.02660 -2.58175 D11 -0.46259 0.00009 0.01334 0.01028 0.02366 -0.43892 D12 -1.48631 -0.00003 0.01703 0.00854 0.02556 -1.46075 D13 0.55712 0.00004 0.01621 0.00916 0.02540 0.58252 D14 2.70287 0.00006 0.01397 0.00846 0.02247 2.72534 D15 -0.00093 0.00003 0.00043 0.00088 0.00131 0.00038 D16 -3.14052 0.00004 0.00024 0.00122 0.00147 -3.13905 D17 3.10883 0.00005 -0.00071 0.00370 0.00297 3.11180 D18 -0.03076 0.00006 -0.00090 0.00405 0.00313 -0.02763 D19 -2.22054 0.00004 -0.01640 -0.00054 -0.01693 -2.23747 D20 1.93386 -0.00003 -0.01589 -0.00149 -0.01743 1.91643 D21 -0.19651 0.00006 -0.01778 -0.00031 -0.01809 -0.21460 D22 0.95439 0.00002 -0.01522 -0.00349 -0.01868 0.93571 D23 -1.17440 -0.00005 -0.01470 -0.00444 -0.01917 -1.19357 D24 2.97842 0.00004 -0.01659 -0.00326 -0.01984 2.95858 D25 -0.00489 0.00000 0.00029 0.00013 0.00042 -0.00448 D26 3.13970 0.00001 -0.00037 0.00082 0.00045 3.14015 D27 3.13470 -0.00001 0.00048 -0.00022 0.00026 3.13496 D28 -0.00389 0.00000 -0.00018 0.00048 0.00029 -0.00360 D29 0.00545 -0.00001 -0.00041 -0.00041 -0.00083 0.00462 D30 -3.13355 -0.00002 -0.00018 -0.00098 -0.00115 -3.13470 D31 -3.13914 -0.00002 0.00025 -0.00111 -0.00086 -3.14000 D32 0.00505 -0.00003 0.00049 -0.00168 -0.00119 0.00386 D33 -0.00021 0.00000 -0.00019 -0.00031 -0.00050 -0.00071 D34 -3.13849 -0.00001 0.00002 -0.00038 -0.00036 -3.13885 D35 3.13878 0.00001 -0.00043 0.00026 -0.00017 3.13861 D36 0.00050 0.00000 -0.00022 0.00019 -0.00003 0.00047 D37 0.80534 0.00003 0.01697 0.00251 0.01943 0.82476 D38 2.92321 0.00001 0.01581 0.00261 0.01837 2.94158 D39 -1.34944 -0.00007 0.01579 0.00250 0.01829 -1.33115 D40 0.84259 -0.00006 -0.01104 -0.00734 -0.01840 0.82418 D41 -1.13873 -0.00008 -0.01051 -0.00814 -0.01863 -1.15736 D42 -1.27290 0.00001 -0.01308 -0.00775 -0.02083 -1.29373 D43 3.02897 -0.00002 -0.01254 -0.00855 -0.02106 3.00791 D44 3.01243 -0.00010 -0.01359 -0.00847 -0.02209 2.99035 D45 1.03112 -0.00013 -0.01305 -0.00927 -0.02231 1.00880 D46 -1.06212 -0.00011 -0.00352 0.00081 -0.00260 -1.06472 D47 0.88873 -0.00013 -0.00422 0.00063 -0.00357 0.88516 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.058477 0.001800 NO RMS Displacement 0.013696 0.001200 NO Predicted change in Energy=-7.539368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869620 0.139757 -1.854339 2 6 0 -2.465297 0.122230 -1.881827 3 6 0 -1.755365 1.333916 -1.804462 4 6 0 -2.427930 2.549742 -1.700561 5 6 0 -3.827787 2.569263 -1.678000 6 6 0 -4.540452 1.374654 -1.753829 7 1 0 -0.665912 1.322981 -1.828003 8 1 0 -1.868276 3.481116 -1.639997 9 1 0 -4.357855 3.517399 -1.603408 10 1 0 -5.628950 1.395943 -1.738442 11 6 0 -1.646444 -1.132131 -2.031585 12 1 0 -0.872201 -1.216366 -1.239222 13 1 0 -1.157022 -1.158899 -3.029853 14 6 0 -4.692321 -1.101905 -1.898603 15 1 0 -4.954446 -1.412466 -0.866229 16 1 0 -5.653173 -0.926057 -2.421421 17 8 0 -2.375693 -2.348459 -1.871718 18 16 0 -3.842337 -2.503862 -2.694255 19 8 0 -3.659305 -2.169130 -4.107574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404701 0.000000 3 C 2.428699 1.406475 0.000000 4 C 2.812498 2.434556 1.393331 0.000000 5 C 2.436257 2.808183 2.415990 1.400175 0.000000 6 C 1.408931 2.427182 2.785845 2.417937 1.393103 7 H 3.415327 2.163906 1.089762 2.150788 3.401937 8 H 3.900770 3.420092 2.156447 1.088273 2.161620 9 H 3.421959 3.896981 3.403083 2.161113 1.088805 10 H 2.164874 3.413444 3.874644 3.402825 2.150470 11 C 2.567417 1.505447 2.478879 3.778424 4.310870 12 H 3.346932 2.177782 2.757429 4.100816 4.822758 13 H 3.229013 2.161213 2.841430 4.139594 4.781180 14 C 1.490141 2.541343 3.816779 4.301304 3.778037 15 H 2.136026 3.095576 4.319377 4.772681 4.216931 16 H 2.153741 3.398914 4.547640 4.796145 4.012727 17 O 2.902299 2.472335 3.734866 4.901469 5.131287 18 S 2.773972 3.074514 4.458220 5.341056 5.173933 19 O 3.232996 3.410269 4.604416 5.438543 5.327626 6 7 8 9 10 6 C 0.000000 7 H 3.875594 0.000000 8 H 3.404507 2.477614 0.000000 9 H 2.155766 4.300739 2.490113 0.000000 10 H 1.088815 4.964382 4.301198 2.476790 0.000000 11 C 3.838802 2.651502 4.635148 5.399372 4.726251 12 H 4.520427 2.614861 4.818622 5.889901 5.449774 13 H 4.415283 2.800957 4.895643 5.843615 5.309718 14 C 2.485431 4.700748 5.389452 4.640795 2.672484 15 H 2.954194 5.176795 5.836978 5.020251 3.017097 16 H 2.641420 5.503007 5.861676 4.700138 2.420482 17 O 4.308323 4.050276 5.856203 6.197520 4.962056 18 S 4.051499 5.048247 6.389705 6.140951 4.394775 19 O 4.344530 5.133390 6.420436 6.252634 4.711904 11 12 13 14 15 11 C 0.000000 12 H 1.111029 0.000000 13 H 1.112110 1.814052 0.000000 14 C 3.048929 3.878299 3.712320 0.000000 15 H 3.518454 4.103937 4.377898 1.109483 0.000000 16 H 4.030920 4.933514 4.543102 1.107925 1.772973 17 O 1.427171 1.985491 2.059488 2.630853 2.921824 18 S 2.672588 3.549151 3.021997 1.822366 2.402001 19 O 3.071923 4.111344 2.905765 2.661888 3.571589 16 17 18 19 16 H 0.000000 17 O 3.614869 0.000000 18 S 2.417236 1.688716 0.000000 19 O 2.892033 2.584351 1.463904 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 -0.555585 -0.649641 0.256501 2 6 0 -0.660207 0.743285 0.108190 3 6 0 -1.915114 1.319572 -0.158784 4 6 0 -3.054217 0.525985 -0.277247 5 6 0 -2.950761 -0.863054 -0.134569 6 6 0 -1.712484 -1.443823 0.130214 7 1 0 -1.998325 2.399746 -0.276600 8 1 0 -4.020347 0.982869 -0.482646 9 1 0 -3.837028 -1.487875 -0.232685 10 1 0 -1.637435 -2.524721 0.237664 11 6 0 0.513718 1.683179 0.177973 12 1 0 0.336204 2.512290 0.895922 13 1 0 0.732246 2.106038 -0.827127 14 6 0 0.730728 -1.332313 0.572535 15 1 0 0.809571 -1.490503 1.667849 16 1 0 0.772600 -2.338869 0.111461 17 8 0 1.718486 1.103805 0.677649 18 16 0 2.198074 -0.387725 0.047494 19 8 0 2.193623 -0.335619 -1.415476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1384606 0.7398077 0.6181779 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2199964088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001489 0.000827 -0.000154 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780021747944E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.000059730 0.000162183 0.000140655 2 6 0.000049959 -0.000091729 -0.000062524 3 6 -0.000003996 -0.000131820 -0.000012084 4 6 -0.000094995 0.000116388 0.000033137 5 6 0.000109229 0.000113719 -0.000016750 6 6 -0.000012166 -0.000203182 -0.000023139 7 1 0.000030532 0.000028173 -0.000034541 8 1 0.000024576 -0.000007946 -0.000021994 9 1 -0.000022854 -0.000014879 0.000026784 10 1 0.000001960 0.000014381 0.000041991 11 6 0.000044679 0.000044253 -0.000011617 12 1 -0.000001292 -0.000028815 0.000036109 13 1 -0.000022653 -0.000056085 0.000052575 14 6 -0.000170910 0.000150192 -0.000152111 15 1 -0.000009960 -0.000063232 0.000052781 16 1 0.000042554 0.000055561 0.000014025 17 8 -0.000367477 0.000172155 -0.000273373 18 16 0.000458054 -0.000234418 0.000031775 19 8 0.000004489 -0.000024899 0.000178300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458054 RMS 0.000119754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392535 RMS 0.000062918 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 23 24 25 26 27 DE= -1.01D-05 DEPred=-7.54D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 9.3841D-01 2.9488D-01 Trust test= 1.34D+00 RLast= 9.83D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00054 0.00383 0.01245 0.01430 0.01514 Eigenvalues --- 0.02140 0.02151 0.02154 0.02158 0.02160 Eigenvalues --- 0.02190 0.04044 0.04823 0.05903 0.07049 Eigenvalues --- 0.07349 0.09675 0.11138 0.11522 0.12337 Eigenvalues --- 0.12857 0.15994 0.16003 0.16006 0.16016 Eigenvalues --- 0.18307 0.20029 0.21999 0.22651 0.23125 Eigenvalues --- 0.24479 0.27675 0.30452 0.32428 0.33629 Eigenvalues --- 0.33718 0.33726 0.33734 0.34096 0.36513 Eigenvalues --- 0.37248 0.37653 0.38306 0.40591 0.43587 Eigenvalues --- 0.45301 0.46269 0.46917 0.49119 0.57708 Eigenvalues --- 0.83642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-9.53793612D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74261 -0.68928 -0.16194 0.11672 -0.00811 Iteration 1 RMS(Cart)= 0.01143986 RMS(Int)= 0.00007462 Iteration 2 RMS(Cart)= 0.00009147 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65450 0.00003 0.00035 -0.00025 0.00010 2.65460 R2 2.66249 -0.00009 0.00008 -0.00014 -0.00006 2.66244 R3 2.81596 0.00005 0.00090 -0.00008 0.00080 2.81676 R4 2.65785 -0.00001 -0.00026 0.00021 -0.00005 2.65780 R5 2.84488 -0.00005 -0.00038 0.00025 -0.00012 2.84477 R6 2.63301 0.00011 0.00019 0.00008 0.00027 2.63328 R7 2.05935 0.00003 0.00003 0.00011 0.00015 2.05950 R8 2.64595 -0.00003 -0.00016 -0.00003 -0.00019 2.64576 R9 2.05654 0.00000 0.00003 -0.00002 0.00001 2.05655 R10 2.63258 0.00012 0.00022 0.00006 0.00027 2.63285 R11 2.05754 0.00000 0.00004 -0.00003 0.00001 2.05755 R12 2.05756 0.00000 0.00000 0.00001 0.00001 2.05758 R13 2.09954 0.00003 0.00007 0.00004 0.00011 2.09965 R14 2.10158 -0.00006 -0.00077 0.00023 -0.00054 2.10104 R15 2.69696 -0.00007 -0.00011 0.00028 0.00019 2.69715 R16 2.09662 0.00007 -0.00088 0.00035 -0.00053 2.09609 R17 2.09367 -0.00003 0.00100 -0.00024 0.00076 2.09444 R18 3.44377 0.00020 -0.00016 0.00045 0.00027 3.44404 R19 3.19121 -0.00039 0.00000 -0.00083 -0.00084 3.19037 R20 2.76638 -0.00018 0.00064 -0.00024 0.00039 2.76677 A1 2.08097 0.00003 -0.00020 -0.00007 -0.00027 2.08070 A2 2.14239 -0.00006 0.00149 0.00054 0.00204 2.14443 A3 2.05961 0.00003 -0.00127 -0.00046 -0.00174 2.05787 A4 2.08610 -0.00002 -0.00009 0.00006 -0.00005 2.08605 A5 2.16051 0.00001 -0.00016 -0.00006 -0.00017 2.16034 A6 2.03615 0.00001 0.00029 0.00001 0.00027 2.03642 A7 2.10855 0.00001 0.00030 0.00000 0.00031 2.10886 A8 2.08838 0.00002 -0.00014 0.00019 0.00004 2.08842 A9 2.08625 -0.00003 -0.00016 -0.00019 -0.00035 2.08590 A10 2.08974 -0.00002 -0.00013 -0.00011 -0.00024 2.08950 A11 2.09753 -0.00002 -0.00003 -0.00009 -0.00012 2.09741 A12 2.09591 0.00004 0.00015 0.00021 0.00036 2.09627 A13 2.09280 -0.00001 -0.00008 -0.00002 -0.00010 2.09270 A14 2.09436 0.00003 0.00010 0.00018 0.00028 2.09464 A15 2.09602 -0.00002 -0.00002 -0.00017 -0.00018 2.09584 A16 2.10820 0.00001 0.00021 0.00015 0.00036 2.10856 A17 2.08764 0.00001 0.00005 0.00001 0.00006 2.08770 A18 2.08734 -0.00002 -0.00026 -0.00016 -0.00042 2.08693 A19 1.95118 -0.00001 0.00002 0.00021 0.00020 1.95138 A20 1.92700 0.00008 0.00174 0.00011 0.00185 1.92885 A21 2.00539 -0.00002 -0.00209 -0.00073 -0.00275 2.00264 A22 1.90887 0.00000 -0.00038 0.00013 -0.00024 1.90863 A23 1.78399 0.00001 0.00031 -0.00067 -0.00037 1.78361 A24 1.88064 -0.00007 0.00030 0.00094 0.00122 1.88186 A25 1.91350 0.00002 -0.00005 -0.00005 -0.00009 1.91341 A26 1.93968 -0.00003 -0.00220 -0.00065 -0.00285 1.93682 A27 1.97848 0.00000 0.00146 0.00173 0.00319 1.98167 A28 1.85316 0.00001 0.00141 -0.00030 0.00112 1.85428 A29 1.87666 -0.00008 0.00044 -0.00076 -0.00031 1.87635 A30 1.89713 0.00008 -0.00099 -0.00010 -0.00110 1.89604 A31 2.05742 0.00014 -0.00200 0.00047 -0.00150 2.05592 A32 1.69273 -0.00003 0.00149 0.00056 0.00207 1.69480 A33 1.87961 0.00001 -0.00167 -0.00001 -0.00167 1.87794 A34 1.91837 -0.00005 -0.00006 -0.00048 -0.00055 1.91782 D1 0.00351 -0.00002 -0.00277 -0.00114 -0.00391 -0.00040 D2 -3.10564 -0.00003 -0.00443 -0.00162 -0.00605 -3.11169 D3 -3.11514 -0.00002 -0.00391 -0.00154 -0.00546 -3.12060 D4 0.05889 -0.00004 -0.00558 -0.00203 -0.00760 0.05129 D5 -0.00337 0.00001 0.00205 0.00053 0.00258 -0.00079 D6 3.13478 0.00003 0.00214 0.00093 0.00307 3.13785 D7 3.11638 0.00001 0.00318 0.00093 0.00410 3.12048 D8 -0.02867 0.00003 0.00328 0.00132 0.00460 -0.02407 D9 1.65817 0.00000 0.01640 0.00683 0.02323 1.68140 D10 -2.58175 0.00001 0.01680 0.00605 0.02284 -2.55890 D11 -0.43892 0.00009 0.01488 0.00669 0.02157 -0.41735 D12 -1.46075 0.00000 0.01526 0.00643 0.02168 -1.43907 D13 0.58252 0.00000 0.01566 0.00564 0.02129 0.60381 D14 2.72534 0.00009 0.01374 0.00629 0.02002 2.74536 D15 0.00038 0.00001 0.00166 0.00066 0.00231 0.00269 D16 -3.13905 0.00002 0.00185 0.00052 0.00237 -3.13669 D17 3.11180 0.00002 0.00319 0.00111 0.00430 3.11610 D18 -0.02763 0.00003 0.00338 0.00097 0.00435 -0.02327 D19 -2.23747 0.00006 -0.00748 -0.00210 -0.00958 -2.24706 D20 1.91643 0.00001 -0.00823 -0.00250 -0.01072 1.90571 D21 -0.21460 0.00005 -0.00847 -0.00330 -0.01176 -0.22637 D22 0.93571 0.00005 -0.00909 -0.00257 -0.01167 0.92404 D23 -1.19357 0.00000 -0.00984 -0.00297 -0.01281 -1.20638 D24 2.95858 0.00004 -0.01008 -0.00377 -0.01385 2.94473 D25 -0.00448 0.00000 0.00025 0.00045 0.00070 -0.00378 D26 3.14015 0.00001 0.00024 -0.00001 0.00023 3.14038 D27 3.13496 -0.00001 0.00005 0.00059 0.00065 3.13560 D28 -0.00360 0.00000 0.00005 0.00013 0.00018 -0.00342 D29 0.00462 -0.00001 -0.00100 -0.00107 -0.00207 0.00256 D30 -3.13470 -0.00002 -0.00136 -0.00077 -0.00213 -3.13683 D31 -3.14000 -0.00002 -0.00100 -0.00061 -0.00160 3.14158 D32 0.00386 -0.00002 -0.00135 -0.00031 -0.00166 0.00220 D33 -0.00071 0.00001 -0.00015 0.00058 0.00042 -0.00029 D34 -3.13885 -0.00001 -0.00025 0.00018 -0.00007 -3.13893 D35 3.13861 0.00001 0.00020 0.00028 0.00048 3.13910 D36 0.00047 -0.00001 0.00011 -0.00011 -0.00001 0.00046 D37 0.82476 0.00006 0.01127 0.00362 0.01491 0.83968 D38 2.94158 0.00004 0.01038 0.00304 0.01344 2.95503 D39 -1.33115 0.00002 0.01022 0.00326 0.01348 -1.31767 D40 0.82418 -0.00008 -0.01026 -0.00586 -0.01614 0.80805 D41 -1.15736 -0.00001 -0.01034 -0.00556 -0.01592 -1.17328 D42 -1.29373 -0.00004 -0.01146 -0.00636 -0.01783 -1.31156 D43 3.00791 0.00002 -0.01155 -0.00606 -0.01761 2.99030 D44 2.99035 -0.00006 -0.01285 -0.00557 -0.01842 2.97192 D45 1.00880 0.00001 -0.01293 -0.00527 -0.01820 0.99060 D46 -1.06472 -0.00002 -0.00265 0.00097 -0.00170 -1.06642 D47 0.88516 -0.00003 -0.00385 0.00108 -0.00278 0.88238 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.050284 0.001800 NO RMS Displacement 0.011438 0.001200 NO Predicted change in Energy=-3.138675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868983 0.140609 -1.855567 2 6 0 -2.464642 0.123679 -1.885236 3 6 0 -1.755144 1.335561 -1.807451 4 6 0 -2.427720 2.551077 -1.698227 5 6 0 -3.827382 2.569767 -1.669832 6 6 0 -4.539700 1.374913 -1.747692 7 1 0 -0.665697 1.325360 -1.834907 8 1 0 -1.867989 3.482409 -1.637635 9 1 0 -4.357892 3.517156 -1.589086 10 1 0 -5.628136 1.395904 -1.727649 11 6 0 -1.645716 -1.130543 -2.035152 12 1 0 -0.863716 -1.209200 -1.249783 13 1 0 -1.166039 -1.165195 -3.037581 14 6 0 -4.694168 -1.099642 -1.906813 15 1 0 -4.975254 -1.402993 -0.877593 16 1 0 -5.644824 -0.921514 -2.448030 17 8 0 -2.374622 -2.344719 -1.857459 18 16 0 -3.839381 -2.511250 -2.680270 19 8 0 -3.653379 -2.193656 -4.097367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404756 0.000000 3 C 2.428691 1.406449 0.000000 4 C 2.812890 2.434872 1.393473 0.000000 5 C 2.436603 2.808346 2.415858 1.400074 0.000000 6 C 1.408901 2.427008 2.785475 2.417906 1.393247 7 H 3.415421 2.163972 1.089841 2.150765 3.401772 8 H 3.901166 3.420288 2.156508 1.088279 2.161752 9 H 3.422150 3.897151 3.403137 2.161199 1.088810 10 H 2.164890 3.413368 3.874284 3.402638 2.150351 11 C 2.567293 1.505386 2.479010 3.778806 4.311081 12 H 3.349715 2.177920 2.753443 4.097182 4.820824 13 H 3.226172 2.162282 2.848516 4.146853 4.785752 14 C 1.490563 2.543180 3.818108 4.302097 3.777835 15 H 2.136113 3.106324 4.328213 4.774730 4.210473 16 H 2.152378 3.394513 4.542504 4.792792 4.012198 17 O 2.899996 2.470195 3.732388 4.898673 5.128146 18 S 2.777295 3.076497 4.461369 5.346433 5.180527 19 O 3.243601 3.417112 4.615451 5.456245 5.349150 6 7 8 9 10 6 C 0.000000 7 H 3.875302 0.000000 8 H 3.404658 2.477354 0.000000 9 H 2.155787 4.300780 2.490619 0.000000 10 H 1.088822 4.964099 4.301199 2.476374 0.000000 11 C 3.838630 2.651791 4.635380 5.399628 4.726220 12 H 4.520886 2.608750 4.813542 5.887515 5.451112 13 H 4.415603 2.810628 4.904366 5.848972 5.308998 14 C 2.484471 4.702593 5.390263 4.639920 2.670608 15 H 2.943390 5.189667 5.839514 5.009514 2.997112 16 H 2.642981 5.496915 5.857966 4.700614 2.426861 17 O 4.305261 4.048508 5.853241 6.194107 4.959280 18 S 4.057389 5.050394 6.395109 6.148269 4.401475 19 O 4.363625 5.140860 6.438604 6.277037 4.732882 11 12 13 14 15 11 C 0.000000 12 H 1.111088 0.000000 13 H 1.111825 1.813714 0.000000 14 C 3.051309 3.887937 3.705486 0.000000 15 H 3.535534 4.132896 4.385455 1.109201 0.000000 16 H 4.025795 4.937364 4.523988 1.108329 1.773815 17 O 1.427271 1.985324 2.060252 2.633049 2.934326 18 S 2.671085 3.549114 3.014347 1.822508 2.401685 19 O 3.068167 4.106107 2.892705 2.660571 3.569237 16 17 18 19 16 H 0.000000 17 O 3.615039 0.000000 18 S 2.416780 1.688274 0.000000 19 O 2.881755 2.583646 1.464113 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 -0.557541 -0.651250 0.249154 2 6 0 -0.661372 0.742032 0.103129 3 6 0 -1.916412 1.319654 -0.160169 4 6 0 -3.057192 0.527635 -0.274604 5 6 0 -2.955184 -0.861275 -0.130622 6 6 0 -1.716344 -1.443543 0.128949 7 1 0 -1.998749 2.399926 -0.278427 8 1 0 -4.023195 0.985957 -0.477409 9 1 0 -3.842715 -1.485106 -0.223522 10 1 0 -1.642784 -2.524445 0.237461 11 6 0 0.513217 1.680890 0.174349 12 1 0 0.332693 2.514502 0.886401 13 1 0 0.740394 2.097700 -0.831043 14 6 0 0.729146 -1.338916 0.554661 15 1 0 0.804621 -1.520428 1.646303 16 1 0 0.770971 -2.335319 0.071107 17 8 0 1.711804 1.100278 0.687559 18 16 0 2.200231 -0.386537 0.054244 19 8 0 2.211340 -0.325223 -1.408542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1441880 0.7381689 0.6167382 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1620074626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001533 0.000699 -0.000078 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780068698291E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035869 -0.000016846 0.000057786 2 6 0.000033763 -0.000006713 -0.000042973 3 6 0.000006273 -0.000054233 -0.000006347 4 6 -0.000037757 0.000002144 0.000020707 5 6 0.000042239 0.000018304 -0.000012504 6 6 0.000008714 -0.000044628 0.000006063 7 1 -0.000003528 0.000007397 -0.000006766 8 1 0.000004843 -0.000012396 -0.000016172 9 1 -0.000007335 -0.000013769 0.000008086 10 1 -0.000003089 0.000007440 0.000003709 11 6 -0.000065902 -0.000029310 0.000124244 12 1 -0.000003511 -0.000004821 0.000015889 13 1 -0.000024945 0.000004572 -0.000041068 14 6 -0.000031370 0.000317598 -0.000238156 15 1 -0.000065598 -0.000081388 0.000123407 16 1 0.000074641 -0.000037301 0.000103166 17 8 -0.000212050 0.000116022 -0.000278185 18 16 0.000274348 -0.000112732 -0.000022962 19 8 0.000046130 -0.000059341 0.000202075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317598 RMS 0.000095010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317196 RMS 0.000052865 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 23 24 25 26 27 28 DE= -4.70D-06 DEPred=-3.14D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 9.3841D-01 2.4015D-01 Trust test= 1.50D+00 RLast= 8.00D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 1 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00344 0.01199 0.01422 0.01507 Eigenvalues --- 0.02117 0.02151 0.02156 0.02157 0.02160 Eigenvalues --- 0.02191 0.03936 0.04885 0.06028 0.07067 Eigenvalues --- 0.07327 0.09590 0.11323 0.11388 0.12376 Eigenvalues --- 0.12791 0.15977 0.16002 0.16004 0.16014 Eigenvalues --- 0.17767 0.19967 0.22000 0.22569 0.22884 Eigenvalues --- 0.24522 0.27502 0.30490 0.30543 0.33329 Eigenvalues --- 0.33686 0.33722 0.33735 0.33756 0.35859 Eigenvalues --- 0.37179 0.38094 0.38346 0.40841 0.43668 Eigenvalues --- 0.45324 0.45446 0.46885 0.48973 0.57986 Eigenvalues --- 0.83168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.14485478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72165 -0.98286 0.06517 0.28118 -0.08514 Iteration 1 RMS(Cart)= 0.00370947 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65460 -0.00002 -0.00016 0.00010 -0.00006 2.65454 R2 2.66244 -0.00004 -0.00010 0.00009 -0.00001 2.66243 R3 2.81676 -0.00007 0.00020 -0.00032 -0.00012 2.81664 R4 2.65780 -0.00005 0.00008 -0.00018 -0.00010 2.65770 R5 2.84477 -0.00008 -0.00024 -0.00006 -0.00030 2.84447 R6 2.63328 0.00000 0.00015 -0.00015 0.00000 2.63329 R7 2.05950 0.00000 0.00010 -0.00009 0.00001 2.05951 R8 2.64576 -0.00002 -0.00001 -0.00008 -0.00009 2.64566 R9 2.05655 -0.00001 0.00001 -0.00005 -0.00005 2.05650 R10 2.63285 0.00001 0.00019 -0.00016 0.00004 2.63289 R11 2.05755 -0.00001 0.00000 -0.00004 -0.00004 2.05752 R12 2.05758 0.00000 0.00001 0.00001 0.00003 2.05760 R13 2.09965 0.00001 0.00004 0.00003 0.00006 2.09971 R14 2.10104 0.00003 -0.00005 0.00008 0.00003 2.10107 R15 2.69715 -0.00011 -0.00012 -0.00019 -0.00031 2.69684 R16 2.09609 0.00015 0.00029 0.00016 0.00045 2.09653 R17 2.09444 -0.00012 -0.00015 -0.00012 -0.00026 2.09418 R18 3.44404 0.00015 0.00069 0.00003 0.00071 3.44476 R19 3.19037 -0.00032 -0.00119 -0.00028 -0.00147 3.18891 R20 2.76677 -0.00020 -0.00028 0.00005 -0.00023 2.76654 A1 2.08070 0.00000 -0.00007 -0.00005 -0.00012 2.08058 A2 2.14443 -0.00003 0.00032 0.00018 0.00052 2.14495 A3 2.05787 0.00003 -0.00023 -0.00014 -0.00039 2.05748 A4 2.08605 0.00002 0.00004 0.00007 0.00010 2.08616 A5 2.16034 -0.00001 0.00014 -0.00015 0.00001 2.16035 A6 2.03642 -0.00001 -0.00014 0.00007 -0.00009 2.03633 A7 2.10886 -0.00001 0.00007 -0.00008 -0.00001 2.10885 A8 2.08842 0.00001 0.00011 -0.00001 0.00010 2.08852 A9 2.08590 0.00000 -0.00018 0.00010 -0.00009 2.08581 A10 2.08950 0.00000 -0.00012 0.00010 -0.00002 2.08947 A11 2.09741 -0.00001 -0.00010 -0.00003 -0.00013 2.09728 A12 2.09627 0.00001 0.00022 -0.00007 0.00015 2.09642 A13 2.09270 0.00000 -0.00005 0.00004 -0.00001 2.09270 A14 2.09464 0.00001 0.00019 -0.00002 0.00016 2.09481 A15 2.09584 -0.00001 -0.00014 -0.00002 -0.00016 2.09568 A16 2.10856 -0.00001 0.00013 -0.00008 0.00005 2.10861 A17 2.08770 0.00001 0.00002 0.00009 0.00011 2.08780 A18 2.08693 0.00000 -0.00015 -0.00001 -0.00016 2.08677 A19 1.95138 -0.00001 0.00022 0.00001 0.00023 1.95161 A20 1.92885 -0.00001 0.00019 -0.00018 0.00000 1.92885 A21 2.00264 0.00002 -0.00037 -0.00020 -0.00055 2.00209 A22 1.90863 0.00002 0.00027 0.00005 0.00032 1.90895 A23 1.78361 0.00001 -0.00036 0.00034 -0.00003 1.78358 A24 1.88186 -0.00003 0.00004 0.00003 0.00006 1.88192 A25 1.91341 0.00003 0.00008 0.00009 0.00016 1.91357 A26 1.93682 0.00002 -0.00036 0.00003 -0.00034 1.93649 A27 1.98167 0.00001 0.00102 0.00036 0.00139 1.98306 A28 1.85428 -0.00003 -0.00010 -0.00020 -0.00030 1.85398 A29 1.87635 -0.00006 -0.00088 0.00000 -0.00089 1.87546 A30 1.89604 0.00003 0.00016 -0.00030 -0.00015 1.89589 A31 2.05592 0.00008 0.00103 -0.00050 0.00056 2.05649 A32 1.69480 -0.00002 0.00049 0.00035 0.00085 1.69565 A33 1.87794 0.00005 -0.00002 -0.00009 -0.00011 1.87783 A34 1.91782 -0.00007 -0.00012 -0.00067 -0.00079 1.91703 D1 -0.00040 0.00000 -0.00101 -0.00049 -0.00149 -0.00189 D2 -3.11169 0.00000 -0.00235 0.00016 -0.00220 -3.11389 D3 -3.12060 0.00000 -0.00188 -0.00038 -0.00226 -3.12287 D4 0.05129 0.00000 -0.00323 0.00027 -0.00297 0.04832 D5 -0.00079 0.00000 0.00055 0.00046 0.00101 0.00023 D6 3.13785 0.00000 0.00088 -0.00002 0.00086 3.13871 D7 3.12048 0.00000 0.00139 0.00037 0.00176 3.12223 D8 -0.02407 0.00000 0.00172 -0.00012 0.00160 -0.02247 D9 1.68140 0.00000 0.00515 0.00230 0.00745 1.68886 D10 -2.55890 0.00000 0.00486 0.00213 0.00698 -2.55192 D11 -0.41735 0.00005 0.00555 0.00201 0.00755 -0.40980 D12 -1.43907 0.00000 0.00428 0.00240 0.00669 -1.43238 D13 0.60381 -0.00001 0.00399 0.00223 0.00622 0.61003 D14 2.74536 0.00005 0.00468 0.00211 0.00679 2.75215 D15 0.00269 0.00000 0.00059 0.00030 0.00089 0.00358 D16 -3.13669 0.00000 0.00061 0.00036 0.00097 -3.13571 D17 3.11610 0.00000 0.00185 -0.00031 0.00154 3.11764 D18 -0.02327 0.00001 0.00187 -0.00024 0.00163 -0.02165 D19 -2.24706 0.00001 0.00069 -0.00292 -0.00223 -2.24929 D20 1.90571 0.00000 0.00006 -0.00287 -0.00280 1.90291 D21 -0.22637 0.00003 0.00013 -0.00261 -0.00248 -0.22885 D22 0.92404 0.00001 -0.00063 -0.00229 -0.00292 0.92112 D23 -1.20638 0.00000 -0.00126 -0.00224 -0.00349 -1.20987 D24 2.94473 0.00003 -0.00118 -0.00198 -0.00317 2.94156 D25 -0.00378 0.00000 0.00031 -0.00008 0.00024 -0.00354 D26 3.14038 0.00001 0.00029 0.00013 0.00042 3.14080 D27 3.13560 0.00000 0.00029 -0.00014 0.00015 3.13575 D28 -0.00342 0.00000 0.00027 0.00006 0.00033 -0.00309 D29 0.00256 0.00000 -0.00078 0.00005 -0.00073 0.00182 D30 -3.13683 0.00000 -0.00076 -0.00001 -0.00077 -3.13760 D31 3.14158 -0.00001 -0.00076 -0.00016 -0.00092 3.14067 D32 0.00220 -0.00001 -0.00074 -0.00021 -0.00095 0.00124 D33 -0.00029 0.00000 0.00035 -0.00024 0.00011 -0.00018 D34 -3.13893 0.00000 0.00002 0.00024 0.00026 -3.13867 D35 3.13910 0.00000 0.00033 -0.00019 0.00014 3.13924 D36 0.00046 0.00000 0.00000 0.00030 0.00030 0.00076 D37 0.83968 0.00002 0.00077 0.00235 0.00313 0.84281 D38 2.95503 0.00002 0.00061 0.00248 0.00309 2.95812 D39 -1.31767 0.00004 0.00076 0.00271 0.00346 -1.31421 D40 0.80805 -0.00005 -0.00456 -0.00176 -0.00631 0.80174 D41 -1.17328 0.00002 -0.00462 -0.00115 -0.00577 -1.17905 D42 -1.31156 -0.00006 -0.00469 -0.00209 -0.00677 -1.31833 D43 2.99030 0.00002 -0.00474 -0.00148 -0.00623 2.98408 D44 2.97192 -0.00001 -0.00419 -0.00170 -0.00589 2.96604 D45 0.99060 0.00007 -0.00425 -0.00109 -0.00534 0.98526 D46 -1.06642 0.00003 0.00147 -0.00024 0.00122 -1.06520 D47 0.88238 0.00006 0.00163 -0.00037 0.00125 0.88363 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.017575 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-6.006108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868881 0.141049 -1.855830 2 6 0 -2.464585 0.124260 -1.886225 3 6 0 -1.755064 1.336070 -1.808479 4 6 0 -2.427560 2.551476 -1.697514 5 6 0 -3.827130 2.570018 -1.667027 6 6 0 -4.539474 1.375193 -1.745436 7 1 0 -0.665648 1.326045 -1.837418 8 1 0 -1.867697 3.482730 -1.637373 9 1 0 -4.357736 3.517151 -1.584197 10 1 0 -5.627896 1.396258 -1.723990 11 6 0 -1.645676 -1.129800 -2.036019 12 1 0 -0.861681 -1.207128 -1.252462 13 1 0 -1.168846 -1.166219 -3.039758 14 6 0 -4.694642 -1.098629 -1.909786 15 1 0 -4.981947 -1.400331 -0.881543 16 1 0 -5.642074 -0.920215 -2.456253 17 8 0 -2.374243 -2.343370 -1.854174 18 16 0 -3.838334 -2.513876 -2.675766 19 8 0 -3.651271 -2.202957 -4.094078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404725 0.000000 3 C 2.428691 1.406396 0.000000 4 C 2.812939 2.434822 1.393476 0.000000 5 C 2.436653 2.808257 2.415801 1.400025 0.000000 6 C 1.408898 2.426895 2.785399 2.417875 1.393266 7 H 3.415444 2.163989 1.089846 2.150718 3.401687 8 H 3.901191 3.420165 2.156412 1.088255 2.161781 9 H 3.422109 3.897044 3.403134 2.161239 1.088791 10 H 2.164963 3.413332 3.874221 3.402555 2.150283 11 C 2.567132 1.505230 2.478762 3.778587 4.310864 12 H 3.350356 2.177969 2.752299 4.095992 4.820019 13 H 3.225031 2.162155 2.849764 4.148160 4.786474 14 C 1.490501 2.543455 3.818264 4.302090 3.777628 15 H 2.136353 3.109803 4.331268 4.775717 4.208831 16 H 2.151977 3.392977 4.540846 4.791808 4.012309 17 O 2.899359 2.469491 3.731455 4.897642 5.127113 18 S 2.778823 3.077388 4.462543 5.348368 5.183016 19 O 3.248303 3.420347 4.619986 5.463114 5.357499 6 7 8 9 10 6 C 0.000000 7 H 3.875230 0.000000 8 H 3.404671 2.477142 0.000000 9 H 2.155693 4.300766 2.490845 0.000000 10 H 1.088837 4.964041 4.301158 2.476093 0.000000 11 C 3.838424 2.651618 4.635046 5.399405 4.726140 12 H 4.520793 2.607215 4.811964 5.886533 5.451308 13 H 4.415335 2.812510 4.905895 5.849927 5.308546 14 C 2.484126 4.702879 5.390239 4.639497 2.670195 15 H 2.940344 5.193964 5.840729 5.006495 2.991299 16 H 2.643839 5.494858 5.856826 4.701087 2.429497 17 O 4.304388 4.047738 5.852096 6.192967 4.958631 18 S 4.059799 5.051114 6.396948 6.150983 4.404265 19 O 4.371290 5.143959 6.445430 6.286353 4.741172 11 12 13 14 15 11 C 0.000000 12 H 1.111121 0.000000 13 H 1.111839 1.813960 0.000000 14 C 3.051737 3.890428 3.703059 0.000000 15 H 3.540721 4.141437 4.387761 1.109438 0.000000 16 H 4.023894 4.937974 4.517828 1.108191 1.773694 17 O 1.427105 1.985182 2.060164 2.633766 2.938615 18 S 2.670709 3.548780 3.012447 1.822886 2.401473 19 O 3.067520 4.104664 2.889437 2.660695 3.568654 16 17 18 19 16 H 0.000000 17 O 3.614774 0.000000 18 S 2.416903 1.687497 0.000000 19 O 2.879444 2.582186 1.463992 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 -0.558482 -0.651939 0.246775 2 6 0 -0.661968 0.741439 0.101718 3 6 0 -1.916861 1.319717 -0.160559 4 6 0 -3.058182 0.528319 -0.273915 5 6 0 -2.956841 -0.860552 -0.129571 6 6 0 -1.717970 -1.443503 0.128415 7 1 0 -1.998778 2.400010 -0.278973 8 1 0 -4.023957 0.987236 -0.476328 9 1 0 -3.844790 -1.483989 -0.220881 10 1 0 -1.645052 -2.524459 0.236953 11 6 0 0.512693 1.679890 0.173815 12 1 0 0.331540 2.514418 0.884685 13 1 0 0.741967 2.095134 -0.831766 14 6 0 0.728256 -1.341091 0.548384 15 1 0 0.803190 -1.530340 1.638990 16 1 0 0.770368 -2.334080 0.058194 17 8 0 1.709680 1.098892 0.689849 18 16 0 2.201055 -0.386119 0.056650 19 8 0 2.218416 -0.321356 -1.405806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1466113 0.7375197 0.6161794 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1445142533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000564 0.000269 -0.000025 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780080687418E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -0.000035558 -0.000040502 0.000008220 2 6 0.000020820 0.000034541 0.000005878 3 6 0.000019975 -0.000003251 0.000001595 4 6 -0.000008749 0.000009364 -0.000002877 5 6 0.000003787 0.000000924 0.000003256 6 6 -0.000003987 -0.000005743 -0.000007119 7 1 -0.000003357 -0.000001233 0.000005210 8 1 0.000000233 0.000005763 0.000000935 9 1 -0.000000040 0.000004091 0.000001030 10 1 0.000002603 -0.000004930 -0.000000263 11 6 -0.000007111 -0.000013396 0.000028389 12 1 -0.000007680 0.000004214 -0.000005187 13 1 0.000013700 0.000007832 -0.000036203 14 6 -0.000000419 0.000117262 -0.000078434 15 1 -0.000028527 -0.000023809 0.000035886 16 1 0.000020698 -0.000026465 0.000042478 17 8 -0.000063419 -0.000041078 -0.000054984 18 16 0.000064414 -0.000001247 0.000004106 19 8 0.000012617 -0.000022337 0.000048082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117262 RMS 0.000029481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078774 RMS 0.000015631 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 23 25 26 27 28 29 DE= -1.20D-06 DEPred=-6.01D-07 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 9.3841D-01 7.6093D-02 Trust test= 2.00D+00 RLast= 2.54D-02 DXMaxT set to 5.58D-01 ITU= 1 1 1 1 1 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00347 0.01297 0.01447 0.01534 Eigenvalues --- 0.02123 0.02151 0.02155 0.02158 0.02162 Eigenvalues --- 0.02196 0.03771 0.04911 0.05803 0.06871 Eigenvalues --- 0.07343 0.09167 0.10950 0.11585 0.12417 Eigenvalues --- 0.12817 0.15986 0.16001 0.16008 0.16019 Eigenvalues --- 0.17504 0.19924 0.21960 0.22028 0.22836 Eigenvalues --- 0.24270 0.25339 0.28440 0.30557 0.33665 Eigenvalues --- 0.33688 0.33720 0.33737 0.33872 0.35514 Eigenvalues --- 0.37082 0.37678 0.38444 0.40310 0.43834 Eigenvalues --- 0.45167 0.46014 0.46980 0.49149 0.57803 Eigenvalues --- 0.80965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.08493548D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42564 -0.49211 0.00917 0.11317 -0.05586 Iteration 1 RMS(Cart)= 0.00239534 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65454 0.00002 -0.00001 0.00000 -0.00002 2.65452 R2 2.66243 -0.00001 0.00001 0.00003 0.00004 2.66247 R3 2.81664 -0.00003 -0.00015 0.00006 -0.00009 2.81655 R4 2.65770 0.00001 -0.00003 0.00006 0.00003 2.65773 R5 2.84447 0.00002 0.00003 0.00001 0.00003 2.84450 R6 2.63329 0.00002 -0.00004 0.00009 0.00005 2.63334 R7 2.05951 0.00000 -0.00001 0.00000 -0.00001 2.05950 R8 2.64566 0.00000 -0.00004 0.00006 0.00003 2.64569 R9 2.05650 0.00001 -0.00003 0.00004 0.00002 2.05652 R10 2.63289 0.00001 -0.00005 0.00009 0.00004 2.63293 R11 2.05752 0.00000 -0.00002 0.00003 0.00001 2.05753 R12 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R13 2.09971 -0.00001 0.00002 -0.00005 -0.00003 2.09968 R14 2.10107 0.00004 0.00009 0.00005 0.00014 2.10121 R15 2.69684 0.00003 -0.00003 0.00005 0.00002 2.69686 R16 2.09653 0.00005 0.00016 0.00007 0.00023 2.09677 R17 2.09418 -0.00004 -0.00011 0.00001 -0.00010 2.09407 R18 3.44476 0.00004 0.00010 0.00004 0.00014 3.44490 R19 3.18891 -0.00008 -0.00023 -0.00005 -0.00028 3.18862 R20 2.76654 -0.00005 -0.00005 -0.00003 -0.00009 2.76646 A1 2.08058 0.00000 -0.00004 -0.00005 -0.00009 2.08050 A2 2.14495 0.00001 0.00024 0.00012 0.00033 2.14528 A3 2.05748 0.00000 -0.00019 -0.00008 -0.00024 2.05724 A4 2.08616 0.00000 0.00004 0.00005 0.00010 2.08625 A5 2.16035 -0.00002 -0.00005 -0.00012 -0.00020 2.16014 A6 2.03633 0.00002 0.00000 0.00008 0.00011 2.03644 A7 2.10885 -0.00001 -0.00003 0.00000 -0.00004 2.10881 A8 2.08852 0.00000 0.00003 -0.00003 0.00001 2.08853 A9 2.08581 0.00000 -0.00001 0.00003 0.00002 2.08584 A10 2.08947 0.00000 0.00001 -0.00004 -0.00002 2.08945 A11 2.09728 0.00000 -0.00004 0.00006 0.00002 2.09730 A12 2.09642 0.00000 0.00002 -0.00002 0.00000 2.09643 A13 2.09270 0.00000 0.00001 -0.00001 0.00001 2.09270 A14 2.09481 0.00000 0.00004 -0.00004 0.00000 2.09480 A15 2.09568 0.00000 -0.00005 0.00004 -0.00001 2.09568 A16 2.10861 0.00000 0.00001 0.00004 0.00004 2.10865 A17 2.08780 -0.00001 0.00004 -0.00008 -0.00004 2.08776 A18 2.08677 0.00000 -0.00004 0.00003 -0.00001 2.08676 A19 1.95161 -0.00001 0.00004 0.00008 0.00013 1.95174 A20 1.92885 -0.00001 -0.00009 -0.00004 -0.00012 1.92873 A21 2.00209 0.00001 -0.00016 -0.00018 -0.00039 2.00171 A22 1.90895 0.00000 0.00007 -0.00001 0.00006 1.90901 A23 1.78358 0.00000 -0.00002 -0.00002 -0.00003 1.78355 A24 1.88192 0.00001 0.00019 0.00017 0.00038 1.88229 A25 1.91357 0.00001 0.00003 -0.00007 -0.00003 1.91354 A26 1.93649 0.00002 -0.00014 0.00011 -0.00002 1.93647 A27 1.98306 0.00000 0.00060 0.00025 0.00083 1.98389 A28 1.85398 -0.00002 -0.00017 -0.00016 -0.00034 1.85364 A29 1.87546 -0.00002 -0.00019 -0.00020 -0.00039 1.87506 A30 1.89589 0.00000 -0.00018 0.00003 -0.00013 1.89575 A31 2.05649 0.00000 -0.00002 -0.00030 -0.00035 2.05613 A32 1.69565 0.00001 0.00037 0.00012 0.00046 1.69611 A33 1.87783 0.00002 -0.00001 0.00006 0.00004 1.87787 A34 1.91703 -0.00002 -0.00039 -0.00002 -0.00040 1.91663 D1 -0.00189 0.00001 -0.00041 0.00037 -0.00003 -0.00192 D2 -3.11389 0.00001 -0.00029 0.00027 -0.00002 -3.11390 D3 -3.12287 0.00000 -0.00048 0.00057 0.00009 -3.12277 D4 0.04832 0.00001 -0.00036 0.00047 0.00011 0.04843 D5 0.00023 0.00000 0.00029 -0.00024 0.00005 0.00027 D6 3.13871 0.00000 0.00016 0.00006 0.00021 3.13892 D7 3.12223 0.00000 0.00036 -0.00043 -0.00007 3.12217 D8 -0.02247 0.00000 0.00023 -0.00014 0.00010 -0.02237 D9 1.68886 0.00000 0.00265 0.00098 0.00363 1.69248 D10 -2.55192 0.00000 0.00237 0.00081 0.00318 -2.54874 D11 -0.40980 0.00001 0.00247 0.00112 0.00360 -0.40620 D12 -1.43238 0.00000 0.00257 0.00118 0.00375 -1.42862 D13 0.61003 0.00000 0.00229 0.00101 0.00331 0.61334 D14 2.75215 0.00001 0.00240 0.00132 0.00373 2.75587 D15 0.00358 0.00000 0.00023 -0.00027 -0.00004 0.00353 D16 -3.13571 0.00000 0.00022 -0.00033 -0.00010 -3.13581 D17 3.11764 -0.00001 0.00012 -0.00018 -0.00007 3.11758 D18 -0.02165 -0.00001 0.00011 -0.00023 -0.00012 -0.02177 D19 -2.24929 0.00000 -0.00171 -0.00190 -0.00361 -2.25290 D20 1.90291 0.00000 -0.00176 -0.00192 -0.00369 1.89922 D21 -0.22885 -0.00001 -0.00182 -0.00199 -0.00381 -0.23266 D22 0.92112 0.00000 -0.00160 -0.00200 -0.00360 0.91753 D23 -1.20987 0.00000 -0.00165 -0.00202 -0.00367 -1.21354 D24 2.94156 0.00000 -0.00171 -0.00209 -0.00379 2.93777 D25 -0.00354 0.00000 0.00008 0.00003 0.00011 -0.00343 D26 3.14080 0.00000 0.00007 -0.00002 0.00005 3.14086 D27 3.13575 0.00000 0.00008 0.00009 0.00017 3.13592 D28 -0.00309 0.00000 0.00008 0.00003 0.00011 -0.00298 D29 0.00182 0.00000 -0.00020 0.00010 -0.00010 0.00173 D30 -3.13760 0.00000 -0.00015 -0.00007 -0.00022 -3.13782 D31 3.14067 0.00000 -0.00020 0.00016 -0.00004 3.14063 D32 0.00124 0.00000 -0.00015 -0.00001 -0.00016 0.00108 D33 -0.00018 0.00000 0.00002 0.00000 0.00002 -0.00016 D34 -3.13867 0.00000 0.00015 -0.00029 -0.00015 -3.13881 D35 3.13924 0.00000 -0.00003 0.00017 0.00014 3.13938 D36 0.00076 0.00000 0.00010 -0.00012 -0.00002 0.00073 D37 0.84281 0.00000 0.00164 0.00175 0.00338 0.84618 D38 2.95812 0.00000 0.00159 0.00174 0.00332 2.96144 D39 -1.31421 0.00001 0.00173 0.00179 0.00351 -1.31069 D40 0.80174 -0.00001 -0.00228 -0.00111 -0.00339 0.79835 D41 -1.17905 0.00000 -0.00200 -0.00115 -0.00314 -1.18219 D42 -1.31833 -0.00001 -0.00256 -0.00104 -0.00360 -1.32193 D43 2.98408 0.00000 -0.00228 -0.00108 -0.00335 2.98072 D44 2.96604 0.00001 -0.00217 -0.00076 -0.00294 2.96310 D45 0.98526 0.00002 -0.00189 -0.00080 -0.00269 0.98256 D46 -1.06520 0.00001 0.00037 -0.00024 0.00015 -1.06506 D47 0.88363 0.00003 0.00040 -0.00013 0.00028 0.88391 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.011699 0.001800 NO RMS Displacement 0.002395 0.001200 NO Predicted change in Energy=-1.201773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868753 0.141357 -1.856427 2 6 0 -2.464465 0.124683 -1.886732 3 6 0 -1.754906 1.336431 -1.808069 4 6 0 -2.427433 2.551781 -1.696326 5 6 0 -3.827017 2.570253 -1.665842 6 6 0 -4.539338 1.375449 -1.745147 7 1 0 -0.665491 1.326401 -1.836847 8 1 0 -1.867594 3.483017 -1.635524 9 1 0 -4.357657 3.517304 -1.582200 10 1 0 -5.627758 1.396463 -1.723557 11 6 0 -1.645711 -1.129391 -2.037406 12 1 0 -0.859351 -1.205706 -1.256148 13 1 0 -1.171934 -1.166863 -3.042634 14 6 0 -4.694807 -1.098035 -1.911191 15 1 0 -4.985401 -1.398200 -0.883289 16 1 0 -5.640641 -0.919878 -2.460395 17 8 0 -2.373872 -2.342610 -1.851566 18 16 0 -3.837910 -2.515582 -2.672427 19 8 0 -3.650347 -2.209148 -4.091602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404714 0.000000 3 C 2.428762 1.406411 0.000000 4 C 2.813037 2.434836 1.393504 0.000000 5 C 2.436719 2.808230 2.415821 1.400038 0.000000 6 C 1.408918 2.426842 2.785417 2.417909 1.393287 7 H 3.415494 2.164006 1.089842 2.150754 3.401715 8 H 3.901298 3.420200 2.156456 1.088263 2.161804 9 H 3.422170 3.897024 3.403166 2.161256 1.088798 10 H 2.164958 3.413279 3.874239 3.402584 2.150298 11 C 2.566996 1.505245 2.478870 3.778684 4.310861 12 H 3.351330 2.178064 2.751199 4.095283 4.820037 13 H 3.223563 2.162137 2.851401 4.149354 4.786550 14 C 1.490456 2.543632 3.818413 4.302128 3.777512 15 H 2.136384 3.111461 4.332381 4.775623 4.207477 16 H 2.151879 3.392387 4.540418 4.791755 4.012675 17 O 2.899101 2.469207 3.730999 4.897145 5.126632 18 S 2.779592 3.078095 4.463633 5.349802 5.184501 19 O 3.250936 3.422650 4.623672 5.468025 5.362667 6 7 8 9 10 6 C 0.000000 7 H 3.875243 0.000000 8 H 3.404714 2.477212 0.000000 9 H 2.155715 4.300814 2.490870 0.000000 10 H 1.088836 4.964055 4.301196 2.476107 0.000000 11 C 3.838322 2.651786 4.635197 5.399412 4.726006 12 H 4.521480 2.605064 4.810884 5.886534 5.452289 13 H 4.414321 2.815453 4.907677 5.850054 5.307068 14 C 2.483921 4.703063 5.390284 4.639317 2.669854 15 H 2.938520 5.195609 5.840621 5.004470 2.988112 16 H 2.644423 5.494242 5.856772 4.701687 2.430747 17 O 4.304014 4.047274 5.851575 6.192460 4.958309 18 S 4.061030 5.052056 6.398476 6.152597 4.405451 19 O 4.375556 5.147173 6.450679 6.292030 4.745336 11 12 13 14 15 11 C 0.000000 12 H 1.111103 0.000000 13 H 1.111914 1.814042 0.000000 14 C 3.051868 3.892479 3.700747 0.000000 15 H 3.543695 4.147332 4.388486 1.109561 0.000000 16 H 4.022721 4.938890 4.513241 1.108137 1.773525 17 O 1.427115 1.985157 2.060504 2.634248 2.941012 18 S 2.670302 3.548723 3.010568 1.822962 2.401310 19 O 3.066620 4.103212 2.886038 2.660763 3.568371 16 17 18 19 16 H 0.000000 17 O 3.614778 0.000000 18 S 2.416829 1.687347 0.000000 19 O 2.878250 2.581659 1.463946 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 -0.558948 -0.652272 0.244942 2 6 0 -0.662480 0.741169 0.100633 3 6 0 -1.917547 1.319783 -0.160145 4 6 0 -3.059096 0.528563 -0.272810 5 6 0 -2.957771 -0.860393 -0.129136 6 6 0 -1.718696 -1.443609 0.127378 7 1 0 -1.999433 2.400149 -0.277870 8 1 0 -4.025019 0.987679 -0.474110 9 1 0 -3.845909 -1.483682 -0.219702 10 1 0 -1.645832 -2.524607 0.235536 11 6 0 0.512518 1.679276 0.172033 12 1 0 0.330973 2.515580 0.880683 13 1 0 0.743216 2.091966 -0.834355 14 6 0 0.727747 -1.342052 0.545068 15 1 0 0.801838 -1.535273 1.635160 16 1 0 0.770395 -2.333366 0.051667 17 8 0 1.708269 1.098536 0.691242 18 16 0 2.201557 -0.385857 0.058481 19 8 0 2.223043 -0.319477 -1.403802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481632 0.7370981 0.6157887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1294301791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000239 0.000172 -0.000041 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082342504E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 -0.000024796 -0.000012005 0.000001874 2 6 0.000036750 0.000027959 0.000008814 3 6 -0.000014457 0.000004765 0.000001105 4 6 -0.000009969 -0.000014193 -0.000005601 5 6 0.000007377 -0.000019147 0.000004451 6 6 0.000008915 0.000015241 0.000005336 7 1 -0.000004933 -0.000000999 0.000003180 8 1 -0.000002548 -0.000001433 0.000001627 9 1 0.000002179 -0.000000200 -0.000004705 10 1 0.000002652 -0.000000743 -0.000005631 11 6 0.000006066 0.000007119 0.000005660 12 1 -0.000004638 0.000002831 -0.000008395 13 1 0.000002011 -0.000006034 -0.000002697 14 6 -0.000005571 0.000027565 -0.000014349 15 1 -0.000005000 -0.000000822 0.000001102 16 1 0.000000550 -0.000008531 0.000006969 17 8 -0.000007774 -0.000024071 -0.000025128 18 16 0.000006554 -0.000002208 0.000040030 19 8 0.000006632 0.000004906 -0.000013640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040030 RMS 0.000012579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024052 RMS 0.000006688 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 25 26 27 28 29 30 DE= -1.66D-07 DEPred=-1.20D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.60D-02 DXMaxT set to 5.58D-01 ITU= 0 1 1 1 1 1 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00344 0.01145 0.01423 0.01502 Eigenvalues --- 0.02138 0.02150 0.02151 0.02159 0.02166 Eigenvalues --- 0.02209 0.03953 0.04830 0.05293 0.06875 Eigenvalues --- 0.07344 0.09053 0.11051 0.11452 0.12359 Eigenvalues --- 0.12855 0.15980 0.16002 0.16007 0.16014 Eigenvalues --- 0.17739 0.19687 0.21970 0.22156 0.22935 Eigenvalues --- 0.23837 0.24920 0.28785 0.30670 0.33671 Eigenvalues --- 0.33714 0.33723 0.33764 0.33986 0.35430 Eigenvalues --- 0.36976 0.37242 0.38354 0.40278 0.43875 Eigenvalues --- 0.45018 0.46446 0.47199 0.49324 0.58062 Eigenvalues --- 0.82059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.28098936D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25147 -0.18494 -0.13569 0.11604 -0.04688 Iteration 1 RMS(Cart)= 0.00089407 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65452 0.00002 0.00001 0.00002 0.00002 2.65455 R2 2.66247 -0.00001 0.00003 -0.00002 0.00001 2.66248 R3 2.81655 -0.00001 -0.00002 -0.00002 -0.00004 2.81651 R4 2.65773 -0.00002 -0.00001 -0.00002 -0.00004 2.65770 R5 2.84450 0.00001 -0.00002 0.00004 0.00002 2.84452 R6 2.63334 -0.00002 0.00000 -0.00004 -0.00004 2.63331 R7 2.05950 -0.00001 -0.00001 -0.00001 -0.00002 2.05949 R8 2.64569 -0.00002 0.00000 -0.00004 -0.00004 2.64565 R9 2.05652 0.00000 0.00000 -0.00001 0.00000 2.05652 R10 2.63293 -0.00002 0.00000 -0.00005 -0.00005 2.63288 R11 2.05753 0.00000 0.00000 -0.00001 0.00000 2.05753 R12 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05759 R13 2.09968 -0.00001 -0.00001 -0.00002 -0.00003 2.09965 R14 2.10121 0.00000 0.00003 0.00001 0.00004 2.10125 R15 2.69686 0.00001 -0.00005 0.00006 0.00002 2.69687 R16 2.09677 0.00000 0.00007 -0.00003 0.00004 2.09681 R17 2.09407 -0.00001 -0.00003 0.00002 -0.00001 2.09406 R18 3.44490 0.00000 0.00002 0.00002 0.00003 3.44493 R19 3.18862 -0.00002 -0.00001 -0.00010 -0.00010 3.18852 R20 2.76646 0.00002 -0.00003 0.00005 0.00002 2.76648 A1 2.08050 0.00000 -0.00003 -0.00001 -0.00004 2.08045 A2 2.14528 0.00001 0.00011 0.00006 0.00016 2.14543 A3 2.05724 0.00000 -0.00008 -0.00004 -0.00011 2.05712 A4 2.08625 -0.00001 0.00003 -0.00002 0.00002 2.08627 A5 2.16014 -0.00001 -0.00005 -0.00001 -0.00007 2.16007 A6 2.03644 0.00001 0.00002 0.00003 0.00005 2.03649 A7 2.10881 0.00000 -0.00001 0.00001 0.00000 2.10881 A8 2.08853 0.00000 0.00000 0.00000 -0.00001 2.08853 A9 2.08584 0.00000 0.00002 -0.00001 0.00001 2.08585 A10 2.08945 0.00001 0.00000 0.00001 0.00001 2.08946 A11 2.09730 0.00000 0.00000 0.00000 0.00001 2.09731 A12 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09641 A13 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A14 2.09480 0.00000 0.00000 -0.00001 -0.00002 2.09479 A15 2.09568 0.00000 0.00000 0.00001 0.00001 2.09568 A16 2.10865 0.00000 0.00001 0.00001 0.00001 2.10867 A17 2.08776 0.00000 -0.00001 -0.00001 -0.00002 2.08775 A18 2.08676 0.00000 0.00000 0.00000 0.00000 2.08677 A19 1.95174 0.00000 0.00004 0.00000 0.00003 1.95178 A20 1.92873 0.00000 -0.00008 0.00008 0.00000 1.92873 A21 2.00171 0.00000 -0.00006 0.00000 -0.00007 2.00163 A22 1.90901 0.00000 0.00003 -0.00004 -0.00001 1.90900 A23 1.78355 0.00000 0.00004 -0.00003 0.00001 1.78356 A24 1.88229 0.00000 0.00006 -0.00002 0.00004 1.88233 A25 1.91354 0.00000 0.00000 0.00000 0.00000 1.91354 A26 1.93647 0.00001 0.00001 0.00000 0.00001 1.93648 A27 1.98389 -0.00001 0.00024 0.00006 0.00029 1.98418 A28 1.85364 0.00000 -0.00011 -0.00002 -0.00013 1.85351 A29 1.87506 0.00000 -0.00010 0.00002 -0.00008 1.87499 A30 1.89575 0.00000 -0.00007 -0.00007 -0.00013 1.89562 A31 2.05613 0.00000 -0.00012 0.00005 -0.00008 2.05605 A32 1.69611 0.00002 0.00018 0.00015 0.00033 1.69644 A33 1.87787 -0.00001 0.00002 -0.00014 -0.00012 1.87775 A34 1.91663 -0.00001 -0.00014 -0.00008 -0.00021 1.91641 D1 -0.00192 0.00000 0.00004 0.00005 0.00009 -0.00184 D2 -3.11390 0.00001 0.00006 0.00018 0.00024 -3.11367 D3 -3.12277 0.00000 0.00007 0.00004 0.00011 -3.12266 D4 0.04843 0.00001 0.00009 0.00017 0.00026 0.04869 D5 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D6 3.13892 0.00000 0.00000 -0.00013 -0.00013 3.13879 D7 3.12217 0.00000 -0.00002 -0.00002 -0.00004 3.12212 D8 -0.02237 0.00000 -0.00003 -0.00012 -0.00015 -0.02252 D9 1.69248 0.00000 0.00106 0.00031 0.00137 1.69385 D10 -2.54874 0.00000 0.00093 0.00029 0.00122 -2.54752 D11 -0.40620 0.00001 0.00103 0.00025 0.00127 -0.40493 D12 -1.42862 0.00000 0.00109 0.00030 0.00139 -1.42723 D13 0.61334 0.00000 0.00096 0.00028 0.00124 0.61458 D14 2.75587 0.00000 0.00106 0.00024 0.00130 2.75717 D15 0.00353 0.00000 -0.00005 -0.00005 -0.00010 0.00343 D16 -3.13581 0.00000 -0.00006 -0.00003 -0.00009 -3.13590 D17 3.11758 -0.00001 -0.00007 -0.00017 -0.00024 3.11733 D18 -0.02177 -0.00001 -0.00008 -0.00015 -0.00023 -0.02200 D19 -2.25290 -0.00001 -0.00119 -0.00029 -0.00148 -2.25438 D20 1.89922 -0.00001 -0.00119 -0.00030 -0.00149 1.89773 D21 -0.23266 0.00000 -0.00116 -0.00033 -0.00148 -0.23414 D22 0.91753 0.00000 -0.00117 -0.00016 -0.00133 0.91620 D23 -1.21354 0.00000 -0.00117 -0.00017 -0.00134 -1.21488 D24 2.93777 0.00000 -0.00114 -0.00020 -0.00134 2.93643 D25 -0.00343 0.00000 0.00001 0.00003 0.00005 -0.00338 D26 3.14086 0.00000 0.00005 0.00000 0.00004 3.14090 D27 3.13592 0.00000 0.00002 0.00002 0.00004 3.13596 D28 -0.00298 0.00000 0.00005 -0.00002 0.00003 -0.00295 D29 0.00173 0.00000 0.00003 -0.00002 0.00001 0.00174 D30 -3.13782 0.00000 -0.00001 0.00011 0.00009 -3.13773 D31 3.14063 0.00000 0.00000 0.00002 0.00002 3.14065 D32 0.00108 0.00000 -0.00005 0.00015 0.00010 0.00118 D33 -0.00016 0.00000 -0.00004 0.00002 -0.00002 -0.00019 D34 -3.13881 0.00000 -0.00003 0.00011 0.00008 -3.13873 D35 3.13938 0.00000 0.00000 -0.00011 -0.00010 3.13928 D36 0.00073 0.00000 0.00001 -0.00001 0.00000 0.00073 D37 0.84618 -0.00001 0.00094 0.00007 0.00100 0.84718 D38 2.96144 0.00000 0.00097 0.00004 0.00101 2.96245 D39 -1.31069 -0.00001 0.00104 -0.00002 0.00102 -1.30967 D40 0.79835 0.00000 -0.00102 -0.00039 -0.00141 0.79694 D41 -1.18219 0.00000 -0.00095 -0.00033 -0.00127 -1.18346 D42 -1.32193 0.00000 -0.00110 -0.00044 -0.00154 -1.32346 D43 2.98072 0.00000 -0.00103 -0.00038 -0.00140 2.97932 D44 2.96310 0.00000 -0.00089 -0.00039 -0.00129 2.96181 D45 0.98256 0.00001 -0.00082 -0.00033 -0.00115 0.98141 D46 -1.06506 0.00001 0.00011 0.00026 0.00037 -1.06468 D47 0.88391 0.00000 0.00018 0.00015 0.00033 0.88424 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004154 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-2.555422D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868683 0.141453 -1.856573 2 6 0 -2.464380 0.124837 -1.886809 3 6 0 -1.754855 1.336556 -1.807756 4 6 0 -2.427406 2.551852 -1.695811 5 6 0 -3.826974 2.570300 -1.665456 6 6 0 -4.539269 1.375529 -1.745072 7 1 0 -0.665445 1.326539 -1.836398 8 1 0 -1.867599 3.483088 -1.634745 9 1 0 -4.357620 3.517340 -1.581744 10 1 0 -5.627688 1.396537 -1.723657 11 6 0 -1.645667 -1.129212 -2.038000 12 1 0 -0.858378 -1.205196 -1.257672 13 1 0 -1.173076 -1.167005 -3.043796 14 6 0 -4.694870 -1.097812 -1.911596 15 1 0 -4.986734 -1.397339 -0.883845 16 1 0 -5.640091 -0.919788 -2.461884 17 8 0 -2.373568 -2.342394 -1.850833 18 16 0 -3.837792 -2.516214 -2.671075 19 8 0 -3.650289 -2.211346 -4.090607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404726 0.000000 3 C 2.428770 1.406392 0.000000 4 C 2.813032 2.434800 1.393485 0.000000 5 C 2.436711 2.808192 2.415791 1.400018 0.000000 6 C 1.408923 2.426826 2.785392 2.417877 1.393262 7 H 3.415490 2.163977 1.089833 2.150735 3.401680 8 H 3.901290 3.420165 2.156442 1.088261 2.161775 9 H 3.422163 3.896986 3.403129 2.161228 1.088797 10 H 2.164949 3.413262 3.874210 3.402548 2.150274 11 C 2.566964 1.505254 2.478901 3.778683 4.310832 12 H 3.351728 2.178082 2.750775 4.095024 4.820084 13 H 3.223020 2.162161 2.852031 4.149736 4.786485 14 C 1.490433 2.543732 3.818458 4.302093 3.777416 15 H 2.136381 3.112110 4.332763 4.775517 4.206913 16 H 2.151865 3.392211 4.540268 4.791712 4.012780 17 O 2.899121 2.469164 3.730863 4.896997 5.126530 18 S 2.779849 3.078390 4.464054 5.350292 5.184979 19 O 3.251810 3.423574 4.625115 5.469785 5.364393 6 7 8 9 10 6 C 0.000000 7 H 3.875210 0.000000 8 H 3.404672 2.477204 0.000000 9 H 2.155696 4.300769 2.490820 0.000000 10 H 1.088832 4.964017 4.301147 2.476089 0.000000 11 C 3.838290 2.651829 4.635211 5.399380 4.725962 12 H 4.521799 2.604194 4.810479 5.886600 5.452749 13 H 4.413889 2.816605 4.908274 5.849958 5.306419 14 C 2.483820 4.703127 5.390246 4.639199 2.669691 15 H 2.937812 5.196192 5.840498 5.003690 2.986947 16 H 2.644638 5.494026 5.856720 4.701860 2.431151 17 O 4.303999 4.047094 5.851405 6.192363 4.958335 18 S 4.061430 5.052447 6.399004 6.153100 4.405786 19 O 4.376927 5.148532 6.452582 6.293850 4.746513 11 12 13 14 15 11 C 0.000000 12 H 1.111085 0.000000 13 H 1.111934 1.814038 0.000000 14 C 3.051983 3.893304 3.699959 0.000000 15 H 3.544954 4.149698 4.388899 1.109583 0.000000 16 H 4.022308 4.939268 4.511537 1.108130 1.773453 17 O 1.427123 1.985160 2.060554 2.634601 2.942250 18 S 2.670199 3.548715 3.009982 1.822980 2.401279 19 O 3.066385 4.102759 2.884969 2.660676 3.568196 16 17 18 19 16 H 0.000000 17 O 3.614881 0.000000 18 S 2.416738 1.687294 0.000000 19 O 2.877529 2.581430 1.463958 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 -0.559108 -0.652360 0.244332 2 6 0 -0.662705 0.741116 0.100286 3 6 0 -1.917851 1.319781 -0.159895 4 6 0 -3.059417 0.528591 -0.272348 5 6 0 -2.958047 -0.860376 -0.129004 6 6 0 -1.718918 -1.443647 0.126990 7 1 0 -1.999775 2.400167 -0.277328 8 1 0 -4.025412 0.987736 -0.473226 9 1 0 -3.846210 -1.483639 -0.219499 10 1 0 -1.646014 -2.524671 0.234818 11 6 0 0.512417 1.679118 0.171198 12 1 0 0.330771 2.516154 0.878930 13 1 0 0.743571 2.090772 -0.835532 14 6 0 0.727556 -1.342366 0.543961 15 1 0 0.801286 -1.537083 1.633834 16 1 0 0.770467 -2.333054 0.049341 17 8 0 1.707838 1.098620 0.691460 18 16 0 2.201729 -0.385745 0.059248 19 8 0 2.224674 -0.319071 -1.403012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487005 0.7369601 0.6156426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1242052124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000060 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082646460E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.000009926 -0.000003572 0.000000451 2 6 0.000014629 -0.000004555 0.000000161 3 6 -0.000000946 -0.000003039 -0.000000397 4 6 0.000001332 0.000005097 -0.000000697 5 6 -0.000001140 0.000003108 0.000000416 6 6 -0.000003867 -0.000000920 -0.000000035 7 1 0.000001422 -0.000000426 0.000001975 8 1 0.000000345 0.000000996 0.000001943 9 1 -0.000000247 0.000001741 -0.000001142 10 1 -0.000001078 -0.000000414 -0.000001175 11 6 0.000008029 0.000010000 -0.000003149 12 1 -0.000000993 -0.000000207 -0.000004147 13 1 -0.000000892 -0.000002621 0.000004450 14 6 -0.000002950 -0.000008678 0.000003748 15 1 0.000001717 0.000004324 -0.000002494 16 1 -0.000004055 0.000001324 -0.000002523 17 8 -0.000004217 -0.000010391 -0.000004001 18 16 0.000001888 0.000004175 0.000025709 19 8 0.000000950 0.000004056 -0.000019092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025709 RMS 0.000005932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019478 RMS 0.000003333 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 Swapping is turned off. Update second derivatives using D2CorX and points 23 25 26 27 28 29 30 31 DE= -3.04D-08 DEPred=-2.56D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.09D-03 DXMaxT set to 5.58D-01 ITU= 0 0 1 1 1 1 1 0 0 -1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00319 0.00906 0.01419 0.01490 Eigenvalues --- 0.02107 0.02151 0.02153 0.02159 0.02169 Eigenvalues --- 0.02224 0.03918 0.04935 0.05476 0.06882 Eigenvalues --- 0.07366 0.09344 0.11136 0.11352 0.12401 Eigenvalues --- 0.12807 0.15940 0.16002 0.16008 0.16011 Eigenvalues --- 0.17463 0.19148 0.21994 0.22229 0.22893 Eigenvalues --- 0.24180 0.24824 0.28843 0.30464 0.33511 Eigenvalues --- 0.33709 0.33721 0.33736 0.33831 0.35698 Eigenvalues --- 0.37032 0.37175 0.38468 0.40176 0.43915 Eigenvalues --- 0.44414 0.46253 0.47423 0.48899 0.59521 Eigenvalues --- 0.82480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.94127795D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.30160 -0.24709 -0.10592 0.05731 -0.00590 Iteration 1 RMS(Cart)= 0.00035159 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65455 0.00001 0.00001 0.00002 0.00003 2.65457 R2 2.66248 0.00000 0.00000 0.00001 0.00002 2.66249 R3 2.81651 0.00000 -0.00001 0.00000 -0.00001 2.81650 R4 2.65770 0.00000 0.00000 0.00000 0.00000 2.65769 R5 2.84452 0.00000 0.00002 -0.00003 -0.00001 2.84451 R6 2.63331 0.00001 -0.00001 0.00002 0.00001 2.63332 R7 2.05949 0.00000 -0.00001 0.00001 0.00000 2.05949 R8 2.64565 0.00000 -0.00001 0.00001 0.00001 2.64566 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.63288 0.00001 -0.00001 0.00002 0.00001 2.63289 R11 2.05753 0.00000 0.00000 0.00000 0.00001 2.05753 R12 2.05759 0.00000 0.00000 0.00001 0.00000 2.05760 R13 2.09965 0.00000 -0.00001 0.00000 -0.00002 2.09963 R14 2.10125 0.00000 0.00001 -0.00002 0.00000 2.10125 R15 2.69687 0.00001 0.00002 0.00001 0.00003 2.69690 R16 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 R17 2.09406 0.00000 0.00001 0.00001 0.00002 2.09409 R18 3.44493 0.00000 -0.00002 0.00000 -0.00002 3.44491 R19 3.18852 0.00000 0.00002 -0.00004 -0.00002 3.18850 R20 2.76648 0.00002 0.00002 0.00002 0.00004 2.76652 A1 2.08045 0.00000 -0.00001 0.00000 -0.00001 2.08044 A2 2.14543 0.00000 0.00005 0.00000 0.00005 2.14549 A3 2.05712 0.00000 -0.00004 -0.00001 -0.00005 2.05707 A4 2.08627 0.00000 0.00001 -0.00001 0.00000 2.08627 A5 2.16007 0.00000 -0.00003 0.00002 -0.00001 2.16006 A6 2.03649 0.00000 0.00003 -0.00001 0.00002 2.03650 A7 2.10881 0.00000 0.00000 0.00001 0.00001 2.10882 A8 2.08853 0.00000 -0.00001 0.00000 -0.00001 2.08852 A9 2.08585 0.00000 0.00001 -0.00001 0.00000 2.08585 A10 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 A11 2.09731 0.00000 0.00001 0.00000 0.00001 2.09732 A12 2.09641 0.00000 -0.00001 0.00000 0.00000 2.09641 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09479 0.00000 -0.00001 0.00000 -0.00001 2.09478 A15 2.09568 0.00000 0.00001 0.00000 0.00001 2.09569 A16 2.10867 0.00000 0.00001 0.00000 0.00001 2.10867 A17 2.08775 0.00000 -0.00001 0.00000 -0.00001 2.08774 A18 2.08677 0.00000 0.00001 0.00000 0.00000 2.08677 A19 1.95178 0.00000 0.00001 0.00003 0.00004 1.95181 A20 1.92873 0.00000 0.00000 0.00000 0.00001 1.92874 A21 2.00163 0.00000 -0.00003 -0.00001 -0.00005 2.00159 A22 1.90900 0.00000 -0.00002 0.00000 -0.00002 1.90898 A23 1.78356 0.00000 0.00000 0.00001 0.00001 1.78358 A24 1.88233 0.00000 0.00004 -0.00003 0.00001 1.88234 A25 1.91354 0.00000 -0.00001 -0.00002 -0.00003 1.91351 A26 1.93648 0.00000 0.00000 -0.00002 -0.00001 1.93647 A27 1.98418 0.00000 0.00008 0.00000 0.00007 1.98425 A28 1.85351 0.00000 -0.00003 0.00001 -0.00003 1.85349 A29 1.87499 0.00000 0.00000 0.00002 0.00002 1.87501 A30 1.89562 0.00000 -0.00005 0.00001 -0.00003 1.89559 A31 2.05605 0.00000 -0.00008 0.00004 -0.00004 2.05601 A32 1.69644 0.00001 0.00009 0.00005 0.00014 1.69658 A33 1.87775 0.00000 -0.00004 0.00000 -0.00004 1.87771 A34 1.91641 0.00000 -0.00005 0.00001 -0.00004 1.91637 D1 -0.00184 0.00000 0.00008 0.00007 0.00015 -0.00169 D2 -3.11367 0.00000 0.00015 0.00005 0.00020 -3.11347 D3 -3.12266 0.00000 0.00012 0.00008 0.00020 -3.12247 D4 0.04869 0.00000 0.00019 0.00006 0.00025 0.04894 D5 0.00024 0.00000 -0.00004 -0.00003 -0.00008 0.00017 D6 3.13879 0.00000 -0.00005 -0.00003 -0.00008 3.13871 D7 3.12212 0.00000 -0.00008 -0.00004 -0.00012 3.12200 D8 -0.02252 0.00000 -0.00009 -0.00004 -0.00013 -0.02265 D9 1.69385 0.00000 0.00036 0.00003 0.00040 1.69425 D10 -2.54752 0.00000 0.00032 0.00002 0.00034 -2.54718 D11 -0.40493 0.00000 0.00032 0.00002 0.00034 -0.40459 D12 -1.42723 0.00000 0.00041 0.00004 0.00045 -1.42679 D13 0.61458 0.00000 0.00036 0.00003 0.00039 0.61497 D14 2.75717 0.00000 0.00036 0.00003 0.00039 2.75756 D15 0.00343 0.00000 -0.00006 -0.00004 -0.00010 0.00333 D16 -3.13590 0.00000 -0.00007 -0.00006 -0.00013 -3.13603 D17 3.11733 0.00000 -0.00013 -0.00002 -0.00015 3.11718 D18 -0.02200 0.00000 -0.00013 -0.00004 -0.00018 -0.02218 D19 -2.25438 0.00000 -0.00058 -0.00007 -0.00065 -2.25503 D20 1.89773 0.00000 -0.00057 -0.00008 -0.00065 1.89708 D21 -0.23414 0.00000 -0.00060 -0.00004 -0.00064 -0.23478 D22 0.91620 0.00000 -0.00052 -0.00008 -0.00060 0.91560 D23 -1.21488 0.00000 -0.00050 -0.00010 -0.00060 -1.21548 D24 2.93643 0.00000 -0.00053 -0.00006 -0.00059 2.93585 D25 -0.00338 0.00000 0.00001 -0.00003 -0.00002 -0.00340 D26 3.14090 0.00000 0.00000 -0.00002 -0.00003 3.14087 D27 3.13596 0.00000 0.00002 -0.00001 0.00001 3.13597 D28 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D29 0.00174 0.00000 0.00002 0.00006 0.00009 0.00183 D30 -3.13773 0.00000 0.00004 0.00003 0.00007 -3.13766 D31 3.14065 0.00000 0.00004 0.00006 0.00010 3.14074 D32 0.00118 0.00000 0.00006 0.00002 0.00008 0.00126 D33 -0.00019 0.00000 -0.00001 -0.00003 -0.00004 -0.00023 D34 -3.13873 0.00000 0.00000 -0.00004 -0.00003 -3.13877 D35 3.13928 0.00000 -0.00003 0.00001 -0.00002 3.13926 D36 0.00073 0.00000 -0.00002 0.00000 -0.00001 0.00072 D37 0.84718 0.00000 0.00041 -0.00004 0.00038 0.84756 D38 2.96245 0.00000 0.00041 0.00000 0.00040 2.96286 D39 -1.30967 0.00000 0.00040 -0.00001 0.00039 -1.30928 D40 0.79694 0.00000 -0.00038 -0.00008 -0.00046 0.79648 D41 -1.18346 0.00000 -0.00035 -0.00010 -0.00045 -1.18392 D42 -1.32346 0.00000 -0.00042 -0.00007 -0.00048 -1.32395 D43 2.97932 0.00000 -0.00039 -0.00009 -0.00048 2.97884 D44 2.96181 0.00000 -0.00035 -0.00009 -0.00045 2.96137 D45 0.98141 0.00000 -0.00033 -0.00012 -0.00044 0.98097 D46 -1.06468 0.00000 0.00005 0.00008 0.00012 -1.06456 D47 0.88424 0.00000 0.00003 0.00009 0.00013 0.88437 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001515 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-4.488023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5053 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R18 R(14,18) 1.823 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2012 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.9243 -DE/DX = 0.0 ! ! A3 A(6,1,14) 117.8643 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5345 -DE/DX = 0.0 ! ! A5 A(1,2,11) 123.7628 -DE/DX = 0.0 ! ! A6 A(3,2,11) 116.6822 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8259 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6637 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.5103 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7171 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.1671 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1157 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9035 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0225 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0739 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8177 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.6191 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.563 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.8285 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.5081 -DE/DX = 0.0 ! ! A21 A(2,11,17) 114.6852 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.3776 -DE/DX = 0.0 ! ! A23 A(12,11,17) 102.1906 -DE/DX = 0.0 ! ! A24 A(13,11,17) 107.8495 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.6376 -DE/DX = 0.0 ! ! A26 A(1,14,16) 110.9521 -DE/DX = 0.0 ! ! A27 A(1,14,18) 113.6851 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1985 -DE/DX = 0.0 ! ! A29 A(15,14,18) 107.4289 -DE/DX = 0.0 ! ! A30 A(16,14,18) 108.6113 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.803 -DE/DX = 0.0 ! ! A32 A(14,18,17) 97.1989 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.5871 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8024 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1053 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.3999 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.9155 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 2.7899 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.014 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8394 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 178.8843 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) -1.2903 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 97.0507 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -145.962 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -23.2007 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -81.7745 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 35.2128 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 157.9741 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1968 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.6738 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.6101 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -1.2605 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -129.1663 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 108.7318 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -13.4154 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 52.4943 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -69.6076 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 168.2452 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.1937 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.9602 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.6771 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.169 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0997 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7784 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9458 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0677 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0107 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.8362 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.8674 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0419 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) 48.5401 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 169.7359 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -75.0387 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 45.6612 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -67.8075 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -75.8289 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 170.7024 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 169.6995 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 56.2307 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -61.0017 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 50.6632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868683 0.141453 -1.856573 2 6 0 -2.464380 0.124837 -1.886809 3 6 0 -1.754855 1.336556 -1.807756 4 6 0 -2.427406 2.551852 -1.695811 5 6 0 -3.826974 2.570300 -1.665456 6 6 0 -4.539269 1.375529 -1.745072 7 1 0 -0.665445 1.326539 -1.836398 8 1 0 -1.867599 3.483088 -1.634745 9 1 0 -4.357620 3.517340 -1.581744 10 1 0 -5.627688 1.396537 -1.723657 11 6 0 -1.645667 -1.129212 -2.038000 12 1 0 -0.858378 -1.205196 -1.257672 13 1 0 -1.173076 -1.167005 -3.043796 14 6 0 -4.694870 -1.097812 -1.911596 15 1 0 -4.986734 -1.397339 -0.883845 16 1 0 -5.640091 -0.919788 -2.461884 17 8 0 -2.373568 -2.342394 -1.850833 18 16 0 -3.837792 -2.516214 -2.671075 19 8 0 -3.650289 -2.211346 -4.090607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404726 0.000000 3 C 2.428770 1.406392 0.000000 4 C 2.813032 2.434800 1.393485 0.000000 5 C 2.436711 2.808192 2.415791 1.400018 0.000000 6 C 1.408923 2.426826 2.785392 2.417877 1.393262 7 H 3.415490 2.163977 1.089833 2.150735 3.401680 8 H 3.901290 3.420165 2.156442 1.088261 2.161775 9 H 3.422163 3.896986 3.403129 2.161228 1.088797 10 H 2.164949 3.413262 3.874210 3.402548 2.150274 11 C 2.566964 1.505254 2.478901 3.778683 4.310832 12 H 3.351728 2.178082 2.750775 4.095024 4.820084 13 H 3.223020 2.162161 2.852031 4.149736 4.786485 14 C 1.490433 2.543732 3.818458 4.302093 3.777416 15 H 2.136381 3.112110 4.332763 4.775517 4.206913 16 H 2.151865 3.392211 4.540268 4.791712 4.012780 17 O 2.899121 2.469164 3.730863 4.896997 5.126530 18 S 2.779849 3.078390 4.464054 5.350292 5.184979 19 O 3.251810 3.423574 4.625115 5.469785 5.364393 6 7 8 9 10 6 C 0.000000 7 H 3.875210 0.000000 8 H 3.404672 2.477204 0.000000 9 H 2.155696 4.300769 2.490820 0.000000 10 H 1.088832 4.964017 4.301147 2.476089 0.000000 11 C 3.838290 2.651829 4.635211 5.399380 4.725962 12 H 4.521799 2.604194 4.810479 5.886600 5.452749 13 H 4.413889 2.816605 4.908274 5.849958 5.306419 14 C 2.483820 4.703127 5.390246 4.639199 2.669691 15 H 2.937812 5.196192 5.840498 5.003690 2.986947 16 H 2.644638 5.494026 5.856720 4.701860 2.431151 17 O 4.303999 4.047094 5.851405 6.192363 4.958335 18 S 4.061430 5.052447 6.399004 6.153100 4.405786 19 O 4.376927 5.148532 6.452582 6.293850 4.746513 11 12 13 14 15 11 C 0.000000 12 H 1.111085 0.000000 13 H 1.111934 1.814038 0.000000 14 C 3.051983 3.893304 3.699959 0.000000 15 H 3.544954 4.149698 4.388899 1.109583 0.000000 16 H 4.022308 4.939268 4.511537 1.108130 1.773453 17 O 1.427123 1.985160 2.060554 2.634601 2.942250 18 S 2.670199 3.548715 3.009982 1.822980 2.401279 19 O 3.066385 4.102759 2.884969 2.660676 3.568196 16 17 18 19 16 H 0.000000 17 O 3.614881 0.000000 18 S 2.416738 1.687294 0.000000 19 O 2.877529 2.581430 1.463958 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 -0.559108 -0.652360 0.244332 2 6 0 -0.662705 0.741116 0.100286 3 6 0 -1.917851 1.319781 -0.159895 4 6 0 -3.059417 0.528591 -0.272348 5 6 0 -2.958047 -0.860376 -0.129004 6 6 0 -1.718918 -1.443647 0.126990 7 1 0 -1.999775 2.400167 -0.277328 8 1 0 -4.025412 0.987736 -0.473226 9 1 0 -3.846210 -1.483639 -0.219499 10 1 0 -1.646014 -2.524671 0.234818 11 6 0 0.512417 1.679118 0.171198 12 1 0 0.330771 2.516154 0.878930 13 1 0 0.743571 2.090772 -0.835532 14 6 0 0.727556 -1.342366 0.543961 15 1 0 0.801286 -1.537083 1.633834 16 1 0 0.770467 -2.333054 0.049341 17 8 0 1.707838 1.098620 0.691460 18 16 0 2.201729 -0.385745 0.059248 19 8 0 2.224674 -0.319071 -1.403012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487005 0.7369601 0.6156426 ********************************************************************** 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 -- -1.16461 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01028 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20043 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158015 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201217 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850819 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854402 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847930 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.852908 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606974 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805159 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807134 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572278 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784069 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691562 Mulliken charges: 1 1 C 0.103059 2 C -0.092861 3 C -0.142138 4 C -0.158015 5 C -0.119042 6 C -0.201217 7 H 0.147640 8 H 0.149181 9 H 0.145598 10 H 0.152070 11 C -0.019413 12 H 0.155221 13 H 0.147092 14 C -0.606974 15 H 0.194841 16 H 0.192866 17 O -0.572278 18 S 1.215931 19 O -0.691562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103059 2 C -0.092861 3 C 0.005501 4 C -0.008834 5 C 0.026556 6 C -0.049147 11 C 0.282901 14 C -0.219266 17 O -0.572278 18 S 1.215931 19 O -0.691562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4413 Y= -0.9233 Z= 2.6671 Tot= 3.1691 N-N= 3.431242052124D+02 E-N=-6.145789675239D+02 KE=-3.440792893228D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|OHC15|23-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-3.8686827409,0.1414532214,-1.8565732253|C,-2.4643 801015,0.124837128,-1.8868086969|C,-1.7548549539,1.3365559315,-1.80775 59301|C,-2.4274058717,2.5518522063,-1.6958111584|C,-3.8269736041,2.570 2995269,-1.6654558952|C,-4.5392691049,1.3755294755,-1.7450724165|H,-0. 66544487,1.3265392587,-1.8363980613|H,-1.867599204,3.4830876143,-1.634 744671|H,-4.357619969,3.5173399974,-1.5817438965|H,-5.6276880671,1.396 5372819,-1.7236568024|C,-1.6456673085,-1.1292124124,-2.0380000879|H,-0 .8583778426,-1.2051957879,-1.2576724503|H,-1.173076273,-1.1670048607,- 3.0437964039|C,-4.6948699454,-1.0978119277,-1.911595704|H,-4.986734426 2,-1.3973389901,-0.8838447012|H,-5.6400912934,-0.9197880263,-2.4618836 085|O,-2.3735678787,-2.3423943604,-1.8508325777|S,-3.8377915736,-2.516 213776,-2.6710748132|O,-3.6502893115,-2.2113457703,-4.0906074196||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=7.657e-009|RMSF=5.93 2e-006|Dipole=-0.3978211,0.3478568,1.1293024|PG=C01 [X(C8H8O2S1)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:45:04 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8686827409,0.1414532214,-1.8565732253 C,0,-2.4643801015,0.124837128,-1.8868086969 C,0,-1.7548549539,1.3365559315,-1.8077559301 C,0,-2.4274058717,2.5518522063,-1.6958111584 C,0,-3.8269736041,2.5702995269,-1.6654558952 C,0,-4.5392691049,1.3755294755,-1.7450724165 H,0,-0.66544487,1.3265392587,-1.8363980613 H,0,-1.867599204,3.4830876143,-1.634744671 H,0,-4.357619969,3.5173399974,-1.5817438965 H,0,-5.6276880671,1.3965372819,-1.7236568024 C,0,-1.6456673085,-1.1292124124,-2.0380000879 H,0,-0.8583778426,-1.2051957879,-1.2576724503 H,0,-1.173076273,-1.1670048607,-3.0437964039 C,0,-4.6948699454,-1.0978119277,-1.911595704 H,0,-4.9867344262,-1.3973389901,-0.8838447012 H,0,-5.6400912934,-0.9197880263,-2.4618836085 O,0,-2.3735678787,-2.3423943604,-1.8508325777 S,0,-3.8377915736,-2.516213776,-2.6710748132 O,0,-3.6502893115,-2.2113457703,-4.0906074196 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5053 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1119 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1081 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.823 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.2012 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.9243 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 117.8643 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5345 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 123.7628 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 116.6822 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.8259 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.6637 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.5103 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7171 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.1671 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1157 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9035 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0225 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0739 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8177 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.6191 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.563 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 111.8285 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 110.5081 calculate D2E/DX2 analytically ! ! A21 A(2,11,17) 114.6852 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.3776 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 102.1906 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 107.8495 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.6376 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 110.9521 calculate D2E/DX2 analytically ! ! A27 A(1,14,18) 113.6851 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.1985 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 107.4289 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 108.6113 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 117.803 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 97.1989 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 107.5871 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.8024 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1053 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -178.3999 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -178.9155 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 2.7899 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.014 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8394 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 178.8843 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) -1.2903 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 97.0507 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -145.962 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,18) -23.2007 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -81.7745 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 35.2128 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,18) 157.9741 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.1968 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.6738 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 178.6101 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -1.2605 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -129.1663 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 108.7318 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) -13.4154 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 52.4943 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -69.6076 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,17) 168.2452 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.1937 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9602 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.6771 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.169 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0997 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7784 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9458 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0677 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0107 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.8362 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.8674 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0419 calculate D2E/DX2 analytically ! ! D37 D(2,11,17,18) 48.5401 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 169.7359 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -75.0387 calculate D2E/DX2 analytically ! ! D40 D(1,14,18,17) 45.6612 calculate D2E/DX2 analytically ! ! D41 D(1,14,18,19) -67.8075 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -75.8289 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 170.7024 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 169.6995 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 56.2307 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -61.0017 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 50.6632 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868683 0.141453 -1.856573 2 6 0 -2.464380 0.124837 -1.886809 3 6 0 -1.754855 1.336556 -1.807756 4 6 0 -2.427406 2.551852 -1.695811 5 6 0 -3.826974 2.570300 -1.665456 6 6 0 -4.539269 1.375529 -1.745072 7 1 0 -0.665445 1.326539 -1.836398 8 1 0 -1.867599 3.483088 -1.634745 9 1 0 -4.357620 3.517340 -1.581744 10 1 0 -5.627688 1.396537 -1.723657 11 6 0 -1.645667 -1.129212 -2.038000 12 1 0 -0.858378 -1.205196 -1.257672 13 1 0 -1.173076 -1.167005 -3.043796 14 6 0 -4.694870 -1.097812 -1.911596 15 1 0 -4.986734 -1.397339 -0.883845 16 1 0 -5.640091 -0.919788 -2.461884 17 8 0 -2.373568 -2.342394 -1.850833 18 16 0 -3.837792 -2.516214 -2.671075 19 8 0 -3.650289 -2.211346 -4.090607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404726 0.000000 3 C 2.428770 1.406392 0.000000 4 C 2.813032 2.434800 1.393485 0.000000 5 C 2.436711 2.808192 2.415791 1.400018 0.000000 6 C 1.408923 2.426826 2.785392 2.417877 1.393262 7 H 3.415490 2.163977 1.089833 2.150735 3.401680 8 H 3.901290 3.420165 2.156442 1.088261 2.161775 9 H 3.422163 3.896986 3.403129 2.161228 1.088797 10 H 2.164949 3.413262 3.874210 3.402548 2.150274 11 C 2.566964 1.505254 2.478901 3.778683 4.310832 12 H 3.351728 2.178082 2.750775 4.095024 4.820084 13 H 3.223020 2.162161 2.852031 4.149736 4.786485 14 C 1.490433 2.543732 3.818458 4.302093 3.777416 15 H 2.136381 3.112110 4.332763 4.775517 4.206913 16 H 2.151865 3.392211 4.540268 4.791712 4.012780 17 O 2.899121 2.469164 3.730863 4.896997 5.126530 18 S 2.779849 3.078390 4.464054 5.350292 5.184979 19 O 3.251810 3.423574 4.625115 5.469785 5.364393 6 7 8 9 10 6 C 0.000000 7 H 3.875210 0.000000 8 H 3.404672 2.477204 0.000000 9 H 2.155696 4.300769 2.490820 0.000000 10 H 1.088832 4.964017 4.301147 2.476089 0.000000 11 C 3.838290 2.651829 4.635211 5.399380 4.725962 12 H 4.521799 2.604194 4.810479 5.886600 5.452749 13 H 4.413889 2.816605 4.908274 5.849958 5.306419 14 C 2.483820 4.703127 5.390246 4.639199 2.669691 15 H 2.937812 5.196192 5.840498 5.003690 2.986947 16 H 2.644638 5.494026 5.856720 4.701860 2.431151 17 O 4.303999 4.047094 5.851405 6.192363 4.958335 18 S 4.061430 5.052447 6.399004 6.153100 4.405786 19 O 4.376927 5.148532 6.452582 6.293850 4.746513 11 12 13 14 15 11 C 0.000000 12 H 1.111085 0.000000 13 H 1.111934 1.814038 0.000000 14 C 3.051983 3.893304 3.699959 0.000000 15 H 3.544954 4.149698 4.388899 1.109583 0.000000 16 H 4.022308 4.939268 4.511537 1.108130 1.773453 17 O 1.427123 1.985160 2.060554 2.634601 2.942250 18 S 2.670199 3.548715 3.009982 1.822980 2.401279 19 O 3.066385 4.102759 2.884969 2.660676 3.568196 16 17 18 19 16 H 0.000000 17 O 3.614881 0.000000 18 S 2.416738 1.687294 0.000000 19 O 2.877529 2.581430 1.463958 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 -0.559108 -0.652360 0.244332 2 6 0 -0.662705 0.741116 0.100286 3 6 0 -1.917851 1.319781 -0.159895 4 6 0 -3.059417 0.528591 -0.272348 5 6 0 -2.958047 -0.860376 -0.129004 6 6 0 -1.718918 -1.443647 0.126990 7 1 0 -1.999775 2.400167 -0.277328 8 1 0 -4.025412 0.987736 -0.473226 9 1 0 -3.846210 -1.483639 -0.219499 10 1 0 -1.646014 -2.524671 0.234818 11 6 0 0.512417 1.679118 0.171198 12 1 0 0.330771 2.516154 0.878930 13 1 0 0.743571 2.090772 -0.835532 14 6 0 0.727556 -1.342366 0.543961 15 1 0 0.801286 -1.537083 1.633834 16 1 0 0.770467 -2.333054 0.049341 17 8 0 1.707838 1.098620 0.691460 18 16 0 2.201729 -0.385745 0.059248 19 8 0 2.224674 -0.319071 -1.403012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487005 0.7369601 0.6156426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1242052124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\DA_PM6_exo_product_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082646502E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16461 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01028 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20043 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158015 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201217 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850819 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854402 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847930 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.852908 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606974 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805159 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807134 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572278 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784069 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691562 Mulliken charges: 1 1 C 0.103059 2 C -0.092861 3 C -0.142138 4 C -0.158015 5 C -0.119042 6 C -0.201217 7 H 0.147640 8 H 0.149181 9 H 0.145598 10 H 0.152070 11 C -0.019413 12 H 0.155221 13 H 0.147092 14 C -0.606974 15 H 0.194841 16 H 0.192866 17 O -0.572278 18 S 1.215931 19 O -0.691562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103059 2 C -0.092861 3 C 0.005502 4 C -0.008834 5 C 0.026556 6 C -0.049147 11 C 0.282901 14 C -0.219266 17 O -0.572278 18 S 1.215931 19 O -0.691562 APT charges: 1 1 C 0.192383 2 C -0.109835 3 C -0.124395 4 C -0.241842 5 C -0.133476 6 C -0.242681 7 H 0.170478 8 H 0.188371 9 H 0.180703 10 H 0.178503 11 C 0.083895 12 H 0.131709 13 H 0.113365 14 C -0.813794 15 H 0.200781 16 H 0.217851 17 O -0.781142 18 S 1.564264 19 O -0.775128 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192383 2 C -0.109835 3 C 0.046083 4 C -0.053471 5 C 0.047227 6 C -0.064178 11 C 0.328969 14 C -0.395162 17 O -0.781142 18 S 1.564264 19 O -0.775128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4413 Y= -0.9233 Z= 2.6671 Tot= 3.1691 N-N= 3.431242052124D+02 E-N=-6.145789675317D+02 KE=-3.440792893218D+01 Exact polarizability: 119.835 0.599 102.523 1.178 -0.680 50.099 Approx polarizability: 87.918 -0.836 93.846 2.999 -0.612 44.300 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2912 -0.7749 -0.2019 0.0943 0.7036 0.7292 Low frequencies --- 27.8864 97.2126 141.3169 Diagonal vibrational polarizability: 184.7538617 48.9578158 59.0409159 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.8863 97.2126 141.3169 Red. masses -- 4.1166 5.3656 2.9702 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6974 9.0873 11.3915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 2 6 -0.02 -0.01 -0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 3 6 -0.04 0.01 0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.09 4 6 -0.06 0.03 0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 5 6 -0.07 0.03 0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 6 6 -0.05 0.01 0.02 0.04 -0.01 -0.22 -0.04 0.02 0.12 7 1 -0.03 0.01 0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 8 1 -0.07 0.04 0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 9 1 -0.09 0.04 0.22 0.05 -0.05 -0.28 -0.05 0.01 0.15 10 1 -0.06 0.01 0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 11 6 0.00 -0.04 -0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 12 1 -0.01 0.11 -0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 13 1 0.09 -0.24 -0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 14 6 -0.02 -0.06 -0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 15 1 -0.07 -0.31 -0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 16 1 -0.01 0.05 -0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 17 8 -0.08 -0.01 0.02 0.03 0.10 -0.19 0.02 0.01 -0.06 18 16 0.03 0.00 0.08 0.01 0.02 0.03 0.01 0.02 -0.03 19 8 0.25 0.06 0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4830 254.8554 294.3629 Red. masses -- 3.1027 3.3800 7.3401 Frc consts -- 0.0929 0.1293 0.3747 IR Inten -- 5.3597 3.3154 19.6068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.18 -0.05 0.02 0.02 -0.08 -0.19 0.01 2 6 -0.04 0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 0.02 3 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 0.12 -0.07 -0.01 4 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 0.02 0.07 0.02 5 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 6 6 -0.04 0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 -0.05 7 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 0.24 -0.06 -0.05 8 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 0.07 0.19 0.06 9 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 0.01 10 1 -0.07 0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 -0.12 11 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 -0.07 0.02 12 1 0.11 0.15 -0.27 0.04 -0.05 0.02 -0.08 -0.23 0.21 13 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 -0.29 0.16 0.05 14 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 -0.04 -0.08 0.09 15 1 0.11 -0.22 -0.09 0.03 0.61 0.26 -0.04 0.01 0.10 16 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 0.06 -0.11 0.17 17 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 0.23 0.18 -0.32 18 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 -0.03 -0.03 0.07 19 8 0.06 0.05 -0.02 0.22 0.13 -0.06 0.03 0.28 0.09 7 8 9 A A A Frequencies -- 338.9592 393.0011 410.1183 Red. masses -- 5.8808 9.0024 2.4858 Frc consts -- 0.3981 0.8192 0.2463 IR Inten -- 20.3390 26.3215 12.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.22 -0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 2 6 -0.01 0.21 -0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 3 6 -0.11 0.02 -0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 4 6 -0.02 -0.14 0.01 0.20 0.05 0.11 -0.03 0.00 0.03 5 6 0.09 -0.14 0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 6 6 0.15 0.05 0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 7 1 -0.28 0.01 -0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 8 1 -0.08 -0.26 0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 9 1 0.16 -0.24 0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 10 1 0.32 0.06 0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 11 6 0.07 0.13 0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 12 1 0.20 0.02 0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 13 1 0.04 0.26 0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 14 6 -0.10 0.00 -0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 15 1 -0.18 -0.19 -0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 16 1 -0.26 0.04 -0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 17 8 0.09 -0.02 -0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 18 16 -0.07 -0.19 0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 19 8 -0.02 0.16 0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0476 454.7977 568.7239 Red. masses -- 6.2546 2.7002 6.2545 Frc consts -- 0.7039 0.3291 1.1919 IR Inten -- 21.7148 1.4286 1.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.12 -0.06 0.02 0.13 -0.18 0.00 -0.05 2 6 -0.11 -0.05 -0.06 0.04 0.00 -0.12 -0.14 -0.01 0.03 3 6 -0.07 0.07 -0.06 0.01 -0.04 -0.09 0.04 0.29 -0.06 4 6 -0.10 0.14 0.07 -0.05 -0.02 0.19 0.25 0.03 0.08 5 6 0.11 0.14 -0.08 -0.02 -0.05 -0.19 0.22 -0.02 0.00 6 6 0.08 0.10 0.03 -0.06 0.01 0.08 0.03 -0.31 0.07 7 1 0.05 0.07 -0.13 0.00 -0.06 -0.23 0.06 0.26 -0.17 8 1 -0.15 0.09 0.24 -0.10 0.04 0.56 0.14 -0.14 0.14 9 1 0.17 0.06 -0.25 0.04 -0.08 -0.57 0.09 0.17 -0.13 10 1 -0.02 0.09 0.02 -0.04 0.02 0.19 0.05 -0.28 0.11 11 6 -0.21 -0.03 -0.02 0.06 -0.01 0.00 -0.08 -0.16 0.02 12 1 -0.16 -0.22 0.25 -0.02 -0.08 0.07 -0.02 -0.15 0.03 13 1 -0.28 0.24 0.08 0.14 0.09 0.07 -0.14 -0.18 -0.01 14 6 0.16 -0.11 0.05 -0.03 0.03 0.00 -0.10 0.21 -0.10 15 1 0.19 -0.27 0.01 0.06 -0.13 -0.04 -0.16 0.22 -0.09 16 1 0.08 -0.04 -0.09 -0.07 0.10 -0.16 -0.06 0.21 -0.12 17 8 -0.22 -0.13 -0.17 0.07 0.01 0.05 -0.01 -0.06 -0.06 18 16 0.16 -0.06 0.04 0.00 0.02 -0.01 0.01 0.01 0.03 19 8 -0.09 0.07 0.04 0.01 -0.01 -0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.9092 639.1693 663.1733 Red. masses -- 6.2171 3.4198 5.8220 Frc consts -- 1.3805 0.8232 1.5086 IR Inten -- 36.0455 26.2446 68.1996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.09 -0.03 0.03 0.19 0.08 0.00 -0.19 2 6 0.17 0.06 0.02 0.00 -0.02 -0.22 0.01 0.04 0.19 3 6 0.18 -0.07 0.07 -0.05 0.05 0.07 0.02 -0.07 -0.05 4 6 0.19 -0.10 0.02 -0.01 0.00 -0.08 -0.05 -0.02 0.05 5 6 -0.20 -0.12 0.01 0.02 0.01 0.08 -0.02 0.00 -0.06 6 6 -0.15 -0.04 -0.05 0.03 -0.01 -0.08 0.02 0.10 0.06 7 1 0.07 -0.08 0.04 -0.10 0.07 0.39 0.05 -0.09 -0.32 8 1 0.30 0.09 -0.10 -0.01 -0.06 -0.20 -0.04 0.04 0.13 9 1 -0.28 0.02 -0.01 0.00 0.01 0.22 0.05 -0.09 -0.12 10 1 -0.02 -0.05 -0.24 0.09 -0.04 -0.36 -0.01 0.12 0.34 11 6 0.03 0.24 -0.07 0.06 -0.12 -0.04 0.08 -0.08 0.03 12 1 0.13 0.07 0.18 0.00 -0.32 0.19 0.46 -0.01 0.02 13 1 0.03 0.48 0.05 0.19 0.14 0.10 0.03 -0.23 -0.06 14 6 -0.08 0.08 -0.01 -0.03 0.00 0.10 0.01 -0.03 -0.02 15 1 -0.05 0.07 -0.02 0.11 -0.34 0.00 -0.13 0.21 0.04 16 1 -0.12 0.12 -0.07 -0.06 0.15 -0.23 0.17 -0.10 0.20 17 8 -0.21 -0.17 -0.10 0.07 -0.14 -0.04 0.03 -0.32 -0.17 18 16 0.13 0.02 0.02 -0.05 0.10 0.01 -0.09 0.18 0.05 19 8 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.05 16 17 18 A A A Frequencies -- 746.9397 792.7576 828.0772 Red. masses -- 4.9296 1.2671 4.6028 Frc consts -- 1.6205 0.4692 1.8596 IR Inten -- 22.7478 47.8332 13.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 2 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 3 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 4 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 5 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 6 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 7 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 8 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 9 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 10 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 11 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 12 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 13 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 14 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 15 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 16 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 17 8 -0.03 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.06 0.00 18 16 -0.12 -0.08 0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 19 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8483 873.4791 897.4972 Red. masses -- 1.9677 2.7179 1.4065 Frc consts -- 0.8472 1.2218 0.6675 IR Inten -- 41.3029 16.5975 10.1554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 -0.01 0.01 0.05 2 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 3 6 0.02 -0.10 0.05 -0.06 0.15 0.02 -0.02 0.01 0.09 4 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 0.03 5 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 0.02 -0.01 -0.06 6 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 0.02 0.01 -0.09 7 1 0.16 -0.12 -0.26 -0.11 0.10 -0.31 0.09 -0.05 -0.53 8 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 0.03 -0.02 -0.18 9 1 0.10 -0.01 -0.11 -0.16 0.07 -0.05 -0.05 0.02 0.43 10 1 0.00 0.02 0.20 -0.19 -0.07 0.25 -0.06 0.06 0.51 11 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 0.01 -0.03 -0.06 12 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 -0.11 -0.19 0.12 13 1 -0.04 0.00 0.00 0.12 0.08 0.01 0.04 0.19 0.05 14 6 -0.10 0.10 0.15 0.22 0.03 0.11 -0.02 -0.02 -0.05 15 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 0.12 0.18 -0.02 16 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 -0.12 -0.10 0.11 17 8 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 18 16 0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 19 8 0.02 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8485 971.1617 984.4245 Red. masses -- 1.6088 1.7346 1.7162 Frc consts -- 0.8444 0.9639 0.9799 IR Inten -- 2.2826 8.7306 0.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.02 0.01 0.08 -0.02 0.01 0.12 0.01 0.00 -0.06 3 6 -0.02 0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 4 6 0.02 -0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.15 5 6 0.00 -0.01 -0.04 -0.02 0.00 0.10 -0.02 0.01 0.13 6 6 -0.02 0.01 0.10 0.01 -0.01 -0.09 0.01 -0.01 -0.07 7 1 0.03 -0.01 -0.29 -0.08 0.05 0.43 0.08 -0.05 -0.43 8 1 -0.09 0.03 0.50 -0.02 -0.02 0.01 -0.09 0.06 0.58 9 1 -0.04 0.01 0.19 0.08 -0.05 -0.47 0.09 -0.04 -0.52 10 1 0.08 -0.04 -0.47 -0.06 0.04 0.41 -0.04 0.02 0.25 11 6 0.04 -0.03 -0.11 0.05 -0.04 -0.13 -0.02 0.01 0.05 12 1 -0.12 -0.29 0.22 -0.10 -0.33 0.25 0.03 0.12 -0.09 13 1 0.05 0.35 0.08 0.01 0.38 0.08 0.01 -0.14 -0.03 14 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 -0.10 0.02 0.04 0.01 0.00 0.06 0.02 -0.01 16 1 0.15 0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 17 8 0.00 0.01 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 18 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1058.0073 1070.2732 1092.8737 Red. masses -- 2.3366 5.3162 1.7079 Frc consts -- 1.5410 3.5879 1.2018 IR Inten -- 94.3654 125.1236 40.1795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 2 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 3 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 4 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 5 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 6 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 7 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 8 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 9 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 10 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 11 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 12 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 13 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 14 6 0.00 -0.01 -0.06 0.06 0.00 -0.04 -0.01 0.01 0.03 15 1 -0.66 0.12 0.05 -0.15 0.10 0.02 0.71 -0.06 -0.04 16 1 0.58 -0.05 0.08 -0.16 -0.09 0.13 -0.59 -0.01 -0.02 17 8 0.01 0.00 0.00 0.06 -0.05 0.02 0.00 0.00 0.00 18 16 0.00 -0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 19 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5784 1151.5174 1155.3953 Red. masses -- 5.7752 1.2209 1.3540 Frc consts -- 4.2271 0.9538 1.0650 IR Inten -- 37.1321 4.8556 4.0902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.00 -0.01 0.04 -0.01 -0.02 0.00 -0.01 2 6 0.10 0.10 -0.04 0.01 0.06 0.03 -0.03 0.01 0.01 3 6 -0.01 0.00 0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 4 6 -0.09 0.05 -0.02 0.01 0.00 0.00 -0.08 0.05 -0.02 5 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 -0.01 6 6 -0.02 -0.11 0.01 0.00 -0.04 0.00 0.05 -0.05 0.01 7 1 0.07 0.01 -0.03 -0.28 -0.07 -0.01 0.39 0.09 0.06 8 1 -0.07 0.07 -0.02 0.08 0.15 0.00 0.16 0.52 -0.02 9 1 -0.08 0.05 -0.02 -0.18 0.30 -0.06 0.17 -0.40 0.06 10 1 0.24 -0.07 0.05 0.03 -0.03 0.02 0.48 -0.02 0.08 11 6 0.33 -0.26 0.15 0.00 -0.04 0.03 -0.02 0.02 0.00 12 1 0.61 -0.10 0.18 -0.58 0.00 -0.17 -0.16 0.01 -0.04 13 1 -0.26 -0.10 0.00 0.59 -0.07 0.14 0.19 -0.01 0.04 14 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 0.01 15 1 -0.05 -0.05 0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 16 1 0.03 -0.10 0.12 -0.01 -0.05 0.07 0.02 0.00 -0.01 17 8 -0.28 0.18 -0.09 -0.01 0.00 -0.05 0.01 -0.01 -0.01 18 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5136 1204.4159 1235.0043 Red. masses -- 1.3672 1.1580 1.1517 Frc consts -- 1.0887 0.9898 1.0350 IR Inten -- 22.2092 39.3970 44.0404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 0.01 0.01 2 6 -0.02 0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 3 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 -0.01 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 5 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 6 6 0.02 -0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 7 1 -0.26 -0.09 -0.05 -0.05 -0.01 -0.01 -0.28 -0.01 -0.04 8 1 0.24 0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 9 1 -0.26 0.38 -0.08 -0.06 0.12 -0.02 0.14 -0.21 0.04 10 1 0.27 -0.03 0.05 0.27 0.04 0.02 -0.35 -0.05 -0.05 11 6 -0.07 -0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 0.01 12 1 0.29 -0.07 0.13 -0.03 0.01 -0.02 0.01 0.05 -0.07 13 1 -0.42 0.00 -0.11 0.02 0.01 0.01 -0.04 0.08 0.03 14 6 0.03 -0.02 0.00 -0.07 -0.07 0.04 0.04 -0.04 0.02 15 1 -0.02 -0.05 0.00 0.40 0.48 0.08 -0.24 0.42 0.12 16 1 0.10 -0.04 0.06 0.45 0.22 -0.46 -0.27 0.16 -0.39 17 8 0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7006 1245.3298 1275.8365 Red. masses -- 1.1659 1.2198 1.4350 Frc consts -- 1.0609 1.1146 1.3762 IR Inten -- 19.1740 4.0752 45.5496 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 -0.03 0.03 -0.01 0.05 0.01 0.01 2 6 -0.06 -0.02 0.00 0.06 0.01 0.01 -0.07 -0.04 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.03 -0.01 4 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 0.01 5 6 -0.03 0.00 -0.01 0.03 -0.01 0.01 0.05 -0.04 0.01 6 6 0.05 0.01 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 7 1 0.27 0.02 0.04 -0.29 -0.03 -0.05 0.20 -0.01 0.04 8 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 9 1 -0.24 0.32 -0.07 0.21 -0.28 0.06 -0.02 0.06 -0.01 10 1 0.14 0.01 0.02 -0.02 0.00 0.00 -0.32 0.00 -0.05 11 6 -0.01 -0.05 0.00 -0.03 -0.07 0.01 0.00 0.01 0.00 12 1 0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 -0.01 0.14 13 1 0.14 0.48 0.25 -0.18 0.47 0.18 0.48 -0.03 0.10 14 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.10 0.02 -0.02 15 1 -0.17 0.11 0.03 0.20 -0.21 -0.06 0.24 -0.11 -0.05 16 1 -0.25 0.04 -0.11 0.27 -0.08 0.21 0.35 -0.03 0.12 17 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1271 1304.3076 1347.7963 Red. masses -- 2.0797 1.3124 4.2167 Frc consts -- 2.0143 1.3155 4.5131 IR Inten -- 33.0860 16.4640 1.8360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 2 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 3 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 4 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 6 6 -0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 -0.11 0.03 7 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 8 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 9 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 10 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 11 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 12 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 13 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 14 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 15 1 -0.01 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 16 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 17 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 18 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8588 1535.3352 1645.1356 Red. masses -- 4.6887 4.9090 10.4036 Frc consts -- 6.0335 6.8179 16.5896 IR Inten -- 18.5033 35.5084 0.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.11 0.03 -0.23 0.16 -0.05 0.17 0.44 -0.01 2 6 -0.26 0.05 -0.05 -0.17 -0.19 -0.01 -0.11 -0.32 0.01 3 6 0.06 -0.17 0.03 0.20 -0.04 0.04 0.34 0.19 0.04 4 6 0.17 0.17 0.01 -0.04 0.22 -0.03 -0.26 -0.40 -0.01 5 6 -0.20 0.12 -0.04 0.00 -0.23 0.02 0.08 0.19 0.00 6 6 -0.01 -0.18 0.02 0.20 0.08 0.03 -0.26 -0.13 -0.03 7 1 -0.09 -0.15 0.00 -0.48 -0.09 -0.07 -0.18 0.07 -0.03 8 1 -0.17 -0.52 0.02 -0.18 -0.15 -0.02 0.02 0.14 -0.01 9 1 0.22 -0.47 0.08 -0.21 0.14 -0.05 0.07 0.06 0.01 10 1 0.05 -0.14 0.02 -0.49 0.01 -0.08 0.03 -0.04 0.01 11 6 0.07 0.01 0.01 0.04 0.05 0.00 0.02 0.04 0.00 12 1 -0.07 0.02 -0.05 0.11 0.05 -0.02 0.12 0.04 -0.03 13 1 -0.06 0.04 0.01 0.08 0.06 0.04 0.08 0.05 0.06 14 6 -0.08 0.00 -0.01 0.07 -0.05 0.02 0.00 -0.03 0.00 15 1 0.03 0.04 0.00 0.07 -0.03 -0.01 0.07 0.01 0.00 16 1 0.12 0.00 0.00 0.09 -0.02 0.03 0.20 0.00 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6785 2647.9611 2663.5443 Red. masses -- 10.6677 1.0840 1.0861 Frc consts -- 17.0634 4.4782 4.5398 IR Inten -- 16.7833 51.2231 102.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.33 0.33 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 0.15 0.03 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 13 1 0.10 0.01 0.02 -0.17 -0.34 0.73 0.00 0.00 0.01 14 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 15 1 0.06 -0.02 -0.03 0.00 0.00 -0.01 0.06 -0.16 0.71 16 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5941 2732.1327 2747.7678 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6095 4.7578 IR Inten -- 65.5947 102.8119 26.1036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 7 1 0.00 -0.05 0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 8 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 0.09 9 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 10 1 0.00 0.00 0.00 -0.01 0.11 -0.01 -0.02 0.35 -0.04 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.15 0.62 0.51 -0.01 0.03 0.02 0.00 0.02 0.02 13 1 0.12 0.20 -0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 -0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 16 1 0.00 0.03 0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4979 2757.7697 2767.3009 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.2347 206.0334 130.5803 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 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 4 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 5 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 6 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 7 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 8 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 9 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 10 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 16 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 839.922182448.899602931.47564 X 0.99998 0.00115 0.00655 Y -0.00098 0.99966 -0.02610 Z -0.00657 0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14870 0.73696 0.61564 Zero-point vibrational energy 355783.2 (Joules/Mol) 85.03422 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.12 139.87 203.32 324.42 366.68 (Kelvin) 423.52 487.69 565.44 590.07 628.81 654.35 818.27 883.28 919.62 954.16 1074.68 1140.60 1191.42 1229.93 1256.74 1291.30 1357.99 1397.28 1416.37 1522.23 1539.88 1572.40 1603.63 1656.77 1662.35 1672.60 1732.88 1776.89 1787.97 1791.75 1835.64 1844.69 1876.61 1939.18 2126.31 2209.00 2366.98 2370.64 3809.82 3832.24 3901.37 3930.92 3953.42 3960.23 3967.81 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.897 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137622D-45 -45.861311 -105.599572 Total V=0 0.294531D+17 16.469132 37.921577 Vib (Bot) 0.182886D-59 -59.737820 -137.551414 Vib (Bot) 1 0.742547D+01 0.870724 2.004916 Vib (Bot) 2 0.211225D+01 0.324744 0.747752 Vib (Bot) 3 0.143835D+01 0.157865 0.363497 Vib (Bot) 4 0.875207D+00 -0.057889 -0.133295 Vib (Bot) 5 0.764038D+00 -0.116885 -0.269138 Vib (Bot) 6 0.648097D+00 -0.188360 -0.433714 Vib (Bot) 7 0.548169D+00 -0.261085 -0.601171 Vib (Bot) 8 0.455838D+00 -0.341190 -0.785619 Vib (Bot) 9 0.431355D+00 -0.365165 -0.840824 Vib (Bot) 10 0.396471D+00 -0.401789 -0.925153 Vib (Bot) 11 0.375591D+00 -0.425285 -0.979255 Vib (Bot) 12 0.270956D+00 -0.567101 -1.305797 Vib (Bot) 13 0.239742D+00 -0.620256 -1.428192 Vib (V=0) 0.391402D+03 2.592623 5.969735 Vib (V=0) 1 0.794229D+01 0.899945 2.072201 Vib (V=0) 2 0.267062D+01 0.426612 0.982310 Vib (V=0) 3 0.202278D+01 0.305948 0.704472 Vib (V=0) 4 0.150796D+01 0.178390 0.410759 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131855D+01 0.120098 0.276535 Vib (V=0) 7 0.124195D+01 0.094104 0.216683 Vib (V=0) 8 0.117660D+01 0.070629 0.162629 Vib (V=0) 9 0.116035D+01 0.064590 0.148725 Vib (V=0) 10 0.113811D+01 0.056186 0.129372 Vib (V=0) 11 0.112535D+01 0.051289 0.118098 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105451D+01 0.023049 0.053072 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879012D+06 5.943995 13.686553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009929 -0.000003569 0.000000453 2 6 0.000014633 -0.000004554 0.000000162 3 6 -0.000000947 -0.000003043 -0.000000399 4 6 0.000001329 0.000005100 -0.000000696 5 6 -0.000001137 0.000003110 0.000000416 6 6 -0.000003867 -0.000000924 -0.000000036 7 1 0.000001423 -0.000000426 0.000001975 8 1 0.000000345 0.000000996 0.000001942 9 1 -0.000000247 0.000001742 -0.000001142 10 1 -0.000001078 -0.000000414 -0.000001175 11 6 0.000008029 0.000009998 -0.000003149 12 1 -0.000000993 -0.000000207 -0.000004147 13 1 -0.000000892 -0.000002620 0.000004450 14 6 -0.000002951 -0.000008677 0.000003748 15 1 0.000001716 0.000004324 -0.000002494 16 1 -0.000004055 0.000001324 -0.000002524 17 8 -0.000004216 -0.000010391 -0.000003999 18 16 0.000001888 0.000004174 0.000025708 19 8 0.000000949 0.000004056 -0.000019092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025708 RMS 0.000005932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019479 RMS 0.000003333 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08911 0.09104 Eigenvalues --- 0.09384 0.10663 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15696 0.15870 0.16009 Eigenvalues --- 0.16695 0.19256 0.20706 0.24244 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26496 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40883 Eigenvalues --- 0.48208 0.49710 0.52469 0.53126 0.53998 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 81.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037629 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65455 0.00001 0.00000 0.00003 0.00003 2.65458 R2 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R3 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R4 2.65770 0.00000 0.00000 -0.00001 -0.00001 2.65769 R5 2.84452 0.00000 0.00000 -0.00001 -0.00001 2.84451 R6 2.63331 0.00001 0.00000 0.00001 0.00001 2.63332 R7 2.05949 0.00000 0.00000 0.00001 0.00001 2.05949 R8 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.63288 0.00001 0.00000 0.00001 0.00001 2.63290 R11 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R13 2.09965 0.00000 0.00000 -0.00002 -0.00002 2.09963 R14 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10124 R15 2.69687 0.00001 0.00000 0.00003 0.00003 2.69690 R16 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09679 R17 2.09406 0.00000 0.00000 0.00003 0.00003 2.09409 R18 3.44493 0.00000 0.00000 -0.00003 -0.00003 3.44490 R19 3.18852 0.00000 0.00000 -0.00004 -0.00004 3.18848 R20 2.76648 0.00002 0.00000 0.00006 0.00006 2.76654 A1 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A2 2.14543 0.00000 0.00000 0.00005 0.00005 2.14548 A3 2.05712 0.00000 0.00000 -0.00005 -0.00005 2.05707 A4 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A5 2.16007 0.00000 0.00000 -0.00001 -0.00001 2.16006 A6 2.03649 0.00000 0.00000 0.00002 0.00002 2.03651 A7 2.10881 0.00000 0.00000 0.00002 0.00002 2.10883 A8 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852 A9 2.08585 0.00000 0.00000 -0.00001 -0.00001 2.08584 A10 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A11 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A12 2.09641 0.00000 0.00000 0.00000 0.00000 2.09642 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A15 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A16 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A17 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08774 A18 2.08677 0.00000 0.00000 0.00000 0.00000 2.08676 A19 1.95178 0.00000 0.00000 0.00006 0.00006 1.95183 A20 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A21 2.00163 0.00000 0.00000 -0.00006 -0.00006 2.00158 A22 1.90900 0.00000 0.00000 -0.00003 -0.00003 1.90897 A23 1.78356 0.00000 0.00000 0.00000 0.00000 1.78357 A24 1.88233 0.00000 0.00000 0.00001 0.00001 1.88234 A25 1.91354 0.00000 0.00000 -0.00005 -0.00005 1.91348 A26 1.93648 0.00000 0.00000 -0.00003 -0.00003 1.93645 A27 1.98418 0.00000 0.00000 0.00007 0.00007 1.98425 A28 1.85351 0.00000 0.00000 0.00000 0.00000 1.85352 A29 1.87499 0.00000 0.00000 0.00005 0.00005 1.87503 A30 1.89562 0.00000 0.00000 -0.00003 -0.00003 1.89559 A31 2.05605 0.00000 0.00000 -0.00002 -0.00002 2.05603 A32 1.69644 0.00001 0.00000 0.00015 0.00015 1.69659 A33 1.87775 0.00000 0.00000 -0.00008 -0.00008 1.87767 A34 1.91641 0.00000 0.00000 -0.00003 -0.00003 1.91639 D1 -0.00184 0.00000 0.00000 0.00020 0.00020 -0.00164 D2 -3.11367 0.00000 0.00000 0.00026 0.00026 -3.11340 D3 -3.12266 0.00000 0.00000 0.00026 0.00026 -3.12240 D4 0.04869 0.00000 0.00000 0.00033 0.00033 0.04902 D5 0.00024 0.00000 0.00000 -0.00011 -0.00011 0.00014 D6 3.13879 0.00000 0.00000 -0.00012 -0.00012 3.13867 D7 3.12212 0.00000 0.00000 -0.00017 -0.00017 3.12195 D8 -0.02252 0.00000 0.00000 -0.00018 -0.00018 -0.02270 D9 1.69385 0.00000 0.00000 0.00037 0.00037 1.69422 D10 -2.54752 0.00000 0.00000 0.00032 0.00032 -2.54719 D11 -0.40493 0.00000 0.00000 0.00030 0.00030 -0.40462 D12 -1.42723 0.00000 0.00000 0.00043 0.00043 -1.42680 D13 0.61458 0.00000 0.00000 0.00039 0.00039 0.61497 D14 2.75717 0.00000 0.00000 0.00037 0.00037 2.75754 D15 0.00343 0.00000 0.00000 -0.00014 -0.00014 0.00330 D16 -3.13590 0.00000 0.00000 -0.00016 -0.00016 -3.13606 D17 3.11733 0.00000 0.00000 -0.00020 -0.00020 3.11714 D18 -0.02200 0.00000 0.00000 -0.00022 -0.00022 -0.02222 D19 -2.25438 0.00000 0.00000 -0.00069 -0.00069 -2.25507 D20 1.89773 0.00000 0.00000 -0.00071 -0.00071 1.89702 D21 -0.23414 0.00000 0.00000 -0.00069 -0.00069 -0.23483 D22 0.91620 0.00000 0.00000 -0.00063 -0.00063 0.91557 D23 -1.21488 0.00000 0.00000 -0.00064 -0.00064 -1.21553 D24 2.93643 0.00000 0.00000 -0.00063 -0.00063 2.93581 D25 -0.00338 0.00000 0.00000 -0.00002 -0.00002 -0.00340 D26 3.14090 0.00000 0.00000 -0.00004 -0.00004 3.14086 D27 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D28 -0.00295 0.00000 0.00000 -0.00002 -0.00002 -0.00297 D29 0.00174 0.00000 0.00000 0.00011 0.00011 0.00185 D30 -3.13773 0.00000 0.00000 0.00011 0.00011 -3.13762 D31 3.14065 0.00000 0.00000 0.00013 0.00013 3.14078 D32 0.00118 0.00000 0.00000 0.00013 0.00013 0.00131 D33 -0.00019 0.00000 0.00000 -0.00005 -0.00005 -0.00024 D34 -3.13873 0.00000 0.00000 -0.00004 -0.00004 -3.13877 D35 3.13928 0.00000 0.00000 -0.00004 -0.00004 3.13924 D36 0.00073 0.00000 0.00000 -0.00003 -0.00003 0.00070 D37 0.84718 0.00000 0.00000 0.00038 0.00038 0.84756 D38 2.96245 0.00000 0.00000 0.00042 0.00042 2.96287 D39 -1.30967 0.00000 0.00000 0.00039 0.00039 -1.30928 D40 0.79694 0.00000 0.00000 -0.00047 -0.00047 0.79647 D41 -1.18346 0.00000 0.00000 -0.00048 -0.00048 -1.18395 D42 -1.32346 0.00000 0.00000 -0.00048 -0.00048 -1.32394 D43 2.97932 0.00000 0.00000 -0.00049 -0.00049 2.97883 D44 2.96181 0.00000 0.00000 -0.00049 -0.00049 2.96133 D45 0.98141 0.00000 0.00000 -0.00050 -0.00050 0.98091 D46 -1.06468 0.00000 0.00000 0.00014 0.00014 -1.06454 D47 0.88424 0.00000 0.00000 0.00011 0.00011 0.88435 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-6.257039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4047 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5053 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R18 R(14,18) 1.823 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2012 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.9243 -DE/DX = 0.0 ! ! A3 A(6,1,14) 117.8643 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5345 -DE/DX = 0.0 ! ! A5 A(1,2,11) 123.7628 -DE/DX = 0.0 ! ! A6 A(3,2,11) 116.6822 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8259 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.6637 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.5103 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7171 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.1671 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1157 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9035 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0225 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0739 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8177 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.6191 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.563 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.8285 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.5081 -DE/DX = 0.0 ! ! A21 A(2,11,17) 114.6852 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.3776 -DE/DX = 0.0 ! ! A23 A(12,11,17) 102.1906 -DE/DX = 0.0 ! ! A24 A(13,11,17) 107.8495 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.6376 -DE/DX = 0.0 ! ! A26 A(1,14,16) 110.9521 -DE/DX = 0.0 ! ! A27 A(1,14,18) 113.6851 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1985 -DE/DX = 0.0 ! ! A29 A(15,14,18) 107.4289 -DE/DX = 0.0 ! ! A30 A(16,14,18) 108.6113 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.803 -DE/DX = 0.0 ! ! A32 A(14,18,17) 97.1989 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.5871 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8024 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1053 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.3999 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.9155 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 2.7899 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.014 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8394 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 178.8843 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) -1.2903 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 97.0507 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -145.962 -DE/DX = 0.0 ! ! D11 D(2,1,14,18) -23.2007 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -81.7745 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 35.2128 -DE/DX = 0.0 ! ! D14 D(6,1,14,18) 157.9741 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1968 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.6738 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 178.6101 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -1.2605 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -129.1663 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 108.7318 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) -13.4154 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 52.4943 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -69.6076 -DE/DX = 0.0 ! ! D24 D(3,2,11,17) 168.2452 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.1937 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.9602 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.6771 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.169 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0997 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7784 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9458 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0677 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0107 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.8362 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.8674 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0419 -DE/DX = 0.0 ! ! D37 D(2,11,17,18) 48.5401 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 169.7359 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -75.0387 -DE/DX = 0.0 ! ! D40 D(1,14,18,17) 45.6612 -DE/DX = 0.0 ! ! D41 D(1,14,18,19) -67.8075 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -75.8289 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 170.7024 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 169.6995 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 56.2307 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -61.0017 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:45:08 2018.