Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7000. 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 07-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89783 -0.51084 0. C 0.6284 -0.51084 0. C -0.24211 1.8973 0. C -1.41557 0.92141 0.00078 H -1.27112 -1.05753 -0.9032 H -2.05168 1.10322 0.90428 H -0.62319 2.95155 0.00003 H 1.00606 -1.56632 -0.0021 C 0.60983 1.65355 1.24265 C 1.12702 0.22111 1.24298 O 0.60853 1.65308 -1.24345 S 1.1269 0.22107 -1.24306 O 0.57637 -0.56373 -2.61051 C -0.23451 1.91589 2.50355 H -0.89831 2.73569 2.3241 H -0.80371 1.04124 2.73999 C 2.66686 0.21017 1.26211 H 3.01151 0.2816 2.27256 H 3.03646 1.04194 0.69956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,10) 1.5262 estimate D2E/DX2 ! ! R6 R(2,12) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,9) 1.5262 estimate D2E/DX2 ! ! R10 R(3,11) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,14) 1.54 estimate D2E/DX2 ! ! R14 R(10,17) 1.54 estimate D2E/DX2 ! ! R15 R(11,12) 1.5229 estimate D2E/DX2 ! ! R16 R(12,13) 1.67 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.6873 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,12) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,10) 110.0605 estimate D2E/DX2 ! ! A8 A(8,2,12) 109.8742 estimate D2E/DX2 ! ! A9 A(10,2,12) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,11) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,11) 109.8752 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.8738 estimate D2E/DX2 ! ! A20 A(3,9,14) 109.4747 estimate D2E/DX2 ! ! A21 A(10,9,14) 110.2576 estimate D2E/DX2 ! ! A22 A(2,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(2,10,17) 109.4741 estimate D2E/DX2 ! ! A24 A(9,10,17) 110.2578 estimate D2E/DX2 ! ! A25 A(3,11,12) 109.8742 estimate D2E/DX2 ! ! A26 A(2,12,11) 109.8738 estimate D2E/DX2 ! ! A27 A(2,12,13) 109.5042 estimate D2E/DX2 ! ! A28 A(11,12,13) 109.2367 estimate D2E/DX2 ! ! A29 A(9,14,15) 109.4712 estimate D2E/DX2 ! ! A30 A(9,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A32 A(10,17,18) 109.4712 estimate D2E/DX2 ! ! A33 A(10,17,19) 109.4712 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.9172 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,12) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.6999 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -179.3064 estimate D2E/DX2 ! ! D6 D(5,1,2,12) 61.6752 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 118.5613 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -59.5342 estimate D2E/DX2 ! ! D12 D(1,2,10,17) 179.245 estimate D2E/DX2 ! ! D13 D(8,2,10,9) -179.9115 estimate D2E/DX2 ! ! D14 D(8,2,10,17) 58.8676 estimate D2E/DX2 ! ! D15 D(12,2,10,9) 59.4841 estimate D2E/DX2 ! ! D16 D(12,2,10,17) -61.7367 estimate D2E/DX2 ! ! D17 D(1,2,12,11) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,12,13) -60.5002 estimate D2E/DX2 ! ! D19 D(8,2,12,11) 179.74 estimate D2E/DX2 ! ! D20 D(8,2,12,13) 59.76 estimate D2E/DX2 ! ! D21 D(10,2,12,11) -59.5415 estimate D2E/DX2 ! ! D22 D(10,2,12,13) -179.5216 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -58.8127 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 61.6755 estimate D2E/DX2 ! ! D27 D(11,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(11,3,4,6) -179.3038 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 59.4837 estimate D2E/DX2 ! ! D30 D(4,3,9,14) -61.737 estimate D2E/DX2 ! ! D31 D(7,3,9,10) 179.973 estimate D2E/DX2 ! ! D32 D(7,3,9,14) 58.7523 estimate D2E/DX2 ! ! D33 D(11,3,9,10) -59.5352 estimate D2E/DX2 ! ! D34 D(11,3,9,14) 179.2441 estimate D2E/DX2 ! ! D35 D(4,3,11,12) -59.5417 estimate D2E/DX2 ! ! D36 D(7,3,11,12) 179.9679 estimate D2E/DX2 ! ! D37 D(9,3,11,12) 59.4778 estimate D2E/DX2 ! ! D38 D(3,9,10,2) 0.0447 estimate D2E/DX2 ! ! D39 D(3,9,10,17) 120.794 estimate D2E/DX2 ! ! D40 D(14,9,10,2) 120.7943 estimate D2E/DX2 ! ! D41 D(14,9,10,17) -118.4563 estimate D2E/DX2 ! ! D42 D(3,9,14,15) -36.3045 estimate D2E/DX2 ! ! D43 D(3,9,14,16) 83.6955 estimate D2E/DX2 ! ! D44 D(10,9,14,15) -157.2928 estimate D2E/DX2 ! ! D45 D(10,9,14,16) -37.2929 estimate D2E/DX2 ! ! D46 D(2,10,17,18) -153.4603 estimate D2E/DX2 ! ! D47 D(2,10,17,19) 86.5397 estimate D2E/DX2 ! ! D48 D(9,10,17,18) 85.551 estimate D2E/DX2 ! ! D49 D(9,10,17,19) -34.449 estimate D2E/DX2 ! ! D50 D(3,11,12,2) 0.0517 estimate D2E/DX2 ! ! D51 D(3,11,12,13) 120.1942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897833 -0.510836 0.000000 2 6 0 0.628400 -0.510836 0.000000 3 6 0 -0.242106 1.897295 0.000000 4 6 0 -1.415571 0.921406 0.000781 5 1 0 -1.271125 -1.057533 -0.903203 6 1 0 -2.051682 1.103215 0.904278 7 1 0 -0.623194 2.951550 0.000032 8 1 0 1.006056 -1.566321 -0.002102 9 6 0 0.609825 1.653551 1.242648 10 6 0 1.127016 0.221109 1.242975 11 8 0 0.608533 1.653082 -1.243446 12 16 0 1.126897 0.221069 -1.243064 13 8 0 0.576370 -0.563732 -2.610509 14 6 0 -0.234511 1.915889 2.503551 15 1 0 -0.898307 2.735690 2.324103 16 1 0 -0.803710 1.041241 2.739988 17 6 0 2.666858 0.210175 1.262111 18 1 0 3.011511 0.281600 2.272563 19 1 0 3.036459 1.041942 0.699564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.923198 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.176889 1.121016 3.681650 3.471753 2.501280 9 C 2.915781 2.495815 1.526228 2.486061 3.936067 10 C 2.486110 1.526220 2.495813 2.915169 3.462959 11 O 2.915105 2.495815 1.526232 2.486051 3.316069 12 S 2.486046 1.526235 2.495819 2.915779 2.738766 13 O 2.998471 2.611563 3.679853 3.604483 2.563585 14 C 3.549191 3.591848 2.503631 2.940707 4.639157 15 H 3.992667 4.274602 2.556357 2.992827 4.994301 16 H 3.150450 3.459396 2.925024 2.809269 4.230387 17 C 3.849650 2.503616 3.591848 4.331632 4.669409 18 H 4.590803 3.386992 4.284978 5.016911 5.497248 19 H 4.287092 2.949450 3.459770 4.508148 5.052913 6 7 8 9 10 6 H 0.000000 7 H 2.504911 0.000000 8 H 4.159051 4.802668 0.000000 9 C 2.738792 2.179273 3.474763 0.000000 10 C 3.316165 3.473248 2.181686 1.522950 0.000000 11 O 3.462920 2.179314 3.473257 2.486094 2.915761 12 S 3.936067 3.473274 2.179301 2.915156 2.486039 13 O 4.694582 4.539944 2.827296 4.445704 3.970961 14 C 2.553473 2.737019 4.465768 1.540000 2.512983 15 H 2.451765 2.350232 5.248345 2.148263 3.404980 16 H 2.220609 3.345030 4.194483 2.148263 2.577085 17 C 4.815619 4.464575 2.740883 2.512986 1.540000 18 H 5.308783 5.050159 3.551164 2.951452 2.148263 19 H 5.092626 4.186766 3.379039 2.560773 2.148263 11 12 13 14 15 11 O 0.000000 12 S 1.522945 0.000000 13 O 2.604642 1.670000 0.000000 14 C 3.849646 4.331624 5.741050 0.000000 15 H 4.021196 4.811388 6.116474 1.070000 0.000000 16 H 4.270425 4.501626 5.753988 1.070000 1.747303 17 C 3.549155 2.940663 4.468363 3.587280 4.496272 18 H 4.474102 3.989369 5.521675 3.641554 4.616480 19 H 3.169165 2.845006 4.425699 3.836326 4.581517 16 17 18 19 16 H 0.000000 17 C 3.862595 0.000000 18 H 3.918093 1.070000 0.000000 19 H 4.348590 1.070000 1.747303 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 0.228809 -0.969001 1.472428 2 6 0 0.433485 0.447903 0.943393 3 6 0 -0.686936 -0.997209 -0.849143 4 6 0 -0.438267 -1.828283 0.406588 5 1 0 1.218636 -1.406772 1.759826 6 1 0 -1.411644 -2.231016 0.786512 7 1 0 -1.177471 -1.629847 -1.633889 8 1 0 0.925934 1.077139 1.729671 9 6 0 -1.588309 0.182619 -0.495727 10 6 0 -0.922219 1.041736 0.570865 11 8 0 0.646854 -0.467570 -1.368636 12 16 0 1.312872 0.392537 -0.302804 13 8 0 2.795550 -0.268007 0.089939 14 6 0 -2.944501 -0.341405 0.011954 15 1 0 -3.213870 -1.221346 -0.533980 16 1 0 -2.868862 -0.576748 1.053007 17 6 0 -0.728365 2.479163 0.053348 18 1 0 -1.620369 3.044062 0.226899 19 1 0 -0.519709 2.455402 -0.995841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7367756 1.0646877 0.8904893 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 354.4273479609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.498104149389 A.U. after 33 cycles NFock= 32 Conv=0.65D-08 -V/T= 1.0147 ********************************************************************** 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 -- -1.24153 -1.07296 -1.04493 -1.00767 -0.92855 Alpha occ. eigenvalues -- -0.89059 -0.84624 -0.79351 -0.77260 -0.72301 Alpha occ. eigenvalues -- -0.64282 -0.61720 -0.61442 -0.59521 -0.57820 Alpha occ. eigenvalues -- -0.53844 -0.52380 -0.51787 -0.49447 -0.48289 Alpha occ. eigenvalues -- -0.47425 -0.45942 -0.44575 -0.38870 -0.37602 Alpha occ. eigenvalues -- -0.35807 -0.34430 -0.30811 -0.29220 Alpha virt. eigenvalues -- -0.13375 -0.04475 -0.03324 0.00111 0.03331 Alpha virt. eigenvalues -- 0.05323 0.08872 0.09565 0.11228 0.11951 Alpha virt. eigenvalues -- 0.12712 0.12735 0.12882 0.13935 0.14345 Alpha virt. eigenvalues -- 0.15590 0.16186 0.17369 0.18255 0.19095 Alpha virt. eigenvalues -- 0.20038 0.21224 0.22070 0.22977 0.23628 Alpha virt. eigenvalues -- 0.23765 0.25079 0.25485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.976211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.546037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.963110 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.224278 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820284 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824093 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830702 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.765027 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.994552 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.397584 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.510953 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.789110 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.803604 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357262 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.874711 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.820898 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.772759 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859357 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.869468 Mulliken charges: 1 1 C 0.023789 2 C -0.546037 3 C 0.036890 4 C -0.224278 5 H 0.179716 6 H 0.175907 7 H 0.169298 8 H 0.234973 9 C 0.005448 10 C -0.397584 11 O -0.510953 12 S 1.210890 13 O -0.803604 14 C -0.357262 15 H 0.125289 16 H 0.179102 17 C 0.227241 18 H 0.140643 19 H 0.130532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.203505 2 C -0.311064 3 C 0.206187 4 C -0.048371 9 C 0.005448 10 C -0.397584 11 O -0.510953 12 S 1.210890 13 O -0.803604 14 C -0.052871 17 C 0.498416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6851 Y= 5.7321 Z= -0.2845 Tot= 6.8204 N-N= 3.544273479609D+02 E-N=-6.371632688328D+02 KE=-3.394776585511D+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 -0.024396988 0.105260022 -0.063369518 2 6 -0.077587074 -0.086478478 0.148649422 3 6 0.001947227 0.026965388 -0.015870935 4 6 0.068201988 -0.093215237 0.063747489 5 1 -0.015412238 -0.018007585 0.030383800 6 1 -0.018873716 0.003793822 -0.034497971 7 1 0.008311602 -0.003382574 -0.013041586 8 1 -0.002247934 -0.012067430 0.009522126 9 6 -0.077967245 -0.054069680 0.106411821 10 6 0.069240831 0.006303097 -0.030590729 11 8 -0.055621788 0.086763811 0.041824707 12 16 0.091124587 -0.041563427 -0.268846433 13 8 0.029837393 0.048102046 0.090057587 14 6 0.037246854 -0.014574753 -0.140091154 15 1 0.007460701 0.014627971 0.018433208 16 1 0.021217574 -0.004649241 0.035553523 17 6 -0.109832856 0.076764699 0.040473392 18 1 0.018936531 -0.025763549 0.008373126 19 1 0.028414553 -0.014808903 -0.027121875 ------------------------------------------------------------------- Cartesian Forces: Max 0.268846433 RMS 0.066401307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176836258 RMS 0.030748737 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00588 0.00920 0.02078 Eigenvalues --- 0.02467 0.03217 0.03574 0.04174 0.05087 Eigenvalues --- 0.05087 0.05368 0.05676 0.06277 0.06958 Eigenvalues --- 0.07658 0.08479 0.08921 0.10049 0.10826 Eigenvalues --- 0.11564 0.12102 0.12938 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16276 0.17528 0.18969 Eigenvalues --- 0.21091 0.26399 0.26757 0.28175 0.28310 Eigenvalues --- 0.28519 0.28519 0.29275 0.29836 0.29848 Eigenvalues --- 0.31461 0.31461 0.31582 0.31582 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39757 0.60673 Eigenvalues --- 0.65530 RFO step: Lambda=-1.99082716D-01 EMin= 2.36824054D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.04412182 RMS(Int)= 0.00283166 Iteration 2 RMS(Cart)= 0.00256276 RMS(Int)= 0.00127195 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00127193 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00612 0.00000 0.00748 0.00737 2.89153 R2 2.87795 -0.07363 0.00000 -0.09088 -0.09109 2.78687 R3 2.11616 -0.01058 0.00000 -0.01131 -0.01131 2.10484 R4 2.11841 0.01059 0.00000 0.01135 0.01135 2.12976 R5 2.88414 0.00847 0.00000 0.01058 0.01042 2.89456 R6 2.88417 0.17684 0.00000 0.11841 0.11873 3.00290 R7 2.88416 0.00287 0.00000 -0.00420 -0.00424 2.87992 R8 2.11842 -0.00601 0.00000 -0.00644 -0.00644 2.11198 R9 2.88415 0.00751 0.00000 0.00201 0.00199 2.88614 R10 2.88416 -0.02116 0.00000 -0.02660 -0.02661 2.85755 R11 2.11615 -0.01650 0.00000 -0.01764 -0.01764 2.09851 R12 2.87796 -0.02732 0.00000 -0.03759 -0.03785 2.84011 R13 2.91018 -0.10743 0.00000 -0.12216 -0.12216 2.78802 R14 2.91018 -0.06246 0.00000 -0.07103 -0.07103 2.83915 R15 2.87795 0.06821 0.00000 0.05164 0.05210 2.93005 R16 3.15584 -0.10618 0.00000 -0.09800 -0.09800 3.05784 R17 2.02201 0.00349 0.00000 0.00336 0.00336 2.02537 R18 2.02201 0.00037 0.00000 0.00036 0.00036 2.02236 R19 2.02201 0.01229 0.00000 0.01184 0.01184 2.03385 R20 2.02201 0.01256 0.00000 0.01211 0.01211 2.03411 A1 1.91767 0.00573 0.00000 0.00888 0.00853 1.92620 A2 1.91065 0.00999 0.00000 0.02158 0.02095 1.93160 A3 1.92433 0.01147 0.00000 0.02433 0.02367 1.94800 A4 1.91440 0.00564 0.00000 0.00260 0.00248 1.91688 A5 1.90361 -0.00769 0.00000 -0.00332 -0.00326 1.90035 A6 1.90352 0.00142 0.00000 0.00087 0.00087 1.90439 A7 1.92092 0.00191 0.00000 -0.00180 -0.00185 1.91907 A8 1.91767 0.00084 0.00000 0.00856 0.00863 1.92629 A9 1.90352 -0.00223 0.00000 -0.00703 -0.00704 1.89649 A10 1.91767 0.01390 0.00000 0.01796 0.01779 1.93545 A11 1.90355 -0.02472 0.00000 -0.01750 -0.01683 1.88671 A12 1.90353 0.00963 0.00000 0.00350 0.00327 1.90680 A13 1.91763 0.01010 0.00000 0.01585 0.01569 1.93333 A14 1.91768 -0.02631 0.00000 -0.02873 -0.02842 1.88926 A15 1.90358 0.01744 0.00000 0.00884 0.00861 1.91219 A16 1.91766 0.02583 0.00000 0.02407 0.02388 1.94154 A17 1.92433 -0.00424 0.00000 0.01334 0.01293 1.93726 A18 1.91065 0.00353 0.00000 0.01440 0.01372 1.92437 A19 1.91766 0.00793 0.00000 0.00471 0.00422 1.92188 A20 1.91069 0.02163 0.00000 0.04093 0.04077 1.95146 A21 1.92436 -0.01046 0.00000 0.00360 0.00305 1.92741 A22 1.91767 0.00569 0.00000 0.00744 0.00729 1.92496 A23 1.91068 0.01296 0.00000 0.02354 0.02362 1.93431 A24 1.92436 -0.00318 0.00000 -0.00619 -0.00650 1.91787 A25 1.91767 0.02635 0.00000 0.02885 0.02910 1.94677 A26 1.91766 -0.06547 0.00000 -0.05953 -0.05908 1.85858 A27 1.91121 0.00578 0.00000 -0.00285 -0.00313 1.90807 A28 1.90654 0.01961 0.00000 0.01459 0.01374 1.92028 A29 1.91063 0.02979 0.00000 0.05484 0.05170 1.96233 A30 1.91063 0.03886 0.00000 0.06875 0.06564 1.97628 A31 1.91063 0.00669 0.00000 0.02856 0.02344 1.93408 A32 1.91063 0.03301 0.00000 0.06037 0.05613 1.96677 A33 1.91063 0.05203 0.00000 0.08953 0.08538 1.99601 A34 1.91063 0.00115 0.00000 0.02125 0.01453 1.92517 D1 -3.14015 -0.01525 0.00000 -0.02875 -0.02872 3.11432 D2 1.03806 -0.01629 0.00000 -0.02608 -0.02595 1.01211 D3 -1.03920 -0.00990 0.00000 -0.01613 -0.01605 -1.05526 D4 -1.02451 0.00893 0.00000 0.02071 0.02077 -1.00373 D5 -3.12949 0.00789 0.00000 0.02338 0.02355 -3.10594 D6 1.07643 0.01428 0.00000 0.03333 0.03344 1.10988 D7 0.00091 0.01159 0.00000 0.01496 0.01509 0.01601 D8 -2.10649 -0.00672 0.00000 -0.02699 -0.02719 -2.13368 D9 -2.10650 -0.01186 0.00000 -0.03316 -0.03315 -2.13964 D10 2.06928 -0.03018 0.00000 -0.07512 -0.07543 1.99385 D11 -1.03907 0.01875 0.00000 0.02957 0.02943 -1.00964 D12 3.12841 0.01083 0.00000 0.01752 0.01730 -3.13747 D13 -3.14005 0.01545 0.00000 0.02955 0.02955 -3.11050 D14 1.02743 0.00753 0.00000 0.01751 0.01743 1.04486 D15 1.03819 0.01464 0.00000 0.02455 0.02450 1.06269 D16 -1.07751 0.00672 0.00000 0.01250 0.01237 -1.06514 D17 1.03812 -0.01258 0.00000 -0.01497 -0.01464 1.02348 D18 -1.05593 0.00013 0.00000 0.00562 0.00542 -1.05051 D19 3.13705 -0.00427 0.00000 -0.00601 -0.00571 3.13134 D20 1.04301 0.00844 0.00000 0.01459 0.01435 1.05735 D21 -1.03920 -0.00280 0.00000 -0.00734 -0.00711 -1.04631 D22 -3.13324 0.00991 0.00000 0.01326 0.01295 -3.12029 D23 3.14108 -0.00593 0.00000 -0.02350 -0.02399 3.11709 D24 -1.02647 0.00741 0.00000 0.01739 0.01743 -1.00905 D25 -1.03919 -0.00039 0.00000 -0.00391 -0.00441 -1.04360 D26 1.07644 0.01295 0.00000 0.03698 0.03701 1.11345 D27 1.03811 0.01185 0.00000 -0.00143 -0.00198 1.03613 D28 -3.12944 0.02519 0.00000 0.03947 0.03944 -3.09000 D29 1.03819 -0.00817 0.00000 -0.00539 -0.00515 1.03303 D30 -1.07751 -0.01404 0.00000 -0.03889 -0.03904 -1.11656 D31 3.14112 -0.00030 0.00000 0.01550 0.01573 -3.12634 D32 1.02542 -0.00617 0.00000 -0.01800 -0.01817 1.00725 D33 -1.03909 -0.01555 0.00000 -0.00454 -0.00420 -1.04329 D34 3.12840 -0.02141 0.00000 -0.03804 -0.03809 3.09031 D35 -1.03920 0.00900 0.00000 0.00934 0.00893 -1.03027 D36 3.14103 0.00208 0.00000 0.00275 0.00253 -3.13962 D37 1.03808 -0.00502 0.00000 -0.00458 -0.00448 1.03360 D38 0.00078 -0.01148 0.00000 -0.01496 -0.01495 -0.01417 D39 2.10825 0.00627 0.00000 0.01515 0.01509 2.12335 D40 2.10826 0.01384 0.00000 0.04128 0.04117 2.14943 D41 -2.06745 0.03158 0.00000 0.07138 0.07121 -1.99624 D42 -0.63363 -0.00839 0.00000 -0.01579 -0.01747 -0.65110 D43 1.46076 0.04184 0.00000 0.09487 0.09692 1.55768 D44 -2.74528 -0.02551 0.00000 -0.05023 -0.05228 -2.79756 D45 -0.65088 0.02472 0.00000 0.06043 0.06211 -0.58877 D46 -2.67839 0.03115 0.00000 0.06290 0.06525 -2.61314 D47 1.51040 -0.02233 0.00000 -0.05492 -0.05738 1.45303 D48 1.49315 0.01778 0.00000 0.04247 0.04493 1.53807 D49 -0.60125 -0.03570 0.00000 -0.07535 -0.07770 -0.67895 D50 0.00090 0.00678 0.00000 0.00875 0.00858 0.00949 D51 2.09779 -0.01411 0.00000 -0.02222 -0.02232 2.07547 Item Value Threshold Converged? Maximum Force 0.176836 0.000450 NO RMS Force 0.030749 0.000300 NO Maximum Displacement 0.179203 0.001800 NO RMS Displacement 0.044375 0.001200 NO Predicted change in Energy=-9.436516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914114 -0.498761 -0.021361 2 6 0 0.615826 -0.515277 -0.003640 3 6 0 -0.262140 1.888883 -0.014250 4 6 0 -1.412448 0.889220 -0.014257 5 1 0 -1.303426 -1.069964 -0.894741 6 1 0 -2.077801 1.068652 0.856539 7 1 0 -0.646063 2.938286 -0.034440 8 1 0 0.986424 -1.579368 0.019696 9 6 0 0.579344 1.643966 1.236554 10 6 0 1.105311 0.236085 1.238161 11 8 0 0.587190 1.671664 -1.246343 12 16 0 1.159254 0.231422 -1.296795 13 8 0 0.624360 -0.531190 -2.619933 14 6 0 -0.183322 1.910275 2.471099 15 1 0 -0.843015 2.749070 2.371398 16 1 0 -0.710561 1.052936 2.834818 17 6 0 2.606532 0.251455 1.296035 18 1 0 2.982877 0.275084 2.304080 19 1 0 3.065661 1.027119 0.707650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530132 0.000000 3 C 2.475069 2.559476 0.000000 4 C 1.474747 2.467107 1.523986 0.000000 5 H 1.113835 2.187525 3.257962 2.150707 0.000000 6 H 2.140481 3.241044 2.174322 1.110485 2.870595 7 H 3.447509 3.677011 1.117611 2.187790 4.151905 8 H 2.186651 1.127022 3.686302 3.442334 2.517757 9 C 2.898973 2.490329 1.527281 2.470101 3.930986 10 C 2.490878 1.531734 2.483987 2.886909 3.472326 11 O 2.909509 2.515520 1.512150 2.475642 3.348817 12 S 2.541409 1.589064 2.532283 2.948093 2.814258 13 O 3.020022 2.616356 3.664999 3.599403 2.642522 14 C 3.542579 3.556160 2.486690 2.954707 4.633070 15 H 4.034694 4.292432 2.601663 3.078091 5.046252 16 H 3.256832 3.503632 3.002845 2.938822 4.332183 17 C 3.833185 2.497988 3.553490 4.275021 4.672624 18 H 4.603591 3.398996 4.302224 5.007067 5.514889 19 H 4.324162 2.981042 3.512554 4.538020 5.104345 6 7 8 9 10 6 H 0.000000 7 H 2.517787 0.000000 8 H 4.135431 4.803868 0.000000 9 C 2.745144 2.189136 3.469342 0.000000 10 C 3.312251 3.462472 2.189671 1.502921 0.000000 11 O 3.447885 2.143351 3.511617 2.483064 2.915835 12 S 3.976975 3.489961 2.245436 2.957944 2.535534 13 O 4.684766 4.509547 2.863112 4.427846 3.962942 14 C 2.627582 2.747483 4.422136 1.475358 2.446145 15 H 2.577460 2.421291 5.254781 2.128903 3.375691 16 H 2.404825 3.433854 4.211139 2.137199 2.552244 17 C 4.775348 4.423641 2.757844 2.460105 1.502415 18 H 5.323118 5.072527 3.555731 2.964864 2.159388 19 H 5.145785 4.240301 3.404450 2.615724 2.179483 11 12 13 14 15 11 O 0.000000 12 S 1.550516 0.000000 13 O 2.596285 1.618141 0.000000 14 C 3.803945 4.337982 5.703657 0.000000 15 H 4.036625 4.878860 6.150340 1.071779 0.000000 16 H 4.326992 4.608831 5.834876 1.070189 1.763284 17 C 3.543787 2.969475 4.458289 3.451919 4.392477 18 H 4.505026 4.036559 5.518930 3.567431 4.556597 19 H 3.221234 2.878424 4.411472 3.800738 4.583767 16 17 18 19 16 H 0.000000 17 C 3.743438 0.000000 18 H 3.811590 1.076266 0.000000 19 H 4.334208 1.076407 1.766635 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 0.220323 -0.994356 1.468955 2 6 0 0.410780 0.439105 0.968736 3 6 0 -0.663852 -1.015119 -0.842704 4 6 0 -0.410955 -1.822635 0.424771 5 1 0 1.190851 -1.426089 1.804085 6 1 0 -1.358912 -2.270318 0.791017 7 1 0 -1.118922 -1.654445 -1.638460 8 1 0 0.867185 1.070688 1.782969 9 6 0 -1.588021 0.147894 -0.487880 10 6 0 -0.952997 1.009346 0.567306 11 8 0 0.650604 -0.477105 -1.361690 12 16 0 1.351850 0.422701 -0.311594 13 8 0 2.787900 -0.207331 0.087407 14 6 0 -2.913174 -0.321750 -0.040571 15 1 0 -3.247318 -1.182340 -0.585037 16 1 0 -2.965715 -0.495054 1.014184 17 6 0 -0.815517 2.417763 0.062618 18 1 0 -1.688877 3.015723 0.257645 19 1 0 -0.535453 2.492630 -0.974016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7536886 1.0580135 0.8920249 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 354.6427443742 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001331 0.003569 -0.006810 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.398427013931 A.U. after 23 cycles NFock= 22 Conv=0.75D-08 -V/T= 1.0117 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 -0.009048352 0.089741832 -0.063929254 2 6 -0.062072246 -0.066994741 0.114874423 3 6 0.005959595 0.026009657 -0.019029431 4 6 0.057593127 -0.077025508 0.061798368 5 1 -0.013893438 -0.018632141 0.029569334 6 1 -0.020799459 0.005923143 -0.031449124 7 1 0.006459709 -0.002921751 -0.010628114 8 1 -0.003944054 -0.003736462 0.007015736 9 6 -0.068144500 -0.043422068 0.091975003 10 6 0.072738744 -0.008096376 -0.039994178 11 8 -0.049254319 0.071107423 0.039992400 12 16 0.071300183 -0.042272001 -0.206906745 13 8 0.023589280 0.039082792 0.074194945 14 6 0.019900888 -0.008429619 -0.116714948 15 1 0.006764308 0.012202423 0.015649726 16 1 0.022301926 -0.002245790 0.032008149 17 6 -0.095648444 0.069283242 0.038693118 18 1 0.014422491 -0.023375658 0.005667060 19 1 0.021774560 -0.016198401 -0.022786467 ------------------------------------------------------------------- Cartesian Forces: Max 0.206906745 RMS 0.055068762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128731484 RMS 0.024403030 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.97D-02 DEPred=-9.44D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1599D+00 Trust test= 1.06D+00 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.592 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08526324 RMS(Int)= 0.01343510 Iteration 2 RMS(Cart)= 0.01642385 RMS(Int)= 0.00708726 Iteration 3 RMS(Cart)= 0.00015095 RMS(Int)= 0.00708606 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00708606 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00708606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89153 -0.00052 0.01474 0.00000 0.01403 2.90556 R2 2.78687 -0.05704 -0.18217 0.00000 -0.18329 2.60358 R3 2.10484 -0.00877 -0.02262 0.00000 -0.02262 2.08222 R4 2.12976 0.00238 0.02270 0.00000 0.02270 2.15246 R5 2.89456 0.00084 0.02084 0.00000 0.01978 2.91434 R6 3.00290 0.12873 0.23746 0.00000 0.23913 3.24203 R7 2.87992 0.00260 -0.00848 0.00000 -0.00871 2.87121 R8 2.11198 -0.00477 -0.01288 0.00000 -0.01288 2.09910 R9 2.88614 0.00555 0.00398 0.00000 0.00393 2.89007 R10 2.85755 -0.02245 -0.05322 0.00000 -0.05327 2.80428 R11 2.09851 -0.01124 -0.03528 0.00000 -0.03528 2.06323 R12 2.84011 -0.01187 -0.07570 0.00000 -0.07726 2.76285 R13 2.78802 -0.08282 -0.24431 0.00000 -0.24431 2.54371 R14 2.83915 -0.05827 -0.14205 0.00000 -0.14205 2.69710 R15 2.93005 0.05930 0.10420 0.00000 0.10679 3.03684 R16 3.05784 -0.08689 -0.19600 0.00000 -0.19600 2.86185 R17 2.02537 0.00393 0.00672 0.00000 0.00672 2.03209 R18 2.02236 0.00169 0.00071 0.00000 0.00071 2.02308 R19 2.03385 0.00984 0.02368 0.00000 0.02368 2.05753 R20 2.03411 0.01007 0.02421 0.00000 0.02421 2.05833 A1 1.92620 0.00741 0.01707 0.00000 0.01497 1.94117 A2 1.93160 0.00693 0.04190 0.00000 0.03815 1.96975 A3 1.94800 0.00971 0.04735 0.00000 0.04349 1.99149 A4 1.91688 0.00470 0.00496 0.00000 0.00424 1.92113 A5 1.90035 -0.00490 -0.00652 0.00000 -0.00609 1.89426 A6 1.90439 -0.00051 0.00174 0.00000 0.00152 1.90591 A7 1.91907 0.00033 -0.00370 0.00000 -0.00407 1.91500 A8 1.92629 0.00093 0.01726 0.00000 0.01773 1.94403 A9 1.89649 -0.00070 -0.01407 0.00000 -0.01402 1.88247 A10 1.93545 0.01132 0.03557 0.00000 0.03440 1.96985 A11 1.88671 -0.01874 -0.03367 0.00000 -0.02967 1.85704 A12 1.90680 0.00603 0.00654 0.00000 0.00519 1.91199 A13 1.93333 0.00847 0.03138 0.00000 0.03022 1.96355 A14 1.88926 -0.02007 -0.05685 0.00000 -0.05496 1.83430 A15 1.91219 0.01345 0.01721 0.00000 0.01573 1.92791 A16 1.94154 0.01786 0.04776 0.00000 0.04655 1.98808 A17 1.93726 0.00053 0.02586 0.00000 0.02333 1.96059 A18 1.92437 0.00349 0.02743 0.00000 0.02333 1.94770 A19 1.92188 0.00370 0.00844 0.00000 0.00551 1.92739 A20 1.95146 0.01842 0.08153 0.00000 0.08064 2.03210 A21 1.92741 -0.00439 0.00611 0.00000 0.00276 1.93017 A22 1.92496 0.00422 0.01459 0.00000 0.01370 1.93867 A23 1.93431 0.01342 0.04724 0.00000 0.04779 1.98210 A24 1.91787 -0.00279 -0.01299 0.00000 -0.01483 1.90303 A25 1.94677 0.02189 0.05820 0.00000 0.05943 2.00619 A26 1.85858 -0.04981 -0.11816 0.00000 -0.11513 1.74345 A27 1.90807 0.00245 -0.00627 0.00000 -0.00768 1.90039 A28 1.92028 0.01406 0.02749 0.00000 0.02249 1.94277 A29 1.96233 0.02347 0.10340 0.00000 0.08138 2.04371 A30 1.97628 0.03211 0.13129 0.00000 0.10955 2.08583 A31 1.93408 0.00147 0.04689 0.00000 0.01945 1.95352 A32 1.96677 0.02260 0.11226 0.00000 0.08342 2.05018 A33 1.99601 0.03623 0.17075 0.00000 0.14259 2.13860 A34 1.92517 -0.00120 0.02907 0.00000 -0.00552 1.91964 D1 3.11432 -0.01244 -0.05744 0.00000 -0.05718 3.05714 D2 1.01211 -0.01266 -0.05189 0.00000 -0.05100 0.96111 D3 -1.05526 -0.00868 -0.03211 0.00000 -0.03154 -1.08680 D4 -1.00373 0.01009 0.04155 0.00000 0.04184 -0.96189 D5 -3.10594 0.00986 0.04710 0.00000 0.04802 -3.05792 D6 1.10988 0.01384 0.06688 0.00000 0.06748 1.17736 D7 0.01601 0.01023 0.03019 0.00000 0.03088 0.04689 D8 -2.13368 -0.00736 -0.05438 0.00000 -0.05561 -2.18929 D9 -2.13964 -0.01090 -0.06630 0.00000 -0.06613 -2.20577 D10 1.99385 -0.02849 -0.15087 0.00000 -0.15261 1.84124 D11 -1.00964 0.01663 0.05885 0.00000 0.05801 -0.95163 D12 -3.13747 0.00827 0.03461 0.00000 0.03333 -3.10414 D13 -3.11050 0.01371 0.05910 0.00000 0.05903 -3.05147 D14 1.04486 0.00535 0.03485 0.00000 0.03435 1.07921 D15 1.06269 0.01281 0.04899 0.00000 0.04852 1.11121 D16 -1.06514 0.00445 0.02475 0.00000 0.02384 -1.04130 D17 1.02348 -0.00945 -0.02928 0.00000 -0.02728 0.99620 D18 -1.05051 0.00064 0.01084 0.00000 0.00961 -1.04090 D19 3.13134 -0.00339 -0.01143 0.00000 -0.00967 3.12167 D20 1.05735 0.00671 0.02869 0.00000 0.02722 1.08457 D21 -1.04631 -0.00286 -0.01422 0.00000 -0.01283 -1.05914 D22 -3.12029 0.00724 0.02590 0.00000 0.02406 -3.09624 D23 3.11709 -0.00766 -0.04798 0.00000 -0.05078 3.06630 D24 -1.00905 0.00802 0.03486 0.00000 0.03492 -0.97413 D25 -1.04360 -0.00236 -0.00882 0.00000 -0.01159 -1.05519 D26 1.11345 0.01333 0.07402 0.00000 0.07411 1.18756 D27 1.03613 0.00634 -0.00396 0.00000 -0.00706 1.02908 D28 -3.09000 0.02202 0.07888 0.00000 0.07865 -3.01136 D29 1.03303 -0.00467 -0.01030 0.00000 -0.00895 1.02408 D30 -1.11656 -0.01457 -0.07809 0.00000 -0.07901 -1.19557 D31 -3.12634 0.00242 0.03145 0.00000 0.03283 -3.09351 D32 1.00725 -0.00748 -0.03634 0.00000 -0.03722 0.97003 D33 -1.04329 -0.00860 -0.00840 0.00000 -0.00650 -1.04978 D34 3.09031 -0.01850 -0.07619 0.00000 -0.07655 3.01375 D35 -1.03027 0.00722 0.01786 0.00000 0.01554 -1.01473 D36 -3.13962 0.00202 0.00507 0.00000 0.00390 -3.13572 D37 1.03360 -0.00404 -0.00897 0.00000 -0.00820 1.02540 D38 -0.01417 -0.01069 -0.02990 0.00000 -0.02983 -0.04400 D39 2.12335 0.00711 0.03019 0.00000 0.02985 2.15320 D40 2.14943 0.01228 0.08234 0.00000 0.08149 2.23091 D41 -1.99624 0.03008 0.14242 0.00000 0.14117 -1.85507 D42 -0.65110 -0.00839 -0.03494 0.00000 -0.04113 -0.69223 D43 1.55768 0.04007 0.19384 0.00000 0.20223 1.75991 D44 -2.79756 -0.02296 -0.10456 0.00000 -0.11295 -2.91051 D45 -0.58877 0.02550 0.12422 0.00000 0.13041 -0.45836 D46 -2.61314 0.02878 0.13050 0.00000 0.13860 -2.47454 D47 1.45303 -0.02084 -0.11475 0.00000 -0.12359 1.32944 D48 1.53807 0.01640 0.08985 0.00000 0.09869 1.63676 D49 -0.67895 -0.03321 -0.15540 0.00000 -0.16350 -0.84244 D50 0.00949 0.00454 0.01717 0.00000 0.01610 0.02559 D51 2.07547 -0.01364 -0.04464 0.00000 -0.04486 2.03060 Item Value Threshold Converged? Maximum Force 0.128731 0.000450 NO RMS Force 0.024403 0.000300 NO Maximum Displacement 0.413199 0.001800 NO RMS Displacement 0.088308 0.001200 NO Predicted change in Energy=-1.381816D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945007 -0.474990 -0.059951 2 6 0 0.591003 -0.520394 -0.008059 3 6 0 -0.304197 1.868562 -0.034971 4 6 0 -1.406573 0.822968 -0.038306 5 1 0 -1.364086 -1.088098 -0.873938 6 1 0 -2.125387 0.994334 0.765433 7 1 0 -0.694086 2.906981 -0.094453 8 1 0 0.948008 -1.599673 0.063349 9 6 0 0.519086 1.624027 1.230475 10 6 0 1.063094 0.266971 1.231124 11 8 0 0.540769 1.703117 -1.243610 12 16 0 1.225792 0.257741 -1.399049 13 8 0 0.723030 -0.459677 -2.634372 14 6 0 -0.088590 1.891007 2.401528 15 1 0 -0.711214 2.766832 2.441764 16 1 0 -0.491905 1.086758 2.981728 17 6 0 2.483141 0.334775 1.357199 18 1 0 2.902373 0.261995 2.359411 19 1 0 3.094640 0.996320 0.744968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537557 0.000000 3 C 2.429711 2.551317 0.000000 4 C 1.377754 2.407457 1.519379 0.000000 5 H 1.101863 2.212331 3.251010 2.086207 0.000000 6 H 2.057540 3.204913 2.172937 1.091813 2.757470 7 H 3.391442 3.661396 1.110795 2.203157 4.125185 8 H 2.205362 1.139033 3.688677 3.379878 2.546761 9 C 2.866119 2.477434 1.529361 2.441242 3.915419 10 C 2.499970 1.542202 2.457147 2.831932 3.486933 11 O 2.890109 2.544230 1.483963 2.453480 3.399413 12 S 2.653761 1.715606 2.606975 3.016695 2.965551 13 O 3.067608 2.630330 3.637688 3.594433 2.801801 14 C 3.519982 3.476034 2.446123 2.971629 4.607671 15 H 4.101542 4.301541 2.665852 3.226899 5.126461 16 H 3.449083 3.562928 3.122007 3.166513 4.511857 17 C 3.796871 2.485040 3.472735 4.161207 4.669442 18 H 4.604215 3.399923 4.312332 4.962938 5.520866 19 H 4.373946 3.022527 3.594607 4.572143 5.181302 6 7 8 9 10 6 H 0.000000 7 H 2.538945 0.000000 8 H 4.082592 4.799094 0.000000 9 C 2.757900 2.207531 3.455199 0.000000 10 C 3.303383 3.437221 2.204837 1.462035 0.000000 11 O 3.412772 2.072370 3.575249 2.475443 2.908547 12 S 4.056840 3.522268 2.380286 3.046402 2.635217 13 O 4.667580 4.449021 2.937329 4.395504 3.947875 14 C 2.762132 2.762020 4.327409 1.346074 2.309484 15 H 2.819879 2.540144 5.241779 2.070474 3.295925 16 H 2.754773 3.580081 4.219858 2.092283 2.480864 17 C 4.692945 4.338007 2.787969 2.352816 1.427244 18 H 5.324985 5.094302 3.543622 2.968111 2.157777 19 H 5.220068 4.325471 3.436833 2.695035 2.212573 11 12 13 14 15 11 O 0.000000 12 S 1.607025 0.000000 13 O 2.577812 1.514424 0.000000 14 C 3.703840 4.340455 5.616470 0.000000 15 H 4.034964 4.979897 6.183411 1.075336 0.000000 16 H 4.393153 4.777966 5.950471 1.070566 1.778287 17 C 3.522694 3.030472 4.434160 3.182182 4.158736 18 H 4.542660 4.115454 5.496200 3.406070 4.397613 19 H 3.313044 2.938520 4.377716 3.698326 4.527511 16 17 18 19 16 H 0.000000 17 C 3.472099 0.000000 18 H 3.548047 1.088799 0.000000 19 H 4.227835 1.089220 1.783992 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 0.196662 -1.056415 1.452872 2 6 0 0.364196 0.409073 1.018868 3 6 0 -0.625821 -1.039525 -0.833333 4 6 0 -0.371303 -1.811638 0.450246 5 1 0 1.120195 -1.486855 1.872289 6 1 0 -1.265865 -2.340431 0.785198 7 1 0 -1.012416 -1.681160 -1.653525 8 1 0 0.750991 1.032941 1.889829 9 6 0 -1.588573 0.092674 -0.472529 10 6 0 -1.008185 0.945422 0.563578 11 8 0 0.654244 -0.489086 -1.343819 12 16 0 1.429261 0.481556 -0.324146 13 8 0 2.767815 -0.100300 0.079832 14 6 0 -2.841782 -0.269453 -0.140495 15 1 0 -3.288664 -1.065118 -0.709319 16 1 0 -3.123330 -0.308863 0.891633 17 6 0 -0.966276 2.290987 0.089528 18 1 0 -1.804282 2.938688 0.341939 19 1 0 -0.574780 2.554238 -0.892221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7896109 1.0475014 0.8958928 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 355.6723412714 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.006067 0.007218 -0.010930 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.270863340513 A.U. after 25 cycles NFock= 24 Conv=0.45D-08 -V/T= 1.0079 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 0.027419082 0.029601848 -0.065147670 2 6 -0.032646445 -0.042687369 0.063300618 3 6 0.011930486 0.024851331 -0.022781691 4 6 0.027088443 -0.017050911 0.057359698 5 1 -0.011638747 -0.021863194 0.026785924 6 1 -0.026868430 0.011059323 -0.024219953 7 1 0.002689226 -0.001050951 -0.006083225 8 1 -0.005932694 0.010137055 0.002221030 9 6 -0.032215937 -0.033126484 0.012425485 10 6 0.065437908 -0.036903651 -0.058716408 11 8 -0.030262827 0.042244809 0.027907761 12 16 0.034332163 -0.025790248 -0.085190207 13 8 0.008715235 0.014764608 0.029534311 14 6 -0.030847768 0.022210381 -0.016855495 15 1 0.002468497 0.009504934 0.011992800 16 1 0.020950700 0.000009697 0.025913445 17 6 -0.045704157 0.044565301 0.034082651 18 1 0.006840936 -0.016934443 0.001268960 19 1 0.008244329 -0.013542034 -0.013798036 ------------------------------------------------------------------- Cartesian Forces: Max 0.085190207 RMS 0.031212911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051085734 RMS 0.013217964 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00566 0.00821 0.01606 Eigenvalues --- 0.01818 0.01962 0.02219 0.02685 0.03103 Eigenvalues --- 0.03493 0.05355 0.05580 0.06586 0.07033 Eigenvalues --- 0.08222 0.09100 0.09315 0.10154 0.11361 Eigenvalues --- 0.11942 0.12885 0.13281 0.15328 0.15653 Eigenvalues --- 0.16000 0.16000 0.16083 0.18051 0.18660 Eigenvalues --- 0.21099 0.24571 0.26722 0.26843 0.27992 Eigenvalues --- 0.28377 0.28998 0.29689 0.29826 0.31408 Eigenvalues --- 0.31447 0.31531 0.31577 0.34678 0.37107 Eigenvalues --- 0.37230 0.37230 0.37373 0.40582 0.50075 Eigenvalues --- 0.64568 RFO step: Lambda=-8.25022309D-02 EMin= 2.36276824D-03 Quartic linear search produced a step of 0.53462. Iteration 1 RMS(Cart)= 0.11958393 RMS(Int)= 0.02425531 Iteration 2 RMS(Cart)= 0.02818791 RMS(Int)= 0.00904916 Iteration 3 RMS(Cart)= 0.00158363 RMS(Int)= 0.00891049 Iteration 4 RMS(Cart)= 0.00002736 RMS(Int)= 0.00891046 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00891046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90556 -0.00970 0.00750 -0.03409 -0.02665 2.87891 R2 2.60358 0.00672 -0.09799 0.08535 -0.01274 2.59084 R3 2.08222 -0.00320 -0.01210 -0.00134 -0.01344 2.06878 R4 2.15246 -0.01133 0.01213 -0.04235 -0.03021 2.12225 R5 2.91434 -0.01032 0.01058 -0.03894 -0.03011 2.88423 R6 3.24203 0.05109 0.12784 0.01797 0.14631 3.38834 R7 2.87121 0.00338 -0.00465 0.00623 0.00123 2.87244 R8 2.09910 -0.00160 -0.00689 -0.00020 -0.00709 2.09201 R9 2.89007 0.00676 0.00210 0.01628 0.02074 2.91082 R10 2.80428 -0.01733 -0.02848 -0.03265 -0.06187 2.74241 R11 2.06323 0.00160 -0.01886 0.01797 -0.00089 2.06234 R12 2.76285 0.03094 -0.04131 0.12231 0.08152 2.84437 R13 2.54371 0.02796 -0.13061 0.19845 0.06784 2.61155 R14 2.69710 -0.02789 -0.07594 -0.03542 -0.11136 2.58574 R15 3.03684 0.03917 0.05709 0.03870 0.09529 3.13212 R16 2.86185 -0.03398 -0.10478 -0.01860 -0.12338 2.73846 R17 2.03209 0.00676 0.00359 0.01636 0.01995 2.05204 R18 2.02308 0.00614 0.00038 0.01670 0.01708 2.04016 R19 2.05753 0.00493 0.01266 0.00527 0.01793 2.07547 R20 2.05833 0.00416 0.01295 0.00281 0.01575 2.07408 A1 1.94117 0.00719 0.00800 0.02874 0.03384 1.97501 A2 1.96975 0.00200 0.02040 0.02290 0.03084 2.00059 A3 1.99149 0.00838 0.02325 0.06944 0.08488 2.07637 A4 1.92113 0.00189 0.00227 0.00527 0.00651 1.92764 A5 1.89426 0.00323 -0.00326 0.02719 0.02388 1.91814 A6 1.90591 -0.00434 0.00081 -0.02892 -0.02687 1.87904 A7 1.91500 -0.00221 -0.00218 -0.00631 -0.00832 1.90668 A8 1.94403 0.00335 0.00948 0.02182 0.03075 1.97477 A9 1.88247 -0.00199 -0.00750 -0.01930 -0.02658 1.85589 A10 1.96985 0.00567 0.01839 0.01818 0.03535 2.00521 A11 1.85704 -0.00695 -0.01586 -0.01822 -0.03086 1.82619 A12 1.91199 0.00071 0.00277 -0.00590 -0.00363 1.90836 A13 1.96355 0.00500 0.01616 0.02657 0.04036 2.00391 A14 1.83430 -0.00935 -0.02938 -0.02129 -0.04997 1.78433 A15 1.92791 0.00531 0.00841 0.00060 0.00921 1.93713 A16 1.98808 0.00163 0.02489 -0.01681 0.00598 1.99407 A17 1.96059 0.01010 0.01247 0.09117 0.09738 2.05797 A18 1.94770 0.00402 0.01247 0.04075 0.04216 1.98986 A19 1.92739 -0.00453 0.00295 -0.01578 -0.01934 1.90805 A20 2.03210 0.01223 0.04311 0.06385 0.09812 2.13022 A21 1.93017 0.00965 0.00148 0.09526 0.08471 2.01488 A22 1.93867 0.00388 0.00733 0.01254 0.01922 1.95789 A23 1.98210 0.01073 0.02555 0.05553 0.07942 2.06152 A24 1.90303 -0.00108 -0.00793 0.02275 0.00836 1.91139 A25 2.00619 0.01333 0.03177 0.03461 0.06680 2.07299 A26 1.74345 -0.01824 -0.06155 -0.00523 -0.06570 1.67774 A27 1.90039 -0.00007 -0.00411 -0.00542 -0.01021 1.89018 A28 1.94277 0.00499 0.01202 0.00567 0.01468 1.95746 A29 2.04371 0.01414 0.04351 0.07579 0.07977 2.12348 A30 2.08583 0.01905 0.05857 0.08677 0.10592 2.19175 A31 1.95352 -0.00549 0.01040 0.01641 -0.01389 1.93963 A32 2.05018 0.00908 0.04460 0.03980 0.05672 2.10690 A33 2.13860 0.01019 0.07623 0.01853 0.06725 2.20585 A34 1.91964 0.00022 -0.00295 0.04229 0.01052 1.93016 D1 3.05714 -0.00738 -0.03057 -0.03049 -0.06227 2.99487 D2 0.96111 -0.00780 -0.02726 -0.04271 -0.07113 0.88998 D3 -1.08680 -0.00483 -0.01686 -0.01887 -0.03759 -1.12439 D4 -0.96189 0.01218 0.02237 0.11007 0.13195 -0.82994 D5 -3.05792 0.01176 0.02567 0.09785 0.12308 -2.93484 D6 1.17736 0.01473 0.03608 0.12169 0.15662 1.33398 D7 0.04689 0.00772 0.01651 0.03391 0.05212 0.09900 D8 -2.18929 -0.00826 -0.02973 -0.08919 -0.12109 -2.31038 D9 -2.20577 -0.00872 -0.03535 -0.08361 -0.12139 -2.32716 D10 1.84124 -0.02470 -0.08159 -0.20670 -0.29460 1.54664 D11 -0.95163 0.01266 0.03102 0.07420 0.10398 -0.84765 D12 -3.10414 0.00305 0.01782 -0.00716 0.00822 -3.09591 D13 -3.05147 0.00970 0.03156 0.05493 0.08631 -2.96515 D14 1.07921 0.00010 0.01836 -0.02643 -0.00944 1.06977 D15 1.11121 0.00817 0.02594 0.04402 0.07013 1.18134 D16 -1.04130 -0.00144 0.01274 -0.03734 -0.02562 -1.06692 D17 0.99620 -0.00170 -0.01458 0.00710 -0.00591 0.99029 D18 -1.04090 0.00132 0.00514 0.00521 0.01038 -1.03052 D19 3.12167 -0.00008 -0.00517 0.00840 0.00368 3.12535 D20 1.08457 0.00295 0.01455 0.00651 0.01998 1.10455 D21 -1.05914 -0.00206 -0.00686 0.00139 -0.00566 -1.06480 D22 -3.09624 0.00097 0.01286 -0.00050 0.01064 -3.08560 D23 3.06630 -0.00977 -0.02715 -0.05942 -0.08883 2.97747 D24 -0.97413 0.00921 0.01867 0.08883 0.10676 -0.86736 D25 -1.05519 -0.00477 -0.00620 -0.02724 -0.03707 -1.09226 D26 1.18756 0.01421 0.03962 0.12101 0.15853 1.34609 D27 1.02908 -0.00206 -0.00377 -0.04016 -0.04534 0.98374 D28 -3.01136 0.01693 0.04205 0.10809 0.15026 -2.86110 D29 1.02408 0.00351 -0.00479 0.04983 0.04496 1.06904 D30 -1.19557 -0.01622 -0.04224 -0.12315 -0.16447 -1.36004 D31 -3.09351 0.00894 0.01755 0.07680 0.09362 -2.99989 D32 0.97003 -0.01079 -0.01990 -0.09618 -0.11581 0.85422 D33 -1.04978 0.00386 -0.00347 0.06729 0.06238 -0.98740 D34 3.01375 -0.01587 -0.04093 -0.10570 -0.14705 2.86670 D35 -1.01473 0.00369 0.00831 0.02220 0.02877 -0.98596 D36 -3.13572 0.00201 0.00209 0.01614 0.01738 -3.11834 D37 1.02540 -0.00123 -0.00438 -0.00318 -0.00555 1.01985 D38 -0.04400 -0.01108 -0.01595 -0.07268 -0.08801 -0.13201 D39 2.15320 0.00463 0.01596 0.02389 0.03939 2.19258 D40 2.23091 0.00942 0.04356 0.07701 0.11806 2.34897 D41 -1.85507 0.02514 0.07547 0.17358 0.24545 -1.60962 D42 -0.69223 -0.00462 -0.02199 0.01073 -0.00816 -0.70039 D43 1.75991 0.03481 0.10812 0.28546 0.40491 2.16482 D44 -2.91051 -0.01738 -0.06038 -0.10765 -0.17937 -3.08988 D45 -0.45836 0.02205 0.06972 0.16707 0.23370 -0.22467 D46 -2.47454 0.02152 0.07410 0.12806 0.20708 -2.26746 D47 1.32944 -0.01135 -0.06607 -0.05696 -0.12502 1.20442 D48 1.63676 0.00958 0.05276 0.05442 0.10917 1.74593 D49 -0.84244 -0.02328 -0.08741 -0.13059 -0.22293 -1.06537 D50 0.02559 0.00020 0.00861 -0.01614 -0.00757 0.01802 D51 2.03060 -0.00734 -0.02398 -0.02286 -0.04693 1.98367 Item Value Threshold Converged? Maximum Force 0.051086 0.000450 NO RMS Force 0.013218 0.000300 NO Maximum Displacement 0.630160 0.001800 NO RMS Displacement 0.132506 0.001200 NO Predicted change in Energy=-9.579445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916205 -0.510929 -0.160020 2 6 0 0.602773 -0.552591 -0.050980 3 6 0 -0.373490 1.855214 -0.065346 4 6 0 -1.426863 0.759746 -0.094538 5 1 0 -1.341324 -1.216691 -0.880892 6 1 0 -2.270873 0.937324 0.574148 7 1 0 -0.767625 2.883682 -0.176958 8 1 0 0.960323 -1.612946 0.044064 9 6 0 0.414908 1.602437 1.233565 10 6 0 1.058076 0.243114 1.169285 11 8 0 0.485447 1.727169 -1.228047 12 16 0 1.274324 0.291968 -1.483008 13 8 0 0.803308 -0.386489 -2.673732 14 6 0 -0.075620 1.969206 2.472398 15 1 0 -0.601083 2.907576 2.622451 16 1 0 -0.210991 1.308208 3.315194 17 6 0 2.402092 0.362163 1.396722 18 1 0 2.826033 0.136831 2.384516 19 1 0 3.116678 0.934564 0.791448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523456 0.000000 3 C 2.429431 2.598234 0.000000 4 C 1.371012 2.417343 1.520032 0.000000 5 H 1.094752 2.215693 3.322412 2.128843 0.000000 6 H 2.114608 3.296737 2.202620 1.091342 2.760613 7 H 3.397903 3.701599 1.107044 2.225420 4.199728 8 H 2.185737 1.123044 3.717413 3.368610 2.511999 9 C 2.860115 2.515849 1.540338 2.422005 3.937355 10 C 2.496681 1.526268 2.484464 2.835327 3.477266 11 O 2.848577 2.568376 1.451221 2.424393 3.481942 12 S 2.682043 1.793032 2.677461 3.072959 3.078995 13 O 3.048107 2.635646 3.635075 3.597188 2.915983 14 C 3.713122 3.631407 2.557707 3.142898 4.795467 15 H 4.419007 4.535335 2.895430 3.560494 5.461772 16 H 3.985436 3.931402 3.428363 3.661342 5.025924 17 C 3.767868 2.483982 3.474291 4.128296 4.657625 18 H 4.571499 3.368952 4.380824 4.961941 5.464593 19 H 4.388494 3.039907 3.709847 4.632418 5.224787 6 7 8 9 10 6 H 0.000000 7 H 2.571425 0.000000 8 H 4.150361 4.822273 0.000000 9 C 2.844403 2.242666 3.471466 0.000000 10 C 3.452248 3.481114 2.172702 1.505176 0.000000 11 O 3.386600 2.003123 3.605571 2.465780 2.877069 12 S 4.149313 3.548564 2.461553 3.136191 2.661543 13 O 4.663882 4.404059 2.985845 4.401551 3.902575 14 C 3.080141 2.886906 4.449921 1.381971 2.441877 15 H 3.296307 2.804460 5.433340 2.159776 3.458881 16 H 3.448769 3.871316 4.539318 2.193513 2.711067 17 C 4.779544 4.345300 2.794537 2.348147 1.368313 18 H 5.467786 5.198146 3.467032 3.047329 2.147966 19 H 5.391932 4.452491 3.420271 2.817992 2.204247 11 12 13 14 15 11 O 0.000000 12 S 1.657448 0.000000 13 O 2.580425 1.449133 0.000000 14 C 3.750556 4.503411 5.727519 0.000000 15 H 4.171360 5.216642 6.393179 1.085894 0.000000 16 H 4.615365 5.124612 6.306191 1.079606 1.786069 17 C 3.525079 3.093482 4.436800 3.143043 4.123178 18 H 4.588914 4.170086 5.472766 3.432916 4.413476 19 H 3.410272 2.996723 4.370851 3.753244 4.589890 16 17 18 19 16 H 0.000000 17 C 3.376942 0.000000 18 H 3.385529 1.098289 0.000000 19 H 4.193123 1.097557 1.805192 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 0.268030 -1.003707 1.482553 2 6 0 0.388189 0.449146 1.040174 3 6 0 -0.618403 -1.111677 -0.776808 4 6 0 -0.329760 -1.805292 0.544585 5 1 0 1.133873 -1.386176 2.032569 6 1 0 -1.124156 -2.475692 0.877040 7 1 0 -0.948270 -1.782871 -1.593039 8 1 0 0.740113 1.090787 1.892039 9 6 0 -1.613285 0.008542 -0.419094 10 6 0 -0.966017 0.957710 0.553366 11 8 0 0.614062 -0.561565 -1.310145 12 16 0 1.484345 0.497101 -0.377960 13 8 0 2.766022 -0.050422 0.018913 14 6 0 -2.954069 -0.243998 -0.199172 15 1 0 -3.509078 -0.949265 -0.810505 16 1 0 -3.503647 0.013959 0.693560 17 6 0 -1.037634 2.233304 0.063458 18 1 0 -1.805723 2.930520 0.424247 19 1 0 -0.595621 2.596851 -0.873072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7827765 1.0086309 0.8693263 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.2820318143 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.015341 -0.004389 -0.003499 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.190817131140 A.U. after 19 cycles NFock= 18 Conv=0.70D-08 -V/T= 1.0056 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 0.018839922 0.028327879 -0.049545991 2 6 -0.020424389 -0.022281483 0.040626154 3 6 0.010067562 0.008128247 -0.000551935 4 6 0.018342317 -0.015250464 0.047340865 5 1 -0.009121411 -0.014250085 0.024254378 6 1 -0.015699400 0.005937569 -0.025291023 7 1 -0.000440978 -0.000076995 0.000407805 8 1 -0.002635236 0.005855089 -0.001175993 9 6 -0.041646591 -0.030225827 0.048728898 10 6 0.008965731 0.004142659 -0.049127848 11 8 -0.009015544 0.022625244 0.010600517 12 16 0.019374595 0.003524624 -0.010101526 13 8 -0.004993612 -0.007181542 -0.011967686 14 6 0.001679137 0.005689463 -0.045821228 15 1 0.002812583 -0.002764739 -0.001732300 16 1 0.018490536 0.002711519 0.000249216 17 6 0.003425198 0.018430559 0.030536772 18 1 0.002174814 -0.008854441 -0.001770812 19 1 -0.000195233 -0.004487275 -0.005658265 ------------------------------------------------------------------- Cartesian Forces: Max 0.049545991 RMS 0.020462580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049066417 RMS 0.008143834 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.00D-02 DEPred=-9.58D-02 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-01 DXNew= 8.4853D-01 2.9738D+00 Trust test= 8.36D-01 RLast= 9.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00240 0.00503 0.00560 0.00707 Eigenvalues --- 0.01071 0.01164 0.01454 0.02317 0.02978 Eigenvalues --- 0.03133 0.05229 0.05473 0.06682 0.07164 Eigenvalues --- 0.08413 0.09161 0.09877 0.10498 0.11965 Eigenvalues --- 0.12071 0.13607 0.14066 0.15001 0.15875 Eigenvalues --- 0.16000 0.16058 0.16378 0.18327 0.19564 Eigenvalues --- 0.21132 0.21798 0.26556 0.26971 0.27947 Eigenvalues --- 0.28727 0.29061 0.29801 0.30513 0.31397 Eigenvalues --- 0.31495 0.31534 0.31577 0.34127 0.37149 Eigenvalues --- 0.37230 0.37231 0.37425 0.48117 0.50795 Eigenvalues --- 0.64262 RFO step: Lambda=-6.47136079D-02 EMin= 2.35438274D-03 Quartic linear search produced a step of 0.80706. Iteration 1 RMS(Cart)= 0.09112748 RMS(Int)= 0.04027139 Iteration 2 RMS(Cart)= 0.04680559 RMS(Int)= 0.01149517 Iteration 3 RMS(Cart)= 0.00331597 RMS(Int)= 0.01094995 Iteration 4 RMS(Cart)= 0.00002100 RMS(Int)= 0.01094994 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.01094994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87891 -0.00778 -0.02151 -0.01836 -0.03834 2.84057 R2 2.59084 -0.00532 -0.01028 -0.00958 -0.01757 2.57326 R3 2.06878 -0.00324 -0.01084 -0.00556 -0.01640 2.05238 R4 2.12225 -0.00647 -0.02438 -0.01228 -0.03666 2.08558 R5 2.88423 -0.01071 -0.02430 -0.03205 -0.05840 2.82583 R6 3.38834 0.01980 0.11808 -0.01910 0.09875 3.48709 R7 2.87244 -0.00111 0.00100 -0.01167 -0.01142 2.86103 R8 2.09201 0.00004 -0.00572 0.00387 -0.00186 2.09015 R9 2.91082 -0.00984 0.01674 -0.05442 -0.03285 2.87797 R10 2.74241 -0.00609 -0.04994 0.01173 -0.04056 2.70185 R11 2.06234 -0.00239 -0.00072 -0.00718 -0.00790 2.05444 R12 2.84437 -0.00370 0.06580 -0.05641 0.01135 2.85572 R13 2.61155 -0.04907 0.05475 -0.21112 -0.15637 2.45518 R14 2.58574 0.00959 -0.08988 0.10046 0.01058 2.59632 R15 3.13212 0.01454 0.07690 -0.00417 0.06817 3.20030 R16 2.73846 0.01482 -0.09958 0.10850 0.00892 2.74739 R17 2.05204 -0.00399 0.01610 -0.02210 -0.00599 2.04605 R18 2.04016 -0.00378 0.01379 -0.02003 -0.00624 2.03392 R19 2.07547 0.00106 0.01447 -0.00482 0.00966 2.08512 R20 2.07408 0.00065 0.01271 -0.00545 0.00726 2.08135 A1 1.97501 0.00380 0.02731 0.01566 0.03698 2.01200 A2 2.00059 0.00121 0.02489 0.03487 0.02745 2.02804 A3 2.07637 0.00494 0.06851 0.04534 0.09120 2.16757 A4 1.92764 0.00080 0.00526 0.00468 0.00705 1.93469 A5 1.91814 0.00219 0.01928 0.01799 0.03773 1.95587 A6 1.87904 -0.00168 -0.02169 -0.01831 -0.03685 1.84219 A7 1.90668 0.00020 -0.00672 0.00993 0.00339 1.91007 A8 1.97477 0.00107 0.02481 0.01070 0.03349 2.00827 A9 1.85589 -0.00263 -0.02145 -0.02567 -0.04613 1.80976 A10 2.00521 0.00161 0.02853 -0.00123 0.02539 2.03059 A11 1.82619 -0.00358 -0.02490 -0.00413 -0.02609 1.80010 A12 1.90836 0.00356 -0.00293 0.01318 0.01236 1.92072 A13 2.00391 0.00293 0.03258 0.00660 0.03546 2.03937 A14 1.78433 -0.00487 -0.04033 0.00133 -0.03959 1.74474 A15 1.93713 0.00076 0.00744 -0.01580 -0.00714 1.92998 A16 1.99407 -0.00112 0.00483 -0.01250 -0.01115 1.98291 A17 2.05797 0.00550 0.07859 0.05267 0.11330 2.17126 A18 1.98986 0.00308 0.03402 0.03950 0.04626 2.03612 A19 1.90805 0.00315 -0.01560 0.02573 0.00161 1.90966 A20 2.13022 0.00094 0.07919 0.00480 0.06231 2.19252 A21 2.01488 0.00258 0.06837 0.03159 0.07509 2.08997 A22 1.95789 0.00000 0.01551 -0.00160 0.00903 1.96692 A23 2.06152 0.01248 0.06410 0.07486 0.13313 2.19465 A24 1.91139 -0.00281 0.00674 0.01491 0.00311 1.91450 A25 2.07299 0.00107 0.05391 -0.02032 0.03238 2.10537 A26 1.67774 -0.00688 -0.05303 0.01514 -0.03928 1.63846 A27 1.89018 0.00204 -0.00824 0.01530 0.00711 1.89729 A28 1.95746 0.00227 0.01185 0.00426 0.01470 1.97216 A29 2.12348 0.00186 0.06438 -0.00331 0.02054 2.14401 A30 2.19175 -0.00386 0.08549 -0.05570 -0.01074 2.18101 A31 1.93963 0.00487 -0.01121 0.06665 0.01475 1.95438 A32 2.10690 0.00353 0.04578 0.01156 0.03219 2.13909 A33 2.20585 -0.00268 0.05427 -0.04034 -0.01121 2.19464 A34 1.93016 0.00235 0.00849 0.03568 0.01902 1.94918 D1 2.99487 -0.00477 -0.05025 -0.01594 -0.06867 2.92621 D2 0.88998 -0.00695 -0.05741 -0.04295 -0.10338 0.78660 D3 -1.12439 -0.00405 -0.03034 -0.01185 -0.04731 -1.17170 D4 -0.82994 0.00968 0.10649 0.12210 0.22479 -0.60515 D5 -2.93484 0.00751 0.09933 0.09509 0.19008 -2.74475 D6 1.33398 0.01040 0.12640 0.12620 0.24615 1.58013 D7 0.09900 0.00477 0.04206 0.01252 0.05804 0.15704 D8 -2.31038 -0.00596 -0.09773 -0.10484 -0.20714 -2.51752 D9 -2.32716 -0.00876 -0.09797 -0.12693 -0.23255 -2.55970 D10 1.54664 -0.01949 -0.23776 -0.24429 -0.49772 1.04892 D11 -0.84765 0.00825 0.08391 0.06115 0.14223 -0.70542 D12 -3.09591 0.00051 0.00664 -0.03067 -0.02995 -3.12587 D13 -2.96515 0.00577 0.06966 0.03773 0.10622 -2.85894 D14 1.06977 -0.00197 -0.00762 -0.05409 -0.06597 1.00380 D15 1.18134 0.00594 0.05660 0.03461 0.09169 1.27303 D16 -1.06692 -0.00180 -0.02068 -0.05721 -0.08049 -1.14742 D17 0.99029 0.00058 -0.00477 0.01400 0.01136 1.00165 D18 -1.03052 0.00042 0.00838 -0.00125 0.00983 -1.02069 D19 3.12535 0.00110 0.00297 0.01390 0.01514 3.14049 D20 1.10455 0.00094 0.01612 -0.00136 0.01360 1.11815 D21 -1.06480 0.00022 -0.00457 0.01542 0.00739 -1.05741 D22 -3.08560 0.00007 0.00858 0.00017 0.00585 -3.07975 D23 2.97747 -0.00252 -0.07169 0.00689 -0.06526 2.91221 D24 -0.86736 0.00891 0.08616 0.12633 0.20931 -0.65806 D25 -1.09226 -0.00043 -0.02992 0.01139 -0.02239 -1.11465 D26 1.34609 0.01100 0.12794 0.13083 0.25217 1.59826 D27 0.98374 0.00025 -0.03659 -0.00284 -0.03895 0.94479 D28 -2.86110 0.01168 0.12127 0.11660 0.23561 -2.62548 D29 1.06904 0.00258 0.03629 0.02595 0.06186 1.13091 D30 -1.36004 -0.00736 -0.13274 -0.06974 -0.19902 -1.55905 D31 -2.99989 0.00385 0.07555 0.02562 0.09853 -2.90136 D32 0.85422 -0.00609 -0.09347 -0.07007 -0.16235 0.69187 D33 -0.98740 0.00004 0.05034 0.02061 0.06537 -0.92203 D34 2.86670 -0.00990 -0.11868 -0.07508 -0.19551 2.67119 D35 -0.98596 0.00215 0.02322 0.01895 0.03956 -0.94640 D36 -3.11834 0.00127 0.01403 0.01336 0.02623 -3.09211 D37 1.01985 0.00032 -0.00448 0.01275 0.01114 1.03099 D38 -0.13201 -0.00694 -0.07103 -0.05018 -0.12001 -0.25202 D39 2.19258 0.00785 0.03179 0.06550 0.09151 2.28409 D40 2.34897 0.00150 0.09528 0.02656 0.11967 2.46865 D41 -1.60962 0.01630 0.19809 0.14223 0.33119 -1.27844 D42 -0.70039 0.00510 -0.00658 0.13396 0.13989 -0.56049 D43 2.16482 0.01961 0.32679 0.18084 0.51710 2.68192 D44 -3.08988 -0.00555 -0.14476 0.03595 -0.11828 3.07503 D45 -0.22467 0.00896 0.18861 0.08283 0.25892 0.03426 D46 -2.26746 0.01223 0.16713 0.09510 0.26667 -2.00079 D47 1.20442 -0.00109 -0.10090 0.06060 -0.03636 1.16806 D48 1.74593 0.00363 0.08810 0.01429 0.09846 1.84439 D49 -1.06537 -0.00969 -0.17992 -0.02022 -0.20457 -1.26995 D50 0.01802 -0.00195 -0.00611 -0.02921 -0.03451 -0.01650 D51 1.98367 -0.00236 -0.03788 -0.00355 -0.04176 1.94191 Item Value Threshold Converged? Maximum Force 0.049066 0.000450 NO RMS Force 0.008144 0.000300 NO Maximum Displacement 0.831889 0.001800 NO RMS Displacement 0.129430 0.001200 NO Predicted change in Energy=-5.916677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898044 -0.519996 -0.239017 2 6 0 0.595008 -0.564934 -0.070841 3 6 0 -0.448214 1.837197 -0.040819 4 6 0 -1.460507 0.713725 -0.113202 5 1 0 -1.342715 -1.339607 -0.795846 6 1 0 -2.432187 0.902900 0.336211 7 1 0 -0.843490 2.862776 -0.164583 8 1 0 0.947421 -1.605602 0.033287 9 6 0 0.305377 1.541555 1.249177 10 6 0 1.051963 0.235414 1.106760 11 8 0 0.434301 1.774923 -1.163979 12 16 0 1.283456 0.352645 -1.516239 13 8 0 0.829197 -0.292419 -2.737401 14 6 0 -0.018939 1.973151 2.430925 15 1 0 -0.499902 2.929144 2.595358 16 1 0 0.229226 1.482640 3.356257 17 6 0 2.355685 0.401292 1.507294 18 1 0 2.736900 0.009451 2.465745 19 1 0 3.135351 0.945301 0.951185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503165 0.000000 3 C 2.407901 2.619054 0.000000 4 C 1.361712 2.421136 1.513990 0.000000 5 H 1.086072 2.209189 3.385598 2.167036 0.000000 6 H 2.170050 3.388825 2.225131 1.087162 2.738127 7 H 3.384031 3.718502 1.106062 2.236464 4.278754 8 H 2.158340 1.103643 3.715663 3.346469 2.450090 9 C 2.812995 2.502725 1.522955 2.379018 3.898643 10 C 2.486823 1.495363 2.476525 2.833654 3.440216 11 O 2.810223 2.587606 1.429755 2.412586 3.604664 12 S 2.674274 1.845287 2.716513 3.102938 3.206159 13 O 3.045829 2.690659 3.665869 3.625119 3.095713 14 C 3.757286 3.616302 2.512424 3.183843 4.810280 15 H 4.482049 4.529462 2.853848 3.628656 5.516596 16 H 4.267000 4.008910 3.482062 3.934918 5.260802 17 C 3.805934 2.554230 3.510033 4.157757 4.691838 18 H 4.561675 3.369257 4.446175 4.976464 5.394552 19 H 4.453309 3.127091 3.823806 4.723183 5.322217 6 7 8 9 10 6 H 0.000000 7 H 2.572132 0.000000 8 H 4.219728 4.817979 0.000000 9 C 2.955613 2.250386 3.434416 0.000000 10 C 3.630232 3.480242 2.133686 1.511184 0.000000 11 O 3.350783 1.953194 3.622801 2.427839 2.812090 12 S 4.188120 3.556913 2.519659 3.165070 2.635803 13 O 4.638157 4.401423 3.068409 4.419349 3.886619 14 C 3.370019 2.864957 4.414747 1.299224 2.433099 15 H 3.597657 2.782037 5.405819 2.094297 3.446794 16 H 4.066927 3.930879 4.592949 2.109279 2.700501 17 C 4.954470 4.369073 2.860687 2.360209 1.373912 18 H 5.661504 5.280083 3.424542 3.120847 2.176445 19 H 5.601560 4.555527 3.483774 2.907416 2.206502 11 12 13 14 15 11 O 0.000000 12 S 1.693525 0.000000 13 O 2.627832 1.453855 0.000000 14 C 3.628781 4.461208 5.706464 0.000000 15 H 4.041976 5.169520 6.370501 1.082722 0.000000 16 H 4.534315 5.111703 6.375223 1.076302 1.789684 17 C 3.565709 3.208395 4.563862 2.993773 3.965892 18 H 4.646907 4.252821 5.550062 3.384077 4.360997 19 H 3.529569 3.141487 4.522827 3.632582 4.455783 16 17 18 19 16 H 0.000000 17 C 3.018246 0.000000 18 H 3.041665 1.103400 0.000000 19 H 3.810337 1.101400 1.824410 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 0.366468 -0.970629 1.477752 2 6 0 0.380324 0.474263 1.063506 3 6 0 -0.595431 -1.176917 -0.720016 4 6 0 -0.240236 -1.820361 0.603608 5 1 0 1.125377 -1.271340 2.194118 6 1 0 -0.825550 -2.688360 0.896707 7 1 0 -0.879650 -1.863762 -1.539063 8 1 0 0.683659 1.121157 1.904663 9 6 0 -1.615182 -0.116336 -0.326739 10 6 0 -0.948622 0.922691 0.544925 11 8 0 0.563653 -0.570257 -1.296806 12 16 0 1.476840 0.553472 -0.418542 13 8 0 2.792347 0.054330 -0.052492 14 6 0 -2.900065 -0.293264 -0.250871 15 1 0 -3.437200 -0.979817 -0.893069 16 1 0 -3.564522 0.272981 0.378643 17 6 0 -1.244445 2.179597 0.075550 18 1 0 -1.960441 2.849287 0.581867 19 1 0 -0.835967 2.637457 -0.839104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7677258 1.0034055 0.8635058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0513770389 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.005795 -0.005736 -0.019868 Ang= 2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.139333435335 A.U. after 20 cycles NFock= 19 Conv=0.42D-08 -V/T= 1.0040 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 0.001734051 0.020127307 -0.025687379 2 6 -0.005297354 -0.009102334 0.017871013 3 6 0.000725186 0.001467534 -0.002665024 4 6 0.007481947 -0.014475059 0.025187856 5 1 -0.006910736 -0.006127413 0.016731546 6 1 -0.004828297 0.000888430 -0.020625655 7 1 -0.003500390 0.001394722 0.004619214 8 1 0.002243392 -0.001987067 -0.003590337 9 6 0.002465883 -0.051727241 -0.031201281 10 6 0.014712652 0.020395984 -0.025946448 11 8 0.005482633 0.010259860 -0.006456819 12 16 0.003579380 0.003843736 0.003354201 13 8 -0.003133808 -0.003270827 -0.006614919 14 6 -0.002976591 0.038018942 0.044665612 15 1 -0.005972067 -0.002278526 0.001500489 16 1 0.002874306 -0.000043373 0.001687435 17 6 -0.001561476 -0.009726179 0.009332407 18 1 -0.003603820 0.002633363 -0.000935152 19 1 -0.003514893 -0.000291858 -0.001226760 ------------------------------------------------------------------- Cartesian Forces: Max 0.051727241 RMS 0.014656090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056901267 RMS 0.006697064 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.15D-02 DEPred=-5.92D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 1.4270D+00 3.8162D+00 Trust test= 8.70D-01 RLast= 1.27D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00254 0.00338 0.00549 Eigenvalues --- 0.00684 0.00840 0.00964 0.01569 0.02518 Eigenvalues --- 0.02998 0.04993 0.05276 0.06774 0.07310 Eigenvalues --- 0.08351 0.08962 0.09824 0.12032 0.12579 Eigenvalues --- 0.12839 0.14442 0.14795 0.15571 0.16011 Eigenvalues --- 0.16037 0.16210 0.16560 0.18607 0.19825 Eigenvalues --- 0.21838 0.22814 0.26564 0.27060 0.27938 Eigenvalues --- 0.28949 0.29272 0.29776 0.31130 0.31444 Eigenvalues --- 0.31498 0.31573 0.33064 0.34449 0.37157 Eigenvalues --- 0.37230 0.37232 0.37433 0.47375 0.63401 Eigenvalues --- 0.65614 RFO step: Lambda=-3.27445397D-02 EMin= 2.30391904D-03 Quartic linear search produced a step of 0.32489. Iteration 1 RMS(Cart)= 0.07297800 RMS(Int)= 0.01903481 Iteration 2 RMS(Cart)= 0.01470059 RMS(Int)= 0.00423845 Iteration 3 RMS(Cart)= 0.00035015 RMS(Int)= 0.00422331 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00422331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84057 0.00264 -0.01246 0.01155 -0.00012 2.84045 R2 2.57326 -0.01066 -0.00571 -0.06283 -0.06718 2.50608 R3 2.05238 -0.00112 -0.00533 -0.00427 -0.00960 2.04278 R4 2.08558 0.00225 -0.01191 0.01368 0.00177 2.08735 R5 2.82583 -0.00200 -0.01897 -0.00372 -0.02290 2.80293 R6 3.48709 0.00447 0.03208 0.01187 0.04366 3.53074 R7 2.86103 0.00226 -0.00371 0.00252 -0.00115 2.85988 R8 2.09015 0.00203 -0.00060 0.00584 0.00524 2.09539 R9 2.87797 0.00554 -0.01067 0.01276 0.00366 2.88163 R10 2.70185 0.00747 -0.01318 0.02992 0.01557 2.71742 R11 2.05444 -0.00406 -0.00257 -0.01666 -0.01923 2.03521 R12 2.85572 -0.00447 0.00369 -0.04307 -0.03830 2.81742 R13 2.45518 0.05690 -0.05080 0.14549 0.09469 2.54987 R14 2.59632 -0.00704 0.00344 -0.02480 -0.02136 2.57496 R15 3.20030 0.00132 0.02215 0.00532 0.02483 3.22513 R16 2.74739 0.00799 0.00290 0.01604 0.01894 2.76633 R17 2.04605 0.00087 -0.00195 -0.00014 -0.00208 2.04396 R18 2.03392 0.00213 -0.00203 0.00301 0.00098 2.03489 R19 2.08512 -0.00299 0.00314 -0.00798 -0.00484 2.08028 R20 2.08135 -0.00201 0.00236 -0.00493 -0.00257 2.07877 A1 2.01200 0.00181 0.01201 0.01033 0.01940 2.03139 A2 2.02804 0.00146 0.00892 0.02768 0.01991 2.04795 A3 2.16757 -0.00071 0.02963 0.00390 0.01838 2.18595 A4 1.93469 0.00104 0.00229 0.00824 0.00844 1.94313 A5 1.95587 0.00145 0.01226 0.01041 0.02322 1.97909 A6 1.84219 -0.00123 -0.01197 -0.01160 -0.02202 1.82017 A7 1.91007 0.00087 0.00110 0.01593 0.01639 1.92646 A8 2.00827 -0.00084 0.01088 -0.00053 0.00951 2.01777 A9 1.80976 -0.00145 -0.01499 -0.02476 -0.03903 1.77073 A10 2.03059 -0.00005 0.00825 -0.00715 -0.00039 2.03020 A11 1.80010 0.00089 -0.00848 0.01579 0.00886 1.80895 A12 1.92072 0.00089 0.00402 -0.00204 0.00383 1.92456 A13 2.03937 -0.00085 0.01152 -0.01041 -0.00022 2.03915 A14 1.74474 -0.00109 -0.01286 0.00809 -0.00531 1.73944 A15 1.92998 0.00028 -0.00232 -0.00554 -0.00783 1.92216 A16 1.98291 0.00014 -0.00362 0.00792 0.00241 1.98533 A17 2.17126 0.00002 0.03681 0.00929 0.03268 2.20395 A18 2.03612 0.00204 0.01503 0.02967 0.02949 2.06561 A19 1.90966 -0.00255 0.00052 -0.01114 -0.01376 1.89590 A20 2.19252 -0.00243 0.02024 0.00542 0.01437 2.20689 A21 2.08997 0.00694 0.02440 0.04280 0.05639 2.14636 A22 1.96692 0.00197 0.00293 0.01433 0.01317 1.98009 A23 2.19465 0.00285 0.04325 0.03173 0.06846 2.26311 A24 1.91450 -0.00003 0.00101 0.02164 0.01053 1.92503 A25 2.10537 -0.00404 0.01052 -0.02495 -0.01547 2.08990 A26 1.63846 0.00061 -0.01276 0.00917 -0.00502 1.63344 A27 1.89729 0.00039 0.00231 0.00325 0.00560 1.90289 A28 1.97216 -0.00060 0.00478 -0.00092 0.00420 1.97636 A29 2.14401 0.00307 0.00667 0.01907 0.01885 2.16286 A30 2.18101 -0.00193 -0.00349 -0.01000 -0.02038 2.16064 A31 1.95438 -0.00089 0.00479 0.00739 0.00529 1.95968 A32 2.13909 -0.00074 0.01046 -0.00583 0.00077 2.13987 A33 2.19464 -0.00293 -0.00364 -0.01228 -0.01977 2.17487 A34 1.94918 0.00362 0.00618 0.01538 0.01771 1.96688 D1 2.92621 -0.00007 -0.02231 0.01626 -0.00699 2.91922 D2 0.78660 -0.00298 -0.03359 -0.01771 -0.05233 0.73427 D3 -1.17170 -0.00127 -0.01537 0.01294 -0.00481 -1.17651 D4 -0.60515 0.00603 0.07303 0.11953 0.19141 -0.41374 D5 -2.74475 0.00311 0.06176 0.08557 0.14607 -2.59868 D6 1.58013 0.00482 0.07997 0.11622 0.19359 1.77372 D7 0.15704 0.00014 0.01886 -0.02822 -0.00824 0.14881 D8 -2.51752 -0.00560 -0.06730 -0.14665 -0.21573 -2.73325 D9 -2.55970 -0.00711 -0.07555 -0.14692 -0.22470 -2.78440 D10 1.04892 -0.01286 -0.16171 -0.26536 -0.43219 0.61673 D11 -0.70542 0.00600 0.04621 0.06078 0.10642 -0.59900 D12 -3.12587 -0.00117 -0.00973 -0.04895 -0.06163 3.09568 D13 -2.85894 0.00303 0.03451 0.03160 0.06607 -2.79286 D14 1.00380 -0.00413 -0.02143 -0.07813 -0.10198 0.90182 D15 1.27303 0.00441 0.02979 0.03831 0.06922 1.34225 D16 -1.14742 -0.00275 -0.02615 -0.07142 -0.09884 -1.24626 D17 1.00165 0.00020 0.00369 0.00807 0.01365 1.01530 D18 -1.02069 0.00051 0.00319 0.00453 0.00983 -1.01086 D19 3.14049 0.00010 0.00492 0.00971 0.01411 -3.12858 D20 1.11815 0.00041 0.00442 0.00617 0.01029 1.12844 D21 -1.05741 -0.00026 0.00240 0.01232 0.01301 -1.04440 D22 -3.07975 0.00005 0.00190 0.00878 0.00919 -3.07056 D23 2.91221 0.00140 -0.02120 0.03756 0.01662 2.92884 D24 -0.65806 0.00615 0.06800 0.14101 0.20799 -0.45006 D25 -1.11465 0.00099 -0.00727 0.03188 0.02347 -1.09118 D26 1.59826 0.00573 0.08193 0.13532 0.21484 1.81311 D27 0.94479 0.00220 -0.01265 0.03301 0.02095 0.96574 D28 -2.62548 0.00695 0.07655 0.13646 0.21232 -2.41316 D29 1.13091 0.00063 0.02010 0.00737 0.02741 1.15832 D30 -1.55905 -0.00581 -0.06466 -0.08970 -0.15127 -1.71032 D31 -2.90136 0.00071 0.03201 0.00376 0.03423 -2.86713 D32 0.69187 -0.00573 -0.05275 -0.09331 -0.14444 0.54742 D33 -0.92203 -0.00102 0.02124 0.00366 0.02176 -0.90027 D34 2.67119 -0.00746 -0.06352 -0.09340 -0.15691 2.51428 D35 -0.94640 0.00063 0.01285 0.01364 0.02473 -0.92168 D36 -3.09211 0.00089 0.00852 0.01836 0.02639 -3.06572 D37 1.03099 0.00237 0.00362 0.02842 0.03317 1.06415 D38 -0.25202 -0.00365 -0.03899 -0.04545 -0.08358 -0.33560 D39 2.28409 0.00342 0.02973 0.05140 0.07615 2.36024 D40 2.46865 -0.00026 0.03888 0.03492 0.07588 2.54452 D41 -1.27844 0.00680 0.10760 0.13177 0.23561 -1.04283 D42 -0.56049 0.00763 0.04545 0.23937 0.28891 -0.27159 D43 2.68192 0.00432 0.16800 0.01949 0.19156 2.87349 D44 3.07503 0.00311 -0.03843 0.14691 0.10442 -3.10374 D45 0.03426 -0.00020 0.08412 -0.07296 0.00707 0.04133 D46 -2.00079 0.00137 0.08664 -0.05144 0.03773 -1.96306 D47 1.16806 0.00390 -0.01181 0.08453 0.07506 1.24312 D48 1.84439 -0.00625 0.03199 -0.15586 -0.12621 1.71818 D49 -1.26995 -0.00372 -0.06646 -0.01988 -0.08888 -1.35883 D50 -0.01650 -0.00157 -0.01121 -0.02506 -0.03556 -0.05205 D51 1.94191 -0.00098 -0.01357 -0.01720 -0.03073 1.91117 Item Value Threshold Converged? Maximum Force 0.056901 0.000450 NO RMS Force 0.006697 0.000300 NO Maximum Displacement 0.432241 0.001800 NO RMS Displacement 0.082321 0.001200 NO Predicted change in Energy=-2.828348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897698 -0.514979 -0.277389 2 6 0 0.592785 -0.574444 -0.092362 3 6 0 -0.466041 1.812413 -0.027158 4 6 0 -1.461072 0.678156 -0.144205 5 1 0 -1.383353 -1.392701 -0.680240 6 1 0 -2.490050 0.872486 0.107478 7 1 0 -0.876006 2.838092 -0.124228 8 1 0 0.944331 -1.617048 0.005030 9 6 0 0.293841 1.493389 1.255844 10 6 0 1.077919 0.242703 1.046469 11 8 0 0.432708 1.804487 -1.149662 12 16 0 1.276493 0.375656 -1.548635 13 8 0 0.805941 -0.246136 -2.787544 14 6 0 0.061754 2.019035 2.476715 15 1 0 -0.532746 2.906058 2.648936 16 1 0 0.450511 1.604184 3.391214 17 6 0 2.341050 0.389171 1.536115 18 1 0 2.640546 0.013575 2.526608 19 1 0 3.148977 0.935458 1.027285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503101 0.000000 3 C 2.380272 2.611983 0.000000 4 C 1.326160 2.406248 1.513382 0.000000 5 H 1.080993 2.218168 3.397165 2.140519 0.000000 6 H 2.146803 3.411366 2.235666 1.076988 2.641277 7 H 3.356637 3.715342 1.108833 2.237862 4.297227 8 H 2.165038 1.104578 3.708287 3.328093 2.436810 9 C 2.793584 2.486556 1.524891 2.388402 3.858875 10 C 2.495945 1.483246 2.449587 2.837922 3.422561 11 O 2.812608 2.608222 1.437995 2.421977 3.706811 12 S 2.671405 1.868389 2.723158 3.091633 3.309982 13 O 3.045577 2.723459 3.670872 3.602903 3.247823 14 C 3.863530 3.688941 2.567225 3.314541 4.867714 15 H 4.516643 4.571152 2.891710 3.691473 5.503296 16 H 4.446028 4.111199 3.545235 4.124423 5.377835 17 C 3.820442 2.576222 3.514143 4.166908 4.685987 18 H 4.545431 3.376107 4.405499 4.939452 5.334159 19 H 4.492385 3.172937 3.866427 4.763523 5.373824 6 7 8 9 10 6 H 0.000000 7 H 2.553906 0.000000 8 H 4.243023 4.814417 0.000000 9 C 3.074786 2.254189 3.415039 0.000000 10 C 3.742824 3.453173 2.135676 1.490917 0.000000 11 O 3.315350 1.957699 3.647187 2.429511 2.771003 12 S 4.144442 3.567321 2.548544 3.174907 2.606084 13 O 4.527254 4.408476 3.114004 4.431386 3.874608 14 C 3.666001 2.883602 4.484336 1.349331 2.496708 15 H 3.798087 2.795155 5.443389 2.149322 3.500800 16 H 4.468243 3.954809 4.699620 2.143974 2.783002 17 C 5.061040 4.370744 2.884434 2.342843 1.362611 18 H 5.736979 5.231727 3.448831 3.051510 2.164513 19 H 5.713898 4.598531 3.524309 2.918104 2.183932 11 12 13 14 15 11 O 0.000000 12 S 1.706667 0.000000 13 O 2.650852 1.463878 0.000000 14 C 3.651609 4.514392 5.779035 0.000000 15 H 4.071229 5.224546 6.425242 1.081619 0.000000 16 H 4.545326 5.156902 6.459649 1.076820 1.792386 17 C 3.585845 3.263303 4.631868 2.955736 3.978919 18 H 4.647244 4.312697 5.627916 3.267189 4.295486 19 H 3.587816 3.233410 4.630216 3.578538 4.479744 16 17 18 19 16 H 0.000000 17 C 2.914067 0.000000 18 H 2.841449 1.100839 0.000000 19 H 3.649257 1.100038 1.832032 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 0.426475 -0.973586 1.462384 2 6 0 0.377170 0.479032 1.079263 3 6 0 -0.566997 -1.195285 -0.689257 4 6 0 -0.142249 -1.825093 0.619657 5 1 0 1.068003 -1.247725 2.288117 6 1 0 -0.516137 -2.806007 0.860320 7 1 0 -0.852218 -1.894188 -1.501474 8 1 0 0.663744 1.127878 1.926002 9 6 0 -1.609498 -0.164113 -0.270727 10 6 0 -0.934365 0.898497 0.527952 11 8 0 0.551623 -0.542617 -1.314191 12 16 0 1.469192 0.594556 -0.432366 13 8 0 2.809425 0.114987 -0.090711 14 6 0 -2.949310 -0.321428 -0.299896 15 1 0 -3.453078 -1.107084 -0.846579 16 1 0 -3.639527 0.323754 0.216710 17 6 0 -1.355150 2.130760 0.126488 18 1 0 -2.136208 2.693831 0.660105 19 1 0 -1.006478 2.644981 -0.781305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7662096 0.9867867 0.8529137 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1692729006 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.002927 -0.003790 -0.014437 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.115675943453 A.U. after 19 cycles NFock= 18 Conv=0.28D-08 -V/T= 1.0034 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 0.014190657 -0.019255506 -0.013644764 2 6 -0.001288156 -0.009274252 0.006737711 3 6 -0.001270160 0.004601121 -0.001080900 4 6 -0.007344410 0.020911352 0.014953013 5 1 -0.003791936 -0.005157916 0.009082944 6 1 -0.004629272 0.002155109 -0.012774910 7 1 -0.002617592 -0.000021122 0.005099125 8 1 0.002263795 -0.000325470 -0.004292947 9 6 -0.006589448 -0.010962255 0.023442078 10 6 -0.000676941 0.015658250 -0.017444082 11 8 0.003388355 0.004169174 -0.002741514 12 16 -0.002266714 0.000313217 0.000692323 13 8 -0.000676049 0.001042055 0.001946146 14 6 0.007569737 0.003899520 -0.016703543 15 1 -0.000146268 -0.003377284 -0.001856490 16 1 0.000558593 0.000744625 -0.001668314 17 6 0.006640478 -0.005934084 0.011857543 18 1 -0.001271031 0.000355541 -0.000913814 19 1 -0.002043638 0.000457926 -0.000689604 ------------------------------------------------------------------- Cartesian Forces: Max 0.023442078 RMS 0.008279447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024723225 RMS 0.003896868 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.37D-02 DEPred=-2.83D-02 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 9.54D-01 DXNew= 2.4000D+00 2.8631D+00 Trust test= 8.36D-01 RLast= 9.54D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00249 0.00253 0.00443 0.00494 Eigenvalues --- 0.00584 0.00670 0.00779 0.01201 0.02117 Eigenvalues --- 0.03027 0.04940 0.05101 0.06868 0.07433 Eigenvalues --- 0.07966 0.08899 0.10057 0.12331 0.12841 Eigenvalues --- 0.14107 0.14610 0.15600 0.15861 0.16019 Eigenvalues --- 0.16047 0.16363 0.17437 0.19006 0.19771 Eigenvalues --- 0.22726 0.23472 0.26494 0.27161 0.27962 Eigenvalues --- 0.28968 0.29594 0.30071 0.31292 0.31459 Eigenvalues --- 0.31465 0.31572 0.33773 0.37140 0.37220 Eigenvalues --- 0.37229 0.37330 0.39811 0.46766 0.63869 Eigenvalues --- 0.71346 RFO step: Lambda=-1.95899478D-02 EMin= 2.40839907D-03 Quartic linear search produced a step of 0.55196. Iteration 1 RMS(Cart)= 0.08608109 RMS(Int)= 0.02295786 Iteration 2 RMS(Cart)= 0.01799335 RMS(Int)= 0.00323801 Iteration 3 RMS(Cart)= 0.00050309 RMS(Int)= 0.00318987 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00318987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84045 0.00043 -0.00007 0.00648 0.00623 2.84668 R2 2.50608 0.02472 -0.03708 0.11259 0.07586 2.58194 R3 2.04278 0.00251 -0.00530 0.01160 0.00630 2.04908 R4 2.08735 0.00065 0.00098 0.00446 0.00543 2.09278 R5 2.80293 0.00262 -0.01264 0.01193 -0.00043 2.80249 R6 3.53074 -0.00082 0.02410 -0.00820 0.01586 3.54661 R7 2.85988 0.00014 -0.00063 0.00504 0.00488 2.86475 R8 2.09539 0.00050 0.00289 0.00037 0.00326 2.09865 R9 2.88163 0.00224 0.00202 0.01070 0.01338 2.89500 R10 2.71742 0.00352 0.00859 0.00576 0.01344 2.73086 R11 2.03521 0.00183 -0.01061 0.01067 0.00006 2.03527 R12 2.81742 -0.00061 -0.02114 -0.00301 -0.02282 2.79461 R13 2.54987 -0.01918 0.05226 -0.08600 -0.03374 2.51613 R14 2.57496 0.00622 -0.01179 0.02159 0.00980 2.58476 R15 3.22513 0.00135 0.01371 -0.00415 0.00786 3.23299 R16 2.76633 -0.00187 0.01046 -0.01726 -0.00681 2.75952 R17 2.04396 -0.00298 -0.00115 -0.00764 -0.00878 2.03518 R18 2.03489 -0.00150 0.00054 -0.00389 -0.00335 2.03154 R19 2.08028 -0.00129 -0.00267 -0.00274 -0.00542 2.07487 R20 2.07877 -0.00095 -0.00142 -0.00206 -0.00348 2.07529 A1 2.03139 -0.00217 0.01071 -0.00811 0.00095 2.03234 A2 2.04795 0.00150 0.01099 0.00750 0.00968 2.05762 A3 2.18595 0.00111 0.01014 0.00390 0.00530 2.19125 A4 1.94313 -0.00077 0.00466 0.00710 0.01024 1.95336 A5 1.97909 0.00155 0.01282 -0.00811 0.00518 1.98427 A6 1.82017 -0.00075 -0.01215 -0.00450 -0.01587 1.80431 A7 1.92646 0.00229 0.00905 0.02226 0.03021 1.95667 A8 2.01777 0.00086 0.00525 -0.00659 -0.00161 2.01617 A9 1.77073 -0.00343 -0.02154 -0.01408 -0.03538 1.73535 A10 2.03020 -0.00143 -0.00021 -0.00220 -0.00381 2.02639 A11 1.80895 0.00204 0.00489 0.01773 0.02413 1.83309 A12 1.92456 0.00071 0.00211 -0.01629 -0.01324 1.91132 A13 2.03915 0.00012 -0.00012 -0.00869 -0.00975 2.02940 A14 1.73944 0.00155 -0.00293 0.02247 0.01934 1.75878 A15 1.92216 -0.00334 -0.00432 -0.01701 -0.02108 1.90108 A16 1.98533 -0.00247 0.00133 0.00209 0.00021 1.98554 A17 2.20395 0.00134 0.01804 0.00659 0.01335 2.21730 A18 2.06561 0.00164 0.01628 0.00784 0.01274 2.07835 A19 1.89590 0.00207 -0.00759 0.01748 0.00768 1.90358 A20 2.20689 -0.00595 0.00793 -0.01713 -0.02012 2.18677 A21 2.14636 0.00467 0.03113 0.02160 0.04275 2.18911 A22 1.98009 0.00218 0.00727 0.01305 0.01751 1.99760 A23 2.26311 0.00163 0.03779 0.01148 0.03974 2.30285 A24 1.92503 -0.00215 0.00581 0.01476 0.00915 1.93418 A25 2.08990 -0.00106 -0.00854 -0.00794 -0.01794 2.07196 A26 1.63344 0.00397 -0.00277 0.03276 0.02904 1.66248 A27 1.90289 -0.00122 0.00309 -0.00767 -0.00431 1.89858 A28 1.97636 -0.00018 0.00232 -0.00611 -0.00370 1.97266 A29 2.16286 -0.00175 0.01041 -0.01535 -0.00776 2.15511 A30 2.16064 0.00029 -0.01125 0.01180 -0.00225 2.15839 A31 1.95968 0.00146 0.00292 0.00375 0.00384 1.96352 A32 2.13987 0.00002 0.00043 -0.00259 -0.00342 2.13644 A33 2.17487 -0.00199 -0.01091 -0.00542 -0.01759 2.15728 A34 1.96688 0.00193 0.00977 0.00442 0.01292 1.97981 D1 2.91922 0.00163 -0.00386 0.07343 0.06925 2.98847 D2 0.73427 -0.00203 -0.02888 0.04421 0.01518 0.74945 D3 -1.17651 0.00173 -0.00265 0.06657 0.06278 -1.11373 D4 -0.41374 0.00408 0.10565 0.09126 0.19694 -0.21680 D5 -2.59868 0.00042 0.08062 0.06203 0.14287 -2.45581 D6 1.77372 0.00418 0.10685 0.08439 0.19047 1.96419 D7 0.14881 -0.00107 -0.00455 -0.07726 -0.08203 0.06678 D8 -2.73325 -0.00354 -0.11907 -0.15266 -0.27243 -3.00568 D9 -2.78440 -0.00374 -0.12403 -0.09696 -0.22124 -3.00564 D10 0.61673 -0.00621 -0.23855 -0.17236 -0.41164 0.20509 D11 -0.59900 0.00103 0.05874 -0.00864 0.05064 -0.54836 D12 3.09568 -0.00204 -0.03402 -0.10062 -0.13605 2.95963 D13 -2.79286 -0.00095 0.03647 -0.02967 0.00719 -2.78567 D14 0.90182 -0.00403 -0.05629 -0.12165 -0.17950 0.72232 D15 1.34225 -0.00110 0.03821 -0.02461 0.01545 1.35769 D16 -1.24626 -0.00418 -0.05456 -0.11659 -0.17124 -1.41750 D17 1.01530 0.00243 0.00753 0.01128 0.02009 1.03539 D18 -1.01086 0.00128 0.00543 0.00616 0.01301 -0.99785 D19 -3.12858 0.00143 0.00779 0.01295 0.02052 -3.10806 D20 1.12844 0.00027 0.00568 0.00782 0.01344 1.14188 D21 -1.04440 0.00238 0.00718 0.02738 0.03308 -1.01132 D22 -3.07056 0.00122 0.00508 0.02225 0.02599 -3.04456 D23 2.92884 0.00253 0.00918 0.07248 0.08179 3.01063 D24 -0.45006 0.00480 0.11480 0.14131 0.25596 -0.19410 D25 -1.09118 0.00338 0.01296 0.07429 0.08650 -1.00468 D26 1.81311 0.00565 0.11858 0.14312 0.26068 2.07378 D27 0.96574 0.00094 0.01156 0.05650 0.06869 1.03443 D28 -2.41316 0.00320 0.11719 0.12533 0.24286 -2.17030 D29 1.15832 0.00093 0.01513 -0.01424 0.00020 1.15852 D30 -1.71032 -0.00319 -0.08349 -0.10476 -0.18416 -1.89448 D31 -2.86713 0.00085 0.01890 -0.00838 0.00857 -2.85856 D32 0.54742 -0.00327 -0.07973 -0.09890 -0.17579 0.37163 D33 -0.90027 0.00056 0.01201 0.00306 0.01269 -0.88758 D34 2.51428 -0.00356 -0.08661 -0.08747 -0.17167 2.34261 D35 -0.92168 -0.00144 0.01365 -0.00174 0.01051 -0.91117 D36 -3.06572 -0.00096 0.01457 -0.00436 0.01026 -3.05546 D37 1.06415 -0.00047 0.01831 0.00086 0.02043 1.08458 D38 -0.33560 -0.00115 -0.04613 -0.00392 -0.05027 -0.38586 D39 2.36024 0.00226 0.04203 0.06921 0.10640 2.46663 D40 2.54452 0.00080 0.04188 0.07548 0.12246 2.66699 D41 -1.04283 0.00421 0.13004 0.14861 0.27913 -0.76370 D42 -0.27159 0.00356 0.15946 0.09824 0.25957 -0.01202 D43 2.87349 0.00285 0.10574 0.02007 0.12794 3.00143 D44 -3.10374 -0.00040 0.05763 -0.00255 0.05294 -3.05080 D45 0.04133 -0.00111 0.00390 -0.08072 -0.07868 -0.03735 D46 -1.96306 0.00173 0.02083 -0.00440 0.01820 -1.94486 D47 1.24312 0.00260 0.04143 0.06930 0.11235 1.35548 D48 1.71818 -0.00230 -0.06966 -0.09375 -0.16504 1.55314 D49 -1.35883 -0.00143 -0.04906 -0.02005 -0.07089 -1.42972 D50 -0.05205 -0.00114 -0.01963 -0.01853 -0.03829 -0.09034 D51 1.91117 -0.00060 -0.01696 -0.01251 -0.02970 1.88148 Item Value Threshold Converged? Maximum Force 0.024723 0.000450 NO RMS Force 0.003897 0.000300 NO Maximum Displacement 0.493141 0.001800 NO RMS Displacement 0.097257 0.001200 NO Predicted change in Energy=-1.608960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886117 -0.561413 -0.287717 2 6 0 0.610494 -0.592867 -0.119188 3 6 0 -0.508024 1.806130 0.005497 4 6 0 -1.485036 0.661843 -0.179429 5 1 0 -1.387527 -1.488529 -0.542297 6 1 0 -2.542080 0.866667 -0.153481 7 1 0 -0.940196 2.828475 -0.031569 8 1 0 0.998768 -1.628621 -0.065238 9 6 0 0.285872 1.450736 1.266591 10 6 0 1.101827 0.246435 1.000410 11 8 0 0.397111 1.854592 -1.119988 12 16 0 1.231941 0.429239 -1.565362 13 8 0 0.734788 -0.159986 -2.805547 14 6 0 0.174023 2.062493 2.443907 15 1 0 -0.491870 2.889848 2.622611 16 1 0 0.649811 1.715598 3.343357 17 6 0 2.328923 0.349225 1.595838 18 1 0 2.514681 0.009901 2.623408 19 1 0 3.172500 0.899789 1.158469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506398 0.000000 3 C 2.415406 2.649870 0.000000 4 C 1.366303 2.443189 1.515962 0.000000 5 H 1.084328 2.230093 3.453748 2.182952 0.000000 6 H 2.190809 3.474210 2.246163 1.077018 2.651626 7 H 3.399982 3.757379 1.110557 2.238974 4.370065 8 H 2.177434 1.107454 3.751391 3.380613 2.437542 9 C 2.799674 2.490397 1.531970 2.418562 3.835573 10 C 2.502760 1.483016 2.452370 2.873403 3.403957 11 O 2.859445 2.652770 1.445107 2.418632 3.833421 12 S 2.664570 1.876783 2.718621 3.058901 3.403837 13 O 3.021249 2.723850 3.648584 3.535466 3.375137 14 C 3.933261 3.716302 2.544947 3.405318 4.895468 15 H 4.531737 4.567491 2.832665 3.715079 5.476224 16 H 4.552862 4.161704 3.534132 4.251823 5.432815 17 C 3.835820 2.604199 3.563709 4.218481 4.664864 18 H 4.512923 3.392800 4.383679 4.927338 5.243492 19 H 4.549608 3.228670 3.961951 4.851725 5.421302 6 7 8 9 10 6 H 0.000000 7 H 2.535662 0.000000 8 H 4.332650 4.860702 0.000000 9 C 3.217926 2.255355 3.429931 0.000000 10 C 3.872235 3.449894 2.159181 1.478843 0.000000 11 O 3.247919 1.980277 3.688802 2.423062 2.752976 12 S 4.053145 3.581485 2.557250 3.155702 2.575564 13 O 4.338818 4.408109 3.120236 4.402074 3.845153 14 C 3.943810 2.820673 4.538759 1.331477 2.498513 15 H 4.000413 2.692478 5.464713 2.124786 3.486981 16 H 4.810065 3.893167 4.787911 2.124985 2.802171 17 C 5.201397 4.413873 2.905230 2.344310 1.367796 18 H 5.832323 5.189358 3.494505 2.980696 2.164770 19 H 5.863338 4.695774 3.551821 2.940724 2.177049 11 12 13 14 15 11 O 0.000000 12 S 1.710827 0.000000 13 O 2.648332 1.460276 0.000000 14 C 3.576917 4.456562 5.728057 0.000000 15 H 3.983602 5.154147 6.345950 1.076971 0.000000 16 H 4.472653 5.107751 6.429157 1.075044 1.789350 17 C 3.657012 3.347082 4.708795 2.880642 3.932671 18 H 4.679743 4.400802 5.715805 3.118338 4.163345 19 H 3.715615 3.377343 4.772733 3.463394 4.419463 16 17 18 19 16 H 0.000000 17 C 2.782124 0.000000 18 H 2.627826 1.097974 0.000000 19 H 3.435584 1.098197 1.835939 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 0.513802 -0.862885 1.530154 2 6 0 0.381255 0.566804 1.074463 3 6 0 -0.523836 -1.264164 -0.613783 4 6 0 0.009660 -1.817611 0.692823 5 1 0 1.048436 -1.053319 2.454096 6 1 0 -0.092885 -2.870278 0.896160 7 1 0 -0.823681 -2.014162 -1.375973 8 1 0 0.668958 1.282386 1.869211 9 6 0 -1.593660 -0.246030 -0.206586 10 6 0 -0.943776 0.885364 0.489529 11 8 0 0.535808 -0.575574 -1.314735 12 16 0 1.426858 0.624907 -0.482988 13 8 0 2.785205 0.202261 -0.153337 14 6 0 -2.906616 -0.407692 -0.357724 15 1 0 -3.350329 -1.283879 -0.799630 16 1 0 -3.640501 0.265200 0.047677 17 6 0 -1.526699 2.071813 0.138241 18 1 0 -2.387531 2.487261 0.678534 19 1 0 -1.281073 2.621178 -0.780401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7404672 0.9848287 0.8563835 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 351.6018899671 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 0.018026 -0.006157 -0.024059 Ang= 3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.103130513962 A.U. after 23 cycles NFock= 22 Conv=0.42D-08 -V/T= 1.0030 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 -0.006027790 0.023110136 0.002130392 2 6 -0.007135742 -0.004041948 0.006984100 3 6 -0.004289616 -0.004931913 -0.004788181 4 6 0.016866642 -0.020317105 0.001215318 5 1 -0.000939097 0.002126600 0.003164584 6 1 0.000688200 -0.001311320 -0.004895849 7 1 -0.000832208 -0.001813222 0.003991996 8 1 0.001330693 0.003108403 -0.003350742 9 6 0.003298553 -0.007547156 -0.008229791 10 6 -0.001935800 0.006563788 -0.011622717 11 8 0.000581660 0.000390911 0.000515224 12 16 0.000101641 0.002384726 0.002535350 13 8 -0.001723683 -0.000171986 -0.000702764 14 6 -0.000902290 0.002419806 0.005851360 15 1 0.001141433 0.001396894 -0.000564807 16 1 0.000456266 0.002260449 0.000440555 17 6 -0.000997493 0.000786438 0.010005055 18 1 0.001376357 -0.004782955 -0.001910589 19 1 -0.001057723 0.000369454 -0.000768495 ------------------------------------------------------------------- Cartesian Forces: Max 0.023110136 RMS 0.006004938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026017965 RMS 0.003311875 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.25D-02 DEPred=-1.61D-02 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 4.0363D+00 3.0922D+00 Trust test= 7.80D-01 RLast= 1.03D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00257 0.00310 0.00405 0.00438 Eigenvalues --- 0.00465 0.00696 0.00901 0.01450 0.01910 Eigenvalues --- 0.03088 0.04860 0.04930 0.06926 0.07418 Eigenvalues --- 0.07675 0.08881 0.10276 0.12532 0.13081 Eigenvalues --- 0.14601 0.14863 0.15962 0.15974 0.16020 Eigenvalues --- 0.16050 0.16527 0.18114 0.19344 0.20038 Eigenvalues --- 0.23854 0.24423 0.26818 0.27435 0.28055 Eigenvalues --- 0.28962 0.29678 0.30440 0.31412 0.31464 Eigenvalues --- 0.31564 0.31726 0.33886 0.37138 0.37222 Eigenvalues --- 0.37231 0.37351 0.46343 0.48027 0.64392 Eigenvalues --- 0.74568 RFO step: Lambda=-1.16014191D-02 EMin= 2.14380317D-03 Quartic linear search produced a step of 0.20655. Iteration 1 RMS(Cart)= 0.10339408 RMS(Int)= 0.01277918 Iteration 2 RMS(Cart)= 0.01299802 RMS(Int)= 0.00154085 Iteration 3 RMS(Cart)= 0.00045295 RMS(Int)= 0.00147885 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00147885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84668 -0.00463 0.00129 -0.01796 -0.01696 2.82972 R2 2.58194 -0.02602 0.01567 -0.05713 -0.04208 2.53985 R3 2.04908 -0.00213 0.00130 -0.00311 -0.00181 2.04727 R4 2.09278 -0.00260 0.00112 -0.00498 -0.00386 2.08892 R5 2.80249 -0.00344 -0.00009 -0.01530 -0.01433 2.78816 R6 3.54661 -0.00110 0.00328 -0.00924 -0.00593 3.54068 R7 2.86475 -0.00500 0.00101 -0.01346 -0.01272 2.85203 R8 2.09865 -0.00148 0.00067 -0.00117 -0.00050 2.09815 R9 2.89500 -0.00160 0.00276 0.00282 0.00515 2.90015 R10 2.73086 -0.00195 0.00278 0.00425 0.00683 2.73769 R11 2.03527 -0.00104 0.00001 -0.00358 -0.00357 2.03170 R12 2.79461 -0.00466 -0.00471 -0.02360 -0.02726 2.76735 R13 2.51613 0.00780 -0.00697 0.03736 0.03039 2.54652 R14 2.58476 0.00231 0.00202 0.02514 0.02716 2.61192 R15 3.23299 -0.00408 0.00162 -0.01024 -0.00894 3.22406 R16 2.75952 0.00125 -0.00141 0.02372 0.02232 2.78184 R17 2.03518 0.00027 -0.00181 -0.00459 -0.00640 2.02878 R18 2.03154 -0.00016 -0.00069 -0.00270 -0.00339 2.02815 R19 2.07487 -0.00008 -0.00112 -0.00548 -0.00659 2.06828 R20 2.07529 -0.00032 -0.00072 -0.00496 -0.00568 2.06961 A1 2.03234 0.00301 0.00020 0.00779 0.00717 2.03951 A2 2.05762 0.00029 0.00200 0.00869 0.01022 2.06785 A3 2.19125 -0.00328 0.00110 -0.01708 -0.01649 2.17476 A4 1.95336 0.00169 0.00211 0.01089 0.01245 1.96581 A5 1.98427 -0.00044 0.00107 -0.00278 -0.00110 1.98317 A6 1.80431 -0.00077 -0.00328 -0.00383 -0.00742 1.79689 A7 1.95667 -0.00032 0.00624 0.01827 0.02374 1.98041 A8 2.01617 -0.00165 -0.00033 -0.02151 -0.02161 1.99456 A9 1.73535 0.00128 -0.00731 -0.00598 -0.01327 1.72208 A10 2.02639 0.00163 -0.00079 -0.00820 -0.00907 2.01732 A11 1.83309 -0.00051 0.00498 0.03049 0.03497 1.86805 A12 1.91132 -0.00032 -0.00273 -0.00302 -0.00484 1.90648 A13 2.02940 -0.00166 -0.00201 -0.02625 -0.02770 2.00170 A14 1.75878 -0.00021 0.00399 0.02464 0.02832 1.78709 A15 1.90108 0.00118 -0.00435 -0.02032 -0.02485 1.87623 A16 1.98554 0.00294 0.00004 0.01198 0.00982 1.99536 A17 2.21730 -0.00325 0.00276 -0.01563 -0.01472 2.20257 A18 2.07835 0.00036 0.00263 0.00608 0.00684 2.08519 A19 1.90358 -0.00103 0.00159 0.00455 0.00555 1.90913 A20 2.18677 -0.00274 -0.00416 -0.03078 -0.03747 2.14930 A21 2.18911 0.00374 0.00883 0.02910 0.03550 2.22461 A22 1.99760 -0.00199 0.00362 0.00392 0.00584 2.00344 A23 2.30285 0.00049 0.00821 0.01861 0.02088 2.32373 A24 1.93418 0.00215 0.00189 0.01181 0.00759 1.94177 A25 2.07196 -0.00197 -0.00371 -0.03538 -0.03986 2.03210 A26 1.66248 -0.00142 0.00600 0.02276 0.02833 1.69081 A27 1.89858 -0.00033 -0.00089 -0.00487 -0.00548 1.89309 A28 1.97266 -0.00170 -0.00076 -0.01287 -0.01365 1.95901 A29 2.15511 -0.00127 -0.00160 -0.00470 -0.00901 2.14610 A30 2.15839 0.00259 -0.00046 0.01020 0.00703 2.16542 A31 1.96352 -0.00102 0.00079 0.01004 0.00813 1.97165 A32 2.13644 0.00120 -0.00071 0.01282 0.00726 2.14371 A33 2.15728 -0.00169 -0.00363 -0.01647 -0.02494 2.13234 A34 1.97981 0.00101 0.00267 0.02911 0.02693 2.00674 D1 2.98847 0.00152 0.01430 0.07344 0.08785 3.07632 D2 0.74945 0.00086 0.00313 0.04089 0.04407 0.79353 D3 -1.11373 -0.00004 0.01297 0.05090 0.06367 -1.05007 D4 -0.21680 0.00166 0.04068 0.06316 0.10418 -0.11261 D5 -2.45581 0.00100 0.02951 0.03061 0.06040 -2.39541 D6 1.96419 0.00010 0.03934 0.04062 0.07999 2.04419 D7 0.06678 -0.00040 -0.01694 -0.06290 -0.08012 -0.01334 D8 -3.00568 -0.00117 -0.05627 -0.10527 -0.16093 3.11658 D9 -3.00564 -0.00073 -0.04570 -0.05289 -0.09873 -3.10437 D10 0.20509 -0.00150 -0.08502 -0.09526 -0.17954 0.02554 D11 -0.54836 0.00155 0.01046 -0.01851 -0.00753 -0.55589 D12 2.95963 -0.00118 -0.02810 -0.14569 -0.17374 2.78590 D13 -2.78567 -0.00014 0.00148 -0.04730 -0.04576 -2.83143 D14 0.72232 -0.00287 -0.03708 -0.17448 -0.21196 0.51036 D15 1.35769 0.00119 0.00319 -0.02692 -0.02317 1.33452 D16 -1.41750 -0.00154 -0.03537 -0.15410 -0.18937 -1.60687 D17 1.03539 -0.00237 0.00415 0.00101 0.00551 1.04090 D18 -0.99785 0.00017 0.00269 0.00669 0.00984 -0.98800 D19 -3.10806 -0.00178 0.00424 -0.00072 0.00339 -3.10467 D20 1.14188 0.00076 0.00278 0.00495 0.00773 1.14961 D21 -1.01132 -0.00211 0.00683 0.00729 0.01346 -0.99786 D22 -3.04456 0.00043 0.00537 0.01297 0.01779 -3.02677 D23 3.01063 0.00195 0.01689 0.08281 0.09993 3.11056 D24 -0.19410 0.00249 0.05287 0.12053 0.17389 -0.02021 D25 -1.00468 0.00052 0.01787 0.06751 0.08569 -0.91899 D26 2.07378 0.00105 0.05384 0.10524 0.15965 2.23343 D27 1.03443 0.00146 0.01419 0.05864 0.07294 1.10737 D28 -2.17030 0.00200 0.05016 0.09637 0.14690 -2.02340 D29 1.15852 -0.00281 0.00004 -0.05486 -0.05521 1.10330 D30 -1.89448 -0.00258 -0.03804 -0.09092 -0.12711 -2.02159 D31 -2.85856 -0.00231 0.00177 -0.05950 -0.05876 -2.91732 D32 0.37163 -0.00207 -0.03631 -0.09555 -0.13065 0.24098 D33 -0.88758 -0.00274 0.00262 -0.05760 -0.05546 -0.94304 D34 2.34261 -0.00250 -0.03546 -0.09366 -0.12736 2.21525 D35 -0.91117 0.00210 0.00217 0.01180 0.01405 -0.89712 D36 -3.05546 0.00047 0.00212 0.00922 0.01124 -3.04423 D37 1.08458 0.00196 0.00422 0.03537 0.03943 1.12401 D38 -0.38586 0.00098 -0.01038 0.03494 0.02444 -0.36142 D39 2.46663 0.00298 0.02198 0.13716 0.15721 2.62384 D40 2.66699 0.00033 0.02529 0.06728 0.09557 2.76255 D41 -0.76370 0.00233 0.05765 0.16949 0.22833 -0.53537 D42 -0.01202 -0.00193 0.05361 -0.09533 -0.04153 -0.05354 D43 3.00143 0.00105 0.02643 0.06605 0.09266 3.09409 D44 -3.05080 -0.00134 0.01093 -0.13524 -0.12448 3.10790 D45 -0.03735 0.00163 -0.01625 0.02615 0.00970 -0.02765 D46 -1.94486 0.00561 0.00376 0.34775 0.35206 -1.59279 D47 1.35548 0.00129 0.02321 0.13726 0.16113 1.51661 D48 1.55314 0.00361 -0.03409 0.22537 0.19061 1.74375 D49 -1.42972 -0.00071 -0.01464 0.01487 -0.00032 -1.43003 D50 -0.09034 0.00000 -0.00791 -0.02047 -0.02853 -0.11887 D51 1.88148 -0.00155 -0.00613 -0.01815 -0.02455 1.85692 Item Value Threshold Converged? Maximum Force 0.026018 0.000450 NO RMS Force 0.003312 0.000300 NO Maximum Displacement 0.524308 0.001800 NO RMS Displacement 0.108856 0.001200 NO Predicted change in Energy=-9.097048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859189 -0.585710 -0.277171 2 6 0 0.631457 -0.576313 -0.135171 3 6 0 -0.562646 1.775468 0.026553 4 6 0 -1.483296 0.602549 -0.206786 5 1 0 -1.353588 -1.529743 -0.472269 6 1 0 -2.539960 0.771872 -0.310206 7 1 0 -1.053004 2.771129 0.057550 8 1 0 1.065416 -1.592977 -0.137611 9 6 0 0.287760 1.441075 1.259547 10 6 0 1.114344 0.266024 0.975770 11 8 0 0.337581 1.907208 -1.100846 12 16 0 1.182911 0.500187 -1.566115 13 8 0 0.658124 -0.078152 -2.813976 14 6 0 0.227242 2.142454 2.408600 15 1 0 -0.385878 3.015559 2.528405 16 1 0 0.783543 1.896813 3.292937 17 6 0 2.296613 0.300506 1.690925 18 1 0 2.448391 -0.267550 2.614056 19 1 0 3.164069 0.879157 1.356078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497423 0.000000 3 C 2.399031 2.642519 0.000000 4 C 1.344033 2.422194 1.509232 0.000000 5 H 1.083370 2.227794 3.434942 2.152667 0.000000 6 H 2.160813 3.450525 2.242851 1.075130 2.594451 7 H 3.379049 3.752321 1.110294 2.226603 4.343795 8 H 2.176733 1.105411 3.744858 3.364678 2.442862 9 C 2.790135 2.476534 1.534693 2.447427 3.810376 10 C 2.487999 1.475433 2.447801 2.873921 3.378207 11 O 2.885367 2.680814 1.448721 2.411860 3.881725 12 S 2.647776 1.873647 2.685126 2.994480 3.427964 13 O 2.999206 2.724862 3.604829 3.441870 3.411406 14 C 3.979519 3.745111 2.536286 3.483890 4.927825 15 H 4.589599 4.585974 2.797917 3.808965 5.531752 16 H 4.648350 4.229824 3.534999 4.365976 5.521358 17 C 3.823331 2.622247 3.622293 4.240312 4.620950 18 H 4.404600 3.309809 4.464912 4.916543 5.057033 19 H 4.582569 3.279685 4.057020 4.910912 5.436439 6 7 8 9 10 6 H 0.000000 7 H 2.518593 0.000000 8 H 4.315210 4.855020 0.000000 9 C 3.302720 2.238635 3.429617 0.000000 10 C 3.906859 3.437452 2.167464 1.464416 0.000000 11 O 3.192858 2.005484 3.702548 2.406495 2.758474 12 S 3.938386 3.576699 2.536881 3.109812 2.553569 13 O 4.149596 4.392268 3.102179 4.363349 3.832594 14 C 4.114341 2.749854 4.597736 1.347560 2.522090 15 H 4.210928 2.570979 5.518379 2.131382 3.495895 16 H 5.029295 3.821658 4.901709 2.142002 2.852747 17 C 5.255392 4.471222 2.905971 2.349994 1.382170 18 H 5.874977 5.294248 3.352767 3.069597 2.179074 19 H 5.943396 4.800983 3.570280 2.932273 2.173002 11 12 13 14 15 11 O 0.000000 12 S 1.706096 0.000000 13 O 2.641821 1.472085 0.000000 14 C 3.519051 4.405531 5.691401 0.000000 15 H 3.863069 5.055026 6.261152 1.073583 0.000000 16 H 4.416370 5.071533 6.419549 1.073250 1.789874 17 C 3.770050 3.447972 4.808551 2.861840 3.907511 18 H 4.794329 4.434489 5.718782 3.283876 4.338113 19 H 3.883606 3.550748 4.958382 3.365810 4.305890 16 17 18 19 16 H 0.000000 17 C 2.721033 0.000000 18 H 2.813728 1.094484 0.000000 19 H 3.233257 1.095189 1.846521 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 0.567763 -0.684066 1.596802 2 6 0 0.367369 0.683026 1.019587 3 6 0 -0.455123 -1.336699 -0.472769 4 6 0 0.163838 -1.724491 0.847945 5 1 0 1.062545 -0.772148 2.556554 6 1 0 0.254738 -2.764617 1.104421 7 1 0 -0.768328 -2.181284 -1.121870 8 1 0 0.662191 1.487217 1.718365 9 6 0 -1.561437 -0.317442 -0.168686 10 6 0 -0.967043 0.883142 0.422761 11 8 0 0.539336 -0.669909 -1.288390 12 16 0 1.376475 0.624903 -0.558031 13 8 0 2.762211 0.268203 -0.212291 14 6 0 -2.866262 -0.552353 -0.409863 15 1 0 -3.221351 -1.451576 -0.876650 16 1 0 -3.655721 0.132153 -0.164770 17 6 0 -1.707393 2.010237 0.119555 18 1 0 -2.418281 2.459321 0.820167 19 1 0 -1.602041 2.538001 -0.834282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7300947 0.9827243 0.8626385 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 351.6818058949 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999081 0.035299 -0.005066 -0.023799 Ang= 4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.549225303018E-01 A.U. after 36 cycles NFock= 35 Conv=0.32D-08 -V/T= 1.0016 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 -0.003410135 -0.000614007 -0.000825231 2 6 -0.010896560 -0.018768264 0.018623918 3 6 -0.005502349 0.007579510 0.002886057 4 6 0.004767557 -0.001190148 0.000547635 5 1 0.000197907 -0.000835645 0.000156222 6 1 -0.002029404 0.000242398 -0.000666708 7 1 -0.000434274 -0.001415997 0.000252135 8 1 0.002218172 0.000351275 -0.003569918 9 6 -0.004873530 0.029874467 -0.019586035 10 6 0.013771354 0.016607218 0.020474652 11 8 -0.000146576 -0.006758616 0.001594073 12 16 0.001609792 0.001324058 -0.021191025 13 8 0.003655374 0.005853620 0.016411353 14 6 0.003390635 -0.010430388 -0.015794133 15 1 -0.004289798 0.001883206 0.000339501 16 1 0.003707416 -0.002047281 0.002221882 17 6 0.007346539 -0.024047501 0.001904730 18 1 0.009136884 -0.014424820 -0.022270965 19 1 -0.018219003 0.016816915 0.018491855 ------------------------------------------------------------------- Cartesian Forces: Max 0.029874467 RMS 0.010901770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026837155 RMS 0.006577609 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.82D-02 DEPred=-9.10D-03 R= 5.30D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 5.0454D+00 2.5155D+00 Trust test= 5.30D+00 RLast= 8.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.43639 0.00005 0.00242 0.00274 0.00399 Eigenvalues --- 0.00435 0.00503 0.00776 0.01238 0.01761 Eigenvalues --- 0.03182 0.04679 0.04858 0.06795 0.07019 Eigenvalues --- 0.07688 0.08891 0.09814 0.12135 0.12332 Eigenvalues --- 0.13710 0.14902 0.15024 0.15952 0.15973 Eigenvalues --- 0.16012 0.16271 0.17121 0.18421 0.19702 Eigenvalues --- 0.20518 0.23515 0.25899 0.26660 0.27959 Eigenvalues --- 0.28490 0.28968 0.29909 0.31060 0.31435 Eigenvalues --- 0.31464 0.31569 0.33152 0.34427 0.37022 Eigenvalues --- 0.37227 0.37237 0.37286 0.46531 0.63918 Eigenvalues --- 0.68461 RFO step: Lambda=-1.43898302D+00 EMin=-1.43639235D+00 I= 1 Eig= -1.44D+00 Dot1= -3.66D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.66D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.56D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07846568 RMS(Int)= 0.00530935 Iteration 2 RMS(Cart)= 0.00697323 RMS(Int)= 0.00081978 Iteration 3 RMS(Cart)= 0.00007253 RMS(Int)= 0.00081648 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00081648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82972 0.00282 0.00000 0.05988 0.06023 2.88995 R2 2.53985 0.00007 0.00000 0.19018 0.18991 2.72977 R3 2.04727 0.00061 0.00000 0.01941 0.01941 2.06668 R4 2.08892 0.00056 0.00000 0.02540 0.02540 2.11433 R5 2.78816 0.00466 0.00000 0.06029 0.06093 2.84909 R6 3.54068 0.00694 0.00000 0.05742 0.05711 3.59778 R7 2.85203 -0.00039 0.00000 0.03863 0.03804 2.89008 R8 2.09815 -0.00107 0.00000 0.00372 0.00372 2.10187 R9 2.90015 -0.00328 0.00000 -0.00943 -0.00960 2.89055 R10 2.73769 0.00007 0.00000 0.01336 0.01367 2.75136 R11 2.03170 0.00210 0.00000 0.02154 0.02154 2.05324 R12 2.76735 0.01241 0.00000 0.12957 0.12972 2.89706 R13 2.54652 -0.01692 0.00000 -0.15552 -0.15552 2.39099 R14 2.61192 -0.00299 0.00000 -0.05080 -0.05080 2.56112 R15 3.22406 -0.00088 0.00000 0.02269 0.02267 3.24673 R16 2.78184 -0.01751 0.00000 -0.13606 -0.13606 2.64578 R17 2.02878 0.00402 0.00000 0.02967 0.02967 2.05845 R18 2.02815 0.00422 0.00000 0.03354 0.03354 2.06169 R19 2.06828 -0.01003 0.00000 -0.06994 -0.06994 1.99833 R20 2.06961 -0.01120 0.00000 -0.07638 -0.07638 1.99323 A1 2.03951 0.00072 0.00000 -0.01753 -0.01702 2.02249 A2 2.06785 -0.00090 0.00000 -0.01106 -0.01131 2.05653 A3 2.17476 0.00017 0.00000 0.02839 0.02813 2.20289 A4 1.96581 -0.00007 0.00000 -0.01310 -0.01330 1.95251 A5 1.98317 0.00246 0.00000 0.02039 0.02040 2.00357 A6 1.79689 -0.00090 0.00000 0.00105 0.00084 1.79773 A7 1.98041 -0.00125 0.00000 -0.00837 -0.00855 1.97186 A8 1.99456 -0.00064 0.00000 0.00571 0.00585 2.00041 A9 1.72208 0.00048 0.00000 -0.00257 -0.00200 1.72009 A10 2.01732 0.00014 0.00000 -0.01061 -0.01078 2.00654 A11 1.86805 0.00065 0.00000 0.00751 0.00779 1.87585 A12 1.90648 -0.00147 0.00000 -0.01146 -0.01119 1.89529 A13 2.00170 0.00083 0.00000 0.02078 0.02099 2.02269 A14 1.78709 0.00186 0.00000 0.01541 0.01545 1.80254 A15 1.87623 -0.00240 0.00000 -0.02526 -0.02618 1.85005 A16 1.99536 0.00119 0.00000 -0.01240 -0.01282 1.98254 A17 2.20257 -0.00074 0.00000 0.02049 0.02071 2.22328 A18 2.08519 -0.00046 0.00000 -0.00812 -0.00791 2.07728 A19 1.90913 0.00536 0.00000 0.04830 0.04781 1.95694 A20 2.14930 0.00229 0.00000 0.04395 0.04422 2.19352 A21 2.22461 -0.00766 0.00000 -0.09236 -0.09216 2.13246 A22 2.00344 -0.00770 0.00000 -0.04370 -0.04314 1.96030 A23 2.32373 -0.01519 0.00000 -0.12064 -0.12025 2.20349 A24 1.94177 0.02241 0.00000 0.15720 0.15541 2.09718 A25 2.03210 0.00431 0.00000 0.05012 0.05051 2.08261 A26 1.69081 -0.00199 0.00000 -0.00582 -0.00661 1.68420 A27 1.89309 -0.00333 0.00000 -0.02373 -0.02379 1.86931 A28 1.95901 -0.00170 0.00000 0.00036 0.00018 1.95919 A29 2.14610 0.00022 0.00000 0.01598 0.01574 2.16184 A30 2.16542 -0.00219 0.00000 -0.03881 -0.03905 2.12637 A31 1.97165 0.00197 0.00000 0.02302 0.02278 1.99443 A32 2.14371 0.00197 0.00000 0.00684 0.00627 2.14998 A33 2.13234 -0.00050 0.00000 0.01404 0.01347 2.14581 A34 2.00674 -0.00140 0.00000 -0.01920 -0.01977 1.98696 D1 3.07632 0.00141 0.00000 -0.00197 -0.00246 3.07386 D2 0.79353 0.00098 0.00000 0.00338 0.00350 0.79702 D3 -1.05007 0.00001 0.00000 -0.00158 -0.00212 -1.05219 D4 -0.11261 0.00123 0.00000 -0.00581 -0.00597 -0.11859 D5 -2.39541 0.00080 0.00000 -0.00047 -0.00002 -2.39543 D6 2.04419 -0.00017 0.00000 -0.00542 -0.00564 2.03855 D7 -0.01334 0.00094 0.00000 0.01206 0.01232 -0.00102 D8 3.11658 -0.00006 0.00000 0.00939 0.00962 3.12620 D9 -3.10437 0.00115 0.00000 0.01746 0.01750 -3.08687 D10 0.02554 0.00016 0.00000 0.01479 0.01481 0.04035 D11 -0.55589 -0.00232 0.00000 -0.03344 -0.03244 -0.58833 D12 2.78590 -0.00159 0.00000 -0.00290 -0.00598 2.77992 D13 -2.83143 -0.00336 0.00000 -0.02587 -0.02428 -2.85571 D14 0.51036 -0.00262 0.00000 0.00467 0.00218 0.51253 D15 1.33452 -0.00234 0.00000 -0.02733 -0.02620 1.30832 D16 -1.60687 -0.00161 0.00000 0.00321 0.00026 -1.60662 D17 1.04090 -0.00193 0.00000 0.00208 0.00204 1.04294 D18 -0.98800 0.00179 0.00000 0.01130 0.01140 -0.97660 D19 -3.10467 -0.00299 0.00000 -0.01014 -0.01051 -3.11519 D20 1.14961 0.00073 0.00000 -0.00092 -0.00115 1.14846 D21 -0.99786 -0.00446 0.00000 -0.01909 -0.01928 -1.01714 D22 -3.02677 -0.00074 0.00000 -0.00987 -0.00992 -3.03668 D23 3.11056 -0.00075 0.00000 -0.02548 -0.02544 3.08512 D24 -0.02021 0.00017 0.00000 -0.02322 -0.02320 -0.04341 D25 -0.91899 0.00105 0.00000 0.00091 0.00141 -0.91758 D26 2.23343 0.00198 0.00000 0.00318 0.00364 2.23707 D27 1.10737 -0.00217 0.00000 -0.03063 -0.03081 1.07656 D28 -2.02340 -0.00125 0.00000 -0.02837 -0.02857 -2.05198 D29 1.10330 -0.00237 0.00000 0.00283 0.00228 1.10558 D30 -2.02159 -0.00134 0.00000 0.01086 0.01021 -2.01138 D31 -2.91732 -0.00098 0.00000 0.01108 0.01117 -2.90614 D32 0.24098 0.00006 0.00000 0.01911 0.01911 0.26009 D33 -0.94304 0.00022 0.00000 0.02514 0.02443 -0.91861 D34 2.21525 0.00126 0.00000 0.03316 0.03236 2.24761 D35 -0.89712 0.00043 0.00000 -0.01333 -0.01371 -0.91083 D36 -3.04423 -0.00006 0.00000 -0.00396 -0.00421 -3.04844 D37 1.12401 -0.00086 0.00000 -0.02406 -0.02387 1.10015 D38 -0.36142 0.00320 0.00000 0.01883 0.01883 -0.34260 D39 2.62384 -0.00099 0.00000 -0.03235 -0.03600 2.58784 D40 2.76255 0.00224 0.00000 0.01211 0.01280 2.77535 D41 -0.53537 -0.00195 0.00000 -0.03907 -0.04203 -0.57740 D42 -0.05354 0.00139 0.00000 0.03104 0.03137 -0.02217 D43 3.09409 0.00023 0.00000 -0.01220 -0.01185 3.08224 D44 3.10790 0.00247 0.00000 0.03883 0.03849 -3.13680 D45 -0.02765 0.00131 0.00000 -0.00440 -0.00474 -0.03239 D46 -1.59279 0.02115 0.00000 0.13631 0.13528 -1.45752 D47 1.51661 0.02370 0.00000 0.20223 0.20118 1.71779 D48 1.74375 0.02428 0.00000 0.18209 0.18314 1.92689 D49 -1.43003 0.02684 0.00000 0.24801 0.24904 -1.18099 D50 -0.11887 0.00082 0.00000 0.00714 0.00755 -0.11132 D51 1.85692 -0.00443 0.00000 -0.02229 -0.02229 1.83463 Item Value Threshold Converged? Maximum Force 0.026837 0.000450 NO RMS Force 0.006578 0.000300 NO Maximum Displacement 0.337441 0.001800 NO RMS Displacement 0.078442 0.001200 NO Predicted change in Energy=-2.950247D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860928 -0.625326 -0.258564 2 6 0 0.657597 -0.571874 -0.085445 3 6 0 -0.613367 1.835423 0.019521 4 6 0 -1.546674 0.644957 -0.205607 5 1 0 -1.318195 -1.598684 -0.457385 6 1 0 -2.612282 0.824600 -0.318529 7 1 0 -1.110390 2.830393 0.007912 8 1 0 1.111325 -1.594447 -0.067873 9 6 0 0.235034 1.526967 1.254342 10 6 0 1.134614 0.303227 1.045807 11 8 0 0.317231 1.913435 -1.097490 12 16 0 1.216691 0.518822 -1.542325 13 8 0 0.729183 -0.075559 -2.712491 14 6 0 0.206851 2.164246 2.347028 15 1 0 -0.424249 3.033755 2.526481 16 1 0 0.801317 1.856105 3.208385 17 6 0 2.340068 0.231494 1.661062 18 1 0 2.550253 -0.446116 2.445228 19 1 0 3.145808 0.868138 1.420216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529295 0.000000 3 C 2.488755 2.724234 0.000000 4 C 1.444531 2.520700 1.529364 0.000000 5 H 1.093641 2.257528 3.537982 2.269255 0.000000 6 H 2.274451 3.563226 2.265327 1.086529 2.750682 7 H 3.474944 3.835351 1.112264 2.238764 4.458296 8 H 2.205751 1.118853 3.840080 3.478341 2.460549 9 C 2.849979 2.525614 1.529611 2.466551 3.887444 10 C 2.558472 1.507673 2.540930 2.978610 3.448641 11 O 2.921842 2.704967 1.455958 2.424590 3.926746 12 S 2.696965 1.903866 2.742611 3.072281 3.476575 13 O 2.975307 2.674476 3.594187 3.461666 3.405461 14 C 3.963707 3.688693 2.489613 3.449498 4.934586 15 H 4.619095 4.581825 2.785070 3.798749 5.582301 16 H 4.576056 4.094516 3.488640 4.316860 5.464958 17 C 3.829553 2.554682 3.740324 4.331532 4.606545 18 H 4.356462 3.162636 4.593252 5.000217 4.971767 19 H 4.593764 3.245280 4.126618 4.971166 5.434880 6 7 8 9 10 6 H 0.000000 7 H 2.526945 0.000000 8 H 4.447457 4.951865 0.000000 9 C 3.327830 2.250038 3.501338 0.000000 10 C 4.021501 3.536076 2.200453 1.533060 0.000000 11 O 3.220931 2.025050 3.741114 2.384791 2.802607 12 S 4.031404 3.627934 2.578957 3.130712 2.598393 13 O 4.207937 4.385108 3.073606 4.306743 3.799033 14 C 4.104554 2.765925 4.558245 1.265259 2.453021 15 H 4.214491 2.618270 5.523488 2.079279 3.475376 16 H 5.015554 3.853166 4.768258 2.060896 2.683144 17 C 5.366222 4.625240 2.798766 2.504964 1.355288 18 H 5.992065 5.484189 3.115262 3.266728 2.126953 19 H 6.015042 4.894922 3.523898 2.989009 2.122312 11 12 13 14 15 11 O 0.000000 12 S 1.718095 0.000000 13 O 2.595001 1.400086 0.000000 14 C 3.455401 4.342150 5.557723 0.000000 15 H 3.864981 5.056952 6.200409 1.089283 0.000000 16 H 4.333381 4.952788 6.228427 1.090998 1.831356 17 C 3.811877 3.406791 4.670888 2.959171 4.030269 18 H 4.806737 4.313939 5.482305 3.509297 4.578621 19 H 3.928401 3.552487 4.879539 3.343104 4.319610 16 17 18 19 16 H 0.000000 17 C 2.720537 0.000000 18 H 2.990219 1.057473 0.000000 19 H 3.109705 1.054770 1.769915 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 0.565442 -0.633325 1.663738 2 6 0 0.355524 0.730900 1.005278 3 6 0 -0.484493 -1.410144 -0.454773 4 6 0 0.124773 -1.776972 0.899179 5 1 0 1.071774 -0.660067 2.632739 6 1 0 0.194990 -2.824459 1.179155 7 1 0 -0.780086 -2.276384 -1.086742 8 1 0 0.655052 1.570535 1.681391 9 6 0 -1.573262 -0.366183 -0.200923 10 6 0 -1.003943 0.931099 0.384915 11 8 0 0.532021 -0.743215 -1.255845 12 16 0 1.379635 0.596729 -0.594065 13 8 0 2.687026 0.264414 -0.219184 14 6 0 -2.811039 -0.525094 -0.409577 15 1 0 -3.245369 -1.435751 -0.820184 16 1 0 -3.541035 0.244570 -0.154625 17 6 0 -1.587314 2.120656 0.099540 18 1 0 -2.119483 2.690490 0.813917 19 1 0 -1.576494 2.548205 -0.864630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6347694 1.0069953 0.8652422 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 350.5961556262 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.014601 -0.000024 0.008395 Ang= 1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.563326339455E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0016 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 -0.023303856 0.084105505 0.006429365 2 6 -0.031791385 -0.005794561 0.023753695 3 6 -0.003158578 -0.020346655 -0.007575483 4 6 0.056728611 -0.073701289 -0.000838541 5 1 0.001221957 0.011897752 0.002135727 6 1 0.009232496 -0.006185207 -0.000175046 7 1 0.002085727 -0.003648794 0.000578613 8 1 -0.001732897 0.009340653 -0.003802321 9 6 0.022791469 -0.059078116 -0.113064936 10 6 -0.022885221 0.018558625 -0.017044245 11 8 -0.000241214 -0.005765286 0.001938473 12 16 0.009958996 0.025619612 0.049206932 13 8 -0.017497697 -0.021941137 -0.043724225 14 6 -0.004798915 0.050606594 0.090740468 15 1 0.000668471 -0.000966526 0.003284206 16 1 0.000518371 0.005153838 0.002555518 17 6 -0.009578509 -0.009320491 -0.000964370 18 1 0.011256268 -0.023675820 -0.009750903 19 1 0.000525904 0.025141303 0.016317072 ------------------------------------------------------------------- Cartesian Forces: Max 0.113064936 RMS 0.031170667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111086012 RMS 0.017345286 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51794. Iteration 1 RMS(Cart)= 0.04014801 RMS(Int)= 0.00132194 Iteration 2 RMS(Cart)= 0.00190619 RMS(Int)= 0.00020782 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00020775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88995 -0.02590 -0.03120 0.00000 -0.03129 2.85866 R2 2.72977 -0.09920 -0.09836 0.00000 -0.09830 2.63147 R3 2.06668 -0.01149 -0.01005 0.00000 -0.01005 2.05663 R4 2.11433 -0.00930 -0.01316 0.00000 -0.01316 2.10117 R5 2.84909 -0.01755 -0.03156 0.00000 -0.03172 2.81737 R6 3.59778 -0.00741 -0.02958 0.00000 -0.02949 3.56829 R7 2.89008 -0.01741 -0.01971 0.00000 -0.01955 2.87053 R8 2.10187 -0.00420 -0.00193 0.00000 -0.00193 2.09995 R9 2.89055 -0.00825 0.00497 0.00000 0.00502 2.89556 R10 2.75136 -0.00975 -0.00708 0.00000 -0.00716 2.74420 R11 2.05324 -0.01006 -0.01116 0.00000 -0.01116 2.04209 R12 2.89706 -0.02747 -0.06719 0.00000 -0.06723 2.82983 R13 2.39099 0.11109 0.08055 0.00000 0.08055 2.47155 R14 2.56112 0.00492 0.02631 0.00000 0.02631 2.58743 R15 3.24673 -0.01786 -0.01174 0.00000 -0.01173 3.23499 R16 2.64578 0.05195 0.07047 0.00000 0.07047 2.71625 R17 2.05845 -0.00062 -0.01537 0.00000 -0.01537 2.04308 R18 2.06169 0.00084 -0.01737 0.00000 -0.01737 2.04432 R19 1.99833 0.01018 0.03623 0.00000 0.03623 2.03456 R20 1.99323 0.01185 0.03956 0.00000 0.03956 2.03279 A1 2.02249 0.00971 0.00881 0.00000 0.00869 2.03118 A2 2.05653 -0.00075 0.00586 0.00000 0.00592 2.06245 A3 2.20289 -0.00895 -0.01457 0.00000 -0.01450 2.18839 A4 1.95251 0.00452 0.00689 0.00000 0.00694 1.95945 A5 2.00357 -0.00237 -0.01056 0.00000 -0.01057 1.99300 A6 1.79773 -0.00107 -0.00044 0.00000 -0.00038 1.79735 A7 1.97186 -0.00272 0.00443 0.00000 0.00448 1.97633 A8 2.00041 -0.00604 -0.00303 0.00000 -0.00306 1.99734 A9 1.72009 0.00755 0.00103 0.00000 0.00089 1.72097 A10 2.00654 0.00593 0.00558 0.00000 0.00562 2.01216 A11 1.87585 -0.00594 -0.00404 0.00000 -0.00411 1.87174 A12 1.89529 -0.00130 0.00579 0.00000 0.00573 1.90102 A13 2.02269 -0.00217 -0.01087 0.00000 -0.01092 2.01176 A14 1.80254 -0.00493 -0.00800 0.00000 -0.00801 1.79453 A15 1.85005 0.00911 0.01356 0.00000 0.01379 1.86384 A16 1.98254 0.00964 0.00664 0.00000 0.00675 1.98929 A17 2.22328 -0.00961 -0.01073 0.00000 -0.01078 2.21250 A18 2.07728 -0.00003 0.00410 0.00000 0.00404 2.08133 A19 1.95694 -0.00720 -0.02476 0.00000 -0.02465 1.93229 A20 2.19352 0.00196 -0.02290 0.00000 -0.02296 2.17055 A21 2.13246 0.00514 0.04773 0.00000 0.04768 2.18014 A22 1.96030 -0.00401 0.02234 0.00000 0.02222 1.98252 A23 2.20349 0.00119 0.06228 0.00000 0.06221 2.26569 A24 2.09718 0.00363 -0.08049 0.00000 -0.08008 2.01710 A25 2.08261 -0.00624 -0.02616 0.00000 -0.02627 2.05634 A26 1.68420 -0.00807 0.00343 0.00000 0.00363 1.68783 A27 1.86931 0.00172 0.01232 0.00000 0.01233 1.88164 A28 1.95919 -0.00158 -0.00009 0.00000 -0.00004 1.95915 A29 2.16184 0.00093 -0.00815 0.00000 -0.00809 2.15375 A30 2.12637 0.00483 0.02022 0.00000 0.02028 2.14666 A31 1.99443 -0.00572 -0.01180 0.00000 -0.01174 1.98269 A32 2.14998 0.00193 -0.00325 0.00000 -0.00311 2.14687 A33 2.14581 -0.00086 -0.00698 0.00000 -0.00684 2.13897 A34 1.98696 -0.00110 0.01024 0.00000 0.01038 1.99735 D1 3.07386 0.00154 0.00127 0.00000 0.00139 3.07525 D2 0.79702 0.00334 -0.00181 0.00000 -0.00185 0.79517 D3 -1.05219 -0.00396 0.00110 0.00000 0.00124 -1.05095 D4 -0.11859 0.00161 0.00309 0.00000 0.00313 -0.11545 D5 -2.39543 0.00341 0.00001 0.00000 -0.00011 -2.39553 D6 2.03855 -0.00389 0.00292 0.00000 0.00298 2.04153 D7 -0.00102 0.00050 -0.00638 0.00000 -0.00644 -0.00746 D8 3.12620 0.00067 -0.00498 0.00000 -0.00504 3.12116 D9 -3.08687 0.00008 -0.00907 0.00000 -0.00908 -3.09595 D10 0.04035 0.00025 -0.00767 0.00000 -0.00768 0.03268 D11 -0.58833 0.00448 0.01680 0.00000 0.01657 -0.57176 D12 2.77992 0.00003 0.00310 0.00000 0.00386 2.78378 D13 -2.85571 0.00276 0.01258 0.00000 0.01219 -2.84352 D14 0.51253 -0.00169 -0.00113 0.00000 -0.00051 0.51202 D15 1.30832 0.00656 0.01357 0.00000 0.01330 1.32162 D16 -1.60662 0.00211 -0.00013 0.00000 0.00060 -1.60602 D17 1.04294 -0.00596 -0.00106 0.00000 -0.00105 1.04190 D18 -0.97660 -0.00153 -0.00591 0.00000 -0.00593 -0.98253 D19 -3.11519 -0.00447 0.00544 0.00000 0.00554 -3.10964 D20 1.14846 -0.00004 0.00059 0.00000 0.00065 1.14911 D21 -1.01714 -0.00570 0.00999 0.00000 0.01004 -1.00711 D22 -3.03668 -0.00126 0.00514 0.00000 0.00515 -3.03153 D23 3.08512 0.00072 0.01317 0.00000 0.01316 3.09829 D24 -0.04341 0.00067 0.01202 0.00000 0.01202 -0.03140 D25 -0.91758 -0.00268 -0.00073 0.00000 -0.00085 -0.91843 D26 2.23707 -0.00273 -0.00189 0.00000 -0.00200 2.23507 D27 1.07656 0.00427 0.01596 0.00000 0.01600 1.09256 D28 -2.05198 0.00421 0.01480 0.00000 0.01485 -2.03712 D29 1.10558 -0.00607 -0.00118 0.00000 -0.00104 1.10454 D30 -2.01138 -0.00204 -0.00529 0.00000 -0.00511 -2.01649 D31 -2.90614 -0.00501 -0.00579 0.00000 -0.00581 -2.91196 D32 0.26009 -0.00098 -0.00990 0.00000 -0.00989 0.25020 D33 -0.91861 -0.00624 -0.01265 0.00000 -0.01248 -0.93109 D34 2.24761 -0.00221 -0.01676 0.00000 -0.01655 2.23106 D35 -0.91083 0.00742 0.00710 0.00000 0.00720 -0.90363 D36 -3.04844 0.00387 0.00218 0.00000 0.00225 -3.04619 D37 1.10015 0.00455 0.01236 0.00000 0.01232 1.11246 D38 -0.34260 0.00072 -0.00975 0.00000 -0.00976 -0.35236 D39 2.58784 0.00460 0.01865 0.00000 0.01960 2.60744 D40 2.77535 -0.00319 -0.00663 0.00000 -0.00682 2.76854 D41 -0.57740 0.00068 0.02177 0.00000 0.02255 -0.55486 D42 -0.02217 -0.00137 -0.01625 0.00000 -0.01634 -0.03851 D43 3.08224 0.00002 0.00614 0.00000 0.00605 3.08829 D44 -3.13680 0.00321 -0.01994 0.00000 -0.01985 3.12654 D45 -0.03239 0.00460 0.00245 0.00000 0.00254 -0.02985 D46 -1.45752 0.02369 -0.07007 0.00000 -0.06976 -1.52728 D47 1.71779 0.02494 -0.10420 0.00000 -0.10390 1.61389 D48 1.92689 0.01984 -0.09486 0.00000 -0.09516 1.83173 D49 -1.18099 0.02109 -0.12899 0.00000 -0.12929 -1.31028 D50 -0.11132 0.00165 -0.00391 0.00000 -0.00401 -0.11533 D51 1.83463 -0.00078 0.01154 0.00000 0.01154 1.84618 Item Value Threshold Converged? Maximum Force 0.111086 0.000450 NO RMS Force 0.017345 0.000300 NO Maximum Displacement 0.169692 0.001800 NO RMS Displacement 0.040402 0.001200 NO Predicted change in Energy=-8.880207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860708 -0.604757 -0.268616 2 6 0 0.643517 -0.574684 -0.111184 3 6 0 -0.586969 1.804753 0.023009 4 6 0 -1.513935 0.623473 -0.206605 5 1 0 -1.337608 -1.562952 -0.465778 6 1 0 -2.574848 0.798039 -0.314954 7 1 0 -1.080399 2.800386 0.033210 8 1 0 1.086863 -1.594337 -0.103873 9 6 0 0.261802 1.482819 1.257426 10 6 0 1.123448 0.283405 1.009571 11 8 0 0.328272 1.910234 -1.099487 12 16 0 1.199451 0.508585 -1.554438 13 8 0 0.693004 -0.078015 -2.765002 14 6 0 0.216673 2.153070 2.379609 15 1 0 -0.405408 3.024860 2.527550 16 1 0 0.790990 1.877403 3.253948 17 6 0 2.318926 0.266458 1.676868 18 1 0 2.502793 -0.357177 2.535024 19 1 0 3.154023 0.877995 1.383991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512740 0.000000 3 C 2.442482 2.682130 0.000000 4 C 1.392515 2.469672 1.519016 0.000000 5 H 1.088321 2.242156 3.484796 2.208781 0.000000 6 H 2.215460 3.504820 2.253742 1.080625 2.669792 7 H 3.425546 3.792602 1.111244 2.232581 4.399302 8 H 2.190763 1.111891 3.790992 3.419559 2.451534 9 C 2.819008 2.500423 1.532266 2.456645 3.847631 10 C 2.521799 1.490887 2.492655 2.924127 3.412109 11 O 2.903308 2.692756 1.452167 2.417998 3.903814 12 S 2.671540 1.888258 2.712874 3.031883 3.451538 13 O 2.987210 2.700348 3.599466 3.450806 3.408057 14 C 3.972336 3.718452 2.514106 3.467445 4.931615 15 H 4.604342 4.584744 2.791837 3.804090 5.556710 16 H 4.614942 4.166365 3.513263 4.342862 5.495755 17 C 3.828054 2.590685 3.680465 4.285528 4.616050 18 H 4.385754 3.241395 4.531091 4.961079 5.020696 19 H 4.587781 3.263199 4.087319 4.938077 5.436416 6 7 8 9 10 6 H 0.000000 7 H 2.522695 0.000000 8 H 4.379058 4.901980 0.000000 9 C 3.314798 2.244146 3.464498 0.000000 10 C 3.961895 3.485027 2.183349 1.497484 0.000000 11 O 3.206333 2.014877 3.721387 2.396276 2.779748 12 S 3.983145 3.601485 2.557166 3.120080 2.575000 13 O 4.177208 4.388638 3.088036 4.336135 3.816191 14 C 4.109667 2.758078 4.579079 1.307886 2.488954 15 H 4.212485 2.593787 5.521615 2.106247 3.486723 16 H 5.023042 3.837596 4.838954 2.102816 2.772830 17 C 5.310269 4.547286 2.855097 2.426360 1.369212 18 H 5.936273 5.391525 3.240247 3.168577 2.154053 19 H 5.976016 4.842574 3.549551 2.957495 2.148712 11 12 13 14 15 11 O 0.000000 12 S 1.711886 0.000000 13 O 2.619180 1.437378 0.000000 14 C 3.489345 4.375718 5.627757 0.000000 15 H 3.864722 5.056663 6.232612 1.081152 0.000000 16 H 4.378080 5.016082 6.329378 1.081805 1.809884 17 C 3.791154 3.428293 4.742626 2.910776 3.969186 18 H 4.804098 4.378578 5.607455 3.398799 4.460477 19 H 3.901032 3.548405 4.917796 3.353371 4.311184 16 17 18 19 16 H 0.000000 17 C 2.723401 0.000000 18 H 2.905248 1.076643 0.000000 19 H 3.174820 1.075705 1.809593 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 0.567419 -0.658966 1.629789 2 6 0 0.361142 0.706739 1.012795 3 6 0 -0.467851 -1.373082 -0.464005 4 6 0 0.146967 -1.749655 0.873008 5 1 0 1.067828 -0.716639 2.594520 6 1 0 0.228990 -2.793231 1.141281 7 1 0 -0.771760 -2.228755 -1.104572 8 1 0 0.657466 1.528808 1.700323 9 6 0 -1.566937 -0.342706 -0.184408 10 6 0 -0.985493 0.905274 0.404599 11 8 0 0.536701 -0.705831 -1.272979 12 16 0 1.377475 0.612354 -0.575813 13 8 0 2.725784 0.268569 -0.215356 14 6 0 -2.839947 -0.541918 -0.408743 15 1 0 -3.232105 -1.448581 -0.848132 16 1 0 -3.602763 0.183202 -0.158513 17 6 0 -1.651709 2.064363 0.108951 18 1 0 -2.278594 2.577691 0.817942 19 1 0 -1.590088 2.537650 -0.855074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6823808 0.9942756 0.8638327 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 351.1069357680 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007369 -0.000024 0.003638 Ang= 0.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007233 -0.000010 -0.004762 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.460994278627E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0013 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 -0.015559104 0.046578431 0.003317766 2 6 -0.021538355 -0.011859957 0.021543362 3 6 -0.004270522 -0.006355784 -0.002098284 4 6 0.033144379 -0.042507526 -0.000734659 5 1 0.000825986 0.005575388 0.001191528 6 1 0.003630198 -0.002995020 -0.000458140 7 1 0.000779783 -0.002506194 0.000373073 8 1 0.000346696 0.004754638 -0.003633613 9 6 0.009529556 -0.010972329 -0.058863007 10 6 -0.003018799 0.018761492 0.003723878 11 8 -0.000177040 -0.006494556 0.001811580 12 16 0.004823422 0.011495494 0.010954593 13 8 -0.005845644 -0.005954020 -0.010482436 14 6 -0.001117442 0.015846716 0.029054118 15 1 -0.001915468 0.000362340 0.001817885 16 1 0.002163159 0.001376568 0.001994708 17 6 -0.002260312 -0.017283064 -0.000773451 18 1 0.009933721 -0.018164154 -0.016207637 19 1 -0.009474214 0.020341536 0.017468735 ------------------------------------------------------------------- Cartesian Forces: Max 0.058863007 RMS 0.015688222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054526331 RMS 0.008756718 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00241 0.00275 0.00400 0.00437 Eigenvalues --- 0.00511 0.00785 0.01264 0.01773 0.03144 Eigenvalues --- 0.04670 0.04817 0.06054 0.07039 0.07467 Eigenvalues --- 0.07856 0.08933 0.10537 0.12313 0.13085 Eigenvalues --- 0.14869 0.14918 0.15772 0.15959 0.15973 Eigenvalues --- 0.16014 0.16522 0.17921 0.18968 0.20425 Eigenvalues --- 0.21575 0.23864 0.26416 0.27361 0.28092 Eigenvalues --- 0.28874 0.29890 0.30528 0.31165 0.31449 Eigenvalues --- 0.31467 0.31570 0.33684 0.36475 0.37176 Eigenvalues --- 0.37228 0.37240 0.45225 0.50456 0.64200 Eigenvalues --- 0.86354 RFO step: Lambda=-3.70948154D-02 EMin= 3.15306830D-05 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.08296244 RMS(Int)= 0.02072216 Iteration 2 RMS(Cart)= 0.02379245 RMS(Int)= 0.00137541 Iteration 3 RMS(Cart)= 0.00125159 RMS(Int)= 0.00065616 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00065616 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85866 -0.01136 -0.00001 -0.03581 -0.03576 2.82290 R2 2.63147 -0.05453 -0.00002 -0.09392 -0.09365 2.53782 R3 2.05663 -0.00549 0.00000 -0.00527 -0.00527 2.05136 R4 2.10117 -0.00425 0.00000 -0.01129 -0.01129 2.08988 R5 2.81737 -0.00674 -0.00001 -0.00600 -0.00549 2.81188 R6 3.56829 -0.00043 -0.00001 0.01644 0.01645 3.58474 R7 2.87053 -0.00875 0.00000 -0.03321 -0.03304 2.83749 R8 2.09995 -0.00259 0.00000 -0.00854 -0.00854 2.09140 R9 2.89556 -0.00643 0.00000 -0.01558 -0.01608 2.87948 R10 2.74420 -0.00481 0.00000 -0.00406 -0.00437 2.73983 R11 2.04209 -0.00400 0.00000 0.00180 0.00180 2.04388 R12 2.82983 -0.00852 -0.00001 0.00905 0.00939 2.83922 R13 2.47155 0.03724 0.00002 -0.00362 -0.00360 2.46795 R14 2.58743 -0.00115 0.00000 0.02432 0.02433 2.61176 R15 3.23499 -0.00985 0.00000 -0.00794 -0.00843 3.22656 R16 2.71625 0.01332 0.00001 -0.01677 -0.01676 2.69949 R17 2.04308 0.00164 0.00000 0.00530 0.00529 2.04838 R18 2.04432 0.00241 0.00000 0.01143 0.01142 2.05574 R19 2.03456 -0.00070 0.00001 -0.03348 -0.03347 2.00109 R20 2.03279 -0.00055 0.00001 -0.03565 -0.03565 1.99714 A1 2.03118 0.00580 0.00000 0.01678 0.01659 2.04776 A2 2.06245 -0.00107 0.00000 0.00865 0.00869 2.07114 A3 2.18839 -0.00471 0.00000 -0.02461 -0.02461 2.16378 A4 1.95945 0.00243 0.00000 0.00969 0.00920 1.96865 A5 1.99300 -0.00009 0.00000 0.01817 0.01798 2.01098 A6 1.79735 -0.00102 0.00000 -0.01376 -0.01386 1.78349 A7 1.97633 -0.00216 0.00000 0.01705 0.01643 1.99276 A8 1.99734 -0.00355 0.00000 -0.02665 -0.02684 1.97051 A9 1.72097 0.00441 0.00000 -0.01202 -0.01170 1.70927 A10 2.01216 0.00329 0.00000 -0.00070 -0.00044 2.01173 A11 1.87174 -0.00292 0.00000 0.02268 0.02135 1.89308 A12 1.90102 -0.00137 0.00000 -0.00406 -0.00328 1.89774 A13 2.01176 -0.00065 0.00000 -0.01996 -0.01925 1.99251 A14 1.79453 -0.00168 0.00000 0.02618 0.02564 1.82017 A15 1.86384 0.00353 0.00000 -0.02701 -0.02672 1.83712 A16 1.98929 0.00586 0.00000 0.01758 0.01738 2.00667 A17 2.21250 -0.00543 0.00000 -0.02756 -0.02768 2.18482 A18 2.08133 -0.00043 0.00000 0.00960 0.00942 2.09075 A19 1.93229 -0.00094 0.00000 0.01904 0.01860 1.95089 A20 2.17055 0.00230 0.00000 -0.02542 -0.02533 2.14523 A21 2.18014 -0.00141 0.00001 0.00682 0.00693 2.18707 A22 1.98252 -0.00626 0.00000 -0.02880 -0.02910 1.95343 A23 2.26569 -0.00737 0.00001 -0.04655 -0.04764 2.21806 A24 2.01710 0.01374 -0.00002 0.08642 0.08620 2.10330 A25 2.05634 -0.00122 0.00000 -0.01979 -0.02009 2.03625 A26 1.68783 -0.00548 0.00000 0.00553 0.00540 1.69322 A27 1.88164 -0.00091 0.00000 -0.02116 -0.02123 1.86041 A28 1.95915 -0.00176 0.00000 -0.02057 -0.02045 1.93870 A29 2.15375 0.00064 0.00000 -0.01538 -0.01730 2.13646 A30 2.14666 0.00093 0.00000 0.01295 0.01104 2.15770 A31 1.98269 -0.00158 0.00000 0.00382 0.00189 1.98459 A32 2.14687 0.00201 0.00000 0.01773 0.01717 2.16404 A33 2.13897 -0.00066 0.00000 -0.02829 -0.02885 2.11012 A34 1.99735 -0.00134 0.00000 0.01054 0.00998 2.00733 D1 3.07525 0.00141 0.00000 0.05943 0.05983 3.13508 D2 0.79517 0.00231 0.00000 0.00902 0.00899 0.80416 D3 -1.05095 -0.00222 0.00000 0.02358 0.02356 -1.02739 D4 -0.11545 0.00142 0.00000 0.07592 0.07646 -0.03900 D5 -2.39553 0.00232 0.00000 0.02551 0.02561 -2.36992 D6 2.04153 -0.00221 0.00000 0.04007 0.04019 2.08171 D7 -0.00746 0.00076 0.00000 -0.02866 -0.02891 -0.03637 D8 3.12116 0.00037 0.00000 -0.06357 -0.06316 3.05800 D9 -3.09595 0.00060 0.00000 -0.04767 -0.04765 3.13959 D10 0.03268 0.00021 0.00000 -0.08258 -0.08190 -0.04922 D11 -0.57176 0.00141 0.00000 0.00747 0.00745 -0.56431 D12 2.78378 -0.00095 0.00000 -0.06878 -0.06667 2.71711 D13 -2.84352 0.00004 0.00000 -0.03983 -0.04056 -2.88409 D14 0.51202 -0.00232 0.00000 -0.11607 -0.11468 0.39734 D15 1.32162 0.00253 0.00000 -0.00889 -0.00915 1.31247 D16 -1.60602 0.00017 0.00000 -0.08513 -0.08327 -1.68929 D17 1.04190 -0.00435 0.00000 -0.00565 -0.00536 1.03654 D18 -0.98253 0.00011 0.00000 0.02054 0.02057 -0.96196 D19 -3.10964 -0.00404 0.00000 -0.01796 -0.01757 -3.12722 D20 1.14911 0.00042 0.00000 0.00824 0.00835 1.15747 D21 -1.00711 -0.00545 0.00000 -0.01698 -0.01672 -1.02383 D22 -3.03153 -0.00100 0.00000 0.00922 0.00921 -3.02233 D23 3.09829 0.00004 0.00000 0.06086 0.06107 -3.12383 D24 -0.03140 0.00044 0.00000 0.09322 0.09363 0.06224 D25 -0.91843 -0.00078 0.00000 0.05291 0.05312 -0.86531 D26 2.23507 -0.00038 0.00000 0.08526 0.08568 2.32075 D27 1.09256 0.00112 0.00000 0.03113 0.03125 1.12381 D28 -2.03712 0.00153 0.00000 0.06349 0.06381 -1.97331 D29 1.10454 -0.00458 0.00000 -0.05330 -0.05330 1.05124 D30 -2.01649 -0.00193 0.00000 -0.07599 -0.07544 -2.09193 D31 -2.91196 -0.00318 0.00000 -0.05038 -0.05083 -2.96279 D32 0.25020 -0.00053 0.00000 -0.07306 -0.07297 0.17723 D33 -0.93109 -0.00331 0.00000 -0.04633 -0.04635 -0.97745 D34 2.23106 -0.00067 0.00000 -0.06901 -0.06849 2.16257 D35 -0.90363 0.00430 0.00000 0.01993 0.02028 -0.88335 D36 -3.04619 0.00207 0.00000 0.00824 0.00800 -3.03819 D37 1.11246 0.00205 0.00000 0.03026 0.02968 1.14214 D38 -0.35236 0.00204 0.00000 0.02296 0.02265 -0.32971 D39 2.60744 0.00170 0.00000 0.07273 0.07503 2.68247 D40 2.76854 -0.00057 0.00000 0.04533 0.04497 2.81351 D41 -0.55486 -0.00091 0.00000 0.09510 0.09735 -0.45750 D42 -0.03851 0.00002 0.00000 -0.02106 -0.02132 -0.05983 D43 3.08829 0.00005 0.00000 0.10150 0.10108 -3.09382 D44 3.12654 0.00303 0.00000 -0.04699 -0.04657 3.07997 D45 -0.02985 0.00305 0.00000 0.07556 0.07583 0.04598 D46 -1.52728 0.02255 -0.00001 0.36074 0.36129 -1.16599 D47 1.61389 0.02453 -0.00002 0.29524 0.29581 1.90970 D48 1.83173 0.02221 -0.00002 0.29513 0.29452 2.12625 D49 -1.31028 0.02419 -0.00002 0.22963 0.22904 -1.08124 D50 -0.11533 0.00139 0.00000 -0.01531 -0.01535 -0.13068 D51 1.84618 -0.00285 0.00000 -0.04239 -0.04229 1.80389 Item Value Threshold Converged? Maximum Force 0.054526 0.000450 NO RMS Force 0.008757 0.000300 NO Maximum Displacement 0.533157 0.001800 NO RMS Displacement 0.097737 0.001200 NO Predicted change in Energy=-2.849393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840551 -0.587818 -0.255408 2 6 0 0.642949 -0.555172 -0.083217 3 6 0 -0.623761 1.784582 0.037131 4 6 0 -1.491117 0.586560 -0.221798 5 1 0 -1.323675 -1.544187 -0.429572 6 1 0 -2.548886 0.718445 -0.404929 7 1 0 -1.157488 2.753001 0.083326 8 1 0 1.100436 -1.561469 -0.116711 9 6 0 0.249151 1.494929 1.252019 10 6 0 1.133231 0.300370 1.031129 11 8 0 0.300730 1.937945 -1.069158 12 16 0 1.188957 0.552275 -1.523321 13 8 0 0.655955 -0.032659 -2.712606 14 6 0 0.213113 2.216494 2.339968 15 1 0 -0.403546 3.103526 2.428630 16 1 0 0.860917 2.046647 3.197243 17 6 0 2.329752 0.177501 1.711864 18 1 0 2.571876 -0.639311 2.340773 19 1 0 3.101847 0.887899 1.584910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493816 0.000000 3 C 2.400179 2.663360 0.000000 4 C 1.342956 2.424251 1.501534 0.000000 5 H 1.085534 2.228391 3.433423 2.147392 0.000000 6 H 2.155712 3.451581 2.244587 1.081576 2.573180 7 H 3.372872 3.770056 1.106723 2.213114 4.330879 8 H 2.175928 1.105916 3.767304 3.367672 2.444278 9 C 2.792422 2.478073 1.523754 2.454750 3.812841 10 C 2.517910 1.487984 2.505581 2.922145 3.401827 11 O 2.888631 2.702744 1.449854 2.398953 3.895255 12 S 2.650720 1.896961 2.690638 2.979586 3.450328 13 O 2.930111 2.680835 3.535688 3.346263 3.378742 14 C 3.963629 3.706578 2.487964 3.481914 4.916787 15 H 4.584873 4.559671 2.739960 3.813488 5.533281 16 H 4.664354 4.192659 3.501322 4.399290 5.551605 17 C 3.808765 2.569908 3.756418 4.301792 4.571377 18 H 4.288061 3.098962 4.625378 4.957564 4.865072 19 H 4.594237 3.303223 4.132773 4.944725 5.436766 6 7 8 9 10 6 H 0.000000 7 H 2.512727 0.000000 8 H 4.312613 4.873694 0.000000 9 C 3.343264 2.219735 3.455384 0.000000 10 C 3.974297 3.487281 2.187478 1.502452 0.000000 11 O 3.169968 2.029516 3.713837 2.363639 2.790325 12 S 3.905110 3.595874 2.540532 3.078042 2.567445 13 O 4.020017 4.343468 3.045241 4.268169 3.788701 14 C 4.172199 2.694220 4.592997 1.305981 2.496239 15 H 4.280205 2.488323 5.522944 2.097144 3.488894 16 H 5.134834 3.777483 4.904912 2.112474 2.795655 17 C 5.345516 4.631002 2.806942 2.505189 1.382085 18 H 5.966958 5.523768 3.009110 3.336977 2.160525 19 H 5.993243 4.886235 3.591736 2.935503 2.127748 11 12 13 14 15 11 O 0.000000 12 S 1.707423 0.000000 13 O 2.590442 1.428509 0.000000 14 C 3.421608 4.318205 5.548270 0.000000 15 H 3.753546 4.966172 6.114778 1.083953 0.000000 16 H 4.304393 4.962306 6.268320 1.087850 1.818413 17 C 3.866545 3.450839 4.735156 3.005357 4.067714 18 H 4.840246 4.273589 5.438329 3.703969 4.782226 19 H 3.999116 3.665091 5.029758 3.268036 4.231861 16 17 18 19 16 H 0.000000 17 C 2.803129 0.000000 18 H 3.297771 1.058930 0.000000 19 H 2.994007 1.056841 1.784536 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 0.591505 -0.542016 1.639688 2 6 0 0.335126 0.767857 0.968876 3 6 0 -0.425230 -1.417171 -0.350591 4 6 0 0.236151 -1.654361 0.976405 5 1 0 1.076887 -0.543654 2.610659 6 1 0 0.428787 -2.665780 1.307662 7 1 0 -0.735976 -2.330225 -0.893367 8 1 0 0.649656 1.632386 1.582643 9 6 0 -1.539714 -0.395931 -0.158697 10 6 0 -1.013232 0.913494 0.356651 11 8 0 0.527539 -0.779933 -1.238418 12 16 0 1.334005 0.598714 -0.634899 13 8 0 2.673075 0.283271 -0.250158 14 6 0 -2.792592 -0.655175 -0.420757 15 1 0 -3.114141 -1.599690 -0.844375 16 1 0 -3.591373 0.077595 -0.329019 17 6 0 -1.689241 2.091360 0.100137 18 1 0 -2.050219 2.742763 0.852933 19 1 0 -1.829251 2.432131 -0.890411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619572 1.0146838 0.8767698 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2597720690 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.026663 -0.004971 -0.011218 Ang= 3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177926801193E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0005 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 -0.001793015 -0.002907689 0.002538837 2 6 -0.006632168 -0.010456403 0.013343024 3 6 -0.000005470 0.001582511 -0.002658583 4 6 -0.001365540 -0.002504076 -0.000673007 5 1 0.001275992 -0.000299760 -0.000928350 6 1 0.000382032 0.000500477 0.001382087 7 1 0.000041833 0.000583387 -0.001721498 8 1 0.001294324 0.001734606 -0.001538838 9 6 0.018099055 -0.019350767 -0.043507949 10 6 0.012964448 0.012474359 0.020048949 11 8 0.000767686 -0.003127405 -0.001077483 12 16 0.008001899 0.012735733 0.016795015 13 8 -0.007887884 -0.010108206 -0.020923791 14 6 0.006494365 0.023912093 0.029969325 15 1 -0.002764506 -0.001529470 0.004226051 16 1 -0.002550267 -0.000532781 0.000188132 17 6 -0.034136651 -0.005710809 -0.023037204 18 1 0.008625736 -0.016534225 -0.011493795 19 1 -0.000811868 0.019538426 0.019069077 ------------------------------------------------------------------- Cartesian Forces: Max 0.043507949 RMS 0.012791777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040682866 RMS 0.007098215 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.83D-02 DEPred=-2.85D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.33D-01 DXNew= 5.0454D+00 2.1997D+00 Trust test= 9.93D-01 RLast= 7.33D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00262 0.00287 0.00400 0.00433 Eigenvalues --- 0.00500 0.00760 0.01163 0.01752 0.02477 Eigenvalues --- 0.03219 0.04487 0.04848 0.06762 0.07169 Eigenvalues --- 0.07918 0.09135 0.10623 0.12700 0.13046 Eigenvalues --- 0.15015 0.15040 0.15822 0.15962 0.16003 Eigenvalues --- 0.16105 0.16535 0.18084 0.18967 0.20738 Eigenvalues --- 0.22224 0.24476 0.27244 0.27736 0.28115 Eigenvalues --- 0.28936 0.29995 0.30965 0.31402 0.31459 Eigenvalues --- 0.31569 0.33352 0.35218 0.37017 0.37222 Eigenvalues --- 0.37236 0.38121 0.47007 0.55793 0.63920 Eigenvalues --- 0.71307 RFO step: Lambda=-3.37963258D-02 EMin= 1.41510678D-04 Quartic linear search produced a step of 0.91472. Iteration 1 RMS(Cart)= 0.07752860 RMS(Int)= 0.05852346 Iteration 2 RMS(Cart)= 0.04697812 RMS(Int)= 0.02036816 Iteration 3 RMS(Cart)= 0.02320486 RMS(Int)= 0.00188393 Iteration 4 RMS(Cart)= 0.00126725 RMS(Int)= 0.00143304 Iteration 5 RMS(Cart)= 0.00000370 RMS(Int)= 0.00143303 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82290 -0.00054 -0.03271 0.00229 -0.03059 2.79231 R2 2.53782 -0.00018 -0.08567 0.05555 -0.02943 2.50839 R3 2.05136 -0.00015 -0.00482 0.00491 0.00009 2.05145 R4 2.08988 -0.00100 -0.01033 -0.00134 -0.01167 2.07821 R5 2.81188 -0.00029 -0.00502 0.01086 0.00652 2.81840 R6 3.58474 0.00342 0.01504 0.01304 0.02833 3.61307 R7 2.83749 0.00286 -0.03022 0.01481 -0.01470 2.82279 R8 2.09140 0.00042 -0.00781 0.00135 -0.00647 2.08493 R9 2.87948 0.00603 -0.01471 0.01345 -0.00211 2.87737 R10 2.73983 0.00068 -0.00400 0.00820 0.00338 2.74321 R11 2.04388 -0.00055 0.00164 0.00354 0.00518 2.04907 R12 2.83922 -0.01088 0.00859 -0.05081 -0.04161 2.79762 R13 2.46795 0.04068 -0.00329 0.05739 0.05410 2.52204 R14 2.61176 -0.03016 0.02225 -0.12313 -0.10087 2.51089 R15 3.22656 -0.00242 -0.00771 -0.00402 -0.01270 3.21386 R16 2.69949 0.02450 -0.01533 0.06624 0.05091 2.75040 R17 2.04838 0.00067 0.00484 -0.00008 0.00477 2.05314 R18 2.05574 -0.00129 0.01045 -0.00507 0.00538 2.06112 R19 2.00109 0.00790 -0.03062 0.01648 -0.01414 1.98695 R20 1.99714 0.01025 -0.03261 0.02412 -0.00849 1.98865 A1 2.04776 -0.00162 0.01517 -0.01746 -0.00289 2.04487 A2 2.07114 -0.00043 0.00795 0.00061 0.00879 2.07994 A3 2.16378 0.00204 -0.02251 0.01666 -0.00566 2.15812 A4 1.96865 -0.00017 0.00842 -0.00420 0.00389 1.97254 A5 2.01098 -0.00131 0.01645 -0.00906 0.00722 2.01820 A6 1.78349 0.00170 -0.01268 0.01072 -0.00216 1.78133 A7 1.99276 0.00027 0.01503 -0.00335 0.01090 2.00366 A8 1.97051 -0.00177 -0.02455 -0.00159 -0.02673 1.94378 A9 1.70927 0.00154 -0.01071 0.01160 0.00128 1.71055 A10 2.01173 -0.00004 -0.00040 -0.00131 -0.00134 2.01039 A11 1.89308 -0.00095 0.01953 -0.00562 0.01149 1.90458 A12 1.89774 -0.00009 -0.00300 0.00352 0.00161 1.89936 A13 1.99251 0.00086 -0.01761 0.00681 -0.00970 1.98281 A14 1.82017 -0.00065 0.02345 -0.01103 0.01161 1.83178 A15 1.83712 0.00098 -0.02444 0.00859 -0.01492 1.82221 A16 2.00667 -0.00032 0.01590 -0.00755 0.00838 2.01505 A17 2.18482 0.00086 -0.02532 0.00711 -0.01853 2.16629 A18 2.09075 -0.00056 0.00862 0.00058 0.00870 2.09945 A19 1.95089 -0.00214 0.01701 -0.00314 0.01371 1.96460 A20 2.14523 0.00578 -0.02317 0.02615 0.00293 2.14816 A21 2.18707 -0.00363 0.00634 -0.02297 -0.01665 2.17042 A22 1.95343 0.00414 -0.02661 0.02147 -0.00608 1.94734 A23 2.21806 -0.00583 -0.04357 -0.03540 -0.08110 2.13696 A24 2.10330 0.00166 0.07885 0.01619 0.09400 2.19730 A25 2.03625 0.00148 -0.01838 0.00888 -0.01022 2.02603 A26 1.69322 -0.00202 0.00494 -0.00741 -0.00208 1.69114 A27 1.86041 0.00090 -0.01942 0.01215 -0.00739 1.85302 A28 1.93870 0.00193 -0.01871 0.01366 -0.00477 1.93393 A29 2.13646 0.00351 -0.01582 0.01792 0.00032 2.13677 A30 2.15770 -0.00071 0.01010 -0.00479 0.00353 2.16123 A31 1.98459 -0.00231 0.00173 -0.00509 -0.00515 1.97944 A32 2.16404 -0.00306 0.01570 -0.02329 -0.00865 2.15538 A33 2.11012 0.00362 -0.02639 0.02597 -0.00149 2.10863 A34 2.00733 -0.00031 0.00913 -0.00291 0.00514 2.01247 D1 3.13508 0.00018 0.05473 -0.02106 0.03483 -3.11328 D2 0.80416 0.00130 0.00822 -0.00228 0.00632 0.81048 D3 -1.02739 -0.00096 0.02155 -0.01841 0.00350 -1.02389 D4 -0.03900 -0.00017 0.06994 -0.02702 0.04399 0.00499 D5 -2.36992 0.00094 0.02343 -0.00825 0.01549 -2.35443 D6 2.08171 -0.00131 0.03676 -0.02438 0.01266 2.09438 D7 -0.03637 0.00035 -0.02644 0.02051 -0.00609 -0.04246 D8 3.05800 0.00008 -0.05777 0.02381 -0.03329 3.02471 D9 3.13959 0.00078 -0.04358 0.02720 -0.01600 3.12359 D10 -0.04922 0.00051 -0.07491 0.03050 -0.04320 -0.09242 D11 -0.56431 -0.00288 0.00682 -0.02916 -0.02287 -0.58718 D12 2.71711 -0.00285 -0.06098 -0.04991 -0.10542 2.61169 D13 -2.88409 -0.00153 -0.03710 -0.00968 -0.04862 -2.93270 D14 0.39734 -0.00150 -0.10490 -0.03043 -0.13117 0.26617 D15 1.31247 -0.00049 -0.00837 -0.01333 -0.02250 1.28997 D16 -1.68929 -0.00046 -0.07616 -0.03408 -0.10506 -1.79434 D17 1.03654 0.00116 -0.00490 0.01038 0.00613 1.04267 D18 -0.96196 -0.00039 0.01882 -0.00479 0.01402 -0.94794 D19 -3.12722 0.00112 -0.01608 0.01125 -0.00383 -3.13105 D20 1.15747 -0.00042 0.00764 -0.00393 0.00406 1.16153 D21 -1.02383 0.00160 -0.01529 0.01335 -0.00133 -1.02515 D22 -3.02233 0.00005 0.00842 -0.00183 0.00656 -3.01577 D23 -3.12383 -0.00115 0.05586 -0.02608 0.03016 -3.09367 D24 0.06224 -0.00093 0.08565 -0.02939 0.05703 0.11927 D25 -0.86531 -0.00084 0.04859 -0.02276 0.02586 -0.83945 D26 2.32075 -0.00062 0.07838 -0.02608 0.05274 2.37349 D27 1.12381 -0.00023 0.02859 -0.01377 0.01512 1.13893 D28 -1.97331 -0.00001 0.05837 -0.01708 0.04200 -1.93131 D29 1.05124 -0.00028 -0.04876 0.00595 -0.04264 1.00860 D30 -2.09193 0.00090 -0.06901 0.03156 -0.03606 -2.12799 D31 -2.96279 -0.00046 -0.04650 0.00482 -0.04245 -3.00524 D32 0.17723 0.00072 -0.06675 0.03043 -0.03587 0.14136 D33 -0.97745 -0.00023 -0.04240 0.00017 -0.04222 -1.01966 D34 2.16257 0.00095 -0.06265 0.02577 -0.03564 2.12693 D35 -0.88335 -0.00051 0.01855 -0.01285 0.00635 -0.87700 D36 -3.03819 -0.00004 0.00732 -0.00682 0.00031 -3.03788 D37 1.14214 -0.00115 0.02715 -0.01330 0.01275 1.15489 D38 -0.32971 0.00159 0.02072 0.01677 0.03678 -0.29293 D39 2.68247 0.00086 0.06863 0.03123 0.10652 2.78899 D40 2.81351 0.00037 0.04114 -0.00962 0.03008 2.84359 D41 -0.45750 -0.00036 0.08905 0.00483 0.09982 -0.35769 D42 -0.05983 0.00323 -0.01950 0.02755 0.00746 -0.05237 D43 -3.09382 -0.00260 0.09246 -0.06918 0.02253 -3.07129 D44 3.07997 0.00457 -0.04260 0.05671 0.01486 3.09483 D45 0.04598 -0.00125 0.06936 -0.04002 0.02992 0.07590 D46 -1.16599 0.01694 0.33048 0.23443 0.56564 -0.60035 D47 1.90970 0.02167 0.27059 0.23003 0.50146 2.41116 D48 2.12625 0.01687 0.26940 0.21220 0.48076 2.60701 D49 -1.08124 0.02160 0.20951 0.20779 0.41658 -0.66466 D50 -0.13068 0.00093 -0.01404 0.01084 -0.00338 -0.13406 D51 1.80389 0.00154 -0.03868 0.02469 -0.01381 1.79008 Item Value Threshold Converged? Maximum Force 0.040683 0.000450 NO RMS Force 0.007098 0.000300 NO Maximum Displacement 0.772552 0.001800 NO RMS Displacement 0.126935 0.001200 NO Predicted change in Energy=-3.229224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808662 -0.593611 -0.224180 2 6 0 0.657613 -0.528642 -0.053291 3 6 0 -0.641123 1.773726 0.031228 4 6 0 -1.471644 0.556286 -0.212451 5 1 0 -1.281780 -1.559282 -0.372924 6 1 0 -2.529563 0.650648 -0.430742 7 1 0 -1.202732 2.721739 0.087220 8 1 0 1.140378 -1.515551 -0.102043 9 6 0 0.262942 1.528768 1.231679 10 6 0 1.140212 0.350027 1.050979 11 8 0 0.274985 1.946227 -1.081545 12 16 0 1.182479 0.577027 -1.522158 13 8 0 0.630997 -0.046418 -2.716108 14 6 0 0.249838 2.297731 2.322414 15 1 0 -0.377132 3.181208 2.404909 16 1 0 0.934596 2.172287 3.162054 17 6 0 2.263203 0.105184 1.717611 18 1 0 2.611293 -0.863543 1.931956 19 1 0 2.923986 0.885745 1.965660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477629 0.000000 3 C 2.386961 2.644760 0.000000 4 C 1.327383 2.395023 1.493755 0.000000 5 H 1.085581 2.219376 3.417999 2.130124 0.000000 6 H 2.133623 3.419252 2.245200 1.084319 2.538522 7 H 3.353179 3.747747 1.103300 2.202568 4.306405 8 H 2.159548 1.099740 3.743107 3.335769 2.437650 9 C 2.787895 2.457611 1.522637 2.457646 3.807489 10 C 2.512885 1.491433 2.497992 2.908709 3.396911 11 O 2.891391 2.707155 1.451645 2.395406 3.900546 12 S 2.649488 1.911952 2.677801 2.959751 3.457908 13 O 2.929462 2.706260 3.532572 3.324552 3.382009 14 C 3.995675 3.714652 2.513549 3.524439 4.948459 15 H 4.620345 4.569074 2.772194 3.865067 5.568392 16 H 4.706986 4.208347 3.527579 4.448453 5.597589 17 C 3.700706 2.473004 3.750071 4.228205 4.439334 18 H 4.051898 2.805392 4.598496 4.825429 4.577394 19 H 4.573462 3.348597 4.152173 4.916734 5.397741 6 7 8 9 10 6 H 0.000000 7 H 2.513599 0.000000 8 H 4.274217 4.845680 0.000000 9 C 3.366426 2.209336 3.437527 0.000000 10 C 3.969019 3.470337 2.193135 1.480434 0.000000 11 O 3.157144 2.037420 3.700302 2.350622 2.800738 12 S 3.869866 3.588749 2.529305 3.055320 2.583477 13 O 3.962062 4.345562 3.041572 4.266345 3.821965 14 C 4.244740 2.699228 4.605667 1.334607 2.490554 15 H 4.367792 2.502880 5.535991 2.125258 3.485835 16 H 5.217659 3.784795 4.929181 2.142798 2.796345 17 C 5.280488 4.638669 2.683032 2.502752 1.328705 18 H 5.856920 5.550143 2.593425 3.424659 2.100702 19 H 5.961477 4.891750 3.636327 2.834319 2.074967 11 12 13 14 15 11 O 0.000000 12 S 1.700704 0.000000 13 O 2.601764 1.455449 0.000000 14 C 3.422151 4.314090 5.570190 0.000000 15 H 3.755768 4.963466 6.136669 1.086476 0.000000 16 H 4.300502 4.954608 6.290279 1.090700 1.819842 17 C 3.895860 3.447710 4.727044 3.037547 4.111652 18 H 4.736489 4.005952 5.117984 3.965171 5.051177 19 H 4.174600 3.910631 5.295817 3.045004 4.044685 16 17 18 19 16 H 0.000000 17 C 2.850356 0.000000 18 H 3.679772 1.051447 0.000000 19 H 2.654096 1.052349 1.777336 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 0.581791 -0.404640 1.664687 2 6 0 0.313019 0.832198 0.902205 3 6 0 -0.417277 -1.438219 -0.240874 4 6 0 0.246765 -1.554364 1.092116 5 1 0 1.055384 -0.333300 2.638908 6 1 0 0.486062 -2.529803 1.500777 7 1 0 -0.736468 -2.393489 -0.691260 8 1 0 0.642278 1.740918 1.426843 9 6 0 -1.530106 -0.402504 -0.155270 10 6 0 -1.038583 0.924862 0.278540 11 8 0 0.528105 -0.875097 -1.187668 12 16 0 1.324116 0.544725 -0.694856 13 8 0 2.684140 0.252821 -0.266535 14 6 0 -2.805040 -0.678104 -0.437695 15 1 0 -3.125104 -1.653115 -0.794545 16 1 0 -3.600969 0.067621 -0.441780 17 6 0 -1.658806 2.084809 0.090652 18 1 0 -1.576510 2.900181 0.749391 19 1 0 -2.179070 2.279368 -0.803166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6690298 1.0128558 0.8815783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7604563292 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 0.030313 -0.002217 0.001029 Ang= 3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144688843237E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9996 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 0.000497030 -0.021387581 0.003058769 2 6 0.002051458 -0.006072314 -0.004380238 3 6 0.002978431 0.005887238 0.000207815 4 6 -0.017319821 0.012503645 -0.002787943 5 1 0.001366549 -0.001919546 -0.001749574 6 1 0.000016737 0.002335435 0.002656534 7 1 -0.000538238 0.002529641 -0.002528527 8 1 0.002461737 -0.001318569 -0.000240796 9 6 0.008523718 0.009084781 0.003349202 10 6 -0.021163844 0.000956323 -0.004299200 11 8 -0.000151014 -0.001601664 -0.001875582 12 16 -0.001722886 -0.000807086 -0.000793699 13 8 0.001281823 -0.000197237 -0.000450523 14 6 0.006225850 0.006447986 -0.002435482 15 1 -0.000962425 -0.003765479 0.002636813 16 1 -0.004950559 -0.001815260 -0.002552475 17 6 0.005122443 0.001729629 -0.004349094 18 1 0.011171561 -0.013967386 -0.004980260 19 1 0.005111450 0.011377444 0.021514261 ------------------------------------------------------------------- Cartesian Forces: Max 0.021514261 RMS 0.007104360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024363301 RMS 0.005248304 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.23D-02 DEPred=-3.23D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 5.0454D+00 3.1605D+00 Trust test= 9.99D-01 RLast= 1.05D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00274 0.00298 0.00400 0.00429 Eigenvalues --- 0.00485 0.00741 0.01156 0.01643 0.01996 Eigenvalues --- 0.03236 0.04379 0.04839 0.06603 0.07233 Eigenvalues --- 0.08006 0.09243 0.10673 0.12808 0.13029 Eigenvalues --- 0.14997 0.15054 0.15839 0.15952 0.16002 Eigenvalues --- 0.16092 0.16559 0.18211 0.18934 0.20925 Eigenvalues --- 0.22673 0.24966 0.27298 0.27724 0.28097 Eigenvalues --- 0.29461 0.30182 0.31046 0.31458 0.31538 Eigenvalues --- 0.31570 0.33496 0.36012 0.37182 0.37230 Eigenvalues --- 0.37267 0.42311 0.48116 0.54814 0.64306 Eigenvalues --- 0.75517 RFO step: Lambda=-1.87153356D-02 EMin= 2.67627528D-04 Quartic linear search produced a step of 0.48954. Iteration 1 RMS(Cart)= 0.07066983 RMS(Int)= 0.04258618 Iteration 2 RMS(Cart)= 0.04221994 RMS(Int)= 0.00951357 Iteration 3 RMS(Cart)= 0.01035603 RMS(Int)= 0.00104830 Iteration 4 RMS(Cart)= 0.00031416 RMS(Int)= 0.00099685 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00099685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79231 0.00866 -0.01498 0.02946 0.01428 2.80659 R2 2.50839 0.02209 -0.01441 0.03810 0.02410 2.53249 R3 2.05145 0.00135 0.00004 0.00169 0.00173 2.05319 R4 2.07821 0.00227 -0.00571 0.00951 0.00380 2.08200 R5 2.81840 0.00942 0.00319 0.04557 0.04896 2.86736 R6 3.61307 0.00054 0.01387 -0.00255 0.01151 3.62458 R7 2.82279 0.00754 -0.00720 0.01925 0.01260 2.83538 R8 2.08493 0.00232 -0.00317 0.00534 0.00218 2.08711 R9 2.87737 0.00733 -0.00103 0.01398 0.01264 2.89000 R10 2.74321 0.00219 0.00166 0.00736 0.00848 2.75169 R11 2.04907 -0.00035 0.00254 -0.00339 -0.00085 2.04821 R12 2.79762 0.00414 -0.02037 0.01438 -0.00566 2.79196 R13 2.52204 -0.00142 0.02648 -0.00323 0.02325 2.54529 R14 2.51089 0.02436 -0.04938 0.11526 0.06588 2.57677 R15 3.21386 0.00253 -0.00622 -0.00608 -0.01287 3.20099 R16 2.75040 -0.00003 0.02492 -0.01274 0.01219 2.76259 R17 2.05314 -0.00231 0.00233 -0.00390 -0.00157 2.05158 R18 2.06112 -0.00486 0.00264 -0.01006 -0.00742 2.05370 R19 1.98695 0.01555 -0.00692 0.04010 0.03318 2.02013 R20 1.98865 0.01672 -0.00416 0.04285 0.03870 2.02735 A1 2.04487 -0.00344 -0.00142 -0.01066 -0.01256 2.03231 A2 2.07994 -0.00030 0.00431 0.00051 0.00505 2.08498 A3 2.15812 0.00371 -0.00277 0.00994 0.00738 2.16550 A4 1.97254 -0.00029 0.00191 0.00272 0.00484 1.97738 A5 2.01820 -0.00147 0.00353 -0.01883 -0.01535 2.00285 A6 1.78133 0.00099 -0.00106 0.00925 0.00817 1.78950 A7 2.00366 0.00045 0.00534 -0.00742 -0.00222 2.00144 A8 1.94378 0.00019 -0.01308 0.00126 -0.01227 1.93151 A9 1.71055 0.00044 0.00063 0.01887 0.01965 1.73020 A10 2.01039 -0.00151 -0.00065 -0.00147 -0.00194 2.00845 A11 1.90458 0.00123 0.00563 -0.00935 -0.00503 1.89955 A12 1.89936 -0.00099 0.00079 -0.00127 -0.00008 1.89928 A13 1.98281 0.00029 -0.00475 0.00613 0.00180 1.98461 A14 1.83178 0.00063 0.00568 -0.01369 -0.00837 1.82342 A15 1.82221 0.00042 -0.00730 0.02190 0.01534 1.83755 A16 2.01505 -0.00205 0.00410 -0.00331 0.00096 2.01601 A17 2.16629 0.00357 -0.00907 0.00942 0.00015 2.16644 A18 2.09945 -0.00155 0.00426 -0.00634 -0.00233 2.09712 A19 1.96460 -0.00099 0.00671 -0.00837 -0.00129 1.96330 A20 2.14816 0.00092 0.00144 0.01152 0.01276 2.16091 A21 2.17042 0.00007 -0.00815 -0.00310 -0.01145 2.15897 A22 1.94734 0.00309 -0.00298 0.00453 0.00058 1.94792 A23 2.13696 0.00247 -0.03970 -0.00454 -0.04560 2.09136 A24 2.19730 -0.00561 0.04602 0.00203 0.04649 2.24379 A25 2.02603 0.00257 -0.00500 0.01598 0.01051 2.03654 A26 1.69114 0.00166 -0.00102 -0.00315 -0.00378 1.68735 A27 1.85302 0.00017 -0.00362 0.00460 0.00097 1.85399 A28 1.93393 0.00179 -0.00234 0.00929 0.00715 1.94108 A29 2.13677 0.00250 0.00015 0.01358 0.01307 2.14984 A30 2.16123 -0.00143 0.00173 0.00128 0.00234 2.16357 A31 1.97944 -0.00050 -0.00252 -0.00753 -0.01071 1.96873 A32 2.15538 -0.00169 -0.00424 -0.00307 -0.00961 2.14578 A33 2.10863 0.00640 -0.00073 0.05080 0.04777 2.15640 A34 2.01247 -0.00394 0.00252 -0.03171 -0.03149 1.98098 D1 -3.11328 0.00003 0.01705 -0.01738 0.00040 -3.11287 D2 0.81048 0.00125 0.00310 0.01157 0.01497 0.82546 D3 -1.02389 0.00071 0.00171 -0.00890 -0.00684 -1.03074 D4 0.00499 -0.00118 0.02154 -0.02721 -0.00519 -0.00019 D5 -2.35443 0.00005 0.00758 0.00174 0.00938 -2.34505 D6 2.09438 -0.00049 0.00620 -0.01873 -0.01243 2.08194 D7 -0.04246 -0.00034 -0.00298 0.01446 0.01141 -0.03105 D8 3.02471 -0.00089 -0.01630 0.01067 -0.00556 3.01914 D9 3.12359 0.00099 -0.00783 0.02493 0.01734 3.14093 D10 -0.09242 0.00044 -0.02115 0.02114 0.00037 -0.09206 D11 -0.58718 -0.00380 -0.01120 -0.02776 -0.03947 -0.62665 D12 2.61169 -0.00264 -0.05161 -0.06411 -0.11208 2.49961 D13 -2.93270 -0.00221 -0.02380 -0.00267 -0.02772 -2.96043 D14 0.26617 -0.00104 -0.06421 -0.03902 -0.10034 0.16583 D15 1.28997 -0.00287 -0.01102 -0.01244 -0.02418 1.26579 D16 -1.79434 -0.00170 -0.05143 -0.04878 -0.09680 -1.89114 D17 1.04267 0.00173 0.00300 -0.00255 0.00090 1.04357 D18 -0.94794 -0.00085 0.00686 -0.01256 -0.00562 -0.95356 D19 -3.13105 0.00206 -0.00188 0.00666 0.00538 -3.12567 D20 1.16153 -0.00053 0.00199 -0.00336 -0.00114 1.16038 D21 -1.02515 0.00288 -0.00065 0.00882 0.00842 -1.01673 D22 -3.01577 0.00029 0.00321 -0.00119 0.00190 -3.01387 D23 -3.09367 -0.00218 0.01476 -0.03930 -0.02433 -3.11800 D24 0.11927 -0.00189 0.02792 -0.03639 -0.00819 0.11108 D25 -0.83945 -0.00195 0.01266 -0.04036 -0.02789 -0.86734 D26 2.37349 -0.00166 0.02582 -0.03745 -0.01175 2.36174 D27 1.13893 -0.00133 0.00740 -0.02007 -0.01245 1.12648 D28 -1.93131 -0.00104 0.02056 -0.01716 0.00369 -1.92762 D29 1.00860 0.00228 -0.02087 0.02547 0.00471 1.01331 D30 -2.12799 0.00200 -0.01765 0.01663 -0.00021 -2.12820 D31 -3.00524 0.00151 -0.02078 0.02043 -0.00078 -3.00602 D32 0.14136 0.00123 -0.01756 0.01159 -0.00570 0.13566 D33 -1.01966 0.00264 -0.02067 0.01997 -0.00076 -1.02043 D34 2.12693 0.00237 -0.01745 0.01114 -0.00568 2.12125 D35 -0.87700 -0.00247 0.00311 -0.01011 -0.00671 -0.88371 D36 -3.03788 -0.00049 0.00015 0.00040 0.00052 -3.03736 D37 1.15489 -0.00129 0.00624 -0.01032 -0.00468 1.15021 D38 -0.29293 0.00121 0.01801 0.00783 0.02538 -0.26754 D39 2.78899 0.00033 0.05215 0.04545 0.10207 2.89106 D40 2.84359 0.00149 0.01472 0.01685 0.03038 2.87396 D41 -0.35769 0.00061 0.04886 0.05446 0.10707 -0.25062 D42 -0.05237 0.00349 0.00365 0.03869 0.04198 -0.01038 D43 -3.07129 -0.00264 0.01103 -0.03867 -0.02803 -3.09932 D44 3.09483 0.00318 0.00727 0.02882 0.03648 3.13131 D45 0.07590 -0.00294 0.01465 -0.04855 -0.03354 0.04237 D46 -0.60035 0.00765 0.27690 0.10206 0.37929 -0.22106 D47 2.41116 0.01479 0.24549 0.25474 0.50057 2.91173 D48 2.60701 0.00864 0.23535 0.06029 0.29530 2.90230 D49 -0.66466 0.01578 0.20393 0.21297 0.41657 -0.24809 D50 -0.13406 0.00047 -0.00166 0.01175 0.00992 -0.12415 D51 1.79008 0.00189 -0.00676 0.01790 0.01119 1.80127 Item Value Threshold Converged? Maximum Force 0.024363 0.000450 NO RMS Force 0.005248 0.000300 NO Maximum Displacement 0.836783 0.001800 NO RMS Displacement 0.110685 0.001200 NO Predicted change in Energy=-1.723444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799383 -0.610060 -0.208411 2 6 0 0.676776 -0.507768 -0.080901 3 6 0 -0.654403 1.779629 0.009497 4 6 0 -1.481725 0.543125 -0.185070 5 1 0 -1.257992 -1.586162 -0.340254 6 1 0 -2.545455 0.624269 -0.376549 7 1 0 -1.226171 2.723647 0.050992 8 1 0 1.187396 -1.482531 -0.135253 9 6 0 0.273481 1.569538 1.206879 10 6 0 1.156616 0.397112 1.038598 11 8 0 0.228786 1.939154 -1.137169 12 16 0 1.149180 0.588556 -1.582169 13 8 0 0.587833 -0.069087 -2.760956 14 6 0 0.285252 2.364043 2.294442 15 1 0 -0.361237 3.229151 2.405211 16 1 0 0.969158 2.239656 3.129832 17 6 0 2.269602 0.062071 1.751569 18 1 0 2.722840 -0.904802 1.701516 19 1 0 2.779336 0.740018 2.408467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485183 0.000000 3 C 2.403980 2.648093 0.000000 4 C 1.340139 2.402989 1.500420 0.000000 5 H 1.086499 2.230140 3.437324 2.146626 0.000000 6 H 2.144902 3.428073 2.249437 1.083868 2.558297 7 H 3.370912 3.752419 1.104451 2.208101 4.327649 8 H 2.171140 1.101749 3.748982 3.351115 2.456153 9 C 2.811536 2.477140 1.529323 2.464101 3.833728 10 C 2.528905 1.517344 2.500039 2.911963 3.415398 11 O 2.901416 2.702559 1.456130 2.404421 3.908124 12 S 2.668481 1.918045 2.684207 2.979196 3.473648 13 O 2.955082 2.717177 3.554760 3.360516 3.401234 14 C 4.035591 3.747378 2.538791 3.547665 4.992729 15 H 4.665033 4.606820 2.815404 3.896124 5.615067 16 H 4.732070 4.235875 3.547402 4.457984 5.624818 17 C 3.702965 2.493944 3.812431 4.249052 4.419990 18 H 4.017555 2.742449 4.634099 4.830535 4.525494 19 H 4.634435 3.489223 4.315832 4.992177 5.409860 6 7 8 9 10 6 H 0.000000 7 H 2.516087 0.000000 8 H 4.293135 4.853034 0.000000 9 C 3.368558 2.217431 3.457121 0.000000 10 C 3.969833 3.473588 2.216288 1.477440 0.000000 11 O 3.162891 2.035696 3.691978 2.373431 2.823602 12 S 3.886531 3.587217 2.526742 3.083498 2.627761 13 O 3.997954 4.358558 3.041647 4.304373 3.870074 14 C 4.263087 2.728879 4.638255 1.346911 2.491031 15 H 4.392540 2.558513 5.572447 2.143171 3.491698 16 H 5.220794 3.812214 4.956116 2.151923 2.793451 17 C 5.294311 4.711304 2.667782 2.560009 1.363568 18 H 5.866118 5.611111 2.462738 3.516587 2.141844 19 H 6.010250 5.053371 3.734234 2.900211 2.151126 11 12 13 14 15 11 O 0.000000 12 S 1.693891 0.000000 13 O 2.607418 1.461898 0.000000 14 C 3.458276 4.350498 5.618605 0.000000 15 H 3.815845 5.015306 6.202289 1.085647 0.000000 16 H 4.341170 4.996148 6.338540 1.086774 1.809455 17 C 4.004146 3.556169 4.817513 3.087302 4.168808 18 H 4.729326 3.935621 5.017005 4.120527 5.205409 19 H 4.529323 4.313411 5.672765 2.978408 4.007367 16 17 18 19 16 H 0.000000 17 C 2.886632 0.000000 18 H 3.873384 1.069005 0.000000 19 H 2.458867 1.072826 1.791201 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 0.567387 -0.296820 1.694682 2 6 0 0.303681 0.886719 0.837090 3 6 0 -0.393259 -1.457421 -0.178626 4 6 0 0.237935 -1.490455 1.182169 5 1 0 1.030413 -0.159042 2.667874 6 1 0 0.474154 -2.439228 1.649929 7 1 0 -0.683172 -2.442958 -0.584187 8 1 0 0.619939 1.836852 1.296522 9 6 0 -1.532153 -0.436795 -0.170009 10 6 0 -1.074510 0.917531 0.203076 11 8 0 0.577028 -0.941784 -1.134124 12 16 0 1.349453 0.509411 -0.725886 13 8 0 2.713047 0.269155 -0.256811 14 6 0 -2.810532 -0.737720 -0.468941 15 1 0 -3.135909 -1.734289 -0.751093 16 1 0 -3.614769 -0.007452 -0.500387 17 6 0 -1.729531 2.105066 0.061567 18 1 0 -1.415483 3.003758 0.547878 19 1 0 -2.601111 2.232185 -0.550923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519035 0.9901135 0.8619180 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 350.9177847115 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.022744 0.003262 -0.005827 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.286540107138E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 0.000767697 -0.004246921 0.004322872 2 6 0.005712574 0.007417028 -0.003222357 3 6 0.003648043 0.001321383 0.001748194 4 6 -0.005701026 0.001639770 -0.003474717 5 1 0.001896136 -0.000017311 -0.001164773 6 1 0.000722542 0.001932141 0.003009504 7 1 0.000035456 0.001564539 -0.001869861 8 1 0.000979670 0.000820761 0.000751409 9 6 0.009417567 0.013340911 0.016104912 10 6 0.016915250 -0.023209347 0.010332508 11 8 -0.002608547 -0.000816069 0.002581393 12 16 -0.004486603 -0.006413050 -0.000357228 13 8 0.002915088 0.002211357 0.004172085 14 6 0.000482698 -0.004332782 -0.014178462 15 1 0.000440398 -0.003085909 -0.000039759 16 1 -0.002949038 -0.001751829 -0.002681297 17 6 -0.029926061 0.015277081 -0.017187626 18 1 0.004170621 -0.002638034 -0.003794108 19 1 -0.002432464 0.000986280 0.004947312 ------------------------------------------------------------------- Cartesian Forces: Max 0.029926061 RMS 0.007874266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034739641 RMS 0.004491193 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.42D-02 DEPred=-1.72D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 5.0454D+00 2.5863D+00 Trust test= 8.23D-01 RLast= 8.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00252 0.00282 0.00400 0.00434 Eigenvalues --- 0.00495 0.00728 0.01202 0.01724 0.01866 Eigenvalues --- 0.03202 0.04440 0.04869 0.06832 0.07201 Eigenvalues --- 0.07951 0.09202 0.10646 0.12787 0.13003 Eigenvalues --- 0.14889 0.14985 0.15888 0.15920 0.16001 Eigenvalues --- 0.16105 0.16582 0.18289 0.19351 0.21037 Eigenvalues --- 0.22627 0.25242 0.27361 0.27733 0.28090 Eigenvalues --- 0.30029 0.30353 0.31041 0.31441 0.31503 Eigenvalues --- 0.31574 0.33547 0.35273 0.37213 0.37237 Eigenvalues --- 0.37290 0.47595 0.52623 0.56823 0.64033 Eigenvalues --- 0.74303 RFO step: Lambda=-9.53074645D-03 EMin= 2.98021142D-04 Quartic linear search produced a step of 0.15215. Iteration 1 RMS(Cart)= 0.05607925 RMS(Int)= 0.00858159 Iteration 2 RMS(Cart)= 0.00902511 RMS(Int)= 0.00124041 Iteration 3 RMS(Cart)= 0.00024039 RMS(Int)= 0.00121763 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00121763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80659 0.00099 0.00217 -0.01412 -0.01206 2.79453 R2 2.53249 0.00569 0.00367 -0.03387 -0.03030 2.50219 R3 2.05319 -0.00064 0.00026 -0.01063 -0.01036 2.04282 R4 2.08200 -0.00031 0.00058 -0.01183 -0.01125 2.07075 R5 2.86736 -0.00772 0.00745 -0.02473 -0.01727 2.85010 R6 3.62458 -0.00571 0.00175 0.03296 0.03467 3.65925 R7 2.83538 0.00122 0.00192 -0.00138 0.00056 2.83594 R8 2.08711 0.00125 0.00033 -0.00080 -0.00047 2.08664 R9 2.89000 -0.00153 0.00192 -0.00808 -0.00613 2.88388 R10 2.75169 -0.00310 0.00129 -0.03418 -0.03284 2.71885 R11 2.04821 -0.00110 -0.00013 -0.00690 -0.00703 2.04119 R12 2.79196 -0.00110 -0.00086 0.01612 0.01535 2.80730 R13 2.54529 -0.01907 0.00354 -0.04630 -0.04276 2.50253 R14 2.57677 -0.03474 0.01002 -0.10527 -0.09525 2.48152 R15 3.20099 0.00124 -0.00196 0.01682 0.01490 3.21589 R16 2.76259 -0.00548 0.00185 -0.04228 -0.04043 2.72216 R17 2.05158 -0.00273 -0.00024 -0.00221 -0.00245 2.04913 R18 2.05370 -0.00372 -0.00113 -0.00664 -0.00777 2.04593 R19 2.02013 0.00433 0.00505 0.02525 0.03030 2.05042 R20 2.02735 0.00250 0.00589 0.01996 0.02584 2.05319 A1 2.03231 -0.00010 -0.00191 0.00546 0.00338 2.03569 A2 2.08498 -0.00167 0.00077 -0.01576 -0.01493 2.07005 A3 2.16550 0.00175 0.00112 0.01005 0.01123 2.17673 A4 1.97738 0.00074 0.00074 0.00872 0.00899 1.98637 A5 2.00285 -0.00251 -0.00234 -0.02397 -0.02679 1.97606 A6 1.78950 0.00078 0.00124 0.01104 0.01266 1.80216 A7 2.00144 0.00013 -0.00034 -0.01593 -0.01634 1.98510 A8 1.93151 -0.00018 -0.00187 -0.00014 -0.00194 1.92957 A9 1.73020 0.00130 0.00299 0.02757 0.03065 1.76085 A10 2.00845 -0.00001 -0.00030 0.01044 0.01005 2.01850 A11 1.89955 -0.00076 -0.00076 -0.01329 -0.01418 1.88537 A12 1.89928 0.00004 -0.00001 0.00305 0.00320 1.90248 A13 1.98461 0.00085 0.00027 0.01180 0.01234 1.99695 A14 1.82342 -0.00029 -0.00127 -0.03071 -0.03202 1.79140 A15 1.83755 0.00018 0.00233 0.01915 0.02145 1.85900 A16 2.01601 -0.00180 0.00015 0.00197 0.00186 2.01788 A17 2.16644 0.00312 0.00002 0.01700 0.01683 2.18327 A18 2.09712 -0.00130 -0.00035 -0.01567 -0.01626 2.08086 A19 1.96330 -0.00136 -0.00020 -0.01391 -0.01452 1.94879 A20 2.16091 -0.00227 0.00194 0.00387 0.00593 2.16685 A21 2.15897 0.00363 -0.00174 0.01004 0.00843 2.16739 A22 1.94792 0.00405 0.00009 0.00943 0.00900 1.95692 A23 2.09136 0.00578 -0.00694 0.01593 0.00903 2.10039 A24 2.24379 -0.00981 0.00707 -0.02504 -0.01793 2.22585 A25 2.03654 0.00090 0.00160 0.02218 0.02380 2.06034 A26 1.68735 0.00028 -0.00058 -0.02871 -0.02940 1.65796 A27 1.85399 0.00023 0.00015 0.00027 0.00060 1.85459 A28 1.94108 0.00126 0.00109 0.01127 0.01243 1.95350 A29 2.14984 0.00040 0.00199 0.00948 0.00467 2.15451 A30 2.16357 -0.00157 0.00036 0.01089 0.00445 2.16802 A31 1.96873 0.00128 -0.00163 -0.01153 -0.02004 1.94869 A32 2.14578 0.00037 -0.00146 0.00844 0.00502 2.15079 A33 2.15640 -0.00142 0.00727 0.00862 0.01393 2.17033 A34 1.98098 0.00106 -0.00479 -0.01641 -0.02317 1.95781 D1 -3.11287 -0.00045 0.00006 -0.01691 -0.01700 -3.12987 D2 0.82546 0.00121 0.00228 0.02331 0.02541 0.85087 D3 -1.03074 0.00019 -0.00104 -0.00592 -0.00676 -1.03749 D4 -0.00019 -0.00115 -0.00079 -0.02593 -0.02676 -0.02695 D5 -2.34505 0.00051 0.00143 0.01429 0.01566 -2.32939 D6 2.08194 -0.00051 -0.00189 -0.01494 -0.01651 2.06543 D7 -0.03105 -0.00034 0.00174 0.00977 0.01132 -0.01973 D8 3.01914 -0.00008 -0.00085 0.05054 0.05000 3.06914 D9 3.14093 0.00046 0.00264 0.01974 0.02223 -3.12002 D10 -0.09206 0.00072 0.00006 0.06051 0.06091 -0.03114 D11 -0.62665 -0.00263 -0.00600 -0.04474 -0.05062 -0.67727 D12 2.49961 -0.00126 -0.01705 -0.02511 -0.04155 2.45806 D13 -2.96043 -0.00121 -0.00422 -0.01520 -0.01990 -2.98033 D14 0.16583 0.00016 -0.01527 0.00443 -0.01083 0.15500 D15 1.26579 -0.00185 -0.00368 -0.02494 -0.02892 1.23686 D16 -1.89114 -0.00047 -0.01473 -0.00531 -0.01986 -1.91100 D17 1.04357 0.00015 0.00014 -0.01441 -0.01395 1.02962 D18 -0.95356 -0.00137 -0.00085 -0.01587 -0.01661 -0.97018 D19 -3.12567 0.00138 0.00082 0.00211 0.00305 -3.12262 D20 1.16038 -0.00014 -0.00017 0.00064 0.00039 1.16078 D21 -1.01673 0.00215 0.00128 -0.00144 0.00004 -1.01670 D22 -3.01387 0.00063 0.00029 -0.00291 -0.00262 -3.01649 D23 -3.11800 -0.00110 -0.00370 -0.03995 -0.04378 3.12140 D24 0.11108 -0.00160 -0.00125 -0.08078 -0.08185 0.02923 D25 -0.86734 -0.00060 -0.00424 -0.02688 -0.03112 -0.89846 D26 2.36174 -0.00110 -0.00179 -0.06770 -0.06919 2.29255 D27 1.12648 -0.00076 -0.00189 -0.00966 -0.01166 1.11482 D28 -1.92762 -0.00126 0.00056 -0.05049 -0.04973 -1.97735 D29 1.01331 0.00035 0.00072 -0.01008 -0.00928 1.00403 D30 -2.12820 0.00063 -0.00003 0.00902 0.00901 -2.11919 D31 -3.00602 0.00038 -0.00012 0.00229 0.00217 -3.00385 D32 0.13566 0.00066 -0.00087 0.02138 0.02045 0.15611 D33 -1.02043 0.00057 -0.00012 -0.01720 -0.01717 -1.03759 D34 2.12125 0.00084 -0.00086 0.00189 0.00112 2.12237 D35 -0.88371 -0.00095 -0.00102 -0.00244 -0.00364 -0.88734 D36 -3.03736 -0.00079 0.00008 0.00134 0.00110 -3.03626 D37 1.15021 -0.00171 -0.00071 -0.00648 -0.00735 1.14287 D38 -0.26754 0.00150 0.00386 0.03669 0.04044 -0.22710 D39 2.89106 -0.00022 0.01553 0.01441 0.03025 2.92131 D40 2.87396 0.00122 0.00462 0.01762 0.02215 2.89612 D41 -0.25062 -0.00049 0.01629 -0.00466 0.01196 -0.23866 D42 -0.01038 0.00107 0.00639 0.08845 0.09430 0.08392 D43 -3.09932 -0.00166 -0.00427 -0.13398 -0.13788 3.04598 D44 3.13131 0.00138 0.00555 0.10966 0.11484 -3.03703 D45 0.04237 -0.00135 -0.00510 -0.11277 -0.11733 -0.07497 D46 -0.22106 0.00288 0.05771 0.07191 0.12974 -0.09132 D47 2.91173 0.00320 0.07616 0.16924 0.24537 -3.12608 D48 2.90230 0.00469 0.04493 0.09568 0.14065 3.04295 D49 -0.24809 0.00501 0.06338 0.19302 0.25628 0.00819 D50 -0.12415 0.00003 0.00151 0.01494 0.01636 -0.10779 D51 1.80127 0.00076 0.00170 0.00514 0.00669 1.80797 Item Value Threshold Converged? Maximum Force 0.034740 0.000450 NO RMS Force 0.004491 0.000300 NO Maximum Displacement 0.315132 0.001800 NO RMS Displacement 0.062144 0.001200 NO Predicted change in Energy=-5.784618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780023 -0.597808 -0.178299 2 6 0 0.692882 -0.492867 -0.098377 3 6 0 -0.633133 1.783518 -0.001403 4 6 0 -1.458848 0.538535 -0.144105 5 1 0 -1.223534 -1.576607 -0.295957 6 1 0 -2.529572 0.625872 -0.256565 7 1 0 -1.197126 2.732780 0.007179 8 1 0 1.208253 -1.458903 -0.142314 9 6 0 0.303193 1.595259 1.188881 10 6 0 1.165590 0.396953 1.023877 11 8 0 0.204747 1.925615 -1.162342 12 16 0 1.145146 0.589720 -1.638857 13 8 0 0.584200 -0.082352 -2.782845 14 6 0 0.327941 2.389580 2.248204 15 1 0 -0.369836 3.205656 2.399673 16 1 0 0.930221 2.210142 3.129801 17 6 0 2.223973 0.069800 1.729001 18 1 0 2.753239 -0.869404 1.606198 19 1 0 2.612575 0.654068 2.558523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478800 0.000000 3 C 2.392401 2.636219 0.000000 4 C 1.324103 2.386593 1.500717 0.000000 5 H 1.081015 2.210470 3.424292 2.133603 0.000000 6 H 2.136455 3.414792 2.236455 1.080150 2.560899 7 H 3.361725 3.740062 1.104201 2.214971 4.320116 8 H 2.167030 1.095794 3.731468 3.332145 2.439477 9 C 2.802157 2.483779 1.526082 2.449144 3.820520 10 C 2.494031 1.508206 2.491820 2.876092 3.368207 11 O 2.881975 2.686885 1.438755 2.393397 3.880228 12 S 2.692533 1.936393 2.696050 3.002947 3.479512 13 O 2.985040 2.717849 3.563677 3.394480 3.418379 14 C 4.004996 3.734719 2.520259 3.513137 4.960894 15 H 4.613083 4.587886 2.803029 3.843214 5.555652 16 H 4.664016 4.217075 3.525695 4.384106 5.542017 17 C 3.620426 2.449519 3.754222 4.158294 4.323935 18 H 3.967636 2.700450 4.592373 4.773629 4.464645 19 H 4.535097 3.472722 4.285265 4.888152 5.276333 6 7 8 9 10 6 H 0.000000 7 H 2.506797 0.000000 8 H 4.281434 4.835121 0.000000 9 C 3.324693 2.222911 3.452407 0.000000 10 C 3.917417 3.474505 2.192264 1.485561 0.000000 11 O 3.160105 1.996132 3.674567 2.376358 2.835415 12 S 3.926269 3.576084 2.537811 3.117066 2.669781 13 O 4.071762 4.345379 3.042489 4.320643 3.880577 14 C 4.189262 2.732363 4.615230 1.324282 2.484189 15 H 4.286647 2.575276 5.541676 2.124233 3.484130 16 H 5.093874 3.814384 4.924016 2.130356 2.788901 17 C 5.181493 4.664766 2.621152 2.511602 1.313165 18 H 5.797743 5.580141 2.406613 3.500205 2.112673 19 H 5.862353 5.034304 3.705575 2.845172 2.124855 11 12 13 14 15 11 O 0.000000 12 S 1.701773 0.000000 13 O 2.608054 1.440503 0.000000 14 C 3.444164 4.360799 5.611379 0.000000 15 H 3.828394 5.044603 6.211254 1.084351 0.000000 16 H 4.362312 5.041038 6.350956 1.082660 1.792843 17 C 3.985120 3.574444 4.802995 3.040705 4.124468 18 H 4.687404 3.904535 4.958617 4.112811 5.195124 19 H 4.610781 4.446964 5.760801 2.885802 3.928182 16 17 18 19 16 H 0.000000 17 C 2.866548 0.000000 18 H 3.889519 1.085038 0.000000 19 H 2.361787 1.086502 1.802130 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 0.499914 -0.248951 1.703889 2 6 0 0.301568 0.906346 0.802336 3 6 0 -0.414175 -1.442404 -0.157212 4 6 0 0.157144 -1.437080 1.230490 5 1 0 0.941700 -0.077396 2.675479 6 1 0 0.302256 -2.375852 1.744663 7 1 0 -0.681739 -2.435020 -0.560176 8 1 0 0.610846 1.864028 1.235876 9 6 0 -1.542577 -0.416180 -0.207223 10 6 0 -1.067716 0.939687 0.170961 11 8 0 0.592241 -0.988871 -1.079953 12 16 0 1.400525 0.467321 -0.730364 13 8 0 2.728411 0.236814 -0.221805 14 6 0 -2.795202 -0.703558 -0.526701 15 1 0 -3.148942 -1.712115 -0.709726 16 1 0 -3.613006 0.004425 -0.480770 17 6 0 -1.700207 2.080312 0.018218 18 1 0 -1.325250 3.023998 0.400541 19 1 0 -2.691980 2.178215 -0.414552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6783788 0.9853181 0.8641380 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 351.8297345704 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.012549 0.008901 0.006659 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.298193455051E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008210480 -0.021304376 -0.000128539 2 6 0.009926253 0.008649295 -0.011684503 3 6 0.000569569 0.003851946 0.002194728 4 6 -0.018304256 0.019035852 -0.000324342 5 1 -0.000729342 -0.003293841 -0.000855840 6 1 -0.001607390 0.001281977 0.001040230 7 1 -0.002184018 0.001879284 0.000864726 8 1 0.001849312 -0.002362809 -0.001165725 9 6 0.007667154 -0.004620381 -0.005738415 10 6 -0.025597320 0.001073971 -0.019614514 11 8 0.006111464 -0.000564224 -0.007197935 12 16 -0.002862783 0.000505765 0.022888345 13 8 -0.003931855 -0.005748956 -0.010640174 14 6 -0.011227641 0.002459145 0.014274849 15 1 0.003327182 0.002485987 -0.002551830 16 1 0.003537808 0.001675500 -0.002417056 17 6 0.022709808 -0.007830521 0.025155509 18 1 0.002219547 0.002642036 -0.001093142 19 1 0.000316027 0.000184348 -0.003006371 ------------------------------------------------------------------- Cartesian Forces: Max 0.025597320 RMS 0.009492500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032900265 RMS 0.005121395 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.17D-03 DEPred=-5.78D-03 R= 2.01D-01 Trust test= 2.01D-01 RLast= 5.31D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00274 0.00316 0.00403 0.00439 Eigenvalues --- 0.00539 0.00733 0.01182 0.01878 0.03120 Eigenvalues --- 0.03231 0.04609 0.04825 0.07051 0.07179 Eigenvalues --- 0.07860 0.09172 0.10617 0.12550 0.12956 Eigenvalues --- 0.14543 0.14807 0.15877 0.15943 0.16008 Eigenvalues --- 0.16125 0.16532 0.17866 0.18688 0.20828 Eigenvalues --- 0.23414 0.26172 0.27389 0.27693 0.28072 Eigenvalues --- 0.29759 0.30434 0.31190 0.31408 0.31512 Eigenvalues --- 0.31591 0.34055 0.35869 0.37210 0.37223 Eigenvalues --- 0.37298 0.46265 0.50358 0.62764 0.72638 Eigenvalues --- 0.75625 RFO step: Lambda=-7.23457640D-03 EMin= 2.96779063D-04 Quartic linear search produced a step of -0.42675. Iteration 1 RMS(Cart)= 0.06442200 RMS(Int)= 0.00922290 Iteration 2 RMS(Cart)= 0.00982748 RMS(Int)= 0.00225535 Iteration 3 RMS(Cart)= 0.00026263 RMS(Int)= 0.00223983 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00223983 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00223983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79453 0.00692 0.00515 0.02695 0.03182 2.82635 R2 2.50219 0.02578 0.01293 0.08255 0.09540 2.59759 R3 2.04282 0.00337 0.00442 0.00398 0.00840 2.05122 R4 2.07075 0.00300 0.00480 0.01005 0.01485 2.08560 R5 2.85010 0.00305 0.00737 -0.01818 -0.01114 2.83896 R6 3.65925 -0.01116 -0.01480 -0.04165 -0.05612 3.60313 R7 2.83594 0.00416 -0.00024 0.02429 0.02425 2.86019 R8 2.08664 0.00274 0.00020 0.01539 0.01559 2.10223 R9 2.88388 0.00338 0.00261 0.00182 0.00456 2.88844 R10 2.71885 0.00612 0.01401 0.01535 0.02917 2.74802 R11 2.04119 0.00159 0.00300 -0.00660 -0.00360 2.03758 R12 2.80730 0.00387 -0.00655 -0.00306 -0.00975 2.79756 R13 2.50253 0.01133 0.01825 -0.00603 0.01222 2.51475 R14 2.48152 0.03290 0.04065 -0.03684 0.00381 2.48533 R15 3.21589 -0.00075 -0.00636 -0.01644 -0.02257 3.19332 R16 2.72216 0.01266 0.01725 0.02482 0.04208 2.76423 R17 2.04913 -0.00063 0.00105 -0.01433 -0.01328 2.03584 R18 2.04593 -0.00028 0.00332 -0.01568 -0.01236 2.03357 R19 2.05042 -0.00108 -0.01293 0.01521 0.00228 2.05271 R20 2.05319 -0.00208 -0.01103 0.00879 -0.00223 2.05096 A1 2.03569 -0.00238 -0.00144 -0.00811 -0.01015 2.02554 A2 2.07005 0.00049 0.00637 -0.00629 0.00038 2.07044 A3 2.17673 0.00187 -0.00479 0.01428 0.00980 2.18653 A4 1.98637 -0.00083 -0.00384 0.01630 0.01276 1.99913 A5 1.97606 0.00006 0.01143 -0.03683 -0.02527 1.95079 A6 1.80216 0.00010 -0.00540 0.00670 0.00142 1.80359 A7 1.98510 0.00104 0.00697 0.00262 0.00996 1.99506 A8 1.92957 0.00055 0.00083 -0.01228 -0.01152 1.91805 A9 1.76085 -0.00101 -0.01308 0.02521 0.01154 1.77239 A10 2.01850 -0.00218 -0.00429 -0.01066 -0.01496 2.00354 A11 1.88537 0.00165 0.00605 0.01161 0.01754 1.90291 A12 1.90248 0.00049 -0.00136 0.00159 0.00001 1.90249 A13 1.99695 0.00033 -0.00527 -0.00612 -0.01136 1.98559 A14 1.79140 0.00227 0.01366 0.00698 0.02083 1.81224 A15 1.85900 -0.00268 -0.00915 -0.00314 -0.01204 1.84695 A16 2.01788 -0.00390 -0.00080 -0.01764 -0.01849 1.99938 A17 2.18327 0.00319 -0.00718 0.02832 0.02128 2.20456 A18 2.08086 0.00070 0.00694 -0.01027 -0.00316 2.07770 A19 1.94879 0.00144 0.00620 0.00387 0.00964 1.95843 A20 2.16685 -0.00396 -0.00253 -0.03728 -0.03966 2.12719 A21 2.16739 0.00254 -0.00360 0.03363 0.03017 2.19757 A22 1.95692 0.00186 -0.00384 0.02459 0.01985 1.97677 A23 2.10039 0.00635 -0.00385 0.03902 0.03546 2.13585 A24 2.22585 -0.00820 0.00765 -0.06344 -0.05544 2.17041 A25 2.06034 -0.00214 -0.01016 -0.01998 -0.03048 2.02986 A26 1.65796 0.00674 0.01255 0.03480 0.04769 1.70564 A27 1.85459 0.00012 -0.00025 0.00790 0.00727 1.86186 A28 1.95350 0.00029 -0.00530 0.00854 0.00265 1.95615 A29 2.15451 0.00069 -0.00199 0.01631 0.00682 2.16133 A30 2.16802 -0.00071 -0.00190 -0.02174 -0.03114 2.13688 A31 1.94869 0.00105 0.00855 0.03067 0.03168 1.98037 A32 2.15079 0.00217 -0.00214 0.01388 0.00110 2.15190 A33 2.17033 -0.00118 -0.00594 -0.01507 -0.03166 2.13867 A34 1.95781 -0.00062 0.00989 0.02130 0.02038 1.97819 D1 -3.12987 0.00043 0.00726 0.03802 0.04544 -3.08444 D2 0.85087 -0.00036 -0.01085 0.05437 0.04333 0.89421 D3 -1.03749 0.00073 0.00288 0.03602 0.03909 -0.99840 D4 -0.02695 0.00014 0.01142 0.03514 0.04664 0.01969 D5 -2.32939 -0.00065 -0.00668 0.05149 0.04454 -2.28486 D6 2.06543 0.00044 0.00705 0.03314 0.04029 2.10573 D7 -0.01973 0.00014 -0.00483 -0.03456 -0.03931 -0.05904 D8 3.06914 -0.00001 -0.02134 -0.02581 -0.04732 3.02183 D9 -3.12002 0.00049 -0.00949 -0.03093 -0.04033 3.12284 D10 -0.03114 0.00034 -0.02599 -0.02218 -0.04833 -0.07948 D11 -0.67727 -0.00219 0.02160 -0.08576 -0.06433 -0.74159 D12 2.45806 -0.00041 0.01773 -0.05840 -0.03988 2.41818 D13 -2.98033 -0.00206 0.00849 -0.07616 -0.06786 -3.04819 D14 0.15500 -0.00028 0.00462 -0.04880 -0.04341 0.11159 D15 1.23686 -0.00258 0.01234 -0.07804 -0.06587 1.17099 D16 -1.91100 -0.00080 0.00847 -0.05068 -0.04142 -1.95242 D17 1.02962 0.00241 0.00595 0.00048 0.00660 1.03621 D18 -0.97018 -0.00036 0.00709 -0.02299 -0.01625 -0.98643 D19 -3.12262 0.00178 -0.00130 0.01746 0.01661 -3.10601 D20 1.16078 -0.00099 -0.00017 -0.00602 -0.00623 1.15454 D21 -1.01670 0.00268 -0.00002 0.02888 0.02927 -0.98743 D22 -3.01649 -0.00009 0.00112 0.00540 0.00642 -3.01007 D23 3.12140 0.00001 0.01868 0.03012 0.04898 -3.11280 D24 0.02923 0.00006 0.03493 0.02065 0.05552 0.08476 D25 -0.89846 0.00015 0.01328 0.02329 0.03659 -0.86187 D26 2.29255 0.00020 0.02953 0.01382 0.04313 2.33568 D27 1.11482 -0.00187 0.00498 0.02664 0.03177 1.14659 D28 -1.97735 -0.00182 0.02122 0.01717 0.03832 -1.93903 D29 1.00403 0.00227 0.00396 -0.03846 -0.03447 0.96956 D30 -2.11919 0.00099 -0.00384 -0.05202 -0.05526 -2.17445 D31 -3.00385 0.00099 -0.00093 -0.04788 -0.04893 -3.05279 D32 0.15611 -0.00028 -0.00873 -0.06144 -0.06973 0.08639 D33 -1.03759 0.00226 0.00733 -0.04449 -0.03687 -1.07447 D34 2.12237 0.00098 -0.00048 -0.05805 -0.05767 2.06470 D35 -0.88734 -0.00227 0.00155 -0.01955 -0.01787 -0.90521 D36 -3.03626 -0.00123 -0.00047 -0.01178 -0.01208 -3.04834 D37 1.14287 -0.00151 0.00313 -0.00682 -0.00377 1.13910 D38 -0.22710 0.00068 -0.01726 0.07668 0.05973 -0.16737 D39 2.92131 -0.00132 -0.01291 0.04641 0.03431 2.95563 D40 2.89612 0.00188 -0.00945 0.08936 0.08065 2.97676 D41 -0.23866 -0.00012 -0.00510 0.05909 0.05523 -0.18343 D42 0.08392 -0.00335 -0.04024 -0.08969 -0.12969 -0.04577 D43 3.04598 0.00445 0.05884 0.10122 0.15966 -3.07754 D44 -3.03703 -0.00477 -0.04901 -0.10448 -0.15310 3.09305 D45 -0.07497 0.00304 0.05007 0.08642 0.13626 0.06129 D46 -0.09132 0.00169 -0.05537 0.29630 0.24023 0.14891 D47 -3.12608 -0.00293 -0.10471 0.04329 -0.06053 3.09657 D48 3.04295 0.00381 -0.06002 0.32870 0.26778 -2.97245 D49 0.00819 -0.00081 -0.10937 0.07568 -0.03298 -0.02479 D50 -0.10779 -0.00124 -0.00698 0.00098 -0.00635 -0.11414 D51 1.80797 0.00206 -0.00286 0.02771 0.02506 1.83302 Item Value Threshold Converged? Maximum Force 0.032900 0.000450 NO RMS Force 0.005121 0.000300 NO Maximum Displacement 0.235952 0.001800 NO RMS Displacement 0.067617 0.001200 NO Predicted change in Energy=-6.713794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786205 -0.644575 -0.196696 2 6 0 0.701923 -0.517420 -0.117682 3 6 0 -0.648477 1.771690 0.031954 4 6 0 -1.495415 0.532427 -0.162360 5 1 0 -1.218304 -1.633763 -0.310825 6 1 0 -2.557658 0.642411 -0.311191 7 1 0 -1.221018 2.723776 0.089172 8 1 0 1.248825 -1.472107 -0.204411 9 6 0 0.296610 1.549338 1.212492 10 6 0 1.127415 0.335772 1.043337 11 8 0 0.205476 1.948888 -1.131674 12 16 0 1.126145 0.610004 -1.595665 13 8 0 0.586523 -0.041454 -2.789023 14 6 0 0.333362 2.382051 2.249859 15 1 0 -0.256853 3.280659 2.318943 16 1 0 1.034566 2.266726 3.057972 17 6 0 2.152963 0.026133 1.806273 18 1 0 2.842298 -0.782157 1.579519 19 1 0 2.487714 0.661157 2.620278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495639 0.000000 3 C 2.430964 2.661953 0.000000 4 C 1.374588 2.435665 1.513550 0.000000 5 H 1.085461 2.229528 3.469771 2.188884 0.000000 6 H 2.192598 3.465186 2.244547 1.078243 2.640992 7 H 3.408310 3.774366 1.112451 2.222740 4.375860 8 H 2.196865 1.103654 3.765347 3.398643 2.474708 9 C 2.823394 2.491009 1.528495 2.477030 3.840259 10 C 2.482077 1.502313 2.497708 2.893374 3.348913 11 O 2.929790 2.712437 1.454189 2.416394 3.941615 12 S 2.681076 1.906694 2.673563 2.988805 3.490235 13 O 2.994712 2.715865 3.573602 3.400465 3.454607 14 C 4.049633 3.761385 2.501129 3.547440 5.009145 15 H 4.692134 4.613219 2.767792 3.904315 5.656113 16 H 4.731147 4.236378 3.497782 4.447374 5.624769 17 C 3.619454 2.470338 3.747431 4.176423 4.313096 18 H 4.042265 2.744409 4.593756 4.855721 4.559289 19 H 4.512076 3.474841 4.215258 4.860552 5.252865 6 7 8 9 10 6 H 0.000000 7 H 2.505789 0.000000 8 H 4.355674 4.877679 0.000000 9 C 3.360204 2.223589 3.470368 0.000000 10 C 3.938088 3.482547 2.200009 1.480403 0.000000 11 O 3.164646 2.031207 3.694807 2.379719 2.860558 12 S 3.901452 3.579928 2.507155 3.075097 2.653212 13 O 4.061182 4.381519 3.027480 4.315877 3.888682 14 C 4.235955 2.683550 4.660048 1.330749 2.504691 15 H 4.378545 2.492311 5.587769 2.127916 3.495101 16 H 5.185916 3.756372 4.966681 2.113060 2.792125 17 C 5.201288 4.648598 2.665528 2.473616 1.315179 18 H 5.896075 5.569851 2.489496 3.471470 2.116147 19 H 5.835207 4.941214 3.750271 2.751666 2.107850 11 12 13 14 15 11 O 0.000000 12 S 1.689831 0.000000 13 O 2.617913 1.462769 0.000000 14 C 3.411561 4.307750 5.597124 0.000000 15 H 3.727482 4.936521 6.151345 1.077321 0.000000 16 H 4.282703 4.940592 6.302047 1.076120 1.800551 17 C 4.015125 3.601173 4.855415 3.009662 4.081909 18 H 4.664976 3.868473 4.972054 4.093449 5.163134 19 H 4.576463 4.430651 5.776568 2.782072 3.805948 16 17 18 19 16 H 0.000000 17 C 2.799611 0.000000 18 H 3.840496 1.086247 0.000000 19 H 2.209314 1.085320 1.814405 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 0.547900 -0.157461 1.728901 2 6 0 0.324042 0.961790 0.762413 3 6 0 -0.406562 -1.449917 -0.095420 4 6 0 0.213852 -1.414669 1.284680 5 1 0 0.986052 0.069990 2.695605 6 1 0 0.401138 -2.344041 1.798294 7 1 0 -0.704855 -2.462287 -0.447095 8 1 0 0.653080 1.951595 1.123068 9 6 0 -1.532285 -0.418131 -0.162246 10 6 0 -1.068081 0.940649 0.198064 11 8 0 0.583101 -1.020690 -1.070611 12 16 0 1.358657 0.446926 -0.754153 13 8 0 2.729318 0.253714 -0.281236 14 6 0 -2.771820 -0.752089 -0.512840 15 1 0 -3.063997 -1.745377 -0.810555 16 1 0 -3.557534 -0.024442 -0.618749 17 6 0 -1.776469 2.035899 0.029807 18 1 0 -1.368909 3.034878 0.155778 19 1 0 -2.766292 2.028266 -0.415290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6661920 0.9831224 0.8674548 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 351.1985495397 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.015463 -0.006352 -0.007146 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.298526633467E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014357058 0.029038469 0.000916221 2 6 -0.006561759 0.006485668 -0.007709418 3 6 -0.004066187 -0.003155871 -0.003054666 4 6 0.024030440 -0.025311583 -0.000520776 5 1 -0.000014713 0.002964460 -0.001088050 6 1 0.000923553 -0.001895136 0.002073593 7 1 0.001180646 -0.002125796 -0.001551890 8 1 -0.001550242 0.000303939 0.000503595 9 6 -0.006937509 0.000258544 -0.003136387 10 6 -0.021919405 0.001630107 -0.013256134 11 8 -0.003359532 -0.002396628 0.003779726 12 16 -0.000373924 -0.006036016 -0.003657644 13 8 0.001852327 0.002550077 0.005755221 14 6 0.006051571 0.003917486 -0.002722899 15 1 -0.002781153 0.000315753 0.001315756 16 1 -0.000493283 -0.000893112 0.005210500 17 6 0.032884379 0.000341826 0.009151580 18 1 -0.004067302 -0.002155853 0.005840724 19 1 -0.000440849 -0.003836332 0.002150948 ------------------------------------------------------------------- Cartesian Forces: Max 0.032884379 RMS 0.009039102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034099304 RMS 0.005273030 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.33D-05 DEPred=-6.71D-03 R= 4.96D-03 Trust test= 4.96D-03 RLast= 5.79D-01 DXMaxT set to 1.50D+00 ITU= -1 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00281 0.00324 0.00406 0.00440 Eigenvalues --- 0.00584 0.00729 0.01567 0.01884 0.03210 Eigenvalues --- 0.04570 0.04615 0.04879 0.07067 0.07145 Eigenvalues --- 0.07847 0.09034 0.10517 0.12518 0.12882 Eigenvalues --- 0.14585 0.15121 0.15862 0.15942 0.16016 Eigenvalues --- 0.16067 0.16601 0.17745 0.18807 0.20919 Eigenvalues --- 0.22546 0.25383 0.27475 0.28023 0.28145 Eigenvalues --- 0.29791 0.30280 0.30960 0.31452 0.31546 Eigenvalues --- 0.31596 0.33306 0.35176 0.37211 0.37229 Eigenvalues --- 0.37294 0.46903 0.53097 0.63197 0.66462 Eigenvalues --- 0.73690 RFO step: Lambda=-6.06448377D-03 EMin= 3.99288576D-04 Quartic linear search produced a step of -0.50075. Iteration 1 RMS(Cart)= 0.06323222 RMS(Int)= 0.01439712 Iteration 2 RMS(Cart)= 0.01374446 RMS(Int)= 0.00157998 Iteration 3 RMS(Cart)= 0.00066175 RMS(Int)= 0.00145748 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00145748 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82635 -0.00413 -0.01593 0.01056 -0.00507 2.82128 R2 2.59759 -0.03410 -0.04777 -0.00186 -0.04980 2.54780 R3 2.05122 -0.00258 -0.00421 0.00518 0.00097 2.05220 R4 2.08560 -0.00107 -0.00744 0.00797 0.00053 2.08614 R5 2.83896 0.00193 0.00558 0.00596 0.01218 2.85114 R6 3.60313 -0.00499 0.02810 -0.06296 -0.03486 3.56827 R7 2.86019 -0.00522 -0.01214 -0.00107 -0.01367 2.84652 R8 2.10223 -0.00251 -0.00781 0.00250 -0.00531 2.09692 R9 2.88844 -0.00104 -0.00228 -0.00271 -0.00527 2.88316 R10 2.74802 -0.00448 -0.01461 0.01863 0.00390 2.75192 R11 2.03758 -0.00139 0.00180 0.00272 0.00453 2.04211 R12 2.79756 0.00162 0.00488 -0.00666 -0.00141 2.79615 R13 2.51475 0.00513 -0.00612 0.04111 0.03499 2.54974 R14 2.48533 0.03340 -0.00191 0.09619 0.09428 2.57961 R15 3.19332 -0.00141 0.01130 -0.02388 -0.01285 3.18047 R16 2.76423 -0.00651 -0.02107 0.04529 0.02422 2.78845 R17 2.03584 0.00187 0.00665 -0.00075 0.00590 2.04174 R18 2.03357 0.00369 0.00619 0.00245 0.00864 2.04221 R19 2.05271 -0.00220 -0.00114 -0.00945 -0.01059 2.04211 R20 2.05096 -0.00077 0.00112 -0.01010 -0.00898 2.04198 A1 2.02554 0.00349 0.00508 -0.00047 0.00249 2.02804 A2 2.07044 -0.00049 -0.00019 0.00371 0.00442 2.07485 A3 2.18653 -0.00302 -0.00491 -0.00229 -0.00630 2.18022 A4 1.99913 0.00113 -0.00639 -0.00599 -0.01189 1.98724 A5 1.95079 -0.00042 0.01265 -0.00363 0.00863 1.95942 A6 1.80359 -0.00081 -0.00071 -0.00357 -0.00483 1.79875 A7 1.99506 -0.00194 -0.00499 -0.00829 -0.01377 1.98129 A8 1.91805 -0.00161 0.00577 0.00463 0.01035 1.92840 A9 1.77239 0.00406 -0.00578 0.02128 0.01626 1.78865 A10 2.00354 0.00184 0.00749 0.00151 0.00990 2.01344 A11 1.90291 -0.00124 -0.00878 -0.02418 -0.03346 1.86944 A12 1.90249 -0.00185 0.00000 0.01121 0.01072 1.91321 A13 1.98559 -0.00088 0.00569 0.01100 0.01669 2.00228 A14 1.81224 -0.00083 -0.01043 -0.00357 -0.01418 1.79805 A15 1.84695 0.00308 0.00603 0.00653 0.01289 1.85984 A16 1.99938 0.00481 0.00926 -0.00069 0.00563 2.00501 A17 2.20456 -0.00407 -0.01066 -0.00303 -0.01250 2.19205 A18 2.07770 -0.00075 0.00158 0.00539 0.00818 2.08588 A19 1.95843 -0.00219 -0.00483 0.00029 -0.00410 1.95432 A20 2.12719 0.00162 0.01986 -0.00139 0.01798 2.14516 A21 2.19757 0.00058 -0.01511 0.00117 -0.01449 2.18307 A22 1.97677 -0.00488 -0.00994 0.00173 -0.00895 1.96781 A23 2.13585 0.00184 -0.01775 0.01676 -0.00365 2.13220 A24 2.17041 0.00306 0.02776 -0.02072 0.00410 2.17451 A25 2.02986 -0.00001 0.01526 0.00804 0.02248 2.05234 A26 1.70564 -0.00365 -0.02388 0.00493 -0.01951 1.68614 A27 1.86186 -0.00060 -0.00364 0.00065 -0.00268 1.85918 A28 1.95615 -0.00148 -0.00132 -0.00075 -0.00229 1.95386 A29 2.16133 -0.00090 -0.00341 -0.00702 -0.00532 2.15601 A30 2.13688 0.00249 0.01560 -0.00485 0.01585 2.15273 A31 1.98037 -0.00116 -0.01586 0.00287 -0.00787 1.97250 A32 2.15190 0.00185 -0.00055 0.01803 0.01190 2.16379 A33 2.13867 0.00251 0.01585 0.00563 0.01591 2.15458 A34 1.97819 -0.00293 -0.01021 -0.00155 -0.01736 1.96083 D1 -3.08444 -0.00010 -0.02275 -0.08271 -0.10549 3.09326 D2 0.89421 0.00207 -0.02170 -0.06144 -0.08277 0.81143 D3 -0.99840 -0.00200 -0.01958 -0.08259 -0.10229 -1.10069 D4 0.01969 -0.00045 -0.02336 -0.05676 -0.08015 -0.06046 D5 -2.28486 0.00172 -0.02230 -0.03550 -0.05744 -2.34229 D6 2.10573 -0.00235 -0.02018 -0.05664 -0.07696 2.02877 D7 -0.05904 0.00038 0.01968 0.11517 0.13494 0.07590 D8 3.02183 0.00020 0.02369 0.14820 0.17158 -3.08978 D9 3.12284 0.00068 0.02019 0.08712 0.10761 -3.05274 D10 -0.07948 0.00050 0.02420 0.12015 0.14425 0.06477 D11 -0.74159 0.00138 0.03221 -0.02844 0.00454 -0.73706 D12 2.41818 0.00020 0.01997 0.10196 0.12137 2.53955 D13 -3.04819 0.00199 0.03398 -0.00837 0.02627 -3.02191 D14 0.11159 0.00082 0.02174 0.12203 0.14311 0.25470 D15 1.17099 0.00232 0.03298 -0.02323 0.01046 1.18145 D16 -1.95242 0.00114 0.02074 0.10717 0.12729 -1.82513 D17 1.03621 -0.00330 -0.00330 -0.00808 -0.01240 1.02382 D18 -0.98643 -0.00006 0.00814 -0.00942 -0.00154 -0.98797 D19 -3.10601 -0.00327 -0.00832 -0.01485 -0.02398 -3.12999 D20 1.15454 -0.00003 0.00312 -0.01619 -0.01313 1.14141 D21 -0.98743 -0.00403 -0.01465 -0.01065 -0.02603 -1.01346 D22 -3.01007 -0.00079 -0.00321 -0.01199 -0.01518 -3.02525 D23 -3.11280 -0.00146 -0.02453 -0.09022 -0.11488 3.05551 D24 0.08476 -0.00116 -0.02780 -0.12036 -0.14834 -0.06359 D25 -0.86187 -0.00225 -0.01832 -0.09502 -0.11323 -0.97510 D26 2.33568 -0.00194 -0.02160 -0.12516 -0.14669 2.18899 D27 1.14659 -0.00027 -0.01591 -0.09428 -0.11044 1.03616 D28 -1.93903 0.00004 -0.01919 -0.12442 -0.14390 -2.08294 D29 0.96956 -0.00225 0.01726 0.00772 0.02378 0.99334 D30 -2.17445 -0.00078 0.02767 0.03567 0.06240 -2.11205 D31 -3.05279 -0.00152 0.02450 -0.00200 0.02190 -3.03088 D32 0.08639 -0.00005 0.03492 0.02594 0.06053 0.14692 D33 -1.07447 -0.00111 0.01846 0.00312 0.02120 -1.05327 D34 2.06470 0.00036 0.02888 0.03106 0.05983 2.12453 D35 -0.90521 0.00288 0.00895 -0.01436 -0.00462 -0.90984 D36 -3.04834 0.00214 0.00605 -0.01987 -0.01365 -3.06199 D37 1.13910 0.00215 0.00189 -0.03357 -0.03157 1.10753 D38 -0.16737 0.00095 -0.02991 0.04153 0.01096 -0.15640 D39 2.95563 0.00213 -0.01718 -0.09142 -0.10930 2.84633 D40 2.97676 -0.00060 -0.04039 0.01223 -0.02872 2.94804 D41 -0.18343 0.00059 -0.02766 -0.12071 -0.14898 -0.33240 D42 -0.04577 0.00129 0.06494 -0.08482 -0.02008 -0.06585 D43 -3.07754 -0.00378 -0.07995 0.02192 -0.05796 -3.13550 D44 3.09305 0.00297 0.07666 -0.05287 0.02372 3.11677 D45 0.06129 -0.00211 -0.06823 0.05386 -0.01416 0.04712 D46 0.14891 -0.00537 -0.12030 -0.24108 -0.36121 -0.21230 D47 3.09657 0.00383 0.03031 -0.09411 -0.06407 3.03250 D48 -2.97245 -0.00659 -0.13409 -0.09626 -0.23008 3.08066 D49 -0.02479 0.00260 0.01652 0.05071 0.06707 0.04227 D50 -0.11414 0.00124 0.00318 0.03375 0.03682 -0.07732 D51 1.83302 -0.00168 -0.01255 0.03666 0.02376 1.85678 Item Value Threshold Converged? Maximum Force 0.034099 0.000450 NO RMS Force 0.005273 0.000300 NO Maximum Displacement 0.330164 0.001800 NO RMS Displacement 0.067574 0.001200 NO Predicted change in Energy=-6.627054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796979 -0.612392 -0.246021 2 6 0 0.687566 -0.503246 -0.131448 3 6 0 -0.642602 1.776577 0.007899 4 6 0 -1.489540 0.537936 -0.124183 5 1 0 -1.238622 -1.587427 -0.429329 6 1 0 -2.566337 0.628157 -0.136476 7 1 0 -1.201440 2.735108 0.022736 8 1 0 1.212351 -1.472783 -0.188656 9 6 0 0.285713 1.560695 1.199286 10 6 0 1.109571 0.341279 1.045432 11 8 0 0.210957 1.912532 -1.164117 12 16 0 1.150114 0.586489 -1.602506 13 8 0 0.625141 -0.087569 -2.805584 14 6 0 0.300893 2.376316 2.274018 15 1 0 -0.295898 3.273714 2.350666 16 1 0 0.959131 2.233166 3.119075 17 6 0 2.237040 0.071722 1.766246 18 1 0 2.801134 -0.846353 1.684275 19 1 0 2.611694 0.715636 2.548957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492955 0.000000 3 C 2.407381 2.643172 0.000000 4 C 1.348236 2.413277 1.506314 0.000000 5 H 1.085975 2.230333 3.444261 2.161768 0.000000 6 H 2.163699 3.444994 2.245099 1.080640 2.599501 7 H 3.382540 3.752206 1.109640 2.220845 4.346269 8 H 2.186543 1.103936 3.746709 3.368585 2.465428 9 C 2.825498 2.488411 1.525705 2.439083 3.858322 10 C 2.492444 1.508760 2.491318 2.856931 3.377697 11 O 2.869508 2.670120 1.456251 2.421295 3.858873 12 S 2.658672 1.888249 2.687666 3.025818 3.436323 13 O 2.974765 2.706970 3.605260 3.471750 3.371909 14 C 4.060578 3.771956 2.526888 3.512358 5.038794 15 H 4.700606 4.625313 2.801817 3.877389 5.678714 16 H 4.743943 4.257651 3.528943 4.403239 5.658464 17 C 3.704390 2.516485 3.780298 4.204578 4.433233 18 H 4.089889 2.807443 4.642124 4.857639 4.619105 19 H 4.603760 3.517458 4.262981 4.898711 5.385092 6 7 8 9 10 6 H 0.000000 7 H 2.515459 0.000000 8 H 4.323790 4.855659 0.000000 9 C 3.284520 2.230502 3.462229 0.000000 10 C 3.871887 3.480962 2.196442 1.479658 0.000000 11 O 3.227852 2.019930 3.662604 2.390617 2.856299 12 S 3.995371 3.576001 2.498688 3.089710 2.659577 13 O 4.221603 4.393552 3.018599 4.344073 3.904985 14 C 4.133708 2.730203 4.659515 1.349265 2.510927 15 H 4.282492 2.555262 5.590368 2.144384 3.504020 16 H 5.059999 3.808849 4.973858 2.142732 2.811025 17 C 5.196383 4.685787 2.693905 2.519159 1.365071 18 H 5.856539 5.622115 2.534662 3.515172 2.163325 19 H 5.833627 5.000005 3.773839 2.818852 2.158032 11 12 13 14 15 11 O 0.000000 12 S 1.683030 0.000000 13 O 2.620375 1.475584 0.000000 14 C 3.470440 4.353400 5.654929 0.000000 15 H 3.803080 4.993967 6.223621 1.080444 0.000000 16 H 4.359851 5.004133 6.371730 1.080690 1.802302 17 C 4.010064 3.576994 4.850281 3.052482 4.124327 18 H 4.736432 3.947382 5.046734 4.121237 5.197176 19 H 4.580722 4.403128 5.767377 2.858889 3.877780 16 17 18 19 16 H 0.000000 17 C 2.852199 0.000000 18 H 3.864591 1.080640 0.000000 19 H 2.314929 1.080568 1.795375 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 0.571595 -0.303840 1.687857 2 6 0 0.344838 0.882396 0.810168 3 6 0 -0.427328 -1.441939 -0.183604 4 6 0 0.134354 -1.487639 1.213324 5 1 0 1.076214 -0.163615 2.639193 6 1 0 0.178567 -2.430936 1.738698 7 1 0 -0.710533 -2.424551 -0.614384 8 1 0 0.673582 1.837232 1.256139 9 6 0 -1.541296 -0.399420 -0.185642 10 6 0 -1.059456 0.926612 0.260294 11 8 0 0.592633 -0.961352 -1.105225 12 16 0 1.371098 0.481091 -0.723204 13 8 0 2.752560 0.255390 -0.256333 14 6 0 -2.816706 -0.690066 -0.516354 15 1 0 -3.137173 -1.662822 -0.860457 16 1 0 -3.609967 0.043789 -0.525441 17 6 0 -1.721822 2.101965 0.052362 18 1 0 -1.387974 3.058165 0.429205 19 1 0 -2.686895 2.164558 -0.429656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6662357 0.9782624 0.8565545 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 350.6530222184 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 -0.026751 0.001484 0.008514 Ang= -3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308411625535E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003182727 0.002876477 0.005342285 2 6 -0.000559267 0.000702561 0.000371662 3 6 0.000339605 0.001379342 0.000180606 4 6 0.002625783 -0.004590400 -0.004207971 5 1 0.000689579 0.000889293 0.000700616 6 1 0.000743252 0.000350671 -0.001703346 7 1 0.000580443 -0.001019764 -0.000336192 8 1 -0.000447183 -0.000075705 -0.000015823 9 6 0.000988916 0.011836909 0.018931848 10 6 0.033729504 -0.005067180 0.009688390 11 8 -0.005108004 0.001688786 0.004988590 12 16 -0.003009912 -0.009813632 -0.013475928 13 8 0.005521970 0.007277768 0.014234255 14 6 0.003271710 -0.008640931 -0.018363916 15 1 -0.001322098 -0.001444319 -0.000055760 16 1 -0.001334014 -0.001537957 0.000376013 17 6 -0.031605595 0.002266297 -0.011601894 18 1 -0.000298004 0.002568677 -0.003608092 19 1 -0.001623959 0.000353109 -0.001445344 ------------------------------------------------------------------- Cartesian Forces: Max 0.033729504 RMS 0.008460615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037510973 RMS 0.004693973 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -9.88D-04 DEPred=-6.63D-03 R= 1.49D-01 Trust test= 1.49D-01 RLast= 7.41D-01 DXMaxT set to 1.50D+00 ITU= 0 -1 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00285 0.00299 0.00420 0.00440 Eigenvalues --- 0.00602 0.00926 0.01679 0.01963 0.03138 Eigenvalues --- 0.04487 0.04686 0.04906 0.07046 0.07272 Eigenvalues --- 0.07744 0.09037 0.10496 0.12419 0.12980 Eigenvalues --- 0.14510 0.14934 0.15425 0.15963 0.15994 Eigenvalues --- 0.16031 0.16507 0.16841 0.18860 0.20656 Eigenvalues --- 0.21825 0.24961 0.27422 0.28078 0.28141 Eigenvalues --- 0.29450 0.30396 0.30821 0.31452 0.31542 Eigenvalues --- 0.31596 0.32868 0.34960 0.37222 0.37233 Eigenvalues --- 0.37298 0.46625 0.58000 0.65099 0.67210 Eigenvalues --- 0.75116 RFO step: Lambda=-2.08341341D-03 EMin= 4.21990558D-04 Quartic linear search produced a step of -0.45419. Iteration 1 RMS(Cart)= 0.04959244 RMS(Int)= 0.00183762 Iteration 2 RMS(Cart)= 0.00236791 RMS(Int)= 0.00072222 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00072220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82128 -0.00031 0.00230 -0.00300 -0.00072 2.82055 R2 2.54780 -0.00472 0.02262 -0.02343 -0.00105 2.54675 R3 2.05220 -0.00120 -0.00044 -0.00129 -0.00173 2.05046 R4 2.08614 -0.00015 -0.00024 -0.00086 -0.00110 2.08503 R5 2.85114 -0.00361 -0.00553 -0.00008 -0.00508 2.84606 R6 3.56827 -0.00192 0.01583 0.00688 0.02266 3.59093 R7 2.84652 0.00030 0.00621 -0.00302 0.00301 2.84953 R8 2.09692 -0.00118 0.00241 -0.00364 -0.00123 2.09569 R9 2.88316 -0.00026 0.00240 0.00705 0.00919 2.89236 R10 2.75192 -0.00476 -0.00177 -0.00876 -0.01054 2.74137 R11 2.04211 -0.00069 -0.00206 0.00067 -0.00139 2.04073 R12 2.79615 -0.00007 0.00064 0.00833 0.00935 2.80550 R13 2.54974 -0.02139 -0.01589 -0.01202 -0.02791 2.52183 R14 2.57961 -0.03751 -0.04282 0.00438 -0.03844 2.54117 R15 3.18047 0.00290 0.00584 0.00758 0.01328 3.19374 R16 2.78845 -0.01689 -0.01100 -0.02336 -0.03436 2.75409 R17 2.04174 -0.00047 -0.00268 0.00316 0.00048 2.04223 R18 2.04221 -0.00031 -0.00392 0.00452 0.00060 2.04280 R19 2.04211 -0.00206 0.00481 -0.00582 -0.00101 2.04111 R20 2.04198 -0.00140 0.00408 -0.00395 0.00013 2.04210 A1 2.02804 0.00053 -0.00113 0.00288 0.00172 2.02975 A2 2.07485 -0.00055 -0.00201 -0.00025 -0.00232 2.07253 A3 2.18022 0.00000 0.00286 -0.00280 -0.00002 2.18021 A4 1.98724 -0.00015 0.00540 -0.00439 0.00094 1.98818 A5 1.95942 -0.00022 -0.00392 -0.00143 -0.00489 1.95452 A6 1.79875 0.00071 0.00220 0.00500 0.00697 1.80572 A7 1.98129 0.00006 0.00625 0.00171 0.00766 1.98895 A8 1.92840 0.00016 -0.00470 0.00118 -0.00353 1.92487 A9 1.78865 -0.00051 -0.00739 -0.00126 -0.00836 1.78029 A10 2.01344 0.00020 -0.00450 -0.00119 -0.00580 2.00764 A11 1.86944 0.00038 0.01520 0.00708 0.02207 1.89151 A12 1.91321 -0.00062 -0.00487 -0.00579 -0.01029 1.90291 A13 2.00228 0.00052 -0.00758 0.00166 -0.00579 1.99648 A14 1.79805 -0.00036 0.00644 0.00024 0.00658 1.80463 A15 1.85984 -0.00026 -0.00585 -0.00323 -0.00920 1.85065 A16 2.00501 0.00068 -0.00256 0.00659 0.00395 2.00896 A17 2.19205 -0.00010 0.00568 -0.00519 0.00061 2.19267 A18 2.08588 -0.00056 -0.00371 -0.00138 -0.00498 2.08090 A19 1.95432 -0.00138 0.00186 -0.00406 -0.00164 1.95268 A20 2.14516 -0.00030 -0.00816 0.00099 -0.00760 2.13756 A21 2.18307 0.00167 0.00658 0.00372 0.00987 2.19294 A22 1.96781 0.00125 0.00407 -0.00207 0.00109 1.96890 A23 2.13220 -0.00047 0.00166 0.00986 0.00835 2.14055 A24 2.17451 -0.00055 -0.00186 0.00418 -0.00084 2.17367 A25 2.05234 0.00070 -0.01021 0.00217 -0.00799 2.04435 A26 1.68614 -0.00137 0.00886 -0.00555 0.00324 1.68937 A27 1.85918 -0.00084 0.00122 -0.00383 -0.00258 1.85660 A28 1.95386 -0.00004 0.00104 -0.00192 -0.00095 1.95290 A29 2.15601 -0.00066 0.00242 -0.00200 -0.00036 2.15565 A30 2.15273 -0.00017 -0.00720 0.01083 0.00286 2.15558 A31 1.97250 0.00099 0.00358 -0.00339 -0.00058 1.97191 A32 2.16379 -0.00126 -0.00540 0.00052 -0.00179 2.16200 A33 2.15458 -0.00098 -0.00723 0.00107 -0.00306 2.15152 A34 1.96083 0.00246 0.00788 -0.00232 0.00866 1.96949 D1 3.09326 0.00060 0.04791 0.01897 0.06690 -3.12303 D2 0.81143 0.00087 0.03759 0.02190 0.05966 0.87109 D3 -1.10069 0.00117 0.04646 0.02133 0.06760 -1.03309 D4 -0.06046 -0.00039 0.03640 0.00462 0.04106 -0.01940 D5 -2.34229 -0.00012 0.02609 0.00755 0.03383 -2.30846 D6 2.02877 0.00019 0.03495 0.00698 0.04177 2.07053 D7 0.07590 -0.00200 -0.06129 -0.03092 -0.09220 -0.01630 D8 -3.08978 -0.00127 -0.07793 -0.02998 -0.10770 3.08571 D9 -3.05274 -0.00094 -0.04887 -0.01562 -0.06456 -3.11730 D10 0.06477 -0.00021 -0.06552 -0.01467 -0.08006 -0.01529 D11 -0.73706 0.00071 -0.00206 0.00044 -0.00169 -0.73875 D12 2.53955 -0.00101 -0.05513 -0.09267 -0.14790 2.39165 D13 -3.02191 0.00108 -0.01193 0.00645 -0.00551 -3.02742 D14 0.25470 -0.00064 -0.06500 -0.08666 -0.15172 0.10297 D15 1.18145 0.00117 -0.00475 0.00497 0.00016 1.18161 D16 -1.82513 -0.00055 -0.05781 -0.08814 -0.14605 -1.97118 D17 1.02382 -0.00086 0.00563 -0.00338 0.00225 1.02606 D18 -0.98797 -0.00006 0.00070 0.00184 0.00273 -0.98524 D19 -3.12999 -0.00054 0.01089 -0.00504 0.00564 -3.12434 D20 1.14141 0.00026 0.00596 0.00017 0.00613 1.14754 D21 -1.01346 -0.00068 0.01182 -0.00318 0.00817 -1.00529 D22 -3.02525 0.00011 0.00689 0.00204 0.00866 -3.01659 D23 3.05551 0.00055 0.05218 0.01635 0.06871 3.12422 D24 -0.06359 -0.00015 0.06738 0.01554 0.08307 0.01949 D25 -0.97510 0.00173 0.05143 0.02376 0.07538 -0.89972 D26 2.18899 0.00104 0.06662 0.02295 0.08974 2.27873 D27 1.03616 0.00132 0.05016 0.02083 0.07106 1.10722 D28 -2.08294 0.00063 0.06536 0.02002 0.08542 -1.99752 D29 0.99334 -0.00102 -0.01080 -0.00925 -0.01985 0.97349 D30 -2.11205 -0.00072 -0.02834 -0.02798 -0.05615 -2.16820 D31 -3.03088 -0.00003 -0.00995 -0.00355 -0.01337 -3.04425 D32 0.14692 0.00027 -0.02749 -0.02228 -0.04967 0.09725 D33 -1.05327 -0.00036 -0.00963 -0.00442 -0.01410 -1.06737 D34 2.12453 -0.00006 -0.02717 -0.02315 -0.05040 2.07413 D35 -0.90984 0.00012 0.00210 0.00493 0.00714 -0.90270 D36 -3.06199 0.00042 0.00620 0.00915 0.01542 -3.04656 D37 1.10753 0.00012 0.01434 0.00860 0.02295 1.13048 D38 -0.15640 -0.00037 -0.00498 -0.00152 -0.00629 -0.16269 D39 2.84633 0.00141 0.04964 0.09474 0.14401 2.99034 D40 2.94804 -0.00073 0.01304 0.01762 0.03095 2.97900 D41 -0.33240 0.00105 0.06766 0.11388 0.18125 -0.15115 D42 -0.06585 0.00123 0.00912 0.02351 0.03272 -0.03314 D43 -3.13550 -0.00186 0.02633 -0.07615 -0.04972 3.09796 D44 3.11677 0.00165 -0.01077 0.00245 -0.00842 3.10835 D45 0.04712 -0.00144 0.00643 -0.09720 -0.09086 -0.04374 D46 -0.21230 0.00389 0.16406 0.03872 0.20298 -0.00932 D47 3.03250 0.00091 0.02910 0.04835 0.07760 3.11010 D48 3.08066 0.00182 0.10450 -0.06527 0.03908 3.11974 D49 0.04227 -0.00116 -0.03046 -0.05563 -0.08630 -0.04402 D50 -0.07732 0.00036 -0.01673 -0.00468 -0.02135 -0.09867 D51 1.85678 -0.00124 -0.01079 -0.01211 -0.02295 1.83383 Item Value Threshold Converged? Maximum Force 0.037511 0.000450 NO RMS Force 0.004694 0.000300 NO Maximum Displacement 0.160813 0.001800 NO RMS Displacement 0.049425 0.001200 NO Predicted change in Energy=-2.920570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775287 -0.625960 -0.209721 2 6 0 0.709854 -0.493224 -0.142578 3 6 0 -0.654714 1.771306 0.020520 4 6 0 -1.480935 0.520038 -0.139065 5 1 0 -1.205400 -1.612780 -0.345875 6 1 0 -2.554410 0.603958 -0.221574 7 1 0 -1.235603 2.715113 0.061168 8 1 0 1.248728 -1.452710 -0.222495 9 6 0 0.305409 1.568982 1.195201 10 6 0 1.147803 0.359251 1.019204 11 8 0 0.179436 1.940334 -1.154246 12 16 0 1.122038 0.619530 -1.626757 13 8 0 0.575426 -0.045133 -2.802960 14 6 0 0.350149 2.403164 2.235883 15 1 0 -0.259647 3.291890 2.314793 16 1 0 0.993367 2.255242 3.092015 17 6 0 2.186441 0.031995 1.808151 18 1 0 2.780284 -0.861339 1.681910 19 1 0 2.526950 0.649900 2.626698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492572 0.000000 3 C 2.411314 2.648914 0.000000 4 C 1.347681 2.413767 1.507906 0.000000 5 H 1.085057 2.227764 3.448121 2.160464 0.000000 6 H 2.162895 3.444629 2.242801 1.079906 2.597924 7 H 3.383496 3.757625 1.108989 2.217800 4.347098 8 H 2.186393 1.103351 3.751856 3.368940 2.462435 9 C 2.821255 2.491169 1.530570 2.464056 3.844616 10 C 2.485794 1.506071 2.498066 2.877100 3.360046 11 O 2.896462 2.688312 1.450673 2.409288 3.898186 12 S 2.675646 1.900238 2.682714 2.999766 3.469990 13 O 2.981053 2.701202 3.575575 3.412386 3.415571 14 C 4.052552 3.765040 2.513330 3.541103 5.021257 15 H 4.689200 4.615809 2.780637 3.898220 5.659451 16 H 4.725561 4.254061 3.519154 4.424136 5.622745 17 C 3.643699 2.502300 3.780606 4.180847 4.341624 18 H 4.034322 2.784051 4.635757 4.835508 4.534562 19 H 4.536283 3.503921 4.262945 4.871289 5.280753 6 7 8 9 10 6 H 0.000000 7 H 2.505229 0.000000 8 H 4.323626 4.860361 0.000000 9 C 3.334229 2.230329 3.468477 0.000000 10 C 3.912261 3.485476 2.198910 1.484605 0.000000 11 O 3.182718 2.019864 3.677539 2.381948 2.856824 12 S 3.935867 3.577573 2.506428 3.087359 2.658856 13 O 4.108619 4.370585 3.015528 4.320135 3.885882 14 C 4.208646 2.709485 4.660346 1.334496 2.508813 15 H 4.350181 2.522694 5.587866 2.131006 3.501405 16 H 5.127703 3.790228 4.979969 2.131230 2.813393 17 C 5.188698 4.686305 2.684619 2.505258 1.344731 18 H 5.850581 5.616508 2.514387 3.502620 2.143364 19 H 5.825374 5.000386 3.764668 2.798060 2.137887 11 12 13 14 15 11 O 0.000000 12 S 1.690056 0.000000 13 O 2.610966 1.457400 0.000000 14 C 3.425832 4.324020 5.606679 0.000000 15 H 3.748830 4.958465 6.166398 1.080699 0.000000 16 H 4.335018 4.995890 6.341698 1.081006 1.802431 17 C 4.055320 3.643726 4.885045 3.029416 4.106938 18 H 4.759996 3.986229 5.063758 4.107240 5.185656 19 H 4.633744 4.479574 5.811429 2.822257 3.852599 16 17 18 19 16 H 0.000000 17 C 2.831000 0.000000 18 H 3.859345 1.080107 0.000000 19 H 2.268374 1.080635 1.800179 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 0.544907 -0.157465 1.714239 2 6 0 0.323550 0.954921 0.743997 3 6 0 -0.395552 -1.455132 -0.087437 4 6 0 0.193501 -1.390534 1.299151 5 1 0 1.001659 0.068709 2.672138 6 1 0 0.332429 -2.305215 1.856158 7 1 0 -0.668286 -2.472518 -0.434421 8 1 0 0.641647 1.943480 1.116756 9 6 0 -1.529614 -0.431251 -0.178083 10 6 0 -1.069914 0.936060 0.172899 11 8 0 0.605851 -1.029906 -1.047034 12 16 0 1.372724 0.447965 -0.757047 13 8 0 2.732785 0.267227 -0.265535 14 6 0 -2.771153 -0.766851 -0.534222 15 1 0 -3.061645 -1.770085 -0.811795 16 1 0 -3.593049 -0.065391 -0.566061 17 6 0 -1.806062 2.050870 0.019322 18 1 0 -1.467894 3.038523 0.296478 19 1 0 -2.795515 2.052787 -0.415134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6676029 0.9784800 0.8612757 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 351.0213833089 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.028687 0.000952 -0.010596 Ang= 3.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336875762055E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9990 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 -0.001990120 0.003747673 0.001074910 2 6 0.000931167 0.004517000 -0.003103597 3 6 0.000347416 0.000008332 -0.000353422 4 6 0.003653717 -0.003433781 -0.000365864 5 1 0.000477943 0.000621272 -0.000304395 6 1 0.000207626 -0.000041593 0.000560526 7 1 0.000426484 -0.000580257 -0.000331301 8 1 -0.000385589 0.000203309 0.000193174 9 6 0.001299884 0.002211431 -0.000379118 10 6 0.005240249 -0.005824247 0.008572866 11 8 -0.001698935 0.000073262 0.001494584 12 16 -0.000333046 -0.003851361 0.001219203 13 8 0.000632724 0.000565406 0.001093124 14 6 -0.000688056 -0.001909881 -0.001371828 15 1 -0.000594905 -0.000155136 0.000108540 16 1 0.000837850 0.000420853 -0.000222831 17 6 -0.006576042 0.003538308 -0.007855449 18 1 -0.000915699 0.000360814 -0.000286381 19 1 -0.000872667 -0.000471406 0.000257260 ------------------------------------------------------------------- Cartesian Forces: Max 0.008572866 RMS 0.002545965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011920478 RMS 0.001427461 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.85D-03 DEPred=-2.92D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 2.5227D+00 1.6193D+00 Trust test= 9.75D-01 RLast= 5.40D-01 DXMaxT set to 1.62D+00 ITU= 1 0 -1 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00277 0.00306 0.00439 0.00448 Eigenvalues --- 0.00647 0.01202 0.01634 0.01993 0.03161 Eigenvalues --- 0.04178 0.04671 0.04863 0.06969 0.07177 Eigenvalues --- 0.07818 0.09080 0.10574 0.12451 0.12926 Eigenvalues --- 0.14353 0.14987 0.15670 0.15953 0.15988 Eigenvalues --- 0.16050 0.16513 0.16920 0.18684 0.20821 Eigenvalues --- 0.22605 0.25304 0.27418 0.27846 0.28071 Eigenvalues --- 0.29418 0.30277 0.30885 0.31435 0.31545 Eigenvalues --- 0.31589 0.33093 0.35432 0.37216 0.37228 Eigenvalues --- 0.37320 0.44303 0.50301 0.58774 0.64880 Eigenvalues --- 0.75058 RFO step: Lambda=-2.04067345D-03 EMin= 1.39974863D-03 Quartic linear search produced a step of -0.01920. Iteration 1 RMS(Cart)= 0.03768662 RMS(Int)= 0.00750081 Iteration 2 RMS(Cart)= 0.00800344 RMS(Int)= 0.00098101 Iteration 3 RMS(Cart)= 0.00019419 RMS(Int)= 0.00096293 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00096293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82055 -0.00112 0.00001 -0.00038 -0.00038 2.82017 R2 2.54675 -0.00482 0.00002 -0.01756 -0.01745 2.52929 R3 2.05046 -0.00072 0.00003 -0.00412 -0.00408 2.04638 R4 2.08503 -0.00038 0.00002 0.00017 0.00019 2.08522 R5 2.84606 -0.00186 0.00010 -0.00413 -0.00397 2.84209 R6 3.59093 -0.00371 -0.00044 -0.00535 -0.00590 3.58503 R7 2.84953 -0.00123 -0.00006 0.00186 0.00188 2.85141 R8 2.09569 -0.00073 0.00002 -0.00289 -0.00287 2.09281 R9 2.89236 -0.00125 -0.00018 0.00089 0.00071 2.89307 R10 2.74137 -0.00172 0.00020 -0.01259 -0.01237 2.72901 R11 2.04073 -0.00025 0.00003 -0.00263 -0.00261 2.03812 R12 2.80550 -0.00094 -0.00018 0.00979 0.00971 2.81520 R13 2.52183 -0.00220 0.00054 -0.02653 -0.02599 2.49584 R14 2.54117 -0.01192 0.00074 -0.06516 -0.06442 2.47676 R15 3.19374 0.00069 -0.00025 0.00547 0.00506 3.19880 R16 2.75409 -0.00138 0.00066 -0.02563 -0.02497 2.72911 R17 2.04223 0.00022 -0.00001 0.00074 0.00073 2.04295 R18 2.04280 0.00026 -0.00001 0.00126 0.00125 2.04405 R19 2.04111 -0.00077 0.00002 0.00029 0.00030 2.04141 R20 2.04210 -0.00035 0.00000 0.00306 0.00306 2.04516 A1 2.02975 0.00046 -0.00003 -0.00149 -0.00155 2.02820 A2 2.07253 -0.00043 0.00004 -0.00575 -0.00650 2.06603 A3 2.18021 -0.00004 0.00000 0.00506 0.00419 2.18440 A4 1.98818 0.00013 -0.00002 -0.00609 -0.00636 1.98183 A5 1.95452 -0.00066 0.00009 -0.01345 -0.01346 1.94106 A6 1.80572 0.00037 -0.00013 0.01389 0.01392 1.81964 A7 1.98895 -0.00021 -0.00015 -0.00568 -0.00606 1.98289 A8 1.92487 -0.00055 0.00007 0.00315 0.00321 1.92808 A9 1.78029 0.00107 0.00016 0.01310 0.01337 1.79367 A10 2.00764 0.00033 0.00011 -0.00230 -0.00239 2.00525 A11 1.89151 -0.00042 -0.00042 -0.00044 -0.00065 1.89086 A12 1.90291 -0.00020 0.00020 -0.00540 -0.00514 1.89777 A13 1.99648 0.00005 0.00011 0.01088 0.01094 2.00743 A14 1.80463 -0.00010 -0.00013 -0.00892 -0.00916 1.79547 A15 1.85065 0.00037 0.00018 0.00570 0.00586 1.85651 A16 2.00896 0.00047 -0.00008 0.00315 0.00280 2.01176 A17 2.19267 -0.00021 -0.00001 0.00500 0.00375 2.19642 A18 2.08090 -0.00025 0.00010 -0.00548 -0.00659 2.07430 A19 1.95268 -0.00041 0.00003 -0.00602 -0.00625 1.94644 A20 2.13756 0.00004 0.00015 0.00185 0.00114 2.13870 A21 2.19294 0.00037 -0.00019 0.00418 0.00313 2.19607 A22 1.96890 -0.00003 -0.00002 0.00010 -0.00005 1.96885 A23 2.14055 -0.00058 -0.00016 -0.00125 -0.00223 2.13832 A24 2.17367 0.00062 0.00002 0.00180 0.00099 2.17466 A25 2.04435 -0.00018 0.00015 0.00862 0.00887 2.05321 A26 1.68937 -0.00058 -0.00006 -0.00991 -0.01018 1.67919 A27 1.85660 0.00002 0.00005 -0.00091 -0.00080 1.85581 A28 1.95290 -0.00002 0.00002 0.00511 0.00520 1.95810 A29 2.15565 -0.00022 0.00001 0.00100 -0.00358 2.15206 A30 2.15558 0.00008 -0.00005 -0.00194 -0.00659 2.14899 A31 1.97191 0.00015 0.00001 0.00245 -0.00220 1.96971 A32 2.16200 -0.00069 0.00003 -0.00525 -0.00806 2.15394 A33 2.15152 0.00009 0.00006 0.00656 0.00377 2.15529 A34 1.96949 0.00062 -0.00017 0.00119 -0.00185 1.96764 D1 -3.12303 -0.00018 -0.00128 0.00274 0.00145 -3.12158 D2 0.87109 0.00062 -0.00115 0.02917 0.02799 0.89908 D3 -1.03309 -0.00053 -0.00130 0.01233 0.01098 -1.02211 D4 -0.01940 -0.00030 -0.00079 -0.05704 -0.05760 -0.07700 D5 -2.30846 0.00050 -0.00065 -0.03061 -0.03106 -2.33952 D6 2.07053 -0.00066 -0.00080 -0.04745 -0.04807 2.02247 D7 -0.01630 -0.00002 0.00177 -0.01749 -0.01575 -0.03206 D8 3.08571 -0.00002 0.00207 0.06263 0.06488 -3.13259 D9 -3.11730 0.00012 0.00124 0.04671 0.04808 -3.06922 D10 -0.01529 0.00012 0.00154 0.12683 0.12872 0.11343 D11 -0.73875 -0.00057 0.00003 -0.02921 -0.02912 -0.76787 D12 2.39165 -0.00008 0.00284 0.03283 0.03564 2.42729 D13 -3.02742 0.00006 0.00011 -0.00255 -0.00241 -3.02983 D14 0.10297 0.00055 0.00291 0.05948 0.06236 0.16533 D15 1.18161 0.00015 0.00000 -0.01173 -0.01163 1.16997 D16 -1.97118 0.00064 0.00280 0.05030 0.05313 -1.91805 D17 1.02606 -0.00045 -0.00004 -0.01127 -0.01115 1.01491 D18 -0.98524 -0.00022 -0.00005 -0.01274 -0.01268 -0.99792 D19 -3.12434 -0.00036 -0.00011 -0.00870 -0.00874 -3.13308 D20 1.14754 -0.00013 -0.00012 -0.01018 -0.01027 1.13727 D21 -1.00529 -0.00026 -0.00016 -0.00646 -0.00666 -1.01195 D22 -3.01659 -0.00003 -0.00017 -0.00794 -0.00819 -3.02478 D23 3.12422 -0.00030 -0.00132 -0.00828 -0.00969 3.11453 D24 0.01949 -0.00030 -0.00160 -0.08313 -0.08454 -0.06506 D25 -0.89972 -0.00034 -0.00145 0.00438 0.00282 -0.89691 D26 2.27873 -0.00034 -0.00172 -0.07047 -0.07204 2.20669 D27 1.10722 -0.00024 -0.00136 0.00804 0.00668 1.11390 D28 -1.99752 -0.00024 -0.00164 -0.06682 -0.06817 -2.06569 D29 0.97349 -0.00046 0.00038 -0.01165 -0.01107 0.96242 D30 -2.16820 -0.00006 0.00108 0.05196 0.05307 -2.11513 D31 -3.04425 -0.00033 0.00026 -0.00636 -0.00597 -3.05022 D32 0.09725 0.00006 0.00095 0.05726 0.05817 0.15542 D33 -1.06737 -0.00021 0.00027 -0.00811 -0.00781 -1.07518 D34 2.07413 0.00019 0.00097 0.05551 0.05633 2.13046 D35 -0.90270 0.00029 -0.00014 -0.00675 -0.00706 -0.90976 D36 -3.04656 0.00006 -0.00030 0.00371 0.00336 -3.04320 D37 1.13048 -0.00011 -0.00044 -0.00692 -0.00727 1.12321 D38 -0.16269 0.00070 0.00012 0.02223 0.02236 -0.14034 D39 2.99034 0.00020 -0.00277 -0.04116 -0.04396 2.94638 D40 2.97900 0.00028 -0.00059 -0.04381 -0.04434 2.93466 D41 -0.15115 -0.00021 -0.00348 -0.10720 -0.11066 -0.26181 D42 -0.03314 0.00025 -0.00063 0.01851 0.01811 -0.01502 D43 3.09796 0.00056 0.00095 0.20889 0.20944 -2.97578 D44 3.10835 0.00070 0.00016 0.09115 0.09172 -3.08312 D45 -0.04374 0.00102 0.00174 0.28153 0.28305 0.23931 D46 -0.00932 -0.00045 -0.00390 -0.04868 -0.05242 -0.06175 D47 3.11010 0.00052 -0.00149 0.10083 0.09921 -3.07388 D48 3.11974 0.00010 -0.00075 0.02073 0.02010 3.13984 D49 -0.04402 0.00106 0.00166 0.17023 0.17174 0.12771 D50 -0.09867 0.00023 0.00041 0.01221 0.01262 -0.08605 D51 1.83383 -0.00002 0.00044 0.00792 0.00832 1.84215 Item Value Threshold Converged? Maximum Force 0.011920 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.163008 0.001800 NO RMS Displacement 0.042549 0.001200 NO Predicted change in Energy=-1.305085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775338 -0.617154 -0.193779 2 6 0 0.710496 -0.488499 -0.139799 3 6 0 -0.640584 1.776445 0.017628 4 6 0 -1.470031 0.525473 -0.136884 5 1 0 -1.201057 -1.597809 -0.366242 6 1 0 -2.544854 0.612766 -0.155727 7 1 0 -1.219656 2.720262 0.036992 8 1 0 1.239502 -1.454332 -0.209961 9 6 0 0.314409 1.578482 1.197709 10 6 0 1.141891 0.350936 1.031171 11 8 0 0.188000 1.931348 -1.154959 12 16 0 1.138463 0.611797 -1.624803 13 8 0 0.607702 -0.055114 -2.790648 14 6 0 0.317670 2.376030 2.250452 15 1 0 -0.338773 3.229100 2.350929 16 1 0 1.079627 2.339597 3.017325 17 6 0 2.179250 0.046514 1.772114 18 1 0 2.765270 -0.850614 1.635280 19 1 0 2.467901 0.604328 2.653474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492371 0.000000 3 C 2.406693 2.642002 0.000000 4 C 1.338444 2.404755 1.508903 0.000000 5 H 1.082896 2.221685 3.441959 2.152506 0.000000 6 H 2.155305 3.436618 2.238403 1.078527 2.595525 7 H 3.374762 3.748718 1.107470 2.215856 4.336898 8 H 2.181905 1.103451 3.744922 3.356566 2.449763 9 C 2.818618 2.493636 1.530944 2.464588 3.851156 10 C 2.472543 1.503969 2.497311 2.866522 3.352577 11 O 2.889074 2.675670 1.444128 2.400422 3.873823 12 S 2.687151 1.897115 2.686819 3.004263 3.455385 13 O 2.995399 2.688009 3.577603 3.420017 3.395476 14 C 4.015979 3.751418 2.502650 3.509959 4.994499 15 H 4.632473 4.596219 2.765065 3.844289 5.605855 16 H 4.742833 4.254623 3.503491 4.443066 5.670380 17 C 3.610371 2.469592 3.744642 4.146194 4.324678 18 H 3.991975 2.739366 4.595441 4.792906 4.505123 19 H 4.485250 3.476365 4.240780 4.826968 5.237303 6 7 8 9 10 6 H 0.000000 7 H 2.496965 0.000000 8 H 4.312446 4.851358 0.000000 9 C 3.307534 2.237025 3.469192 0.000000 10 C 3.881928 3.489842 2.192927 1.489741 0.000000 11 O 3.194623 2.006147 3.668992 2.382339 2.861253 12 S 3.965477 3.573221 2.506167 3.095177 2.668756 13 O 4.162629 4.363197 3.002820 4.319913 3.880275 14 C 4.134349 2.716850 4.644898 1.320743 2.503396 15 H 4.242089 2.527682 5.566296 2.116862 3.495419 16 H 5.117330 3.783384 4.983456 2.115622 2.811309 17 C 5.133651 4.659629 2.657872 2.480826 1.310643 18 H 5.791943 5.584381 2.469282 3.478317 2.108087 19 H 5.746250 4.992117 3.734475 2.775924 2.110540 11 12 13 14 15 11 O 0.000000 12 S 1.692734 0.000000 13 O 2.607232 1.444185 0.000000 14 C 3.436769 4.336338 5.604219 0.000000 15 H 3.775301 4.983869 6.173952 1.081084 0.000000 16 H 4.285980 4.953596 6.299992 1.081665 1.801988 17 C 4.010665 3.597475 4.826892 3.020088 4.099308 18 H 4.708191 3.925976 4.987661 4.096390 5.176032 19 H 4.632827 4.480080 5.790826 2.815110 3.854657 16 17 18 19 16 H 0.000000 17 C 2.831599 0.000000 18 H 3.863792 1.080269 0.000000 19 H 2.251855 1.082253 1.800556 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 0.512489 -0.197672 1.714970 2 6 0 0.333938 0.931643 0.755837 3 6 0 -0.421447 -1.443730 -0.120043 4 6 0 0.153611 -1.409564 1.274563 5 1 0 0.998785 0.003019 2.661492 6 1 0 0.208934 -2.327985 1.837291 7 1 0 -0.691286 -2.452681 -0.488410 8 1 0 0.661737 1.906210 1.156300 9 6 0 -1.540701 -0.402667 -0.205184 10 6 0 -1.059704 0.950555 0.190748 11 8 0 0.597792 -1.022738 -1.052472 12 16 0 1.387851 0.442127 -0.743725 13 8 0 2.730274 0.244218 -0.249355 14 6 0 -2.783776 -0.720100 -0.518814 15 1 0 -3.098694 -1.728087 -0.750186 16 1 0 -3.547441 0.016983 -0.727439 17 6 0 -1.733906 2.060754 0.015558 18 1 0 -1.366881 3.032627 0.311761 19 1 0 -2.758314 2.088716 -0.332405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6793876 0.9840292 0.8659263 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 351.7877965252 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.006621 0.002852 0.008248 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.307739319463E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003683678 -0.004289846 -0.006420327 2 6 0.000067500 0.001591457 -0.003710457 3 6 -0.002379583 -0.001924041 -0.000740264 4 6 -0.003479469 0.005078163 0.006610793 5 1 -0.000545384 -0.001112698 0.001894498 6 1 -0.000934713 0.000156109 -0.002224346 7 1 -0.000069861 0.000291768 0.001074767 8 1 -0.000007977 -0.000029987 -0.000501888 9 6 -0.006406844 -0.014066143 -0.011492939 10 6 -0.022145736 0.013679249 -0.022334425 11 8 0.001403399 0.001451513 -0.000983699 12 16 0.002400844 0.001156781 0.011941870 13 8 -0.003544736 -0.004543837 -0.008858227 14 6 0.009043108 0.017386212 0.005395740 15 1 -0.001377055 -0.000052858 0.001446503 16 1 -0.003939613 -0.003730455 0.004929352 17 6 0.022093889 -0.012961166 0.025501172 18 1 0.002742377 0.000054286 -0.000055482 19 1 0.003396178 0.001865492 -0.001472643 ------------------------------------------------------------------- Cartesian Forces: Max 0.025501172 RMS 0.008174987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038462887 RMS 0.004493655 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 18 17 DE= 2.91D-03 DEPred=-1.31D-03 R=-2.23D+00 Trust test=-2.23D+00 RLast= 5.17D-01 DXMaxT set to 8.10D-01 ITU= -1 1 0 -1 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78921. Iteration 1 RMS(Cart)= 0.03291703 RMS(Int)= 0.00276744 Iteration 2 RMS(Cart)= 0.00299651 RMS(Int)= 0.00016331 Iteration 3 RMS(Cart)= 0.00002873 RMS(Int)= 0.00016098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82017 0.00053 0.00030 0.00000 0.00030 2.82047 R2 2.52929 0.00596 0.01378 0.00000 0.01376 2.54306 R3 2.04638 0.00092 0.00322 0.00000 0.00322 2.04960 R4 2.08522 0.00005 -0.00015 0.00000 -0.00015 2.08507 R5 2.84209 0.00339 0.00314 0.00000 0.00312 2.84521 R6 3.58503 -0.00366 0.00466 0.00000 0.00468 3.58971 R7 2.85141 -0.00013 -0.00149 0.00000 -0.00150 2.84991 R8 2.09281 0.00030 0.00227 0.00000 0.00227 2.09508 R9 2.89307 0.00026 -0.00056 0.00000 -0.00056 2.89251 R10 2.72901 0.00144 0.00976 0.00000 0.00976 2.73876 R11 2.03812 0.00098 0.00206 0.00000 0.00206 2.04018 R12 2.81520 0.00147 -0.00766 0.00000 -0.00768 2.80753 R13 2.49584 0.01761 0.02051 0.00000 0.02051 2.51635 R14 2.47676 0.03846 0.05084 0.00000 0.05084 2.52759 R15 3.19880 0.00101 -0.00399 0.00000 -0.00397 3.19483 R16 2.72911 0.01055 0.01971 0.00000 0.01971 2.74882 R17 2.04295 0.00093 -0.00057 0.00000 -0.00057 2.04238 R18 2.04405 0.00085 -0.00098 0.00000 -0.00098 2.04307 R19 2.04141 0.00145 -0.00024 0.00000 -0.00024 2.04117 R20 2.04516 0.00067 -0.00241 0.00000 -0.00241 2.04275 A1 2.02820 -0.00028 0.00122 0.00000 0.00123 2.02944 A2 2.06603 0.00022 0.00513 0.00000 0.00526 2.07129 A3 2.18440 0.00016 -0.00331 0.00000 -0.00317 2.18123 A4 1.98183 -0.00042 0.00502 0.00000 0.00506 1.98688 A5 1.94106 0.00079 0.01063 0.00000 0.01064 1.95170 A6 1.81964 -0.00002 -0.01098 0.00000 -0.01101 1.80863 A7 1.98289 0.00008 0.00478 0.00000 0.00482 1.98771 A8 1.92808 -0.00008 -0.00253 0.00000 -0.00253 1.92555 A9 1.79367 -0.00037 -0.01056 0.00000 -0.01058 1.78309 A10 2.00525 -0.00028 0.00189 0.00000 0.00192 2.00717 A11 1.89086 0.00066 0.00051 0.00000 0.00048 1.89134 A12 1.89777 0.00057 0.00406 0.00000 0.00405 1.90182 A13 2.00743 -0.00058 -0.00864 0.00000 -0.00863 1.99880 A14 1.79547 0.00071 0.00723 0.00000 0.00725 1.80272 A15 1.85651 -0.00111 -0.00463 0.00000 -0.00463 1.85188 A16 2.01176 -0.00096 -0.00221 0.00000 -0.00216 2.00960 A17 2.19642 0.00039 -0.00296 0.00000 -0.00276 2.19366 A18 2.07430 0.00061 0.00520 0.00000 0.00541 2.07971 A19 1.94644 0.00127 0.00493 0.00000 0.00497 1.95141 A20 2.13870 -0.00063 -0.00090 0.00000 -0.00075 2.13794 A21 2.19607 -0.00061 -0.00247 0.00000 -0.00232 2.19375 A22 1.96885 -0.00126 0.00004 0.00000 0.00007 1.96892 A23 2.13832 0.00087 0.00176 0.00000 0.00191 2.14023 A24 2.17466 0.00041 -0.00078 0.00000 -0.00063 2.17403 A25 2.05321 -0.00090 -0.00700 0.00000 -0.00701 2.04620 A26 1.67919 0.00151 0.00803 0.00000 0.00807 1.68726 A27 1.85581 0.00066 0.00063 0.00000 0.00062 1.85642 A28 1.95810 -0.00026 -0.00410 0.00000 -0.00412 1.95398 A29 2.15206 0.00037 0.00283 0.00000 0.00360 2.15566 A30 2.14899 0.00183 0.00520 0.00000 0.00597 2.15496 A31 1.96971 -0.00113 0.00174 0.00000 0.00251 1.97222 A32 2.15394 0.00147 0.00636 0.00000 0.00684 2.16078 A33 2.15529 0.00081 -0.00297 0.00000 -0.00249 2.15279 A34 1.96764 -0.00179 0.00146 0.00000 0.00194 1.96958 D1 -3.12158 -0.00035 -0.00114 0.00000 -0.00114 -3.12272 D2 0.89908 -0.00081 -0.02209 0.00000 -0.02209 0.87700 D3 -1.02211 -0.00069 -0.00867 0.00000 -0.00866 -1.03077 D4 -0.07700 0.00081 0.04546 0.00000 0.04542 -0.03158 D5 -2.33952 0.00035 0.02451 0.00000 0.02448 -2.31505 D6 2.02247 0.00047 0.03794 0.00000 0.03791 2.06037 D7 -0.03206 0.00092 0.01243 0.00000 0.01244 -0.01962 D8 -3.13259 -0.00035 -0.05121 0.00000 -0.05124 3.09935 D9 -3.06922 -0.00033 -0.03795 0.00000 -0.03797 -3.10719 D10 0.11343 -0.00160 -0.10159 0.00000 -0.10165 0.01178 D11 -0.76787 0.00008 0.02298 0.00000 0.02298 -0.74489 D12 2.42729 -0.00022 -0.02813 0.00000 -0.02812 2.39917 D13 -3.02983 -0.00011 0.00190 0.00000 0.00189 -3.02794 D14 0.16533 -0.00041 -0.04921 0.00000 -0.04921 0.11612 D15 1.16997 0.00018 0.00918 0.00000 0.00916 1.17914 D16 -1.91805 -0.00012 -0.04193 0.00000 -0.04194 -1.95999 D17 1.01491 0.00073 0.00880 0.00000 0.00877 1.02369 D18 -0.99792 0.00026 0.01001 0.00000 0.00999 -0.98793 D19 -3.13308 0.00017 0.00690 0.00000 0.00689 -3.12620 D20 1.13727 -0.00029 0.00810 0.00000 0.00810 1.14537 D21 -1.01195 0.00002 0.00526 0.00000 0.00527 -1.00668 D22 -3.02478 -0.00045 0.00646 0.00000 0.00648 -3.01830 D23 3.11453 -0.00006 0.00765 0.00000 0.00766 3.12219 D24 -0.06506 0.00112 0.06672 0.00000 0.06670 0.00164 D25 -0.89691 -0.00050 -0.00222 0.00000 -0.00220 -0.89911 D26 2.20669 0.00067 0.05685 0.00000 0.05683 2.26352 D27 1.11390 -0.00116 -0.00528 0.00000 -0.00528 1.10862 D28 -2.06569 0.00002 0.05380 0.00000 0.05375 -2.01193 D29 0.96242 0.00072 0.00874 0.00000 0.00871 0.97112 D30 -2.11513 0.00021 -0.04188 0.00000 -0.04189 -2.15702 D31 -3.05022 0.00044 0.00471 0.00000 0.00469 -3.04553 D32 0.15542 -0.00007 -0.04591 0.00000 -0.04590 0.10951 D33 -1.07518 0.00030 0.00616 0.00000 0.00616 -1.06901 D34 2.13046 -0.00021 -0.04446 0.00000 -0.04443 2.08603 D35 -0.90976 -0.00006 0.00557 0.00000 0.00560 -0.90416 D36 -3.04320 -0.00040 -0.00265 0.00000 -0.00264 -3.04585 D37 1.12321 0.00041 0.00574 0.00000 0.00572 1.12893 D38 -0.14034 -0.00005 -0.01764 0.00000 -0.01765 -0.15798 D39 2.94638 0.00027 0.03470 0.00000 0.03471 2.98108 D40 2.93466 0.00048 0.03499 0.00000 0.03498 2.96964 D41 -0.26181 0.00080 0.08733 0.00000 0.08733 -0.17448 D42 -0.01502 0.00178 -0.01429 0.00000 -0.01429 -0.02931 D43 -2.97578 -0.00586 -0.16529 0.00000 -0.16527 -3.14105 D44 -3.08312 0.00113 -0.07239 0.00000 -0.07241 3.12766 D45 0.23931 -0.00651 -0.22339 0.00000 -0.22339 0.01592 D46 -0.06175 0.00168 0.04137 0.00000 0.04137 -0.02038 D47 -3.07388 -0.00326 -0.07830 0.00000 -0.07830 3.13101 D48 3.13984 0.00139 -0.01586 0.00000 -0.01586 3.12398 D49 0.12771 -0.00355 -0.13554 0.00000 -0.13553 -0.00782 D50 -0.08605 -0.00063 -0.00996 0.00000 -0.00996 -0.09601 D51 1.84215 0.00076 -0.00656 0.00000 -0.00656 1.83559 Item Value Threshold Converged? Maximum Force 0.038463 0.000450 NO RMS Force 0.004494 0.000300 NO Maximum Displacement 0.129976 0.001800 NO RMS Displacement 0.033686 0.001200 NO Predicted change in Energy=-2.934177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775417 -0.624134 -0.206488 2 6 0 0.709878 -0.492262 -0.142014 3 6 0 -0.651882 1.772430 0.019546 4 6 0 -1.478731 0.521188 -0.138909 5 1 0 -1.204664 -1.609749 -0.350263 6 1 0 -2.552806 0.605716 -0.208092 7 1 0 -1.232409 2.716271 0.055585 8 1 0 1.246699 -1.453101 -0.219754 9 6 0 0.307074 1.571104 1.195455 10 6 0 1.146372 0.357592 1.021651 11 8 0 0.181182 1.938365 -1.154728 12 16 0 1.125486 0.617757 -1.626456 13 8 0 0.582321 -0.047505 -2.800467 14 6 0 0.342988 2.397644 2.238859 15 1 0 -0.276362 3.279332 2.323236 16 1 0 1.013810 2.270817 3.077183 17 6 0 2.184871 0.035305 1.800546 18 1 0 2.777400 -0.858694 1.672558 19 1 0 2.514078 0.641479 2.632824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492531 0.000000 3 C 2.410367 2.647513 0.000000 4 C 1.345727 2.411867 1.508109 0.000000 5 H 1.084602 2.226570 3.446949 2.158860 0.000000 6 H 2.161400 3.443114 2.241998 1.079616 2.597304 7 H 3.381691 3.755824 1.108669 2.217407 4.345104 8 H 2.185478 1.103372 3.750456 3.366351 2.459827 9 C 2.820691 2.491697 1.530650 2.464132 3.846091 10 C 2.483019 1.505621 2.497939 2.874861 3.358563 11 O 2.894933 2.685714 1.449292 2.407403 3.893179 12 S 2.678065 1.899590 2.683585 3.000678 3.466994 13 O 2.984071 2.698417 3.576017 3.413977 3.411366 14 C 4.044959 3.762277 2.511177 3.534619 5.015773 15 H 4.678205 4.612488 2.778265 3.887828 5.649111 16 H 4.729119 4.253258 3.517394 4.429131 5.632743 17 C 3.636805 2.495490 3.773160 4.173673 4.338332 18 H 4.025959 2.775174 4.627660 4.827022 4.529097 19 H 4.525952 3.498604 4.258118 4.862046 5.272179 6 7 8 9 10 6 H 0.000000 7 H 2.503481 0.000000 8 H 4.321470 4.858544 0.000000 9 C 3.328788 2.231752 3.468650 0.000000 10 C 3.906117 3.486438 2.197672 1.485679 0.000000 11 O 3.185398 2.016986 3.675805 2.382034 2.857807 12 S 3.942301 3.576687 2.506383 3.088988 2.660939 13 O 4.120210 4.369066 3.012835 4.320075 3.884693 14 C 4.193352 2.711104 4.657222 1.331597 2.507755 15 H 4.328746 2.524541 5.584123 2.128457 3.500694 16 H 5.127021 3.791304 4.979116 2.128374 2.811265 17 C 5.177411 4.680841 2.679017 2.500188 1.337546 18 H 5.838874 5.610129 2.505437 3.497722 2.136185 19 H 5.809079 4.998308 3.759085 2.793045 2.132390 11 12 13 14 15 11 O 0.000000 12 S 1.690634 0.000000 13 O 2.610182 1.454615 0.000000 14 C 3.428345 4.326773 5.606322 0.000000 15 H 3.755499 4.964799 6.169078 1.080781 0.000000 16 H 4.325836 4.986912 6.333053 1.081145 1.802798 17 C 4.045992 3.633992 4.872817 3.027424 4.105433 18 H 4.749467 3.973943 5.048203 4.104972 5.183831 19 H 4.633558 4.479979 5.807498 2.820098 3.852358 16 17 18 19 16 H 0.000000 17 C 2.828197 0.000000 18 H 3.857079 1.080141 0.000000 19 H 2.258981 1.080976 1.800547 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 0.538278 -0.166272 1.714454 2 6 0 0.325716 0.949936 0.746701 3 6 0 -0.400793 -1.452937 -0.094554 4 6 0 0.185404 -1.394877 1.293753 5 1 0 1.001342 0.054496 2.670066 6 1 0 0.306937 -2.310839 1.852155 7 1 0 -0.672820 -2.468547 -0.446240 8 1 0 0.645785 1.935595 1.125465 9 6 0 -1.531896 -0.425549 -0.183823 10 6 0 -1.067856 0.938937 0.176849 11 8 0 0.604315 -1.028212 -1.048395 12 16 0 1.375864 0.447054 -0.754213 13 8 0 2.732269 0.262793 -0.262156 14 6 0 -2.773909 -0.757309 -0.530938 15 1 0 -3.070472 -1.761407 -0.799124 16 1 0 -3.584304 -0.044961 -0.599454 17 6 0 -1.791111 2.052904 0.018708 18 1 0 -1.447360 3.037541 0.299830 19 1 0 -2.788610 2.059605 -0.397778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6700309 0.9796269 0.8622086 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 351.1782954171 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001472 0.000580 0.001687 Ang= -0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.005148 -0.002271 -0.006561 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339030610915E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9990 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 -0.000816564 0.002111569 -0.000513405 2 6 0.000768102 0.003913010 -0.003209701 3 6 -0.000206771 -0.000393896 -0.000413023 4 6 0.002145193 -0.001711006 0.001109195 5 1 0.000272754 0.000274736 0.000166206 6 1 0.000004210 0.000002223 -0.000030257 7 1 0.000327404 -0.000403230 -0.000032804 8 1 -0.000306870 0.000158505 0.000050020 9 6 -0.000427570 -0.001036602 -0.002479145 10 6 0.000181327 -0.001883615 0.002374364 11 8 -0.001056015 0.000360625 0.000985731 12 16 0.000238777 -0.002831477 0.003443516 13 8 -0.000244865 -0.000476856 -0.000960624 14 6 0.001654762 0.001903474 -0.000039997 15 1 -0.000748546 -0.000173852 0.000361741 16 1 -0.000360076 -0.000346558 0.000714297 17 6 -0.001239096 0.000255146 -0.001100749 18 1 -0.000187656 0.000329184 -0.000249182 19 1 0.000001500 -0.000051379 -0.000176186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003913010 RMS 0.001271615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003710370 RMS 0.000634236 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 18 17 19 ITU= 0 -1 1 0 -1 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00279 0.00424 0.00450 0.00634 Eigenvalues --- 0.00819 0.01600 0.01941 0.02387 0.03157 Eigenvalues --- 0.03847 0.04639 0.04836 0.06860 0.07120 Eigenvalues --- 0.07816 0.09079 0.10475 0.12370 0.12884 Eigenvalues --- 0.14429 0.14971 0.15484 0.15951 0.15970 Eigenvalues --- 0.16103 0.16483 0.16908 0.18746 0.20842 Eigenvalues --- 0.22713 0.25635 0.27382 0.27906 0.28083 Eigenvalues --- 0.29131 0.30443 0.30991 0.31347 0.31545 Eigenvalues --- 0.31605 0.33274 0.34628 0.37223 0.37227 Eigenvalues --- 0.37280 0.44542 0.54364 0.63747 0.67092 Eigenvalues --- 0.75674 RFO step: Lambda=-7.22829768D-04 EMin= 1.62572497D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.03152196 RMS(Int)= 0.00174919 Iteration 2 RMS(Cart)= 0.00184619 RMS(Int)= 0.00081410 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00081410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82047 -0.00078 0.00000 -0.00261 -0.00259 2.81789 R2 2.54306 -0.00261 0.00000 -0.01608 -0.01614 2.52692 R3 2.04960 -0.00038 0.00000 -0.00167 -0.00167 2.04793 R4 2.08507 -0.00029 0.00000 -0.00049 -0.00049 2.08458 R5 2.84521 -0.00080 0.00000 -0.00212 -0.00198 2.84323 R6 3.58971 -0.00371 0.00000 -0.03250 -0.03250 3.55721 R7 2.84991 -0.00100 0.00000 -0.00229 -0.00236 2.84755 R8 2.09508 -0.00052 0.00000 -0.00332 -0.00332 2.09176 R9 2.89251 -0.00097 0.00000 -0.00083 -0.00086 2.89165 R10 2.73876 -0.00107 0.00000 -0.00712 -0.00718 2.73159 R11 2.04018 0.00000 0.00000 0.00103 0.00103 2.04121 R12 2.80753 -0.00043 0.00000 0.01013 0.01028 2.81781 R13 2.51635 0.00169 0.00000 -0.00158 -0.00158 2.51477 R14 2.52759 -0.00212 0.00000 -0.00409 -0.00409 2.52351 R15 3.19483 0.00075 0.00000 -0.00402 -0.00412 3.19072 R16 2.74882 0.00108 0.00000 -0.00291 -0.00291 2.74591 R17 2.04238 0.00032 0.00000 0.00076 0.00076 2.04314 R18 2.04307 0.00037 0.00000 0.00217 0.00217 2.04524 R19 2.04117 -0.00035 0.00000 -0.00216 -0.00216 2.03901 R20 2.04275 -0.00016 0.00000 0.00010 0.00010 2.04285 A1 2.02944 0.00031 0.00000 -0.00137 -0.00167 2.02777 A2 2.07129 -0.00030 0.00000 -0.00209 -0.00195 2.06934 A3 2.18123 0.00000 0.00000 0.00335 0.00350 2.18473 A4 1.98688 0.00002 0.00000 -0.00642 -0.00653 1.98035 A5 1.95170 -0.00037 0.00000 -0.01402 -0.01436 1.93734 A6 1.80863 0.00029 0.00000 0.00843 0.00853 1.81716 A7 1.98771 -0.00015 0.00000 -0.00684 -0.00702 1.98069 A8 1.92555 -0.00045 0.00000 0.00025 0.00024 1.92578 A9 1.78309 0.00077 0.00000 0.02400 0.02415 1.80724 A10 2.00717 0.00021 0.00000 -0.00050 -0.00041 2.00676 A11 1.89134 -0.00020 0.00000 -0.00455 -0.00474 1.88660 A12 1.90182 -0.00004 0.00000 0.00173 0.00178 1.90360 A13 1.99880 -0.00009 0.00000 0.00726 0.00740 2.00620 A14 1.80272 0.00006 0.00000 -0.00470 -0.00473 1.79799 A15 1.85188 0.00006 0.00000 0.00085 0.00078 1.85266 A16 2.00960 0.00017 0.00000 0.00267 0.00228 2.01188 A17 2.19366 -0.00009 0.00000 0.00062 0.00080 2.19446 A18 2.07971 -0.00008 0.00000 -0.00315 -0.00297 2.07674 A19 1.95141 -0.00007 0.00000 -0.00393 -0.00432 1.94709 A20 2.13794 -0.00009 0.00000 -0.00445 -0.00466 2.13328 A21 2.19375 0.00015 0.00000 0.00784 0.00759 2.20134 A22 1.96892 -0.00029 0.00000 -0.00007 -0.00113 1.96779 A23 2.14023 -0.00030 0.00000 0.00429 0.00316 2.14339 A24 2.17403 0.00059 0.00000 -0.00442 -0.00552 2.16851 A25 2.04620 -0.00033 0.00000 0.00725 0.00700 2.05320 A26 1.68726 -0.00015 0.00000 -0.00414 -0.00435 1.68291 A27 1.85642 0.00016 0.00000 -0.00228 -0.00224 1.85419 A28 1.95398 -0.00007 0.00000 0.00042 0.00048 1.95446 A29 2.15566 -0.00013 0.00000 -0.00319 -0.00683 2.14883 A30 2.15496 0.00024 0.00000 0.00509 0.00144 2.15640 A31 1.97222 -0.00008 0.00000 0.00195 -0.00173 1.97050 A32 2.16078 -0.00029 0.00000 -0.00157 -0.00440 2.15638 A33 2.15279 0.00015 0.00000 0.00356 0.00074 2.15353 A34 1.96958 0.00015 0.00000 -0.00088 -0.00374 1.96584 D1 -3.12272 -0.00022 0.00000 -0.02958 -0.02955 3.13091 D2 0.87700 0.00032 0.00000 -0.00095 -0.00102 0.87597 D3 -1.03077 -0.00057 0.00000 -0.02723 -0.02725 -1.05802 D4 -0.03158 -0.00007 0.00000 -0.03183 -0.03178 -0.06336 D5 -2.31505 0.00047 0.00000 -0.00320 -0.00325 -2.31830 D6 2.06037 -0.00042 0.00000 -0.02948 -0.02948 2.03089 D7 -0.01962 0.00017 0.00000 0.04039 0.04039 0.02077 D8 3.09935 -0.00009 0.00000 0.04758 0.04761 -3.13622 D9 -3.10719 0.00002 0.00000 0.04299 0.04298 -3.06421 D10 0.01178 -0.00024 0.00000 0.05018 0.05020 0.06198 D11 -0.74489 -0.00043 0.00000 -0.05560 -0.05553 -0.80043 D12 2.39917 -0.00010 0.00000 0.02809 0.02830 2.42746 D13 -3.02794 0.00002 0.00000 -0.02717 -0.02725 -3.05518 D14 0.11612 0.00035 0.00000 0.05653 0.05658 0.17271 D15 1.17914 0.00015 0.00000 -0.03912 -0.03920 1.13993 D16 -1.95999 0.00048 0.00000 0.04457 0.04462 -1.91536 D17 1.02369 -0.00021 0.00000 -0.01397 -0.01391 1.00977 D18 -0.98793 -0.00012 0.00000 -0.01224 -0.01219 -1.00012 D19 -3.12620 -0.00025 0.00000 -0.01649 -0.01650 3.14049 D20 1.14537 -0.00016 0.00000 -0.01475 -0.01478 1.13060 D21 -1.00668 -0.00021 0.00000 -0.01078 -0.01074 -1.01742 D22 -3.01830 -0.00012 0.00000 -0.00904 -0.00902 -3.02732 D23 3.12219 -0.00025 0.00000 -0.04051 -0.04050 3.08170 D24 0.00164 0.00000 0.00000 -0.04724 -0.04724 -0.04561 D25 -0.89911 -0.00038 0.00000 -0.03495 -0.03484 -0.93395 D26 2.26352 -0.00013 0.00000 -0.04168 -0.04159 2.22193 D27 1.10862 -0.00043 0.00000 -0.03547 -0.03552 1.07310 D28 -2.01193 -0.00018 0.00000 -0.04221 -0.04227 -2.05420 D29 0.97112 -0.00022 0.00000 -0.02905 -0.02908 0.94204 D30 -2.15702 -0.00001 0.00000 0.01278 0.01257 -2.14444 D31 -3.04553 -0.00018 0.00000 -0.02779 -0.02776 -3.07329 D32 0.10951 0.00003 0.00000 0.01404 0.01389 0.12341 D33 -1.06901 -0.00010 0.00000 -0.02926 -0.02922 -1.09824 D34 2.08603 0.00011 0.00000 0.01257 0.01243 2.09846 D35 -0.90416 0.00022 0.00000 -0.01211 -0.01208 -0.91624 D36 -3.04585 -0.00004 0.00000 -0.00976 -0.00985 -3.05569 D37 1.12893 0.00000 0.00000 -0.01612 -0.01632 1.11261 D38 -0.15798 0.00055 0.00000 0.06421 0.06407 -0.09391 D39 2.98108 0.00021 0.00000 -0.02137 -0.02115 2.95993 D40 2.96964 0.00033 0.00000 0.02065 0.02032 2.98996 D41 -0.17448 -0.00001 0.00000 -0.06493 -0.06490 -0.23938 D42 -0.02931 0.00055 0.00000 0.13013 0.12986 0.10054 D43 -3.14105 -0.00078 0.00001 -0.04041 -0.04028 3.10185 D44 3.12766 0.00079 0.00000 0.17806 0.17794 -2.97758 D45 0.01592 -0.00054 0.00001 0.00752 0.00781 0.02373 D46 -0.02038 -0.00002 0.00000 0.05208 0.05199 0.03162 D47 3.13101 -0.00026 0.00000 -0.09846 -0.09824 3.03277 D48 3.12398 0.00036 0.00000 0.14575 0.14554 -3.01367 D49 -0.00782 0.00012 0.00001 -0.00479 -0.00469 -0.01251 D50 -0.09601 0.00006 0.00000 0.02654 0.02655 -0.06946 D51 1.83559 0.00014 0.00000 0.02215 0.02213 1.85772 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.136862 0.001800 NO RMS Displacement 0.031344 0.001200 NO Predicted change in Energy=-4.169567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782968 -0.610976 -0.212948 2 6 0 0.701658 -0.489699 -0.144092 3 6 0 -0.638393 1.777926 0.013721 4 6 0 -1.473146 0.530531 -0.119761 5 1 0 -1.215603 -1.590088 -0.382079 6 1 0 -2.549178 0.621072 -0.146277 7 1 0 -1.211873 2.724546 0.030637 8 1 0 1.225230 -1.458078 -0.214617 9 6 0 0.321594 1.583802 1.189409 10 6 0 1.120936 0.333526 1.043448 11 8 0 0.189851 1.919982 -1.162410 12 16 0 1.141859 0.600666 -1.614033 13 8 0 0.616758 -0.071683 -2.790316 14 6 0 0.353787 2.419245 2.224744 15 1 0 -0.348786 3.231347 2.350574 16 1 0 0.998283 2.283050 3.083483 17 6 0 2.166995 0.016489 1.810581 18 1 0 2.806966 -0.832230 1.625255 19 1 0 2.535916 0.650127 2.604951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491162 0.000000 3 C 2.403982 2.638705 0.000000 4 C 1.337186 2.402339 1.506859 0.000000 5 H 1.083716 2.223372 3.439964 2.152247 0.000000 6 H 2.154503 3.435368 2.239421 1.080160 2.592924 7 H 3.371794 3.744796 1.106912 2.214629 4.334330 8 H 2.179551 1.103113 3.741250 3.353326 2.450130 9 C 2.829083 2.494409 1.530197 2.458536 3.860846 10 C 2.468900 1.504575 2.498374 2.849760 3.345420 11 O 2.872908 2.665611 1.445494 2.404839 3.860675 12 S 2.671343 1.882393 2.684180 3.012644 3.445975 13 O 2.982095 2.680382 3.585956 3.444158 3.385661 14 C 4.051764 3.767539 2.506858 3.521594 5.033216 15 H 4.639354 4.601410 2.767163 3.828988 5.609368 16 H 4.734416 4.265367 3.515295 4.409088 5.649125 17 C 3.631895 2.494831 3.768497 4.152239 4.339449 18 H 4.039254 2.771324 4.613075 4.818875 4.559035 19 H 4.532762 3.495847 4.250018 4.848808 5.292902 6 7 8 9 10 6 H 0.000000 7 H 2.498857 0.000000 8 H 4.309720 4.847057 0.000000 9 C 3.309416 2.235077 3.469997 0.000000 10 C 3.868833 3.490667 2.191678 1.491121 0.000000 11 O 3.197182 2.008859 3.658088 2.379375 2.872207 12 S 3.972213 3.571534 2.490731 3.081992 2.670957 13 O 4.182583 4.372707 2.987733 4.320412 3.887948 14 C 4.157207 2.712674 4.662995 1.330759 2.516784 15 H 4.229601 2.526633 5.572113 2.124175 3.502289 16 H 5.077204 3.794677 4.992495 2.129406 2.824434 17 C 5.141702 4.681722 2.676321 2.499566 1.335382 18 H 5.825692 5.598618 2.505734 3.493457 2.130770 19 H 5.781720 4.997622 3.756646 2.789038 2.130891 11 12 13 14 15 11 O 0.000000 12 S 1.688454 0.000000 13 O 2.607500 1.453075 0.000000 14 C 3.427675 4.320243 5.605774 0.000000 15 H 3.788254 4.986042 6.186359 1.081181 0.000000 16 H 4.337394 4.991761 6.339703 1.082292 1.803058 17 C 4.046116 3.622174 4.855848 3.038501 4.117773 18 H 4.711161 3.913919 4.987254 4.116985 5.195913 19 H 4.616229 4.443610 5.771749 2.834788 3.879293 16 17 18 19 16 H 0.000000 17 C 2.850169 0.000000 18 H 3.886223 1.078996 0.000000 19 H 2.293413 1.081029 1.797402 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 0.539164 -0.202018 1.705457 2 6 0 0.344880 0.926335 0.750138 3 6 0 -0.420215 -1.446647 -0.113779 4 6 0 0.141932 -1.407185 1.283739 5 1 0 1.027783 -0.001496 2.651757 6 1 0 0.205619 -2.325734 1.848501 7 1 0 -0.692249 -2.455221 -0.479879 8 1 0 0.677588 1.900264 1.147161 9 6 0 -1.535952 -0.403589 -0.206864 10 6 0 -1.061872 0.945185 0.216808 11 8 0 0.601656 -1.026591 -1.045865 12 16 0 1.377781 0.442921 -0.747469 13 8 0 2.733936 0.252937 -0.261490 14 6 0 -2.778074 -0.722828 -0.562025 15 1 0 -3.104151 -1.741593 -0.719325 16 1 0 -3.591248 -0.009648 -0.600487 17 6 0 -1.757182 2.072930 0.049538 18 1 0 -1.359485 3.054726 0.254830 19 1 0 -2.729179 2.108092 -0.422277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6723601 0.9822470 0.8636898 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 351.4763247751 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005276 0.000864 0.006012 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322796532947E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001939503 -0.006825311 -0.001734387 2 6 0.000410275 -0.001153605 0.001396493 3 6 0.000432669 0.000015671 0.000780762 4 6 -0.005388353 0.005991482 0.000888032 5 1 -0.000213784 -0.000744910 0.001030204 6 1 -0.000266398 0.000219889 -0.001041040 7 1 -0.000149045 0.000553451 0.000664936 8 1 0.000379372 -0.000872926 -0.000137659 9 6 -0.002750724 -0.006427005 -0.000702490 10 6 0.004015358 0.008400390 -0.002922837 11 8 -0.000425852 0.002579971 -0.000825535 12 16 0.001967625 -0.000561892 0.002354529 13 8 -0.000871353 -0.001192308 -0.002698655 14 6 -0.005251121 -0.004758173 0.006456090 15 1 0.003543176 0.003823027 -0.002268407 16 1 0.001398792 0.001299638 -0.001108974 17 6 0.005777247 0.004483266 -0.005389173 18 1 -0.002328635 -0.003069213 0.002914989 19 1 -0.002218753 -0.001761441 0.002343125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400390 RMS 0.003099679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007379397 RMS 0.001528939 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 DE= 1.62D-03 DEPred=-4.17D-04 R=-3.89D+00 Trust test=-3.89D+00 RLast= 3.67D-01 DXMaxT set to 4.05D-01 ITU= -1 0 -1 1 0 -1 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84526. Iteration 1 RMS(Cart)= 0.02638048 RMS(Int)= 0.00110855 Iteration 2 RMS(Cart)= 0.00132418 RMS(Int)= 0.00010626 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00010626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81789 0.00221 0.00219 0.00000 0.00218 2.82007 R2 2.52692 0.00738 0.01364 0.00000 0.01365 2.54056 R3 2.04793 0.00060 0.00141 0.00000 0.00141 2.04934 R4 2.08458 0.00096 0.00041 0.00000 0.00041 2.08500 R5 2.84323 0.00134 0.00167 0.00000 0.00165 2.84489 R6 3.55721 0.00024 0.02747 0.00000 0.02747 3.58468 R7 2.84755 0.00114 0.00200 0.00000 0.00201 2.84956 R8 2.09176 0.00056 0.00281 0.00000 0.00281 2.09457 R9 2.89165 0.00065 0.00072 0.00000 0.00073 2.89238 R10 2.73159 0.00142 0.00607 0.00000 0.00607 2.73766 R11 2.04121 0.00031 -0.00087 0.00000 -0.00087 2.04034 R12 2.81781 -0.00210 -0.00869 0.00000 -0.00871 2.80910 R13 2.51477 0.00262 0.00134 0.00000 0.00134 2.51611 R14 2.52351 0.00097 0.00346 0.00000 0.00346 2.52696 R15 3.19072 0.00250 0.00348 0.00000 0.00350 3.19421 R16 2.74591 0.00305 0.00246 0.00000 0.00246 2.74837 R17 2.04314 0.00031 -0.00064 0.00000 -0.00064 2.04250 R18 2.04524 -0.00021 -0.00183 0.00000 -0.00183 2.04340 R19 2.03901 0.00053 0.00183 0.00000 0.00183 2.04084 R20 2.04285 -0.00007 -0.00008 0.00000 -0.00008 2.04276 A1 2.02777 -0.00103 0.00141 0.00000 0.00145 2.02922 A2 2.06934 0.00041 0.00165 0.00000 0.00163 2.07097 A3 2.18473 0.00064 -0.00296 0.00000 -0.00298 2.18176 A4 1.98035 -0.00056 0.00552 0.00000 0.00553 1.98589 A5 1.93734 0.00058 0.01214 0.00000 0.01218 1.94953 A6 1.81716 0.00043 -0.00721 0.00000 -0.00722 1.80994 A7 1.98069 0.00044 0.00593 0.00000 0.00596 1.98665 A8 1.92578 0.00026 -0.00020 0.00000 -0.00020 1.92559 A9 1.80724 -0.00120 -0.02041 0.00000 -0.02043 1.78681 A10 2.00676 -0.00054 0.00035 0.00000 0.00033 2.00709 A11 1.88660 0.00030 0.00401 0.00000 0.00403 1.89063 A12 1.90360 0.00073 -0.00150 0.00000 -0.00151 1.90209 A13 2.00620 0.00020 -0.00626 0.00000 -0.00628 1.99993 A14 1.79799 0.00021 0.00399 0.00000 0.00400 1.80199 A15 1.85266 -0.00091 -0.00066 0.00000 -0.00065 1.85201 A16 2.01188 -0.00101 -0.00193 0.00000 -0.00187 2.01000 A17 2.19446 0.00061 -0.00068 0.00000 -0.00070 2.19376 A18 2.07674 0.00040 0.00251 0.00000 0.00248 2.07923 A19 1.94709 0.00133 0.00365 0.00000 0.00370 1.95079 A20 2.13328 0.00056 0.00394 0.00000 0.00397 2.13725 A21 2.20134 -0.00182 -0.00642 0.00000 -0.00638 2.19495 A22 1.96779 0.00046 0.00095 0.00000 0.00109 1.96888 A23 2.14339 -0.00068 -0.00267 0.00000 -0.00252 2.14087 A24 2.16851 0.00035 0.00466 0.00000 0.00481 2.17332 A25 2.05320 -0.00057 -0.00592 0.00000 -0.00588 2.04732 A26 1.68291 0.00065 0.00368 0.00000 0.00370 1.68662 A27 1.85419 0.00055 0.00189 0.00000 0.00189 1.85607 A28 1.95446 0.00029 -0.00040 0.00000 -0.00041 1.95405 A29 2.14883 0.00106 0.00578 0.00000 0.00625 2.15508 A30 2.15640 -0.00004 -0.00122 0.00000 -0.00074 2.15567 A31 1.97050 -0.00030 0.00146 0.00000 0.00194 1.97243 A32 2.15638 0.00067 0.00372 0.00000 0.00409 2.16047 A33 2.15353 0.00013 -0.00062 0.00000 -0.00025 2.15328 A34 1.96584 -0.00003 0.00316 0.00000 0.00353 1.96937 D1 3.13091 -0.00013 0.02498 0.00000 0.02497 -3.12730 D2 0.87597 -0.00077 0.00086 0.00000 0.00087 0.87685 D3 -1.05802 0.00016 0.02303 0.00000 0.02304 -1.03498 D4 -0.06336 0.00031 0.02686 0.00000 0.02686 -0.03650 D5 -2.31830 -0.00032 0.00275 0.00000 0.00276 -2.31554 D6 2.03089 0.00060 0.02492 0.00000 0.02492 2.05581 D7 0.02077 -0.00038 -0.03414 0.00000 -0.03414 -0.01337 D8 -3.13622 -0.00003 -0.04024 0.00000 -0.04025 3.10672 D9 -3.06421 -0.00084 -0.03633 0.00000 -0.03633 -3.10054 D10 0.06198 -0.00050 -0.04243 0.00000 -0.04243 0.01955 D11 -0.80043 0.00084 0.04694 0.00000 0.04693 -0.75349 D12 2.42746 -0.00085 -0.02392 0.00000 -0.02395 2.40352 D13 -3.05518 0.00074 0.02303 0.00000 0.02304 -3.03214 D14 0.17271 -0.00095 -0.04783 0.00000 -0.04784 0.12487 D15 1.13993 0.00096 0.03314 0.00000 0.03315 1.17308 D16 -1.91536 -0.00073 -0.03772 0.00000 -0.03773 -1.95309 D17 1.00977 0.00093 0.01176 0.00000 0.01175 1.02153 D18 -1.00012 0.00023 0.01031 0.00000 0.01030 -0.98982 D19 3.14049 0.00066 0.01394 0.00000 0.01395 -3.12875 D20 1.13060 -0.00004 0.01249 0.00000 0.01249 1.14309 D21 -1.01742 0.00061 0.00908 0.00000 0.00907 -1.00835 D22 -3.02732 -0.00009 0.00762 0.00000 0.00762 -3.01970 D23 3.08170 0.00087 0.03423 0.00000 0.03423 3.11592 D24 -0.04561 0.00055 0.03993 0.00000 0.03993 -0.00567 D25 -0.93395 0.00097 0.02945 0.00000 0.02944 -0.90451 D26 2.22193 0.00064 0.03515 0.00000 0.03514 2.25707 D27 1.07310 0.00044 0.03002 0.00000 0.03003 1.10313 D28 -2.05420 0.00011 0.03573 0.00000 0.03573 -2.01847 D29 0.94204 0.00135 0.02458 0.00000 0.02459 0.96663 D30 -2.14444 0.00008 -0.01063 0.00000 -0.01060 -2.15504 D31 -3.07329 0.00103 0.02347 0.00000 0.02346 -3.04983 D32 0.12341 -0.00024 -0.01174 0.00000 -0.01172 0.11168 D33 -1.09824 0.00082 0.02470 0.00000 0.02470 -1.07354 D34 2.09846 -0.00045 -0.01051 0.00000 -0.01049 2.08797 D35 -0.91624 -0.00072 0.01021 0.00000 0.01021 -0.90604 D36 -3.05569 -0.00057 0.00832 0.00000 0.00833 -3.04736 D37 1.11261 -0.00049 0.01380 0.00000 0.01382 1.12643 D38 -0.09391 -0.00138 -0.05416 0.00000 -0.05414 -0.14805 D39 2.95993 0.00028 0.01788 0.00000 0.01785 2.97778 D40 2.98996 0.00005 -0.01718 0.00000 -0.01714 2.97282 D41 -0.23938 0.00171 0.05486 0.00000 0.05486 -0.18452 D42 0.10054 -0.00405 -0.10976 0.00000 -0.10975 -0.00921 D43 3.10185 0.00268 0.03405 0.00000 0.03406 3.13591 D44 -2.97758 -0.00563 -0.15041 0.00000 -0.15042 -3.12800 D45 0.02373 0.00109 -0.00660 0.00000 -0.00661 0.01712 D46 0.03162 -0.00313 -0.04395 0.00000 -0.04395 -0.01234 D47 3.03277 0.00408 0.08304 0.00000 0.08303 3.11580 D48 -3.01367 -0.00501 -0.12302 0.00000 -0.12301 -3.13668 D49 -0.01251 0.00219 0.00397 0.00000 0.00397 -0.00854 D50 -0.06946 -0.00048 -0.02244 0.00000 -0.02244 -0.09190 D51 1.85772 0.00052 -0.01870 0.00000 -0.01870 1.83902 Item Value Threshold Converged? Maximum Force 0.007379 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.114753 0.001800 NO RMS Displacement 0.026483 0.001200 NO Predicted change in Energy=-6.337766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776634 -0.622136 -0.207556 2 6 0 0.708564 -0.491939 -0.142408 3 6 0 -0.649806 1.773294 0.018643 4 6 0 -1.477923 0.522637 -0.135964 5 1 0 -1.206419 -1.606780 -0.355284 6 1 0 -2.552412 0.608118 -0.198555 7 1 0 -1.229225 2.717605 0.051732 8 1 0 1.243336 -1.453962 -0.219053 9 6 0 0.309300 1.573083 1.194531 10 6 0 1.142512 0.353768 1.025001 11 8 0 0.182523 1.935519 -1.155949 12 16 0 1.128014 0.615087 -1.624601 13 8 0 0.587627 -0.051224 -2.799004 14 6 0 0.344651 2.400979 2.236713 15 1 0 -0.288061 3.272562 2.327490 16 1 0 1.011284 2.273039 3.078431 17 6 0 2.182203 0.032296 1.802067 18 1 0 2.782441 -0.855029 1.665346 19 1 0 2.517915 0.642640 2.628690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492317 0.000000 3 C 2.409427 2.646203 0.000000 4 C 1.344409 2.410422 1.507921 0.000000 5 H 1.084465 2.226062 3.445946 2.157831 0.000000 6 H 2.160322 3.441983 2.241589 1.079700 2.596543 7 H 3.380228 3.754184 1.108397 2.216973 4.343558 8 H 2.184570 1.103332 3.749089 3.364386 2.458294 9 C 2.822071 2.492215 1.530582 2.463295 3.848489 10 C 2.480869 1.505449 2.498043 2.871069 3.356549 11 O 2.891544 2.682636 1.448708 2.407008 3.888201 12 S 2.677017 1.896929 2.683717 3.002581 3.463731 13 O 2.983748 2.695619 3.577603 3.418712 3.407363 14 C 4.046104 3.763194 2.510532 3.532640 5.018606 15 H 4.672668 4.611412 2.776587 3.878977 5.643460 16 H 4.730370 4.255649 3.517282 4.426330 5.635744 17 C 3.636150 2.495479 3.772526 4.170482 4.338606 18 H 4.028526 2.775027 4.626018 4.826322 4.534213 19 H 4.527472 3.498571 4.257368 4.860497 5.275856 6 7 8 9 10 6 H 0.000000 7 H 2.502680 0.000000 8 H 4.319756 4.856836 0.000000 9 C 3.325844 2.232258 3.468954 0.000000 10 C 3.900545 3.487136 2.196753 1.486510 0.000000 11 O 3.187235 2.015734 3.673102 2.381635 2.860080 12 S 3.947048 3.575926 2.503962 3.087969 2.662497 13 O 4.130002 4.369675 3.008950 4.320203 3.885220 14 C 4.187823 2.711361 4.658217 1.331468 2.509163 15 H 4.313635 2.524448 5.583017 2.128066 3.501767 16 H 5.119622 3.791890 4.981745 2.128803 2.813787 17 C 5.172102 4.681068 2.678686 2.500179 1.337211 18 H 5.837430 5.609004 2.505699 3.497688 2.135556 19 H 5.805404 4.998724 3.758979 2.792941 2.132368 11 12 13 14 15 11 O 0.000000 12 S 1.690304 0.000000 13 O 2.609767 1.454376 0.000000 14 C 3.428279 4.325831 5.606316 0.000000 15 H 3.760782 4.968547 6.172140 1.080842 0.000000 16 H 4.327903 4.988080 6.334503 1.081322 1.803124 17 C 4.046089 3.632218 4.870267 3.029221 4.108235 18 H 4.744095 3.965113 5.039220 4.107416 5.186850 19 H 4.631315 4.474714 5.802354 2.822849 3.857552 16 17 18 19 16 H 0.000000 17 C 2.832153 0.000000 18 H 3.862462 1.079964 0.000000 19 H 2.265040 1.080985 1.800282 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 0.538550 -0.171799 1.713097 2 6 0 0.328784 0.946321 0.747273 3 6 0 -0.403829 -1.452013 -0.097513 4 6 0 0.178717 -1.396886 1.292244 5 1 0 1.005653 0.045911 2.667288 6 1 0 0.291330 -2.313450 1.851692 7 1 0 -0.675884 -2.466537 -0.451451 8 1 0 0.650848 1.930198 1.128852 9 6 0 -1.532592 -0.422207 -0.187364 10 6 0 -1.066921 0.940017 0.183052 11 8 0 0.603883 -1.027963 -1.048015 12 16 0 1.376166 0.446414 -0.753202 13 8 0 2.732553 0.261243 -0.262144 14 6 0 -2.774648 -0.752019 -0.535686 15 1 0 -3.075876 -1.759180 -0.786899 16 1 0 -3.585783 -0.039822 -0.599663 17 6 0 -1.785877 2.056157 0.023472 18 1 0 -1.433851 3.040944 0.292907 19 1 0 -2.779685 2.067643 -0.401664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6702878 0.9800131 0.8623891 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 351.2190617065 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000812 0.000121 0.000932 Ang= -0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004464 -0.000743 -0.005081 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339589638900E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 0.9990 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 -0.000397921 0.000769258 -0.000668835 2 6 0.000730992 0.003152887 -0.002500316 3 6 -0.000104950 -0.000338358 -0.000228507 4 6 0.001002525 -0.000557632 0.001042378 5 1 0.000197662 0.000120293 0.000302343 6 1 -0.000032664 0.000034867 -0.000186736 7 1 0.000254714 -0.000258142 0.000075615 8 1 -0.000200260 0.000003777 0.000021011 9 6 -0.000741353 -0.001872902 -0.002154877 10 6 0.000775411 -0.000271257 0.001588740 11 8 -0.000958952 0.000702578 0.000715318 12 16 0.000491060 -0.002491587 0.003293075 13 8 -0.000344671 -0.000586242 -0.001227528 14 6 0.000530223 0.000934527 0.000944196 15 1 -0.000025241 0.000361963 -0.000057962 16 1 -0.000101690 -0.000111106 0.000395059 17 6 -0.000128357 0.000884128 -0.001764585 18 1 -0.000571194 -0.000152443 0.000236465 19 1 -0.000375334 -0.000324607 0.000175145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003293075 RMS 0.001033693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003123956 RMS 0.000503098 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 ITU= 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00423 0.00433 0.00445 0.00661 Eigenvalues --- 0.01527 0.01893 0.01937 0.03129 0.03731 Eigenvalues --- 0.04434 0.04664 0.04832 0.06750 0.07093 Eigenvalues --- 0.07800 0.09073 0.10412 0.12375 0.12855 Eigenvalues --- 0.14487 0.14958 0.15432 0.15947 0.15961 Eigenvalues --- 0.16105 0.16459 0.16934 0.18783 0.20819 Eigenvalues --- 0.22267 0.25506 0.27421 0.28083 0.28198 Eigenvalues --- 0.29042 0.30521 0.30879 0.31360 0.31557 Eigenvalues --- 0.31633 0.32952 0.34353 0.37196 0.37223 Eigenvalues --- 0.37258 0.44399 0.53982 0.64458 0.69501 Eigenvalues --- 0.74717 RFO step: Lambda=-3.60063484D-04 EMin= 2.10280061D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.04385109 RMS(Int)= 0.00078615 Iteration 2 RMS(Cart)= 0.00109415 RMS(Int)= 0.00018762 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00018761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82007 -0.00033 0.00000 -0.00012 -0.00012 2.81995 R2 2.54056 -0.00111 0.00000 -0.00444 -0.00433 2.53623 R3 2.04934 -0.00023 0.00000 -0.00072 -0.00072 2.04862 R4 2.08500 -0.00010 0.00000 0.00085 0.00085 2.08585 R5 2.84489 -0.00049 0.00000 -0.00402 -0.00410 2.84078 R6 3.58468 -0.00312 0.00000 -0.02653 -0.02652 3.55816 R7 2.84956 -0.00068 0.00000 -0.00116 -0.00108 2.84848 R8 2.09457 -0.00035 0.00000 -0.00164 -0.00164 2.09293 R9 2.89238 -0.00073 0.00000 -0.00276 -0.00273 2.88965 R10 2.73766 -0.00070 0.00000 -0.00253 -0.00256 2.73510 R11 2.04034 0.00005 0.00000 0.00050 0.00050 2.04083 R12 2.80910 -0.00071 0.00000 -0.00057 -0.00064 2.80846 R13 2.51611 0.00175 0.00000 0.00028 0.00028 2.51639 R14 2.52696 -0.00172 0.00000 -0.00979 -0.00979 2.51718 R15 3.19421 0.00101 0.00000 -0.00254 -0.00259 3.19162 R16 2.74837 0.00139 0.00000 0.00624 0.00624 2.75461 R17 2.04250 0.00030 0.00000 -0.00018 -0.00018 2.04232 R18 2.04340 0.00026 0.00000 0.00002 0.00002 2.04342 R19 2.04084 -0.00022 0.00000 -0.00121 -0.00121 2.03963 R20 2.04276 -0.00017 0.00000 -0.00044 -0.00044 2.04232 A1 2.02922 0.00011 0.00000 -0.00273 -0.00304 2.02617 A2 2.07097 -0.00019 0.00000 -0.00002 -0.00021 2.07077 A3 2.18176 0.00009 0.00000 0.00459 0.00441 2.18616 A4 1.98589 -0.00007 0.00000 -0.00267 -0.00270 1.98319 A5 1.94953 -0.00023 0.00000 -0.01326 -0.01358 1.93594 A6 1.80994 0.00032 0.00000 0.00545 0.00557 1.81551 A7 1.98665 -0.00006 0.00000 -0.00382 -0.00373 1.98292 A8 1.92559 -0.00034 0.00000 -0.00402 -0.00405 1.92154 A9 1.78681 0.00048 0.00000 0.02207 0.02203 1.80884 A10 2.00709 0.00009 0.00000 -0.00047 -0.00044 2.00665 A11 1.89063 -0.00012 0.00000 0.00005 -0.00018 1.89045 A12 1.90209 0.00007 0.00000 0.00526 0.00538 1.90747 A13 1.99993 -0.00004 0.00000 -0.00130 -0.00112 1.99880 A14 1.80199 0.00008 0.00000 0.00135 0.00134 1.80333 A15 1.85201 -0.00009 0.00000 -0.00480 -0.00488 1.84714 A16 2.01000 -0.00001 0.00000 0.00011 -0.00031 2.00969 A17 2.19376 0.00002 0.00000 0.00126 0.00082 2.19458 A18 2.07923 -0.00001 0.00000 -0.00237 -0.00279 2.07644 A19 1.95079 0.00014 0.00000 0.00082 0.00013 1.95091 A20 2.13725 0.00003 0.00000 -0.00762 -0.00730 2.12995 A21 2.19495 -0.00017 0.00000 0.00698 0.00731 2.20226 A22 1.96888 -0.00018 0.00000 0.00141 0.00046 1.96935 A23 2.14087 -0.00036 0.00000 0.00440 0.00465 2.14551 A24 2.17332 0.00054 0.00000 -0.00626 -0.00600 2.16733 A25 2.04732 -0.00037 0.00000 0.00041 0.00019 2.04751 A26 1.68662 -0.00003 0.00000 0.00063 0.00046 1.68708 A27 1.85607 0.00022 0.00000 -0.00042 -0.00039 1.85568 A28 1.95405 -0.00001 0.00000 -0.00072 -0.00062 1.95343 A29 2.15508 -0.00006 0.00000 -0.00331 -0.00332 2.15176 A30 2.15567 0.00015 0.00000 0.00092 0.00092 2.15658 A31 1.97243 -0.00009 0.00000 0.00241 0.00240 1.97483 A32 2.16047 -0.00022 0.00000 -0.00197 -0.00234 2.15813 A33 2.15328 0.00009 0.00000 -0.00052 -0.00089 2.15238 A34 1.96937 0.00014 0.00000 0.00304 0.00267 1.97204 D1 -3.12730 -0.00021 0.00000 -0.02259 -0.02264 3.13325 D2 0.87685 0.00016 0.00000 -0.00256 -0.00281 0.87404 D3 -1.03498 -0.00046 0.00000 -0.02537 -0.02540 -1.06038 D4 -0.03650 -0.00001 0.00000 0.01521 0.01516 -0.02134 D5 -2.31554 0.00035 0.00000 0.03524 0.03499 -2.28055 D6 2.05581 -0.00026 0.00000 0.01243 0.01240 2.06821 D7 -0.01337 0.00009 0.00000 0.03890 0.03884 0.02547 D8 3.10672 -0.00008 0.00000 -0.01637 -0.01637 3.09034 D9 -3.10054 -0.00011 0.00000 -0.00143 -0.00162 -3.10215 D10 0.01955 -0.00028 0.00000 -0.05670 -0.05683 -0.03728 D11 -0.75349 -0.00024 0.00000 -0.05985 -0.05977 -0.81327 D12 2.40352 -0.00022 0.00000 -0.02921 -0.02902 2.37449 D13 -3.03214 0.00013 0.00000 -0.04040 -0.04048 -3.07262 D14 0.12487 0.00015 0.00000 -0.00977 -0.00973 0.11514 D15 1.17308 0.00028 0.00000 -0.04752 -0.04764 1.12544 D16 -1.95309 0.00030 0.00000 -0.01689 -0.01689 -1.96998 D17 1.02153 -0.00004 0.00000 -0.00957 -0.00953 1.01200 D18 -0.98982 -0.00007 0.00000 -0.00892 -0.00894 -0.99876 D19 -3.12875 -0.00011 0.00000 -0.01161 -0.01156 -3.14031 D20 1.14309 -0.00014 0.00000 -0.01096 -0.01097 1.13212 D21 -1.00835 -0.00008 0.00000 -0.00548 -0.00530 -1.01365 D22 -3.01970 -0.00011 0.00000 -0.00483 -0.00470 -3.02440 D23 3.11592 -0.00008 0.00000 -0.02480 -0.02468 3.09124 D24 -0.00567 0.00008 0.00000 0.02654 0.02649 0.02082 D25 -0.90451 -0.00017 0.00000 -0.02692 -0.02674 -0.93125 D26 2.25707 -0.00001 0.00000 0.02442 0.02443 2.28151 D27 1.10313 -0.00030 0.00000 -0.02979 -0.02976 1.07337 D28 -2.01847 -0.00013 0.00000 0.02155 0.02141 -1.99706 D29 0.96663 0.00002 0.00000 -0.03723 -0.03727 0.92936 D30 -2.15504 0.00000 0.00000 -0.04624 -0.04622 -2.20126 D31 -3.04983 0.00001 0.00000 -0.03889 -0.03894 -3.08877 D32 0.11168 -0.00001 0.00000 -0.04790 -0.04789 0.06380 D33 -1.07354 0.00004 0.00000 -0.04089 -0.04091 -1.11445 D34 2.08797 0.00001 0.00000 -0.04990 -0.04986 2.03812 D35 -0.90604 0.00007 0.00000 -0.01234 -0.01233 -0.91837 D36 -3.04736 -0.00012 0.00000 -0.01518 -0.01528 -3.06264 D37 1.12643 -0.00008 0.00000 -0.01221 -0.01247 1.11396 D38 -0.14805 0.00025 0.00000 0.07244 0.07242 -0.07563 D39 2.97778 0.00022 0.00000 0.04125 0.04134 3.01912 D40 2.97282 0.00028 0.00000 0.08161 0.08161 3.05444 D41 -0.18452 0.00025 0.00000 0.05042 0.05053 -0.13400 D42 -0.00921 -0.00016 0.00000 -0.05215 -0.05216 -0.06137 D43 3.13591 -0.00025 0.00000 -0.05893 -0.05895 3.07697 D44 -3.12800 -0.00020 0.00000 -0.06235 -0.06233 3.09285 D45 0.01712 -0.00029 0.00000 -0.06913 -0.06912 -0.05200 D46 -0.01234 -0.00050 0.00000 -0.01916 -0.01915 -0.03148 D47 3.11580 0.00041 0.00000 0.03535 0.03535 -3.13204 D48 -3.13668 -0.00047 0.00000 0.01503 0.01504 -3.12164 D49 -0.00854 0.00044 0.00000 0.06954 0.06953 0.06099 D50 -0.09190 -0.00003 0.00000 0.02181 0.02182 -0.07008 D51 1.83902 0.00020 0.00000 0.02144 0.02144 1.86045 Item Value Threshold Converged? Maximum Force 0.003124 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.162633 0.001800 NO RMS Displacement 0.043928 0.001200 NO Predicted change in Energy=-1.926236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759519 -0.631700 -0.223167 2 6 0 0.723220 -0.473915 -0.164785 3 6 0 -0.668851 1.759355 0.036387 4 6 0 -1.478204 0.495535 -0.104374 5 1 0 -1.171267 -1.624066 -0.367754 6 1 0 -2.553805 0.567671 -0.169177 7 1 0 -1.263450 2.692530 0.083907 8 1 0 1.273469 -1.426200 -0.258140 9 6 0 0.314634 1.573869 1.192510 10 6 0 1.129599 0.341631 1.030867 11 8 0 0.143387 1.941340 -1.147666 12 16 0 1.120342 0.648431 -1.623529 13 8 0 0.598634 -0.020431 -2.808968 14 6 0 0.383936 2.434838 2.205986 15 1 0 -0.201999 3.341640 2.255052 16 1 0 1.028081 2.297993 3.063673 17 6 0 2.150613 0.010893 1.819825 18 1 0 2.748150 -0.877595 1.683871 19 1 0 2.442918 0.587739 2.685752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492253 0.000000 3 C 2.406809 2.639285 0.000000 4 C 1.342117 2.406190 1.507351 0.000000 5 H 1.084082 2.225562 3.444313 2.157844 0.000000 6 H 2.158904 3.438577 2.239512 1.079962 2.598953 7 H 3.376202 3.746341 1.107529 2.215481 4.341140 8 H 2.183002 1.103783 3.742608 3.359824 2.455179 9 C 2.832399 2.490504 1.529139 2.461500 3.856050 10 C 2.467538 1.503277 2.496669 2.848350 3.333780 11 O 2.879318 2.671276 1.447354 2.410056 3.879266 12 S 2.670885 1.882897 2.681546 3.013910 3.463046 13 O 2.984057 2.685679 3.587507 3.448813 3.415220 14 C 4.075773 3.767825 2.504356 3.544887 5.051485 15 H 4.715913 4.611952 2.764788 3.910998 5.698845 16 H 4.752045 4.266070 3.512003 4.423442 5.656357 17 C 3.613255 2.492221 3.766583 4.135908 4.300404 18 H 4.000126 2.771431 4.619914 4.790134 4.486448 19 H 4.494936 3.494286 4.251462 4.813368 5.222865 6 7 8 9 10 6 H 0.000000 7 H 2.498818 0.000000 8 H 4.316418 4.849421 0.000000 9 C 3.330851 2.229518 3.467588 0.000000 10 C 3.880549 3.485706 2.192593 1.486172 0.000000 11 O 3.181077 2.015006 3.661785 2.375033 2.877098 12 S 3.952343 3.574373 2.488338 3.071754 2.672084 13 O 4.153580 4.381351 2.989701 4.316743 3.893244 14 C 4.214028 2.698797 4.665919 1.331617 2.513649 15 H 4.370673 2.502378 5.587973 2.126245 3.503119 16 H 5.125938 3.779654 4.996426 2.129463 2.823111 17 C 5.137867 4.675512 2.674426 2.491433 1.332033 18 H 5.799423 5.603447 2.499412 3.488999 2.128998 19 H 5.754847 4.993687 3.753673 2.780615 2.126975 11 12 13 14 15 11 O 0.000000 12 S 1.688935 0.000000 13 O 2.610694 1.457676 0.000000 14 C 3.398291 4.289374 5.587862 0.000000 15 H 3.695757 4.903606 6.130974 1.080749 0.000000 16 H 4.318015 4.969852 6.328303 1.081331 1.804485 17 C 4.069592 3.650287 4.882145 3.024198 4.100986 18 H 4.769569 3.989663 5.053786 4.102965 5.179920 19 H 4.670671 4.508081 5.827796 2.807375 3.842533 16 17 18 19 16 H 0.000000 17 C 2.835148 0.000000 18 H 3.866115 1.079326 0.000000 19 H 2.251567 1.080752 1.801148 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 0.553006 -0.098562 1.713901 2 6 0 0.337300 0.972201 0.697163 3 6 0 -0.403487 -1.454556 -0.029410 4 6 0 0.163889 -1.333847 1.361856 5 1 0 1.013803 0.166981 2.658563 6 1 0 0.286956 -2.227295 1.955931 7 1 0 -0.677218 -2.483259 -0.335125 8 1 0 0.663719 1.972143 1.031685 9 6 0 -1.526027 -0.427382 -0.181352 10 6 0 -1.072629 0.941937 0.176561 11 8 0 0.608948 -1.078518 -0.992947 12 16 0 1.367133 0.415208 -0.777456 13 8 0 2.733098 0.267014 -0.290630 14 6 0 -2.749859 -0.771826 -0.577327 15 1 0 -3.017983 -1.777462 -0.868570 16 1 0 -3.576300 -0.077117 -0.637760 17 6 0 -1.805547 2.041165 0.006738 18 1 0 -1.460904 3.033823 0.253307 19 1 0 -2.822454 2.026098 -0.358907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6685691 0.9796800 0.8663339 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 351.4232248543 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.016183 -0.000072 -0.001801 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337421305801E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9990 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 -0.000495097 -0.002091969 0.002526406 2 6 0.000203693 -0.000798874 -0.001334939 3 6 0.000584408 0.000631834 0.000465212 4 6 -0.000898801 0.001857518 -0.004187300 5 1 0.000005974 0.000108405 -0.000619316 6 1 -0.000216223 -0.000203347 0.001213638 7 1 -0.000168295 0.000174307 -0.000129199 8 1 0.000021022 -0.000632711 0.000019713 9 6 -0.002248409 -0.001866567 -0.000646971 10 6 -0.001195075 0.004958135 -0.002393929 11 8 -0.001586583 0.001566534 -0.000437405 12 16 0.001036259 -0.002083694 -0.001179938 13 8 0.000381420 0.000608881 0.000816888 14 6 0.000506725 0.000105314 0.001571624 15 1 -0.000804536 -0.000030208 0.000704818 16 1 0.000981884 0.000760945 -0.000375082 17 6 0.002253492 -0.003364063 0.004291436 18 1 0.000590108 -0.000190667 0.000061311 19 1 0.001048037 0.000490225 -0.000366967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958135 RMS 0.001537495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006104636 RMS 0.000863209 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 DE= 2.17D-04 DEPred=-1.93D-04 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.71D-01 DXMaxT set to 2.02D-01 ITU= -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00199 0.00422 0.00433 0.00598 0.01260 Eigenvalues --- 0.01573 0.01899 0.02020 0.03064 0.03955 Eigenvalues --- 0.04466 0.04598 0.04845 0.06688 0.07134 Eigenvalues --- 0.07770 0.09058 0.10373 0.12093 0.12829 Eigenvalues --- 0.14565 0.14945 0.15513 0.15944 0.15964 Eigenvalues --- 0.16133 0.16500 0.17151 0.19011 0.20766 Eigenvalues --- 0.21768 0.25168 0.27260 0.28057 0.28111 Eigenvalues --- 0.28748 0.30531 0.30840 0.31331 0.31574 Eigenvalues --- 0.31649 0.32875 0.34317 0.37181 0.37223 Eigenvalues --- 0.37254 0.42161 0.52917 0.65244 0.75049 Eigenvalues --- 0.77788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-1.59201862D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.31073 0.68927 Iteration 1 RMS(Cart)= 0.01701984 RMS(Int)= 0.00042972 Iteration 2 RMS(Cart)= 0.00044033 RMS(Int)= 0.00011467 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81995 0.00121 0.00008 0.00202 0.00208 2.82203 R2 2.53623 0.00165 0.00299 -0.00151 0.00146 2.53769 R3 2.04862 -0.00002 0.00050 -0.00021 0.00028 2.04890 R4 2.08585 0.00055 -0.00059 0.00161 0.00102 2.08687 R5 2.84078 0.00214 0.00283 -0.00055 0.00235 2.84313 R6 3.55816 0.00015 0.01828 -0.01566 0.00261 3.56077 R7 2.84848 0.00037 0.00074 -0.00186 -0.00110 2.84738 R8 2.09293 0.00023 0.00113 -0.00111 0.00002 2.09295 R9 2.88965 0.00137 0.00188 -0.00023 0.00162 2.89127 R10 2.73510 0.00048 0.00176 -0.00026 0.00150 2.73660 R11 2.04083 0.00013 -0.00034 0.00075 0.00041 2.04124 R12 2.80846 0.00065 0.00044 -0.00196 -0.00148 2.80698 R13 2.51639 0.00202 -0.00019 0.00080 0.00060 2.51699 R14 2.51718 0.00610 0.00674 0.00082 0.00757 2.52474 R15 3.19162 0.00213 0.00178 -0.00007 0.00169 3.19332 R16 2.75461 -0.00108 -0.00430 0.00249 -0.00181 2.75280 R17 2.04232 0.00044 0.00012 0.00073 0.00085 2.04317 R18 2.04342 0.00019 -0.00001 0.00076 0.00075 2.04417 R19 2.03963 0.00048 0.00083 -0.00204 -0.00121 2.03842 R20 2.04232 0.00025 0.00030 -0.00192 -0.00162 2.04071 A1 2.02617 -0.00017 0.00210 -0.00141 0.00085 2.02702 A2 2.07077 0.00011 0.00014 0.00005 0.00019 2.07096 A3 2.18616 0.00006 -0.00304 0.00137 -0.00168 2.18448 A4 1.98319 -0.00013 0.00186 -0.00328 -0.00138 1.98180 A5 1.93594 0.00023 0.00936 -0.00576 0.00381 1.93975 A6 1.81551 -0.00011 -0.00384 0.00520 0.00125 1.81677 A7 1.98292 -0.00005 0.00257 -0.00111 0.00140 1.98432 A8 1.92154 0.00012 0.00279 -0.00044 0.00234 1.92388 A9 1.80884 -0.00007 -0.01519 0.00707 -0.00805 1.80079 A10 2.00665 -0.00022 0.00030 0.00009 0.00034 2.00699 A11 1.89045 0.00028 0.00012 0.00083 0.00110 1.89155 A12 1.90747 -0.00031 -0.00371 -0.00145 -0.00517 1.90230 A13 1.99880 0.00012 0.00077 -0.00092 -0.00025 1.99856 A14 1.80333 0.00002 -0.00092 0.00227 0.00134 1.80467 A15 1.84714 0.00008 0.00336 -0.00097 0.00242 1.84956 A16 2.00969 0.00009 0.00021 -0.00007 0.00010 2.00979 A17 2.19458 -0.00008 -0.00057 0.00053 -0.00031 2.19427 A18 2.07644 0.00006 0.00192 0.00091 0.00255 2.07899 A19 1.95091 0.00042 -0.00009 0.00188 0.00219 1.95310 A20 2.12995 0.00095 0.00503 -0.00210 0.00269 2.13265 A21 2.20226 -0.00137 -0.00504 0.00045 -0.00483 2.19743 A22 1.96935 -0.00041 -0.00032 -0.00238 -0.00237 1.96698 A23 2.14551 -0.00102 -0.00320 0.00104 -0.00261 2.14290 A24 2.16733 0.00146 0.00413 0.00230 0.00598 2.17331 A25 2.04751 -0.00030 -0.00013 -0.00084 -0.00088 2.04663 A26 1.68708 0.00019 -0.00032 0.00091 0.00066 1.68773 A27 1.85568 0.00011 0.00027 0.00083 0.00111 1.85679 A28 1.95343 -0.00017 0.00043 -0.00085 -0.00049 1.95295 A29 2.15176 0.00025 0.00229 -0.00207 0.00021 2.15197 A30 2.15658 0.00006 -0.00063 0.00088 0.00024 2.15682 A31 1.97483 -0.00031 -0.00166 0.00116 -0.00050 1.97433 A32 2.15813 0.00019 0.00161 -0.00112 0.00067 2.15880 A33 2.15238 0.00032 0.00062 -0.00046 0.00034 2.15272 A34 1.97204 -0.00048 -0.00184 0.00118 -0.00047 1.97156 D1 3.13325 0.00029 0.01560 0.00101 0.01665 -3.13328 D2 0.87404 0.00026 0.00193 0.01043 0.01253 0.88657 D3 -1.06038 0.00030 0.01751 0.00207 0.01957 -1.04081 D4 -0.02134 -0.00016 -0.01045 0.00131 -0.00911 -0.03045 D5 -2.28055 -0.00019 -0.02412 0.01073 -0.01323 -2.29378 D6 2.06821 -0.00015 -0.00855 0.00237 -0.00619 2.06202 D7 0.02547 -0.00072 -0.02677 -0.00315 -0.02987 -0.00440 D8 3.09034 0.00033 0.01129 0.01807 0.02933 3.11968 D9 -3.10215 -0.00024 0.00111 -0.00346 -0.00223 -3.10439 D10 -0.03728 0.00082 0.03917 0.01775 0.05697 0.01969 D11 -0.81327 0.00051 0.04120 -0.01726 0.02387 -0.78940 D12 2.37449 -0.00018 0.02001 -0.03938 -0.01938 2.35511 D13 -3.07262 0.00053 0.02790 -0.00668 0.02122 -3.05140 D14 0.11514 -0.00016 0.00671 -0.02880 -0.02203 0.09311 D15 1.12544 0.00045 0.03284 -0.01009 0.02279 1.14823 D16 -1.96998 -0.00025 0.01164 -0.03221 -0.02047 -1.99045 D17 1.01200 0.00004 0.00657 -0.00456 0.00197 1.01397 D18 -0.99876 0.00012 0.00616 -0.00422 0.00195 -0.99681 D19 -3.14031 -0.00011 0.00797 -0.00563 0.00230 -3.13801 D20 1.13212 -0.00003 0.00756 -0.00529 0.00228 1.13440 D21 -1.01365 -0.00014 0.00365 -0.00305 0.00047 -1.01317 D22 -3.02440 -0.00007 0.00324 -0.00271 0.00045 -3.02395 D23 3.09124 0.00047 0.01701 0.00270 0.01967 3.11092 D24 0.02082 -0.00051 -0.01826 -0.01697 -0.03522 -0.01440 D25 -0.93125 0.00070 0.01843 0.00224 0.02058 -0.91067 D26 2.28151 -0.00028 -0.01684 -0.01743 -0.03431 2.24720 D27 1.07337 0.00079 0.02052 0.00077 0.02130 1.09467 D28 -1.99706 -0.00019 -0.01475 -0.01889 -0.03359 -2.03065 D29 0.92936 0.00020 0.02569 -0.00912 0.01665 0.94601 D30 -2.20126 -0.00006 0.03185 -0.03053 0.00133 -2.19993 D31 -3.08877 0.00024 0.02684 -0.00903 0.01787 -3.07090 D32 0.06380 -0.00002 0.03301 -0.03044 0.00255 0.06635 D33 -1.11445 0.00037 0.02820 -0.00735 0.02087 -1.09358 D34 2.03812 0.00012 0.03437 -0.02875 0.00555 2.04367 D35 -0.91837 -0.00039 0.00850 -0.00574 0.00272 -0.91565 D36 -3.06264 0.00002 0.01053 -0.00640 0.00418 -3.05846 D37 1.11396 -0.00016 0.00860 -0.00599 0.00274 1.11670 D38 -0.07563 -0.00054 -0.04992 0.01703 -0.03287 -0.10849 D39 3.01912 0.00009 -0.02849 0.03943 0.01100 3.03012 D40 3.05444 -0.00025 -0.05625 0.03949 -0.01680 3.03764 D41 -0.13400 0.00037 -0.03483 0.06190 0.02706 -0.10693 D42 -0.06137 0.00095 0.03595 0.03255 0.06849 0.00713 D43 3.07697 0.00123 0.04063 0.01878 0.05939 3.13636 D44 3.09285 0.00064 0.04296 0.00792 0.05089 -3.13944 D45 -0.05200 0.00093 0.04764 -0.00586 0.04180 -0.01021 D46 -0.03148 0.00056 0.01320 0.00667 0.01991 -0.01158 D47 -3.13204 -0.00061 -0.02436 0.01929 -0.00502 -3.13706 D48 -3.12164 -0.00015 -0.01036 -0.01785 -0.02826 3.13328 D49 0.06099 -0.00132 -0.04793 -0.00523 -0.05320 0.00780 D50 -0.07008 0.00000 -0.01504 0.00646 -0.00862 -0.07870 D51 1.86045 0.00017 -0.01477 0.00758 -0.00721 1.85324 Item Value Threshold Converged? Maximum Force 0.006105 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.091880 0.001800 NO RMS Displacement 0.017020 0.001200 NO Predicted change in Energy=-3.280319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761376 -0.628081 -0.216111 2 6 0 0.723103 -0.474632 -0.162471 3 6 0 -0.664821 1.764563 0.028177 4 6 0 -1.476969 0.504450 -0.123089 5 1 0 -1.176765 -1.618964 -0.361582 6 1 0 -2.554087 0.574996 -0.163404 7 1 0 -1.256317 2.699806 0.074018 8 1 0 1.268962 -1.430530 -0.250949 9 6 0 0.310802 1.572970 1.191078 10 6 0 1.140603 0.352507 1.022902 11 8 0 0.153476 1.942566 -1.153278 12 16 0 1.122204 0.641588 -1.627145 13 8 0 0.594242 -0.026676 -2.808971 14 6 0 0.376976 2.428173 2.210048 15 1 0 -0.250620 3.304857 2.290920 16 1 0 1.054329 2.312153 3.045431 17 6 0 2.153994 0.009732 1.823238 18 1 0 2.743414 -0.884224 1.692891 19 1 0 2.458741 0.594300 2.678566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493352 0.000000 3 C 2.407019 2.641339 0.000000 4 C 1.342890 2.408416 1.506768 0.000000 5 H 1.084232 2.226800 3.444162 2.157751 0.000000 6 H 2.159627 3.441176 2.240781 1.080179 2.598028 7 H 3.376977 3.748478 1.107542 2.215203 4.341411 8 H 2.183439 1.104324 3.745136 3.361641 2.455469 9 C 2.823893 2.488928 1.529995 2.462701 3.848643 10 C 2.472697 1.504519 2.498586 2.861480 3.342708 11 O 2.885040 2.673765 1.448147 2.405788 3.883403 12 S 2.674125 1.884277 2.682279 3.006108 3.463669 13 O 2.987024 2.687235 3.583739 3.433070 3.414903 14 C 4.064822 3.764961 2.507246 3.547020 5.040507 15 H 4.691916 4.609968 2.768407 3.895337 5.668997 16 H 4.751780 4.262220 3.515559 4.440133 5.660318 17 C 3.614572 2.495015 3.774572 4.149316 4.303493 18 H 3.999181 2.773408 4.626381 4.799774 4.486481 19 H 4.499169 3.496648 4.260365 4.831890 5.230483 6 7 8 9 10 6 H 0.000000 7 H 2.501079 0.000000 8 H 4.318044 4.852042 0.000000 9 C 3.322373 2.230122 3.466775 0.000000 10 C 3.886845 3.486463 2.195084 1.485390 0.000000 11 O 3.190767 2.016726 3.665553 2.378520 2.870273 12 S 3.957535 3.575972 2.491811 3.077048 2.665831 13 O 4.156081 4.378345 2.994917 4.317361 3.889158 14 C 4.202223 2.702602 4.662803 1.331935 2.510146 15 H 4.333799 2.508420 5.585169 2.127035 3.501391 16 H 5.131765 3.784000 4.991980 2.130223 2.817495 17 C 5.141235 4.682573 2.675797 2.498139 1.336036 18 H 5.799886 5.609266 2.500195 3.493883 2.132461 19 H 5.762432 5.001848 3.754673 2.789993 2.130064 11 12 13 14 15 11 O 0.000000 12 S 1.689830 0.000000 13 O 2.610270 1.456721 0.000000 14 C 3.405544 4.297825 5.591426 0.000000 15 H 3.725806 4.932432 6.149943 1.081199 0.000000 16 H 4.310138 4.962697 6.321063 1.081727 1.804893 17 C 4.074011 3.656361 4.887895 3.025933 4.105940 18 H 4.774850 3.997382 5.061728 4.103590 5.183654 19 H 4.670663 4.508627 5.828811 2.813600 3.852016 16 17 18 19 16 H 0.000000 17 C 2.829162 0.000000 18 H 3.859948 1.078686 0.000000 19 H 2.248996 1.079896 1.799618 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 0.542956 -0.107522 1.715076 2 6 0 0.332306 0.969846 0.702652 3 6 0 -0.398501 -1.456711 -0.041936 4 6 0 0.177625 -1.345913 1.345923 5 1 0 1.004038 0.151381 2.661613 6 1 0 0.278494 -2.238424 1.945954 7 1 0 -0.670628 -2.483639 -0.355010 8 1 0 0.654640 1.968282 1.047265 9 6 0 -1.525855 -0.431512 -0.179501 10 6 0 -1.071949 0.940629 0.163401 11 8 0 0.612075 -1.069226 -1.004079 12 16 0 1.370172 0.423060 -0.771918 13 8 0 2.733011 0.269478 -0.280880 14 6 0 -2.752644 -0.773845 -0.569178 15 1 0 -3.038207 -1.789141 -0.807127 16 1 0 -3.567012 -0.068950 -0.669477 17 6 0 -1.812397 2.042601 0.013778 18 1 0 -1.471678 3.032354 0.274284 19 1 0 -2.822336 2.031718 -0.368426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6686259 0.9795215 0.8645671 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 351.3292896801 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002482 0.000400 -0.000817 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340388018117E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9990 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 -0.000052085 -0.000806833 -0.000230999 2 6 0.000389114 0.000080105 -0.001329893 3 6 0.000019009 -0.000197513 -0.000222177 4 6 -0.000798931 0.000093624 0.000851593 5 1 0.000157795 0.000100923 0.000024425 6 1 0.000083376 0.000026668 -0.000442179 7 1 0.000024804 0.000159975 -0.000162866 8 1 -0.000109253 -0.000151512 0.000071196 9 6 0.000299390 0.000162522 -0.001851519 10 6 -0.000076685 0.000531234 0.001568315 11 8 -0.001305446 0.001597494 0.000572342 12 16 0.000991876 -0.001936925 -0.000398090 13 8 0.000159841 0.000227500 0.000158332 14 6 -0.000392826 -0.000123527 0.001607795 15 1 0.000268462 0.000416222 0.000052067 16 1 0.000061750 0.000225831 -0.000076675 17 6 -0.000616193 -0.000380023 -0.000261298 18 1 0.000403618 -0.000398179 -0.000101870 19 1 0.000492385 0.000372414 0.000171499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936925 RMS 0.000658228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808496 RMS 0.000335539 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 DE= -2.97D-04 DEPred=-3.28D-04 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 3.4041D-01 5.5428D-01 Trust test= 9.04D-01 RLast= 1.85D-01 DXMaxT set to 3.40D-01 ITU= 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00245 0.00424 0.00503 0.00622 0.01336 Eigenvalues --- 0.01784 0.01937 0.01993 0.03122 0.04056 Eigenvalues --- 0.04414 0.04480 0.04907 0.06627 0.07103 Eigenvalues --- 0.07779 0.09057 0.10450 0.11993 0.12855 Eigenvalues --- 0.14520 0.14989 0.15767 0.15924 0.16003 Eigenvalues --- 0.16102 0.16542 0.17286 0.18543 0.20798 Eigenvalues --- 0.21910 0.24979 0.27156 0.28116 0.28185 Eigenvalues --- 0.28641 0.30328 0.30963 0.31339 0.31563 Eigenvalues --- 0.31644 0.33258 0.34552 0.37023 0.37223 Eigenvalues --- 0.37251 0.40853 0.51814 0.65727 0.75073 Eigenvalues --- 0.77372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-2.08390645D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60858 0.11550 0.27593 Iteration 1 RMS(Cart)= 0.00759491 RMS(Int)= 0.00004518 Iteration 2 RMS(Cart)= 0.00004943 RMS(Int)= 0.00002356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82203 0.00027 -0.00078 0.00121 0.00042 2.82245 R2 2.53769 0.00071 0.00062 -0.00099 -0.00039 2.53731 R3 2.04890 -0.00016 0.00009 -0.00070 -0.00061 2.04829 R4 2.08687 0.00007 -0.00063 0.00089 0.00025 2.08712 R5 2.84313 0.00096 0.00021 0.00204 0.00226 2.84539 R6 3.56077 -0.00032 0.00630 -0.00759 -0.00129 3.55948 R7 2.84738 0.00056 0.00073 0.00009 0.00080 2.84818 R8 2.09295 0.00012 0.00044 -0.00057 -0.00013 2.09282 R9 2.89127 0.00047 0.00012 0.00059 0.00072 2.89199 R10 2.73660 -0.00023 0.00012 -0.00103 -0.00091 2.73569 R11 2.04124 -0.00006 -0.00030 0.00017 -0.00013 2.04111 R12 2.80698 0.00043 0.00075 0.00058 0.00135 2.80833 R13 2.51699 0.00154 -0.00031 0.00199 0.00167 2.51867 R14 2.52474 0.00020 -0.00026 0.00022 -0.00004 2.52470 R15 3.19332 0.00181 0.00005 0.00246 0.00253 3.19584 R16 2.75280 -0.00029 -0.00101 -0.00078 -0.00179 2.75101 R17 2.04317 0.00019 -0.00028 0.00095 0.00066 2.04383 R18 2.04417 -0.00004 -0.00030 0.00070 0.00040 2.04457 R19 2.03842 0.00056 0.00081 -0.00043 0.00038 2.03880 R20 2.04071 0.00048 0.00075 -0.00038 0.00038 2.04109 A1 2.02702 0.00001 0.00051 -0.00071 -0.00018 2.02684 A2 2.07096 -0.00012 -0.00002 -0.00073 -0.00074 2.07022 A3 2.18448 0.00011 -0.00056 0.00122 0.00067 2.18515 A4 1.98180 -0.00012 0.00129 -0.00352 -0.00224 1.97957 A5 1.93975 -0.00004 0.00226 -0.00177 0.00054 1.94029 A6 1.81677 0.00021 -0.00203 0.00351 0.00147 1.81823 A7 1.98432 0.00005 0.00048 -0.00147 -0.00099 1.98333 A8 1.92388 -0.00006 0.00020 0.00156 0.00176 1.92564 A9 1.80079 -0.00002 -0.00293 0.00292 -0.00002 1.80077 A10 2.00699 0.00001 -0.00001 0.00017 0.00014 2.00714 A11 1.89155 0.00007 -0.00038 0.00093 0.00059 1.89214 A12 1.90230 0.00010 0.00054 -0.00092 -0.00039 1.90191 A13 1.99856 0.00003 0.00041 0.00129 0.00167 2.00023 A14 1.80467 -0.00015 -0.00090 -0.00140 -0.00229 1.80238 A15 1.84956 -0.00007 0.00040 -0.00038 0.00002 1.84958 A16 2.00979 -0.00004 0.00005 -0.00021 -0.00012 2.00968 A17 2.19427 0.00000 -0.00011 -0.00009 -0.00016 2.19412 A18 2.07899 0.00003 -0.00023 0.00025 0.00006 2.07905 A19 1.95310 0.00004 -0.00089 0.00067 -0.00018 1.95292 A20 2.13265 0.00052 0.00096 0.00187 0.00274 2.13539 A21 2.19743 -0.00056 -0.00013 -0.00248 -0.00269 2.19474 A22 1.96698 -0.00003 0.00080 -0.00188 -0.00096 1.96602 A23 2.14290 -0.00070 -0.00026 -0.00217 -0.00243 2.14047 A24 2.17331 0.00072 -0.00069 0.00406 0.00336 2.17667 A25 2.04663 -0.00015 0.00029 0.00051 0.00082 2.04745 A26 1.68773 -0.00006 -0.00038 -0.00092 -0.00128 1.68645 A27 1.85679 0.00015 -0.00032 0.00100 0.00067 1.85746 A28 1.95295 -0.00004 0.00036 -0.00045 -0.00010 1.95285 A29 2.15197 0.00026 0.00083 0.00024 0.00105 2.15303 A30 2.15682 0.00001 -0.00035 0.00007 -0.00029 2.15653 A31 1.97433 -0.00027 -0.00047 -0.00022 -0.00070 1.97363 A32 2.15880 -0.00004 0.00038 -0.00083 -0.00041 2.15839 A33 2.15272 0.00017 0.00011 0.00100 0.00114 2.15387 A34 1.97156 -0.00012 -0.00055 -0.00014 -0.00066 1.97090 D1 -3.13328 -0.00010 -0.00027 -0.00231 -0.00258 -3.13587 D2 0.88657 -0.00003 -0.00413 0.00435 0.00024 0.88682 D3 -1.04081 -0.00010 -0.00065 -0.00005 -0.00070 -1.04151 D4 -0.03045 -0.00009 -0.00062 -0.00825 -0.00887 -0.03932 D5 -2.29378 -0.00002 -0.00448 -0.00159 -0.00604 -2.29982 D6 2.06202 -0.00009 -0.00100 -0.00599 -0.00698 2.05504 D7 -0.00440 0.00002 0.00098 -0.00060 0.00038 -0.00402 D8 3.11968 -0.00019 -0.00696 -0.00360 -0.01056 3.10912 D9 -3.10439 0.00001 0.00132 0.00583 0.00716 -3.09722 D10 0.01969 -0.00020 -0.00662 0.00283 -0.00378 0.01591 D11 -0.78940 -0.00014 0.00715 -0.00780 -0.00066 -0.79006 D12 2.35511 -0.00001 0.01560 -0.01165 0.00391 2.35902 D13 -3.05140 0.00001 0.00286 -0.00005 0.00282 -3.04858 D14 0.09311 0.00015 0.01131 -0.00390 0.00740 0.10051 D15 1.14823 0.00007 0.00423 -0.00302 0.00122 1.14945 D16 -1.99045 0.00021 0.01267 -0.00687 0.00579 -1.98465 D17 1.01397 -0.00001 0.00186 -0.00300 -0.00114 1.01282 D18 -0.99681 0.00002 0.00170 -0.00244 -0.00073 -0.99754 D19 -3.13801 -0.00006 0.00229 -0.00429 -0.00200 -3.14001 D20 1.13440 -0.00003 0.00213 -0.00373 -0.00159 1.13281 D21 -1.01317 -0.00005 0.00128 -0.00355 -0.00229 -1.01547 D22 -3.02395 -0.00001 0.00112 -0.00299 -0.00188 -3.02583 D23 3.11092 -0.00015 -0.00089 -0.00268 -0.00358 3.10734 D24 -0.01440 0.00005 0.00648 0.00011 0.00660 -0.00780 D25 -0.91067 -0.00003 -0.00068 0.00005 -0.00065 -0.91132 D26 2.24720 0.00016 0.00669 0.00284 0.00952 2.25672 D27 1.09467 -0.00003 -0.00013 -0.00039 -0.00051 1.09416 D28 -2.03065 0.00016 0.00724 0.00240 0.00966 -2.02099 D29 0.94601 -0.00011 0.00377 -0.00395 -0.00018 0.94582 D30 -2.19993 0.00006 0.01223 0.00850 0.02076 -2.17917 D31 -3.07090 -0.00001 0.00375 -0.00186 0.00189 -3.06901 D32 0.06635 0.00016 0.01221 0.01059 0.02283 0.08918 D33 -1.09358 -0.00022 0.00312 -0.00315 -0.00003 -1.09361 D34 2.04367 -0.00004 0.01158 0.00931 0.02091 2.06458 D35 -0.91565 -0.00001 0.00234 -0.00390 -0.00157 -0.91721 D36 -3.05846 0.00001 0.00258 -0.00285 -0.00025 -3.05871 D37 1.11670 0.00007 0.00237 -0.00346 -0.00106 1.11564 D38 -0.10849 0.00016 -0.00712 0.00776 0.00063 -0.10786 D39 3.03012 0.00002 -0.01571 0.01168 -0.00406 3.02606 D40 3.03764 -0.00003 -0.01594 -0.00527 -0.02118 3.01645 D41 -0.10693 -0.00017 -0.02454 -0.00135 -0.02588 -0.13281 D42 0.00713 -0.00043 -0.01242 -0.01250 -0.02491 -0.01778 D43 3.13636 0.00007 -0.00698 -0.00248 -0.00945 3.12691 D44 -3.13944 -0.00022 -0.00272 0.00177 -0.00096 -3.14040 D45 -0.01021 0.00027 0.00271 0.01180 0.01450 0.00429 D46 -0.01158 0.00002 -0.00251 -0.00179 -0.00431 -0.01589 D47 -3.13706 -0.00042 -0.00779 -0.00404 -0.01184 3.13429 D48 3.13328 0.00017 0.00691 -0.00609 0.00083 3.13411 D49 0.00780 -0.00027 0.00164 -0.00834 -0.00669 0.00110 D50 -0.07870 0.00006 -0.00265 0.00479 0.00215 -0.07655 D51 1.85324 0.00019 -0.00309 0.00535 0.00226 1.85550 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.031994 0.001800 NO RMS Displacement 0.007593 0.001200 NO Predicted change in Energy=-3.278621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763539 -0.626372 -0.212174 2 6 0 0.721388 -0.474528 -0.160231 3 6 0 -0.663001 1.766878 0.025577 4 6 0 -1.477395 0.507191 -0.121338 5 1 0 -1.179242 -1.616314 -0.360707 6 1 0 -2.553949 0.579953 -0.170063 7 1 0 -1.252710 2.703414 0.066075 8 1 0 1.263888 -1.432879 -0.244394 9 6 0 0.313706 1.578122 1.188530 10 6 0 1.142058 0.355362 1.023615 11 8 0 0.154116 1.939611 -1.156886 12 16 0 1.123176 0.636007 -1.627613 13 8 0 0.595816 -0.034069 -2.807514 14 6 0 0.368429 2.422725 2.218122 15 1 0 -0.255031 3.302764 2.299224 16 1 0 1.041543 2.301064 3.056402 17 6 0 2.159294 0.012517 1.818989 18 1 0 2.745671 -0.883503 1.687448 19 1 0 2.475672 0.601614 2.667209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493574 0.000000 3 C 2.407131 2.641015 0.000000 4 C 1.342685 2.408304 1.507194 0.000000 5 H 1.083908 2.226266 3.444083 2.157653 0.000000 6 H 2.159296 3.440909 2.241149 1.080110 2.598029 7 H 3.377008 3.748012 1.107473 2.215627 4.341381 8 H 2.182190 1.104457 3.744894 3.360601 2.452766 9 C 2.825282 2.489725 1.530374 2.463876 3.851421 10 C 2.474323 1.505713 2.499339 2.862778 3.345487 11 O 2.884239 2.672674 1.447665 2.405413 3.880251 12 S 2.675212 1.883595 2.683717 3.008060 3.461088 13 O 2.989056 2.686611 3.585308 3.436089 3.411920 14 C 4.060133 3.764999 2.510227 3.542514 5.035820 15 H 4.690822 4.611968 2.773960 3.894679 5.668044 16 H 4.744659 4.260650 3.518057 4.434079 5.652820 17 C 3.616180 2.494414 3.776170 4.151515 4.306970 18 H 3.998655 2.771083 4.626595 4.800002 4.487415 19 H 4.504585 3.497144 4.264660 4.838558 5.238881 6 7 8 9 10 6 H 0.000000 7 H 2.501613 0.000000 8 H 4.316583 4.851657 0.000000 9 C 3.326493 2.231557 3.467310 0.000000 10 C 3.890472 3.487857 2.195562 1.486104 0.000000 11 O 3.186864 2.014494 3.665777 2.378470 2.870620 12 S 3.955861 3.575973 2.492665 3.077902 2.666107 13 O 4.153816 4.378170 2.995425 4.318230 3.889419 14 C 4.199944 2.708908 4.661707 1.332820 2.509849 15 H 4.335447 2.518241 5.586002 2.128731 3.502316 16 H 5.128339 3.790453 4.988689 2.131042 2.815685 17 C 5.147132 4.685660 2.673663 2.500959 1.336014 18 H 5.803277 5.610871 2.495899 3.496137 2.132378 19 H 5.774744 5.008422 3.753001 2.795381 2.130861 11 12 13 14 15 11 O 0.000000 12 S 1.691167 0.000000 13 O 2.610571 1.455773 0.000000 14 C 3.416139 4.307166 5.598621 0.000000 15 H 3.737684 4.942782 6.159315 1.081549 0.000000 16 H 4.320876 4.971828 6.327482 1.081941 1.804944 17 C 4.073115 3.652581 4.883765 3.029127 4.109175 18 H 4.772459 3.991370 5.054513 4.106585 5.186840 19 H 4.669428 4.502879 5.823276 2.821098 3.858544 16 17 18 19 16 H 0.000000 17 C 2.831609 0.000000 18 H 3.862584 1.078885 0.000000 19 H 2.257505 1.080096 1.799556 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 0.538727 -0.120051 1.714926 2 6 0 0.332596 0.963699 0.708069 3 6 0 -0.400531 -1.456695 -0.052969 4 6 0 0.171977 -1.355323 1.337567 5 1 0 1.003247 0.132071 2.661241 6 1 0 0.278085 -2.252836 1.929047 7 1 0 -0.670628 -2.481510 -0.374368 8 1 0 0.654275 1.959086 1.062400 9 6 0 -1.526378 -0.428975 -0.188262 10 6 0 -1.071405 0.941080 0.164522 11 8 0 0.613437 -1.065007 -1.009099 12 16 0 1.372952 0.426560 -0.767421 13 8 0 2.734144 0.269161 -0.275832 14 6 0 -2.760189 -0.767775 -0.561538 15 1 0 -3.049776 -1.779983 -0.809174 16 1 0 -3.573635 -0.060008 -0.650801 17 6 0 -1.804737 2.047993 0.016538 18 1 0 -1.459598 3.034378 0.284709 19 1 0 -2.810200 2.046901 -0.377989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6687896 0.9792701 0.8633429 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 351.2744457853 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002516 0.000348 0.000903 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340673662264E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9990 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 0.000334201 -0.000625178 -0.000612169 2 6 0.000266288 -0.000035168 -0.000394152 3 6 0.000609006 -0.000034731 -0.000038750 4 6 -0.000685563 0.000487303 0.000365938 5 1 0.000030309 -0.000060920 0.000230196 6 1 0.000034064 0.000037292 -0.000066739 7 1 -0.000035036 0.000163347 0.000126089 8 1 -0.000002426 -0.000036859 -0.000013295 9 6 -0.000664984 -0.000588600 -0.000001324 10 6 -0.000114893 0.000735637 0.000552726 11 8 -0.000900383 0.001326103 0.000073538 12 16 0.000925235 -0.001271130 0.000542339 13 8 -0.000152319 -0.000130199 -0.000505921 14 6 0.000364371 0.000074806 -0.000046910 15 1 0.000065051 -0.000059050 0.000118188 16 1 -0.000142011 0.000091330 -0.000132694 17 6 -0.000393427 0.000108018 -0.000394508 18 1 0.000283446 -0.000381738 -0.000027397 19 1 0.000179072 0.000199736 0.000224844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326103 RMS 0.000431130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001368318 RMS 0.000208372 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 24 DE= -2.86D-05 DEPred=-3.28D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 5.7250D-01 2.0061D-01 Trust test= 8.71D-01 RLast= 6.69D-02 DXMaxT set to 3.40D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00244 0.00437 0.00594 0.00686 0.01467 Eigenvalues --- 0.01892 0.01969 0.02052 0.03049 0.04015 Eigenvalues --- 0.04446 0.04472 0.04946 0.06645 0.07150 Eigenvalues --- 0.07781 0.09069 0.10470 0.12116 0.12884 Eigenvalues --- 0.14051 0.14958 0.15503 0.15891 0.15985 Eigenvalues --- 0.16110 0.16459 0.16875 0.18054 0.20805 Eigenvalues --- 0.21940 0.24779 0.27436 0.28109 0.28383 Eigenvalues --- 0.28893 0.29944 0.30947 0.31383 0.31412 Eigenvalues --- 0.31616 0.33123 0.34783 0.36615 0.37235 Eigenvalues --- 0.37254 0.40095 0.51005 0.64109 0.74732 Eigenvalues --- 0.76537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-7.84340390D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88516 0.08456 0.00893 0.02135 Iteration 1 RMS(Cart)= 0.00340215 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82245 0.00010 -0.00011 0.00040 0.00030 2.82274 R2 2.53731 0.00084 0.00009 0.00044 0.00053 2.53784 R3 2.04829 0.00001 0.00008 -0.00048 -0.00040 2.04789 R4 2.08712 0.00003 -0.00008 0.00024 0.00017 2.08729 R5 2.84539 0.00035 -0.00024 0.00178 0.00153 2.84692 R6 3.55948 -0.00037 0.00064 -0.00238 -0.00174 3.55774 R7 2.84818 0.00023 -0.00004 0.00065 0.00061 2.84880 R8 2.09282 0.00016 0.00005 0.00022 0.00027 2.09309 R9 2.89199 -0.00011 -0.00007 -0.00006 -0.00014 2.89185 R10 2.73569 0.00007 0.00011 -0.00031 -0.00019 2.73550 R11 2.04111 -0.00003 -0.00001 -0.00023 -0.00024 2.04087 R12 2.80833 -0.00020 -0.00010 -0.00085 -0.00094 2.80739 R13 2.51867 0.00003 -0.00022 0.00033 0.00011 2.51878 R14 2.52470 -0.00005 -0.00002 -0.00002 -0.00004 2.52466 R15 3.19584 0.00137 -0.00029 0.00323 0.00294 3.19878 R16 2.75101 0.00053 0.00013 0.00026 0.00039 2.75140 R17 2.04383 -0.00008 -0.00010 0.00011 0.00002 2.04385 R18 2.04457 -0.00020 -0.00007 -0.00028 -0.00035 2.04422 R19 2.03880 0.00047 0.00002 0.00111 0.00113 2.03992 R20 2.04109 0.00034 0.00001 0.00085 0.00087 2.04195 A1 2.02684 -0.00004 0.00006 -0.00022 -0.00016 2.02668 A2 2.07022 -0.00003 0.00008 -0.00031 -0.00022 2.06999 A3 2.18515 0.00008 -0.00012 0.00068 0.00055 2.18570 A4 1.97957 -0.00002 0.00036 -0.00109 -0.00074 1.97883 A5 1.94029 -0.00010 0.00011 -0.00019 -0.00008 1.94021 A6 1.81823 0.00013 -0.00033 0.00133 0.00101 1.81924 A7 1.98333 0.00011 0.00015 -0.00008 0.00008 1.98341 A8 1.92564 -0.00008 -0.00019 0.00030 0.00012 1.92576 A9 1.80077 -0.00005 -0.00022 -0.00002 -0.00024 1.80053 A10 2.00714 0.00003 -0.00002 0.00023 0.00021 2.00735 A11 1.89214 -0.00009 -0.00010 0.00080 0.00071 1.89284 A12 1.90191 0.00013 0.00009 -0.00016 -0.00007 1.90183 A13 2.00023 -0.00002 -0.00016 -0.00088 -0.00104 1.99918 A14 1.80238 -0.00005 0.00019 -0.00034 -0.00014 1.80224 A15 1.84958 0.00002 0.00003 0.00031 0.00034 1.84992 A16 2.00968 -0.00007 0.00002 -0.00035 -0.00034 2.00934 A17 2.19412 0.00007 0.00001 0.00013 0.00014 2.19426 A18 2.07905 0.00000 -0.00002 0.00022 0.00020 2.07925 A19 1.95292 0.00020 -0.00005 0.00061 0.00056 1.95349 A20 2.13539 0.00010 -0.00024 0.00124 0.00099 2.13638 A21 2.19474 -0.00030 0.00030 -0.00173 -0.00145 2.19329 A22 1.96602 0.00009 0.00017 -0.00066 -0.00048 1.96554 A23 2.14047 -0.00027 0.00026 -0.00177 -0.00152 2.13895 A24 2.17667 0.00018 -0.00044 0.00238 0.00193 2.17860 A25 2.04745 -0.00032 -0.00007 -0.00129 -0.00135 2.04610 A26 1.68645 0.00009 0.00012 0.00026 0.00037 1.68683 A27 1.85746 0.00015 -0.00010 0.00122 0.00112 1.85858 A28 1.95285 0.00000 0.00004 -0.00074 -0.00071 1.95214 A29 2.15303 0.00011 -0.00006 0.00076 0.00070 2.15373 A30 2.15653 0.00002 0.00001 0.00008 0.00009 2.15661 A31 1.97363 -0.00013 0.00004 -0.00083 -0.00079 1.97284 A32 2.15839 0.00003 0.00008 -0.00013 -0.00005 2.15834 A33 2.15387 0.00003 -0.00012 0.00028 0.00016 2.15403 A34 1.97090 -0.00005 0.00003 -0.00015 -0.00011 1.97079 D1 -3.13587 -0.00011 0.00028 0.00002 0.00030 -3.13557 D2 0.88682 -0.00016 -0.00035 0.00124 0.00089 0.88771 D3 -1.04151 -0.00013 0.00003 0.00066 0.00069 -1.04082 D4 -0.03932 0.00007 0.00097 0.00343 0.00440 -0.03492 D5 -2.29982 0.00002 0.00035 0.00465 0.00500 -2.29482 D6 2.05504 0.00005 0.00072 0.00407 0.00479 2.05983 D7 -0.00402 0.00005 0.00003 -0.00109 -0.00105 -0.00507 D8 3.10912 0.00006 0.00067 -0.00145 -0.00077 3.10834 D9 -3.09722 -0.00014 -0.00072 -0.00472 -0.00544 -3.10266 D10 0.01591 -0.00012 -0.00008 -0.00508 -0.00516 0.01076 D11 -0.79006 0.00002 0.00063 -0.00163 -0.00100 -0.79106 D12 2.35902 0.00005 0.00076 0.00553 0.00628 2.36530 D13 -3.04858 0.00003 -0.00010 0.00012 0.00002 -3.04855 D14 0.10051 0.00006 0.00002 0.00729 0.00730 0.10781 D15 1.14945 0.00010 0.00019 -0.00019 0.00000 1.14945 D16 -1.98465 0.00013 0.00031 0.00697 0.00728 -1.97738 D17 1.01282 0.00006 0.00028 -0.00127 -0.00100 1.01182 D18 -0.99754 -0.00001 0.00022 -0.00090 -0.00068 -0.99822 D19 -3.14001 0.00008 0.00041 -0.00162 -0.00121 -3.14123 D20 1.13281 0.00001 0.00035 -0.00124 -0.00089 1.13191 D21 -1.01547 0.00015 0.00036 -0.00157 -0.00121 -1.01667 D22 -3.02583 0.00008 0.00030 -0.00119 -0.00089 -3.02672 D23 3.10734 0.00008 0.00034 0.00129 0.00163 3.10897 D24 -0.00780 0.00006 -0.00026 0.00163 0.00137 -0.00643 D25 -0.91132 -0.00001 0.00002 0.00097 0.00099 -0.91033 D26 2.25672 -0.00002 -0.00058 0.00131 0.00073 2.25745 D27 1.09416 0.00004 0.00005 0.00169 0.00173 1.09589 D28 -2.02099 0.00003 -0.00055 0.00202 0.00147 -2.01952 D29 0.94582 0.00010 0.00031 -0.00108 -0.00076 0.94506 D30 -2.17917 -0.00004 -0.00144 -0.00827 -0.00972 -2.18889 D31 -3.06901 0.00004 0.00007 -0.00078 -0.00070 -3.06972 D32 0.08918 -0.00010 -0.00168 -0.00798 -0.00966 0.07952 D33 -1.09361 -0.00003 0.00024 -0.00144 -0.00120 -1.09481 D34 2.06458 -0.00016 -0.00151 -0.00864 -0.01015 2.05443 D35 -0.91721 -0.00007 0.00036 -0.00247 -0.00211 -0.91933 D36 -3.05871 -0.00014 0.00023 -0.00247 -0.00225 -3.06096 D37 1.11564 -0.00010 0.00030 -0.00146 -0.00115 1.11449 D38 -0.10786 -0.00007 -0.00062 0.00161 0.00099 -0.10687 D39 3.02606 -0.00010 -0.00075 -0.00575 -0.00650 3.01955 D40 3.01645 0.00007 0.00120 0.00913 0.01032 3.02678 D41 -0.13281 0.00004 0.00107 0.00177 0.00283 -0.12998 D42 -0.01778 0.00012 0.00190 0.00552 0.00742 -0.01037 D43 3.12691 0.00009 0.00055 0.00592 0.00647 3.13338 D44 -3.14040 -0.00004 -0.00010 -0.00273 -0.00283 3.13995 D45 0.00429 -0.00007 -0.00145 -0.00233 -0.00378 0.00051 D46 -0.01589 -0.00001 0.00030 -0.00654 -0.00624 -0.02213 D47 3.13429 -0.00009 0.00076 -0.00699 -0.00623 3.12805 D48 3.13411 0.00002 0.00044 0.00152 0.00196 3.13607 D49 0.00110 -0.00005 0.00089 0.00107 0.00196 0.00307 D50 -0.07655 0.00002 -0.00045 0.00226 0.00181 -0.07475 D51 1.85550 0.00023 -0.00050 0.00353 0.00303 1.85854 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.012198 0.001800 NO RMS Displacement 0.003403 0.001200 NO Predicted change in Energy=-1.043280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764971 -0.627691 -0.214196 2 6 0 0.719931 -0.475039 -0.159420 3 6 0 -0.665414 1.765529 0.026849 4 6 0 -1.479593 0.505764 -0.123860 5 1 0 -1.179629 -1.618204 -0.360282 6 1 0 -2.555911 0.578354 -0.175141 7 1 0 -1.255198 2.702131 0.068605 8 1 0 1.262464 -1.433470 -0.243609 9 6 0 0.309504 1.575776 1.191045 10 6 0 1.138159 0.353695 1.027130 11 8 0 0.153025 1.940887 -1.154187 12 16 0 1.125299 0.637112 -1.623406 13 8 0 0.602270 -0.030539 -2.806859 14 6 0 0.370595 2.424314 2.217117 15 1 0 -0.250726 3.305849 2.298494 16 1 0 1.046843 2.304453 3.052889 17 6 0 2.158916 0.012234 1.818547 18 1 0 2.745934 -0.883782 1.684955 19 1 0 2.478390 0.602183 2.665599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493732 0.000000 3 C 2.407387 2.640837 0.000000 4 C 1.342968 2.408556 1.507518 0.000000 5 H 1.083696 2.226094 3.444406 2.158034 0.000000 6 H 2.159522 3.441079 2.241465 1.079981 2.598710 7 H 3.377575 3.748005 1.107616 2.216173 4.342228 8 H 2.181888 1.104545 3.744790 3.360631 2.451847 9 C 2.825680 2.489589 1.530302 2.464705 3.850408 10 C 2.475058 1.506525 2.499343 2.863657 3.344464 11 O 2.885116 2.673508 1.447563 2.405535 3.882445 12 S 2.675578 1.882673 2.683899 3.008546 3.463326 13 O 2.991294 2.687072 3.586472 3.438060 3.417834 14 C 4.063930 3.765131 2.510894 3.547423 5.038663 15 H 4.695828 4.612877 2.775775 3.901076 5.672587 16 H 4.749103 4.260443 3.518406 4.439583 5.656336 17 C 3.618103 2.494087 3.776383 4.153946 4.307146 18 H 3.999851 2.770104 4.626603 4.801846 4.486915 19 H 4.508348 3.497616 4.266131 4.843140 5.240913 6 7 8 9 10 6 H 0.000000 7 H 2.502338 0.000000 8 H 4.316493 4.851731 0.000000 9 C 3.327450 2.230883 3.467265 0.000000 10 C 3.891283 3.487418 2.196404 1.485605 0.000000 11 O 3.186435 2.014399 3.666919 2.378635 2.871901 12 S 3.956290 3.576866 2.491980 3.076970 2.665677 13 O 4.155816 4.380179 2.995717 4.318472 3.890281 14 C 4.206532 2.708595 4.661877 1.332881 2.508523 15 H 4.344189 2.519096 5.586876 2.129191 3.501512 16 H 5.136091 3.789919 4.988533 2.130986 2.813804 17 C 5.150232 4.685511 2.673234 2.501749 1.335994 18 H 5.805804 5.610740 2.494434 3.497079 2.132843 19 H 5.780533 5.009375 3.753112 2.797545 2.131324 11 12 13 14 15 11 O 0.000000 12 S 1.692723 0.000000 13 O 2.611450 1.455980 0.000000 14 C 3.412730 4.302706 5.596455 0.000000 15 H 3.734587 4.939322 6.158224 1.081557 0.000000 16 H 4.316315 4.965270 6.323486 1.081755 1.804326 17 C 4.071910 3.647722 4.880508 3.029039 4.109090 18 H 4.771022 3.985577 5.049724 4.107180 5.187428 19 H 4.667999 4.497514 5.819618 2.822073 3.859100 16 17 18 19 16 H 0.000000 17 C 2.831002 0.000000 18 H 3.863028 1.079482 0.000000 19 H 2.257663 1.080555 1.800370 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 0.542169 -0.123667 1.715841 2 6 0 0.333668 0.961622 0.710898 3 6 0 -0.400812 -1.457381 -0.052635 4 6 0 0.175355 -1.358756 1.336938 5 1 0 1.004567 0.128194 2.663022 6 1 0 0.283465 -2.257285 1.926275 7 1 0 -0.672643 -2.481492 -0.375308 8 1 0 0.655899 1.956356 1.066836 9 6 0 -1.526887 -0.429527 -0.184139 10 6 0 -1.072391 0.939690 0.170402 11 8 0 0.611133 -1.065066 -1.010494 12 16 0 1.369784 0.428552 -0.767871 13 8 0 2.733234 0.271190 -0.281948 14 6 0 -2.759152 -0.764896 -0.565745 15 1 0 -3.050118 -1.775744 -0.817321 16 1 0 -3.570611 -0.055498 -0.657843 17 6 0 -1.802057 2.048659 0.019883 18 1 0 -1.454510 3.034689 0.288652 19 1 0 -2.806886 2.050487 -0.377502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6665076 0.9797052 0.8638933 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 351.2533023870 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000815 -0.000489 0.000053 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340798349528E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9990 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 0.000230139 -0.000193774 -0.000311116 2 6 0.000057124 -0.000072180 0.000030943 3 6 0.000335173 -0.000115234 -0.000079864 4 6 -0.000279976 0.000274595 0.000372625 5 1 -0.000030328 -0.000082118 0.000041573 6 1 0.000004252 0.000041535 -0.000039480 7 1 -0.000069914 0.000086588 0.000097890 8 1 0.000018991 0.000010234 0.000017385 9 6 -0.000245655 -0.000165317 -0.000037509 10 6 0.000176647 0.000328821 -0.000212932 11 8 -0.000700808 0.000902850 0.000118589 12 16 0.000736210 -0.000926697 0.000349000 13 8 -0.000123751 -0.000046622 -0.000284347 14 6 0.000081025 0.000052855 -0.000028032 15 1 0.000053817 -0.000063332 0.000039556 16 1 -0.000106490 0.000017752 -0.000033253 17 6 -0.000299722 0.000039612 -0.000126583 18 1 0.000124382 -0.000107628 0.000000069 19 1 0.000038883 0.000018058 0.000085486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926697 RMS 0.000266452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991742 RMS 0.000128849 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 24 25 DE= -1.25D-05 DEPred=-1.04D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.7250D-01 9.5177D-02 Trust test= 1.20D+00 RLast= 3.17D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00240 0.00441 0.00600 0.00889 0.01480 Eigenvalues --- 0.01752 0.01960 0.02191 0.02634 0.04007 Eigenvalues --- 0.04459 0.04502 0.05133 0.06707 0.07120 Eigenvalues --- 0.07812 0.09061 0.10349 0.11891 0.12585 Eigenvalues --- 0.13073 0.14815 0.15561 0.15949 0.15986 Eigenvalues --- 0.16132 0.16335 0.16960 0.18027 0.20829 Eigenvalues --- 0.22011 0.24445 0.27286 0.27579 0.28263 Eigenvalues --- 0.29039 0.29685 0.30993 0.31128 0.31473 Eigenvalues --- 0.31610 0.32800 0.34068 0.36368 0.37235 Eigenvalues --- 0.37255 0.39334 0.48608 0.59566 0.76219 Eigenvalues --- 0.77089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.71695709D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29448 -0.14077 -0.07707 -0.01846 -0.05819 Iteration 1 RMS(Cart)= 0.00256883 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82274 0.00003 0.00030 0.00031 0.00061 2.82336 R2 2.53784 0.00042 -0.00004 0.00103 0.00099 2.53884 R3 2.04789 0.00008 -0.00023 0.00006 -0.00017 2.04772 R4 2.08729 0.00000 0.00022 0.00009 0.00030 2.08759 R5 2.84692 -0.00006 0.00074 0.00037 0.00111 2.84803 R6 3.55774 -0.00027 -0.00205 -0.00092 -0.00298 3.55476 R7 2.84880 0.00002 0.00016 -0.00002 0.00014 2.84894 R8 2.09309 0.00011 -0.00003 0.00051 0.00047 2.09356 R9 2.89185 -0.00016 0.00004 -0.00102 -0.00099 2.89086 R10 2.73550 -0.00003 -0.00023 0.00010 -0.00014 2.73536 R11 2.04087 0.00000 -0.00003 -0.00017 -0.00020 2.04067 R12 2.80739 -0.00001 -0.00022 -0.00048 -0.00070 2.80668 R13 2.51878 -0.00001 0.00035 0.00004 0.00040 2.51918 R14 2.52466 -0.00012 -0.00001 -0.00049 -0.00050 2.52417 R15 3.19878 0.00099 0.00123 0.00310 0.00433 3.20311 R16 2.75140 0.00030 0.00006 0.00028 0.00035 2.75175 R17 2.04385 -0.00008 0.00016 -0.00019 -0.00003 2.04381 R18 2.04422 -0.00009 0.00002 -0.00034 -0.00032 2.04390 R19 2.03992 0.00016 0.00023 0.00079 0.00102 2.04094 R20 2.04195 0.00009 0.00016 0.00044 0.00060 2.04255 A1 2.02668 0.00000 -0.00019 0.00023 0.00003 2.02671 A2 2.06999 0.00000 -0.00018 -0.00014 -0.00032 2.06967 A3 2.18570 0.00001 0.00039 0.00013 0.00051 2.18621 A4 1.97883 0.00002 -0.00082 0.00018 -0.00065 1.97819 A5 1.94021 -0.00008 -0.00044 0.00093 0.00048 1.94069 A6 1.81924 0.00009 0.00094 -0.00036 0.00059 1.81983 A7 1.98341 0.00007 -0.00024 0.00004 -0.00020 1.98321 A8 1.92576 -0.00005 0.00025 0.00031 0.00056 1.92632 A9 1.80053 -0.00006 0.00059 -0.00128 -0.00069 1.79984 A10 2.00735 -0.00001 0.00009 -0.00018 -0.00009 2.00726 A11 1.89284 -0.00009 0.00037 -0.00100 -0.00063 1.89221 A12 1.90183 0.00012 -0.00017 0.00113 0.00097 1.90280 A13 1.99918 0.00001 -0.00014 -0.00114 -0.00128 1.99791 A14 1.80224 -0.00001 -0.00021 0.00079 0.00057 1.80281 A15 1.84992 0.00000 0.00001 0.00074 0.00075 1.85067 A16 2.00934 0.00000 -0.00013 -0.00030 -0.00044 2.00890 A17 2.19426 0.00004 0.00004 0.00032 0.00035 2.19461 A18 2.07925 -0.00004 0.00010 -0.00015 -0.00006 2.07919 A19 1.95349 0.00010 0.00031 0.00019 0.00049 1.95398 A20 2.13638 -0.00004 0.00049 0.00030 0.00080 2.13718 A21 2.19329 -0.00006 -0.00078 -0.00051 -0.00130 2.19200 A22 1.96554 0.00010 -0.00044 0.00040 -0.00007 1.96547 A23 2.13895 -0.00009 -0.00075 -0.00103 -0.00178 2.13716 A24 2.17860 -0.00001 0.00119 0.00071 0.00190 2.18050 A25 2.04610 -0.00022 -0.00033 -0.00080 -0.00114 2.04496 A26 1.68683 0.00005 -0.00001 0.00020 0.00018 1.68701 A27 1.85858 0.00008 0.00050 0.00075 0.00125 1.85983 A28 1.95214 -0.00006 -0.00030 -0.00118 -0.00148 1.95066 A29 2.15373 0.00003 0.00019 0.00048 0.00067 2.15439 A30 2.15661 0.00002 0.00005 0.00032 0.00037 2.15698 A31 1.97284 -0.00006 -0.00024 -0.00079 -0.00104 1.97181 A32 2.15834 0.00004 -0.00016 0.00042 0.00025 2.15859 A33 2.15403 0.00002 0.00020 0.00014 0.00033 2.15435 A34 1.97079 -0.00005 -0.00002 -0.00054 -0.00056 1.97023 D1 -3.13557 -0.00009 -0.00035 -0.00467 -0.00502 -3.14059 D2 0.88771 -0.00014 0.00110 -0.00569 -0.00460 0.88311 D3 -1.04082 -0.00008 0.00012 -0.00442 -0.00431 -1.04513 D4 -0.03492 0.00001 0.00012 0.00077 0.00089 -0.03403 D5 -2.29482 -0.00004 0.00156 -0.00025 0.00130 -2.29352 D6 2.05983 0.00002 0.00059 0.00102 0.00160 2.06143 D7 -0.00507 0.00007 -0.00028 0.00661 0.00633 0.00126 D8 3.10834 0.00005 -0.00056 0.00115 0.00059 3.10894 D9 -3.10266 -0.00004 -0.00077 0.00077 0.00000 -3.10266 D10 0.01076 -0.00006 -0.00104 -0.00469 -0.00573 0.00502 D11 -0.79106 0.00007 -0.00205 0.00187 -0.00017 -0.79123 D12 2.36530 -0.00002 -0.00072 -0.00384 -0.00456 2.36074 D13 -3.04855 0.00005 -0.00029 0.00077 0.00048 -3.04807 D14 0.10781 -0.00003 0.00103 -0.00494 -0.00391 0.10390 D15 1.14945 0.00011 -0.00084 0.00118 0.00034 1.14979 D16 -1.97738 0.00002 0.00048 -0.00453 -0.00405 -1.98142 D17 1.01182 -0.00003 -0.00087 -0.00124 -0.00212 1.00970 D18 -0.99822 0.00000 -0.00068 -0.00025 -0.00093 -0.99915 D19 -3.14123 0.00002 -0.00116 -0.00108 -0.00224 3.13972 D20 1.13191 0.00005 -0.00097 -0.00008 -0.00105 1.13086 D21 -1.01667 0.00005 -0.00098 -0.00162 -0.00259 -1.01927 D22 -3.02672 0.00007 -0.00079 -0.00062 -0.00141 -3.02812 D23 3.10897 0.00006 0.00000 -0.00218 -0.00217 3.10680 D24 -0.00643 0.00007 0.00026 0.00289 0.00315 -0.00328 D25 -0.91033 -0.00002 0.00021 -0.00478 -0.00456 -0.91489 D26 2.25745 0.00000 0.00047 0.00029 0.00076 2.25821 D27 1.09589 -0.00001 0.00033 -0.00383 -0.00350 1.09239 D28 -2.01952 0.00001 0.00059 0.00124 0.00183 -2.01769 D29 0.94506 0.00005 -0.00114 0.00144 0.00030 0.94536 D30 -2.18889 0.00005 -0.00226 0.00345 0.00119 -2.18769 D31 -3.06972 -0.00003 -0.00081 -0.00061 -0.00143 -3.07115 D32 0.07952 -0.00004 -0.00193 0.00140 -0.00053 0.07899 D33 -1.09481 -0.00005 -0.00114 0.00023 -0.00091 -1.09572 D34 2.05443 -0.00005 -0.00225 0.00224 -0.00001 2.05441 D35 -0.91933 -0.00003 -0.00137 -0.00208 -0.00345 -0.92277 D36 -3.06096 -0.00007 -0.00127 -0.00288 -0.00415 -3.06510 D37 1.11449 -0.00008 -0.00102 -0.00229 -0.00331 1.11118 D38 -0.10687 -0.00006 0.00208 -0.00057 0.00151 -0.10536 D39 3.01955 0.00002 0.00071 0.00528 0.00600 3.02555 D40 3.02678 -0.00006 0.00325 -0.00265 0.00059 3.02737 D41 -0.12998 0.00002 0.00187 0.00320 0.00508 -0.12490 D42 -0.01037 0.00002 0.00057 0.00127 0.00184 -0.00853 D43 3.13338 -0.00004 0.00157 0.00023 0.00180 3.13518 D44 3.13995 0.00001 -0.00071 0.00356 0.00285 -3.14038 D45 0.00051 -0.00004 0.00030 0.00252 0.00282 0.00333 D46 -0.02213 0.00007 -0.00209 0.00386 0.00177 -0.02036 D47 3.12805 0.00006 -0.00198 0.00180 -0.00019 3.12786 D48 3.13607 -0.00003 -0.00059 -0.00257 -0.00315 3.13292 D49 0.00307 -0.00003 -0.00048 -0.00463 -0.00511 -0.00204 D50 -0.07475 0.00003 0.00147 0.00290 0.00437 -0.07037 D51 1.85854 0.00013 0.00194 0.00350 0.00544 1.86397 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008477 0.001800 NO RMS Displacement 0.002570 0.001200 NO Predicted change in Energy=-6.063439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764258 -0.627861 -0.215987 2 6 0 0.720817 -0.473982 -0.160515 3 6 0 -0.666507 1.765433 0.026673 4 6 0 -1.480283 0.504936 -0.120809 5 1 0 -1.177729 -1.618967 -0.360731 6 1 0 -2.556571 0.576982 -0.171241 7 1 0 -1.257083 2.701747 0.070263 8 1 0 1.263595 -1.432540 -0.243777 9 6 0 0.309636 1.577196 1.189400 10 6 0 1.138653 0.355709 1.026251 11 8 0 0.149425 1.941316 -1.155930 12 16 0 1.126700 0.637482 -1.622853 13 8 0 0.606756 -0.029698 -2.808156 14 6 0 0.371825 2.425728 2.215683 15 1 0 -0.250769 3.306102 2.299640 16 1 0 1.050361 2.307389 3.049596 17 6 0 2.156466 0.010527 1.819401 18 1 0 2.741472 -0.887546 1.686444 19 1 0 2.477383 0.599605 2.666917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494056 0.000000 3 C 2.407549 2.640963 0.000000 4 C 1.343494 2.409294 1.507592 0.000000 5 H 1.083606 2.226107 3.444647 2.158718 0.000000 6 H 2.160101 3.441789 2.241412 1.079876 2.599866 7 H 3.378033 3.748414 1.107865 2.216373 4.342882 8 H 2.181850 1.104705 3.745058 3.361219 2.451223 9 C 2.826771 2.489713 1.529779 2.463778 3.851054 10 C 2.476214 1.507112 2.499016 2.863012 3.344950 11 O 2.884263 2.674136 1.447491 2.406369 3.881919 12 S 2.675085 1.881097 2.684921 3.011654 3.463366 13 O 2.992794 2.687080 3.588864 3.444328 3.420534 14 C 4.065478 3.765161 2.511153 3.546681 5.039701 15 H 4.697671 4.613608 2.777207 3.900873 5.673899 16 H 4.751060 4.260216 3.518440 4.438971 5.657826 17 C 3.616763 2.493172 3.776604 4.151481 4.304078 18 H 3.997102 2.768635 4.626819 4.798789 4.481745 19 H 4.508442 3.497497 4.267796 4.841848 5.239137 6 7 8 9 10 6 H 0.000000 7 H 2.502323 0.000000 8 H 4.317072 4.852295 0.000000 9 C 3.326698 2.229730 3.467354 0.000000 10 C 3.890711 3.486741 2.196910 1.485233 0.000000 11 O 3.186446 2.014962 3.668283 2.378828 2.873088 12 S 3.959460 3.579142 2.491100 3.075617 2.664074 13 O 4.162694 4.384061 2.995904 4.318662 3.890260 14 C 4.206040 2.707832 4.661591 1.333091 2.507540 15 H 4.343970 2.519530 5.587216 2.129742 3.500976 16 H 5.135958 3.788963 4.987870 2.131240 2.812611 17 C 5.147450 4.685559 2.671398 2.502425 1.335732 18 H 5.802163 5.611017 2.491363 3.497975 2.133205 19 H 5.778957 5.010773 3.751671 2.799618 2.131541 11 12 13 14 15 11 O 0.000000 12 S 1.695012 0.000000 13 O 2.612259 1.456164 0.000000 14 C 3.413487 4.301398 5.596720 0.000000 15 H 3.736811 4.940131 6.160558 1.081540 0.000000 16 H 4.316497 4.962479 6.322343 1.081585 1.803552 17 C 4.075383 3.647273 4.880317 3.029056 4.109284 18 H 4.774961 3.985554 5.049192 4.107689 5.188082 19 H 4.672658 4.497544 5.819939 2.823422 3.860418 16 17 18 19 16 H 0.000000 17 C 2.830622 0.000000 18 H 3.863373 1.080021 0.000000 19 H 2.258176 1.080872 1.800747 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 0.542575 -0.123086 1.715896 2 6 0 0.334646 0.961523 0.709620 3 6 0 -0.402076 -1.457808 -0.051147 4 6 0 0.170494 -1.358064 1.339913 5 1 0 1.003475 0.130140 2.663340 6 1 0 0.276762 -2.256025 1.930257 7 1 0 -0.676296 -2.481998 -0.372403 8 1 0 0.656751 1.956464 1.065587 9 6 0 -1.526238 -0.429066 -0.185951 10 6 0 -1.071579 0.939870 0.167909 11 8 0 0.612317 -1.069287 -1.007854 12 16 0 1.369704 0.427964 -0.767707 13 8 0 2.734118 0.271399 -0.283688 14 6 0 -2.758881 -0.762509 -0.568756 15 1 0 -3.052680 -1.773150 -0.817783 16 1 0 -3.568461 -0.051724 -0.664620 17 6 0 -1.800442 2.049615 0.021609 18 1 0 -1.451965 3.035147 0.293154 19 1 0 -2.805332 2.053974 -0.376464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654857 0.9796869 0.8637814 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 351.2246439669 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000263 0.000192 0.000338 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340839827855E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9990 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 0.000015093 0.000382710 0.000405609 2 6 -0.000142249 -0.000050587 0.000057352 3 6 0.000222613 0.000034108 -0.000084397 4 6 0.000242013 -0.000264009 -0.000376570 5 1 -0.000063205 -0.000041605 -0.000079209 6 1 -0.000016498 -0.000009105 0.000059138 7 1 -0.000042194 0.000007249 -0.000036270 8 1 0.000004307 0.000058956 0.000027168 9 6 0.000075429 0.000091968 0.000464259 10 6 -0.000177774 -0.000260972 -0.000475538 11 8 -0.000536132 0.000351567 0.000172986 12 16 0.000389394 -0.000328402 0.000106426 13 8 -0.000092940 0.000023649 -0.000118281 14 6 -0.000006343 0.000024207 -0.000218583 15 1 0.000049076 -0.000053073 -0.000060165 16 1 -0.000061340 -0.000065870 0.000025413 17 6 0.000233408 0.000070609 0.000117790 18 1 -0.000031169 0.000110115 0.000015469 19 1 -0.000061489 -0.000081516 -0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536132 RMS 0.000193855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385123 RMS 0.000086241 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 24 25 26 DE= -4.15D-06 DEPred=-6.06D-06 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.7250D-01 7.0015D-02 Trust test= 6.84D-01 RLast= 2.33D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00266 0.00455 0.00589 0.01016 0.01591 Eigenvalues --- 0.01696 0.01995 0.02105 0.02435 0.04011 Eigenvalues --- 0.04440 0.04504 0.05069 0.06688 0.07089 Eigenvalues --- 0.07834 0.08979 0.10208 0.11659 0.12424 Eigenvalues --- 0.13048 0.14748 0.15732 0.15955 0.16021 Eigenvalues --- 0.16140 0.16421 0.17398 0.18504 0.20859 Eigenvalues --- 0.21992 0.24012 0.26667 0.27510 0.28289 Eigenvalues --- 0.29263 0.29991 0.30970 0.31203 0.31560 Eigenvalues --- 0.31626 0.32585 0.34016 0.36175 0.37236 Eigenvalues --- 0.37266 0.38647 0.47885 0.62134 0.74831 Eigenvalues --- 0.77856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.56906132D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71257 0.51295 -0.20329 -0.02238 0.00015 Iteration 1 RMS(Cart)= 0.00252561 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82336 -0.00012 -0.00010 0.00016 0.00006 2.82342 R2 2.53884 -0.00030 -0.00017 -0.00040 -0.00058 2.53826 R3 2.04772 0.00007 -0.00005 0.00009 0.00004 2.04776 R4 2.08759 -0.00005 -0.00004 0.00003 -0.00001 2.08758 R5 2.84803 -0.00020 0.00008 -0.00029 -0.00022 2.84781 R6 3.55476 -0.00003 0.00043 -0.00139 -0.00096 3.55380 R7 2.84894 0.00000 0.00012 -0.00011 0.00001 2.84894 R8 2.09356 0.00003 -0.00008 0.00019 0.00011 2.09367 R9 2.89086 0.00006 0.00027 -0.00018 0.00009 2.89096 R10 2.73536 -0.00025 -0.00002 -0.00077 -0.00079 2.73457 R11 2.04067 0.00001 0.00000 -0.00003 -0.00003 2.04064 R12 2.80668 0.00005 0.00002 0.00017 0.00019 2.80688 R13 2.51918 -0.00026 -0.00005 -0.00009 -0.00014 2.51904 R14 2.52417 0.00016 0.00013 -0.00033 -0.00020 2.52397 R15 3.20311 0.00039 -0.00052 0.00224 0.00171 3.20482 R16 2.75175 0.00012 -0.00005 0.00018 0.00013 2.75188 R17 2.04381 -0.00008 0.00003 -0.00005 -0.00003 2.04379 R18 2.04390 -0.00001 0.00002 -0.00001 0.00001 2.04391 R19 2.04094 -0.00011 -0.00003 0.00005 0.00002 2.04097 R20 2.04255 -0.00006 0.00003 0.00004 0.00008 2.04263 A1 2.02671 0.00007 -0.00005 0.00026 0.00021 2.02692 A2 2.06967 0.00001 0.00003 -0.00033 -0.00031 2.06936 A3 2.18621 -0.00008 -0.00001 -0.00003 -0.00004 2.18618 A4 1.97819 0.00005 -0.00003 -0.00031 -0.00034 1.97784 A5 1.94069 -0.00005 -0.00014 0.00002 -0.00012 1.94057 A6 1.81983 0.00000 0.00009 0.00086 0.00095 1.82078 A7 1.98321 -0.00001 0.00005 -0.00035 -0.00030 1.98291 A8 1.92632 0.00000 -0.00010 0.00070 0.00061 1.92693 A9 1.79984 0.00001 0.00014 -0.00083 -0.00069 1.79915 A10 2.00726 0.00002 0.00008 -0.00020 -0.00013 2.00713 A11 1.89221 -0.00008 0.00035 -0.00072 -0.00037 1.89184 A12 1.90280 0.00000 -0.00030 -0.00022 -0.00053 1.90228 A13 1.99791 0.00005 0.00017 0.00029 0.00045 1.99836 A14 1.80281 -0.00007 -0.00025 -0.00025 -0.00050 1.80231 A15 1.85067 0.00009 -0.00014 0.00127 0.00113 1.85181 A16 2.00890 0.00007 0.00005 -0.00010 -0.00006 2.00884 A17 2.19461 -0.00004 -0.00007 0.00032 0.00025 2.19485 A18 2.07919 -0.00003 0.00006 -0.00014 -0.00008 2.07911 A19 1.95398 -0.00006 -0.00002 -0.00013 -0.00015 1.95383 A20 2.13718 -0.00007 0.00005 0.00029 0.00034 2.13752 A21 2.19200 0.00014 -0.00001 -0.00015 -0.00017 2.19183 A22 1.96547 0.00006 -0.00011 -0.00004 -0.00015 1.96531 A23 2.13716 0.00015 0.00012 -0.00009 0.00002 2.13719 A24 2.18050 -0.00021 -0.00004 0.00015 0.00011 2.18061 A25 2.04496 -0.00008 0.00004 -0.00032 -0.00028 2.04468 A26 1.68701 -0.00002 0.00000 -0.00015 -0.00015 1.68686 A27 1.85983 0.00006 -0.00009 0.00084 0.00075 1.86057 A28 1.95066 -0.00009 0.00026 -0.00085 -0.00059 1.95008 A29 2.15439 -0.00004 -0.00001 0.00015 0.00014 2.15453 A30 2.15698 0.00000 -0.00009 0.00010 0.00000 2.15699 A31 1.97181 0.00004 0.00010 -0.00024 -0.00014 1.97167 A32 2.15859 0.00002 -0.00009 0.00010 0.00001 2.15860 A33 2.15435 0.00000 -0.00003 0.00037 0.00034 2.15469 A34 1.97023 -0.00002 0.00012 -0.00046 -0.00034 1.96988 D1 -3.14059 0.00004 0.00145 -0.00046 0.00099 -3.13960 D2 0.88311 0.00005 0.00153 0.00027 0.00180 0.88490 D3 -1.04513 0.00006 0.00137 0.00078 0.00216 -1.04297 D4 -0.03403 -0.00003 0.00054 -0.00328 -0.00274 -0.03676 D5 -2.29352 -0.00001 0.00062 -0.00255 -0.00193 -2.29545 D6 2.06143 0.00000 0.00047 -0.00204 -0.00157 2.05986 D7 0.00126 -0.00007 -0.00204 -0.00099 -0.00303 -0.00177 D8 3.10894 0.00001 -0.00058 0.00166 0.00107 3.11001 D9 -3.10266 0.00000 -0.00107 0.00205 0.00098 -3.10168 D10 0.00502 0.00008 0.00039 0.00469 0.00509 0.01011 D11 -0.79123 0.00005 -0.00020 0.00222 0.00202 -0.78921 D12 2.36074 0.00003 0.00282 0.00137 0.00419 2.36492 D13 -3.04807 0.00003 -0.00007 0.00293 0.00286 -3.04521 D14 0.10390 0.00001 0.00294 0.00209 0.00502 0.10892 D15 1.14979 0.00004 -0.00008 0.00279 0.00272 1.15251 D16 -1.98142 0.00002 0.00294 0.00194 0.00488 -1.97655 D17 1.00970 -0.00008 0.00036 -0.00131 -0.00095 1.00876 D18 -0.99915 0.00001 0.00010 -0.00056 -0.00046 -0.99961 D19 3.13972 -0.00002 0.00033 -0.00079 -0.00046 3.13925 D20 1.13086 0.00007 0.00007 -0.00004 0.00002 1.13088 D21 -1.01927 -0.00003 0.00042 -0.00133 -0.00091 -1.02017 D22 -3.02812 0.00006 0.00016 -0.00058 -0.00042 -3.02854 D23 3.10680 0.00004 0.00091 0.00036 0.00127 3.10807 D24 -0.00328 -0.00004 -0.00044 -0.00211 -0.00255 -0.00583 D25 -0.91489 0.00006 0.00152 -0.00005 0.00147 -0.91342 D26 2.25821 -0.00002 0.00016 -0.00252 -0.00235 2.25586 D27 1.09239 0.00011 0.00138 0.00095 0.00234 1.09473 D28 -2.01769 0.00004 0.00003 -0.00151 -0.00148 -2.01917 D29 0.94536 -0.00004 -0.00026 0.00245 0.00219 0.94755 D30 -2.18769 -0.00004 -0.00207 0.00073 -0.00135 -2.18904 D31 -3.07115 -0.00004 0.00029 0.00177 0.00206 -3.06908 D32 0.07899 -0.00004 -0.00152 0.00005 -0.00147 0.07752 D33 -1.09572 -0.00004 -0.00001 0.00240 0.00239 -1.09333 D34 2.05441 -0.00005 -0.00182 0.00068 -0.00114 2.05327 D35 -0.92277 0.00002 0.00048 -0.00137 -0.00089 -0.92366 D36 -3.06510 0.00003 0.00068 -0.00087 -0.00019 -3.06530 D37 1.11118 -0.00004 0.00067 -0.00164 -0.00097 1.11021 D38 -0.10536 -0.00005 -0.00019 -0.00320 -0.00339 -0.10875 D39 3.02555 -0.00003 -0.00328 -0.00233 -0.00562 3.01994 D40 3.02737 -0.00005 0.00169 -0.00141 0.00027 3.02765 D41 -0.12490 -0.00002 -0.00140 -0.00054 -0.00195 -0.12685 D42 -0.00853 -0.00003 0.00058 -0.00333 -0.00275 -0.01128 D43 3.13518 -0.00007 0.00072 -0.00352 -0.00280 3.13238 D44 -3.14038 -0.00003 -0.00149 -0.00529 -0.00678 3.13603 D45 0.00333 -0.00008 -0.00135 -0.00548 -0.00683 -0.00351 D46 -0.02036 0.00004 -0.00201 0.00255 0.00053 -0.01983 D47 3.12786 0.00008 -0.00161 0.00063 -0.00098 3.12688 D48 3.13292 0.00001 0.00137 0.00160 0.00297 3.13589 D49 -0.00204 0.00005 0.00177 -0.00032 0.00145 -0.00059 D50 -0.07037 0.00004 -0.00080 0.00145 0.00065 -0.06973 D51 1.86397 0.00007 -0.00083 0.00207 0.00124 1.86522 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.008518 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-2.822689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765612 -0.627549 -0.214885 2 6 0 0.719613 -0.474797 -0.159464 3 6 0 -0.666272 1.765519 0.026447 4 6 0 -1.480776 0.505657 -0.122462 5 1 0 -1.179511 -1.618300 -0.360986 6 1 0 -2.557026 0.578428 -0.172330 7 1 0 -1.256344 2.702268 0.069044 8 1 0 1.261291 -1.434077 -0.241465 9 6 0 0.307762 1.575865 1.190775 10 6 0 1.137873 0.355098 1.026865 11 8 0 0.150223 1.940875 -1.155332 12 16 0 1.127940 0.635792 -1.621132 13 8 0 0.608897 -0.030251 -2.807554 14 6 0 0.370433 2.424460 2.216882 15 1 0 -0.248555 3.307552 2.298729 16 1 0 1.045853 2.303497 3.052954 17 6 0 2.158225 0.012060 1.817503 18 1 0 2.745584 -0.884169 1.682388 19 1 0 2.480291 0.601627 2.664294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494088 0.000000 3 C 2.407257 2.640882 0.000000 4 C 1.343189 2.409226 1.507595 0.000000 5 H 1.083626 2.225956 3.444379 2.158436 0.000000 6 H 2.159942 3.441774 2.241350 1.079859 2.599759 7 H 3.377738 3.748381 1.107925 2.216336 4.342595 8 H 2.181634 1.104698 3.744955 3.360901 2.450660 9 C 2.825429 2.489575 1.529828 2.463495 3.850017 10 C 2.476044 1.506998 2.499013 2.863729 3.345250 11 O 2.884440 2.674215 1.447071 2.405583 3.881610 12 S 2.675649 1.880588 2.685144 3.011369 3.463123 13 O 2.994657 2.687426 3.589207 3.444364 3.421402 14 C 4.064338 3.764922 2.511367 3.547014 5.039012 15 H 4.697938 4.613700 2.777700 3.902711 5.674926 16 H 4.748811 4.259692 3.518599 4.438395 5.655769 17 C 3.617807 2.492997 3.776280 4.153244 4.306317 18 H 3.999249 2.768494 4.626419 4.801168 4.485609 19 H 4.509593 3.497469 4.267756 4.844096 5.241617 6 7 8 9 10 6 H 0.000000 7 H 2.502146 0.000000 8 H 4.316769 4.852242 0.000000 9 C 3.325650 2.230133 3.467028 0.000000 10 C 3.891044 3.486962 2.196598 1.485336 0.000000 11 O 3.186181 2.014261 3.668776 2.379553 2.872651 12 S 3.959961 3.579362 2.491108 3.076240 2.662851 13 O 4.163888 4.384131 2.996857 4.319367 3.889868 14 C 4.205494 2.708650 4.661052 1.333017 2.507461 15 H 4.345491 2.520615 5.587063 2.129740 3.500972 16 H 5.134107 3.789835 4.986890 2.131182 2.812430 17 C 5.149155 4.685468 2.671171 2.502496 1.335628 18 H 5.804897 5.610779 2.491332 3.498060 2.133126 19 H 5.781136 5.011033 3.751466 2.800049 2.131675 11 12 13 14 15 11 O 0.000000 12 S 1.695919 0.000000 13 O 2.612576 1.456233 0.000000 14 C 3.413821 4.301570 5.597091 0.000000 15 H 3.735956 4.939469 6.160380 1.081525 0.000000 16 H 4.317791 4.963372 6.323200 1.081592 1.803462 17 C 4.073100 3.643452 4.877843 3.029089 4.109068 18 H 4.771732 3.979987 5.045213 4.107804 5.187993 19 H 4.670369 4.493874 5.817431 2.823897 3.860345 16 17 18 19 16 H 0.000000 17 C 2.830971 0.000000 18 H 3.863775 1.080034 0.000000 19 H 2.259431 1.080913 1.800587 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 0.541818 -0.129113 1.716117 2 6 0 0.335185 0.958799 0.713097 3 6 0 -0.402862 -1.457674 -0.055151 4 6 0 0.171071 -1.362798 1.335692 5 1 0 1.004195 0.120784 2.663748 6 1 0 0.275808 -2.262553 1.923542 7 1 0 -0.677220 -2.480859 -0.379676 8 1 0 0.657278 1.952350 1.072914 9 6 0 -1.527069 -0.428239 -0.184745 10 6 0 -1.070753 0.939805 0.170859 11 8 0 0.611171 -1.066968 -1.010715 12 16 0 1.369161 0.430290 -0.766155 13 8 0 2.734116 0.271282 -0.284254 14 6 0 -2.759905 -0.759380 -0.568666 15 1 0 -3.053668 -1.768232 -0.824826 16 1 0 -3.569911 -0.048270 -0.658404 17 6 0 -1.797064 2.050934 0.023324 18 1 0 -1.446366 3.036002 0.293738 19 1 0 -2.801502 2.057628 -0.375965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651548 0.9800393 0.8638654 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 351.2293085915 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001262 -0.000085 0.000299 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340857568277E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 0.000167307 0.000086745 -0.000060523 2 6 -0.000181072 -0.000161635 0.000189394 3 6 0.000123550 0.000078073 -0.000109360 4 6 -0.000000755 -0.000070097 0.000066162 5 1 -0.000072764 -0.000068083 0.000025480 6 1 -0.000032850 -0.000005370 -0.000042350 7 1 -0.000035511 0.000003562 0.000040900 8 1 0.000026581 0.000039454 -0.000014951 9 6 0.000301153 0.000187673 0.000244043 10 6 -0.000336779 -0.000174154 -0.000400667 11 8 -0.000229843 0.000207077 0.000019287 12 16 0.000230326 -0.000140870 0.000011700 13 8 -0.000076126 0.000052499 -0.000028328 14 6 -0.000055843 0.000043672 -0.000135365 15 1 -0.000045261 -0.000110963 -0.000012069 16 1 -0.000002475 -0.000027408 -0.000013415 17 6 0.000394453 0.000074508 0.000179694 18 1 -0.000068045 0.000074258 0.000045965 19 1 -0.000106046 -0.000088941 -0.000005597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400667 RMS 0.000140636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283248 RMS 0.000065736 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 24 25 26 27 DE= -1.77D-06 DEPred=-2.82D-06 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.7250D-01 5.7973D-02 Trust test= 6.28D-01 RLast= 1.93D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00471 0.00768 0.01170 0.01590 Eigenvalues --- 0.01787 0.02027 0.02363 0.02444 0.04066 Eigenvalues --- 0.04439 0.04533 0.05221 0.06687 0.07106 Eigenvalues --- 0.07658 0.08722 0.10028 0.11316 0.12371 Eigenvalues --- 0.13136 0.14653 0.15797 0.15948 0.16028 Eigenvalues --- 0.16173 0.16548 0.17545 0.19373 0.20864 Eigenvalues --- 0.21805 0.23482 0.25857 0.27532 0.28448 Eigenvalues --- 0.29016 0.29945 0.31034 0.31269 0.31588 Eigenvalues --- 0.31640 0.32556 0.33880 0.35648 0.37236 Eigenvalues --- 0.37264 0.37662 0.46731 0.61963 0.74877 Eigenvalues --- 0.78696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-9.28260722D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76083 0.24363 0.04107 -0.06838 0.02286 Iteration 1 RMS(Cart)= 0.00115651 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82342 -0.00008 -0.00001 -0.00029 -0.00030 2.82312 R2 2.53826 0.00001 0.00018 -0.00008 0.00009 2.53835 R3 2.04776 0.00009 -0.00001 0.00022 0.00020 2.04796 R4 2.08758 -0.00002 0.00001 -0.00011 -0.00010 2.08747 R5 2.84781 -0.00006 0.00007 -0.00030 -0.00022 2.84759 R6 3.55380 0.00006 0.00017 -0.00007 0.00010 3.55390 R7 2.84894 0.00007 0.00001 0.00029 0.00030 2.84924 R8 2.09367 0.00002 -0.00001 0.00019 0.00018 2.09385 R9 2.89096 0.00004 -0.00005 0.00028 0.00023 2.89118 R10 2.73457 -0.00007 0.00020 -0.00089 -0.00069 2.73388 R11 2.04064 0.00003 0.00000 0.00005 0.00005 2.04069 R12 2.80688 0.00004 -0.00012 0.00001 -0.00011 2.80676 R13 2.51904 -0.00019 0.00000 -0.00008 -0.00007 2.51896 R14 2.52397 0.00028 0.00004 0.00030 0.00035 2.52432 R15 3.20482 0.00020 -0.00031 0.00164 0.00132 3.20614 R16 2.75188 0.00003 0.00003 0.00009 0.00012 2.75200 R17 2.04379 -0.00007 -0.00001 -0.00015 -0.00016 2.04363 R18 2.04391 -0.00001 -0.00003 -0.00011 -0.00014 2.04377 R19 2.04097 -0.00010 0.00004 0.00013 0.00017 2.04114 R20 2.04263 -0.00008 0.00002 0.00012 0.00013 2.04276 A1 2.02692 0.00002 -0.00005 0.00007 0.00002 2.02694 A2 2.06936 0.00003 0.00008 0.00005 0.00013 2.06949 A3 2.18618 -0.00005 0.00002 -0.00014 -0.00011 2.18606 A4 1.97784 0.00001 0.00010 0.00024 0.00034 1.97818 A5 1.94057 0.00000 0.00001 -0.00033 -0.00031 1.94026 A6 1.82078 0.00000 -0.00021 0.00041 0.00020 1.82098 A7 1.98291 0.00002 0.00010 -0.00005 0.00004 1.98295 A8 1.92693 0.00001 -0.00018 0.00013 -0.00005 1.92688 A9 1.79915 -0.00005 0.00015 -0.00042 -0.00026 1.79889 A10 2.00713 0.00001 0.00004 -0.00023 -0.00019 2.00694 A11 1.89184 -0.00005 0.00010 0.00011 0.00021 1.89205 A12 1.90228 0.00002 0.00014 -0.00018 -0.00005 1.90223 A13 1.99836 0.00001 -0.00020 -0.00013 -0.00033 1.99803 A14 1.80231 -0.00002 0.00017 -0.00001 0.00016 1.80247 A15 1.85181 0.00003 -0.00025 0.00049 0.00023 1.85204 A16 2.00884 0.00003 0.00000 0.00013 0.00013 2.00897 A17 2.19485 -0.00002 -0.00005 0.00000 -0.00005 2.19480 A18 2.07911 0.00000 0.00003 -0.00017 -0.00014 2.07897 A19 1.95383 -0.00002 0.00007 -0.00013 -0.00006 1.95377 A20 2.13752 -0.00013 -0.00010 -0.00027 -0.00037 2.13715 A21 2.19183 0.00015 0.00003 0.00039 0.00042 2.19225 A22 1.96531 0.00006 0.00004 0.00031 0.00034 1.96566 A23 2.13719 0.00018 -0.00003 0.00049 0.00046 2.13765 A24 2.18061 -0.00024 -0.00001 -0.00079 -0.00080 2.17981 A25 2.04468 -0.00007 -0.00002 -0.00077 -0.00079 2.04389 A26 1.68686 0.00003 0.00008 0.00038 0.00046 1.68732 A27 1.86057 0.00002 -0.00014 0.00054 0.00040 1.86097 A28 1.95008 -0.00008 0.00010 -0.00104 -0.00094 1.94914 A29 2.15453 -0.00006 -0.00002 -0.00008 -0.00010 2.15443 A30 2.15699 0.00000 0.00001 0.00031 0.00032 2.15730 A31 1.97167 0.00006 0.00001 -0.00022 -0.00021 1.97146 A32 2.15860 0.00003 0.00001 0.00022 0.00023 2.15882 A33 2.15469 -0.00004 -0.00010 0.00010 0.00000 2.15470 A34 1.96988 0.00000 0.00009 -0.00033 -0.00024 1.96964 D1 -3.13960 0.00000 -0.00019 0.00081 0.00062 -3.13898 D2 0.88490 -0.00004 -0.00041 0.00096 0.00055 0.88545 D3 -1.04297 0.00002 -0.00049 0.00137 0.00088 -1.04209 D4 -0.03676 0.00002 0.00106 0.00053 0.00159 -0.03517 D5 -2.29545 -0.00001 0.00083 0.00068 0.00151 -2.29393 D6 2.05986 0.00004 0.00076 0.00109 0.00185 2.06171 D7 -0.00177 0.00002 0.00070 -0.00136 -0.00067 -0.00244 D8 3.11001 0.00002 -0.00005 -0.00295 -0.00300 3.10701 D9 -3.10168 0.00000 -0.00065 -0.00107 -0.00171 -3.10339 D10 0.01011 -0.00001 -0.00139 -0.00265 -0.00404 0.00606 D11 -0.78921 0.00002 -0.00052 -0.00031 -0.00082 -0.79003 D12 2.36492 0.00000 -0.00083 -0.00033 -0.00116 2.36377 D13 -3.04521 -0.00001 -0.00075 -0.00031 -0.00106 -3.04626 D14 0.10892 -0.00003 -0.00106 -0.00034 -0.00139 0.10753 D15 1.15251 -0.00001 -0.00068 -0.00018 -0.00085 1.15166 D16 -1.97655 -0.00003 -0.00099 -0.00020 -0.00119 -1.97774 D17 1.00876 -0.00002 0.00020 -0.00088 -0.00068 1.00807 D18 -0.99961 0.00004 0.00009 -0.00005 0.00004 -0.99957 D19 3.13925 -0.00001 0.00009 -0.00027 -0.00018 3.13907 D20 1.13088 0.00006 -0.00001 0.00056 0.00054 1.13143 D21 -1.02017 0.00000 0.00020 -0.00051 -0.00031 -1.02048 D22 -3.02854 0.00006 0.00010 0.00032 0.00041 -3.02813 D23 3.10807 0.00003 -0.00016 0.00139 0.00123 3.10931 D24 -0.00583 0.00003 0.00054 0.00286 0.00340 -0.00244 D25 -0.91342 0.00000 -0.00031 0.00113 0.00081 -0.91261 D26 2.25586 0.00001 0.00038 0.00259 0.00298 2.25884 D27 1.09473 0.00003 -0.00048 0.00166 0.00118 1.09591 D28 -2.01917 0.00003 0.00021 0.00313 0.00334 -2.01583 D29 0.94755 -0.00003 -0.00055 -0.00054 -0.00109 0.94645 D30 -2.18904 0.00001 -0.00059 0.00031 -0.00028 -2.18932 D31 -3.06908 -0.00006 -0.00058 -0.00086 -0.00144 -3.07052 D32 0.07752 -0.00001 -0.00061 -0.00002 -0.00063 0.07689 D33 -1.09333 -0.00005 -0.00063 -0.00063 -0.00126 -1.09459 D34 2.05327 -0.00001 -0.00067 0.00022 -0.00045 2.05282 D35 -0.92366 0.00001 0.00014 -0.00100 -0.00087 -0.92453 D36 -3.06530 0.00000 -0.00007 -0.00064 -0.00071 -3.06601 D37 1.11021 -0.00002 0.00019 -0.00071 -0.00052 1.10969 D38 -0.10875 -0.00002 0.00085 0.00015 0.00100 -0.10775 D39 3.01994 0.00001 0.00117 0.00019 0.00136 3.02130 D40 3.02765 -0.00007 0.00089 -0.00073 0.00016 3.02781 D41 -0.12685 -0.00004 0.00121 -0.00069 0.00052 -0.12633 D42 -0.01128 0.00004 0.00157 0.00076 0.00233 -0.00894 D43 3.13238 -0.00004 0.00119 -0.00021 0.00098 3.13336 D44 3.13603 0.00010 0.00153 0.00173 0.00326 3.13929 D45 -0.00351 0.00002 0.00114 0.00076 0.00191 -0.00160 D46 -0.01983 -0.00001 -0.00031 -0.00001 -0.00031 -0.02014 D47 3.12688 0.00011 0.00022 0.00179 0.00201 3.12889 D48 3.13589 -0.00004 -0.00065 -0.00005 -0.00070 3.13518 D49 -0.00059 0.00008 -0.00013 0.00175 0.00162 0.00103 D50 -0.06973 0.00003 -0.00010 0.00101 0.00090 -0.06882 D51 1.86522 0.00004 -0.00019 0.00150 0.00131 1.86653 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.003882 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-1.390071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765288 -0.627872 -0.214559 2 6 0 0.719792 -0.474983 -0.159873 3 6 0 -0.666228 1.765508 0.026547 4 6 0 -1.480558 0.505342 -0.122345 5 1 0 -1.179357 -1.618894 -0.359115 6 1 0 -2.556724 0.578224 -0.174384 7 1 0 -1.256783 2.702015 0.070176 8 1 0 1.261833 -1.433962 -0.242267 9 6 0 0.308683 1.576018 1.190326 10 6 0 1.138074 0.354845 1.026344 11 8 0 0.148978 1.941629 -1.155560 12 16 0 1.127582 0.636266 -1.621257 13 8 0 0.608220 -0.028827 -2.808147 14 6 0 0.371513 2.424867 2.216161 15 1 0 -0.249224 3.306537 2.298987 16 1 0 1.047805 2.305129 3.051606 17 6 0 2.157940 0.011793 1.817915 18 1 0 2.745064 -0.884875 1.683982 19 1 0 2.478567 0.600796 2.665736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493930 0.000000 3 C 2.407532 2.641137 0.000000 4 C 1.343237 2.409146 1.507754 0.000000 5 H 1.083732 2.225982 3.444738 2.158509 0.000000 6 H 2.159982 3.441658 2.241426 1.079886 2.599730 7 H 3.377986 3.748745 1.108018 2.216419 4.342873 8 H 2.181689 1.104644 3.745169 3.360950 2.450972 9 C 2.825641 2.489710 1.529948 2.463907 3.850000 10 C 2.475553 1.506880 2.499014 2.863454 3.344493 11 O 2.885082 2.675301 1.446705 2.405378 3.882799 12 S 2.675781 1.880642 2.684810 3.011026 3.464206 13 O 2.995342 2.687909 3.588780 3.444105 3.423668 14 C 4.064472 3.765099 2.511189 3.547303 5.038775 15 H 4.697212 4.613553 2.777165 3.902015 5.673669 16 H 4.749488 4.260307 3.518535 4.439124 5.656079 17 C 3.617372 2.493364 3.776300 4.152934 4.305363 18 H 3.999135 2.769393 4.626936 4.801187 4.484876 19 H 4.508693 3.497807 4.267506 4.843261 5.239957 6 7 8 9 10 6 H 0.000000 7 H 2.502028 0.000000 8 H 4.316813 4.852562 0.000000 9 C 3.326948 2.230087 3.467102 0.000000 10 C 3.891424 3.486948 2.196479 1.485276 0.000000 11 O 3.184714 2.014145 3.669764 2.379571 2.873482 12 S 3.958652 3.579590 2.491081 3.075505 2.662536 13 O 4.161981 4.384117 2.997558 4.318916 3.889893 14 C 4.207062 2.708027 4.661234 1.332978 2.507643 15 H 4.345781 2.519567 5.586912 2.129573 3.500957 16 H 5.136326 3.789139 4.987606 2.131260 2.813084 17 C 5.149578 4.685319 2.671622 2.502083 1.335812 18 H 5.805440 5.611143 2.492369 3.497948 2.133497 19 H 5.781085 5.010478 3.751954 2.799337 2.131904 11 12 13 14 15 11 O 0.000000 12 S 1.696618 0.000000 13 O 2.612402 1.456294 0.000000 14 C 3.413436 4.300757 5.596456 0.000000 15 H 3.735697 4.939054 6.159762 1.081441 0.000000 16 H 4.317438 4.962572 6.322760 1.081516 1.803202 17 C 4.074525 3.644106 4.878906 3.028671 4.108674 18 H 4.774075 3.981799 5.047587 4.107475 5.187670 19 H 4.671951 4.494967 5.818763 2.822947 3.859583 16 17 18 19 16 H 0.000000 17 C 2.830863 0.000000 18 H 3.863574 1.080123 0.000000 19 H 2.258479 1.080984 1.800577 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 0.541535 -0.126378 1.716549 2 6 0 0.334874 0.960119 0.712235 3 6 0 -0.402075 -1.457748 -0.053555 4 6 0 0.171820 -1.360798 1.337332 5 1 0 1.002342 0.124984 2.664678 6 1 0 0.279170 -2.260176 1.925335 7 1 0 -0.676621 -2.481541 -0.376318 8 1 0 0.656556 1.954294 1.070527 9 6 0 -1.526552 -0.428664 -0.185001 10 6 0 -1.070912 0.939701 0.169986 11 8 0 0.611904 -1.068830 -1.009351 12 16 0 1.368812 0.430054 -0.766554 13 8 0 2.734049 0.271546 -0.285104 14 6 0 -2.758987 -0.761063 -0.568985 15 1 0 -3.052456 -1.770763 -0.821764 16 1 0 -3.569291 -0.050707 -0.661059 17 6 0 -1.798806 2.049942 0.021904 18 1 0 -1.449749 3.035737 0.292152 19 1 0 -2.803946 2.054909 -0.375833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649367 0.9800124 0.8639028 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 351.2230116834 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000550 0.000018 -0.000244 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340872072026E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9990 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 0.000003564 0.000091439 -0.000009525 2 6 -0.000102121 -0.000062296 0.000177091 3 6 0.000001648 0.000042741 -0.000005214 4 6 0.000054268 -0.000060628 -0.000056778 5 1 -0.000046587 -0.000012737 -0.000027509 6 1 -0.000021943 -0.000018284 0.000059797 7 1 -0.000027317 -0.000025590 0.000033469 8 1 0.000028761 0.000012030 -0.000020389 9 6 0.000148543 0.000132992 0.000154555 10 6 -0.000009296 -0.000122105 -0.000161556 11 8 -0.000042557 0.000030062 -0.000085256 12 16 0.000132942 -0.000046509 -0.000039854 13 8 -0.000048526 0.000064784 0.000038115 14 6 -0.000097452 0.000000275 -0.000070612 15 1 -0.000016290 -0.000020034 -0.000050376 16 1 0.000025263 -0.000051892 0.000007331 17 6 0.000189248 -0.000027562 0.000139344 18 1 -0.000089755 0.000137304 0.000005187 19 1 -0.000082394 -0.000063988 -0.000087820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189248 RMS 0.000077682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163415 RMS 0.000040496 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 24 25 26 27 28 DE= -1.45D-06 DEPred=-1.39D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 5.7250D-01 3.4125D-02 Trust test= 1.04D+00 RLast= 1.14D-02 DXMaxT set to 3.40D-01 ITU= 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 0 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00312 0.00471 0.01060 0.01186 0.01585 Eigenvalues --- 0.01811 0.02017 0.02294 0.02490 0.04257 Eigenvalues --- 0.04455 0.04496 0.04879 0.06405 0.07100 Eigenvalues --- 0.07491 0.08402 0.10328 0.11329 0.12256 Eigenvalues --- 0.13224 0.14631 0.15506 0.15883 0.16009 Eigenvalues --- 0.16120 0.16540 0.16872 0.18026 0.20754 Eigenvalues --- 0.21676 0.24243 0.26642 0.27497 0.28477 Eigenvalues --- 0.28901 0.29905 0.31050 0.31315 0.31425 Eigenvalues --- 0.31604 0.32392 0.33411 0.36228 0.37042 Eigenvalues --- 0.37265 0.37314 0.46920 0.61772 0.75414 Eigenvalues --- 0.77813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.15844074D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17945 -0.02544 -0.11305 -0.17571 0.13475 Iteration 1 RMS(Cart)= 0.00126117 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82312 0.00001 -0.00006 -0.00004 -0.00010 2.82302 R2 2.53835 -0.00008 -0.00010 -0.00018 -0.00028 2.53807 R3 2.04796 0.00003 0.00009 0.00012 0.00021 2.04817 R4 2.08747 0.00001 -0.00003 0.00001 -0.00002 2.08745 R5 2.84759 -0.00003 -0.00023 0.00008 -0.00015 2.84744 R6 3.55390 0.00006 -0.00002 0.00025 0.00023 3.55413 R7 2.84924 0.00001 -0.00002 0.00025 0.00022 2.84947 R8 2.09385 -0.00001 0.00003 0.00004 0.00007 2.09392 R9 2.89118 0.00001 0.00003 0.00018 0.00021 2.89139 R10 2.73388 0.00005 -0.00023 -0.00004 -0.00027 2.73361 R11 2.04069 0.00002 0.00003 0.00004 0.00007 2.04076 R12 2.80676 0.00005 0.00011 0.00008 0.00019 2.80696 R13 2.51896 -0.00014 -0.00003 -0.00019 -0.00023 2.51874 R14 2.52432 0.00003 0.00002 0.00006 0.00007 2.52439 R15 3.20614 0.00003 0.00028 0.00068 0.00096 3.20710 R16 2.75200 -0.00004 0.00000 -0.00021 -0.00021 2.75179 R17 2.04363 -0.00001 -0.00004 -0.00004 -0.00007 2.04356 R18 2.04377 0.00003 0.00001 0.00006 0.00007 2.04384 R19 2.04114 -0.00016 -0.00008 -0.00036 -0.00044 2.04070 R20 2.04276 -0.00013 -0.00006 -0.00026 -0.00032 2.04245 A1 2.02694 0.00001 0.00006 0.00009 0.00015 2.02709 A2 2.06949 0.00003 -0.00001 0.00026 0.00025 2.06974 A3 2.18606 -0.00005 -0.00008 -0.00024 -0.00032 2.18574 A4 1.97818 0.00001 0.00008 0.00018 0.00026 1.97844 A5 1.94026 0.00001 -0.00004 0.00042 0.00038 1.94063 A6 1.82098 -0.00001 0.00007 -0.00018 -0.00011 1.82087 A7 1.98295 0.00001 -0.00006 0.00013 0.00007 1.98302 A8 1.92688 -0.00001 0.00009 -0.00011 -0.00002 1.92686 A9 1.79889 -0.00001 -0.00015 -0.00055 -0.00070 1.79819 A10 2.00694 -0.00001 -0.00009 -0.00030 -0.00039 2.00655 A11 1.89205 -0.00002 -0.00014 -0.00013 -0.00027 1.89178 A12 1.90223 0.00001 -0.00004 0.00003 -0.00001 1.90222 A13 1.99803 0.00000 0.00010 -0.00020 -0.00011 1.99793 A14 1.80247 0.00001 -0.00001 0.00037 0.00036 1.80284 A15 1.85204 0.00001 0.00020 0.00034 0.00054 1.85258 A16 2.00897 0.00002 0.00004 0.00006 0.00010 2.00908 A17 2.19480 -0.00002 0.00002 -0.00009 -0.00007 2.19473 A18 2.07897 0.00000 -0.00007 0.00010 0.00003 2.07901 A19 1.95377 0.00000 -0.00009 -0.00012 -0.00021 1.95356 A20 2.13715 -0.00009 -0.00011 -0.00028 -0.00039 2.13676 A21 2.19225 0.00010 0.00019 0.00040 0.00059 2.19284 A22 1.96566 0.00000 0.00010 0.00012 0.00022 1.96588 A23 2.13765 0.00011 0.00022 0.00039 0.00061 2.13826 A24 2.17981 -0.00010 -0.00031 -0.00052 -0.00082 2.17898 A25 2.04389 -0.00003 -0.00005 -0.00035 -0.00040 2.04348 A26 1.68732 0.00001 0.00002 0.00017 0.00019 1.68751 A27 1.86097 0.00000 0.00009 0.00013 0.00022 1.86120 A28 1.94914 -0.00007 -0.00022 -0.00089 -0.00111 1.94803 A29 2.15443 -0.00004 -0.00007 -0.00018 -0.00025 2.15418 A30 2.15730 -0.00003 0.00006 -0.00010 -0.00003 2.15727 A31 1.97146 0.00007 0.00000 0.00028 0.00028 1.97174 A32 2.15882 0.00001 0.00006 0.00006 0.00012 2.15895 A33 2.15470 -0.00004 0.00005 -0.00020 -0.00015 2.15455 A34 1.96964 0.00003 -0.00010 0.00013 0.00003 1.96967 D1 -3.13898 0.00001 0.00002 -0.00028 -0.00026 -3.13923 D2 0.88545 -0.00002 0.00007 -0.00098 -0.00091 0.88454 D3 -1.04209 0.00000 0.00022 -0.00043 -0.00021 -1.04230 D4 -0.03517 0.00002 -0.00069 0.00263 0.00194 -0.03323 D5 -2.29393 -0.00001 -0.00065 0.00193 0.00129 -2.29265 D6 2.06171 0.00000 -0.00049 0.00248 0.00199 2.06370 D7 -0.00244 0.00003 -0.00019 0.00076 0.00058 -0.00186 D8 3.10701 0.00004 -0.00024 0.00327 0.00303 3.11004 D9 -3.10339 0.00001 0.00058 -0.00238 -0.00180 -3.10519 D10 0.00606 0.00003 0.00052 0.00013 0.00065 0.00671 D11 -0.79003 0.00002 0.00029 0.00093 0.00122 -0.78881 D12 2.36377 0.00001 -0.00060 0.00167 0.00107 2.36484 D13 -3.04626 -0.00001 0.00027 0.00020 0.00046 -3.04580 D14 0.10753 -0.00002 -0.00062 0.00093 0.00032 0.10785 D15 1.15166 0.00001 0.00028 0.00061 0.00089 1.15255 D16 -1.97774 0.00000 -0.00061 0.00135 0.00075 -1.97699 D17 1.00807 -0.00003 -0.00022 -0.00028 -0.00050 1.00757 D18 -0.99957 0.00005 -0.00001 0.00058 0.00057 -0.99901 D19 3.13907 -0.00002 -0.00003 -0.00023 -0.00026 3.13881 D20 1.13143 0.00005 0.00018 0.00063 0.00080 1.13223 D21 -1.02048 -0.00003 -0.00014 -0.00046 -0.00059 -1.02108 D22 -3.02813 0.00004 0.00007 0.00040 0.00047 -3.02766 D23 3.10931 0.00002 0.00011 0.00017 0.00028 3.10959 D24 -0.00244 0.00000 0.00016 -0.00216 -0.00199 -0.00443 D25 -0.91261 -0.00001 0.00005 -0.00047 -0.00042 -0.91303 D26 2.25884 -0.00002 0.00010 -0.00280 -0.00270 2.25614 D27 1.09591 0.00000 0.00019 -0.00013 0.00007 1.09597 D28 -2.01583 -0.00001 0.00025 -0.00246 -0.00221 -2.01804 D29 0.94645 -0.00001 0.00026 0.00039 0.00064 0.94710 D30 -2.18932 0.00002 0.00110 0.00130 0.00240 -2.18692 D31 -3.07052 -0.00004 0.00010 -0.00031 -0.00022 -3.07073 D32 0.07689 -0.00002 0.00094 0.00060 0.00155 0.07843 D33 -1.09459 -0.00002 0.00027 0.00024 0.00050 -1.09409 D34 2.05282 0.00001 0.00111 0.00115 0.00226 2.05508 D35 -0.92453 0.00000 -0.00015 -0.00046 -0.00061 -0.92514 D36 -3.06601 0.00000 -0.00002 -0.00033 -0.00035 -3.06636 D37 1.10969 -0.00001 -0.00022 -0.00042 -0.00065 1.10904 D38 -0.10775 -0.00001 -0.00041 -0.00075 -0.00117 -0.10892 D39 3.02130 0.00001 0.00050 -0.00151 -0.00100 3.02029 D40 3.02781 -0.00004 -0.00130 -0.00171 -0.00300 3.02481 D41 -0.12633 -0.00002 -0.00038 -0.00246 -0.00284 -0.12917 D42 -0.00894 -0.00002 -0.00093 -0.00127 -0.00220 -0.01115 D43 3.13336 -0.00003 -0.00105 -0.00077 -0.00183 3.13153 D44 3.13929 0.00001 0.00004 -0.00023 -0.00019 3.13909 D45 -0.00160 0.00000 -0.00008 0.00027 0.00019 -0.00141 D46 -0.02014 0.00002 0.00094 -0.00006 0.00088 -0.01926 D47 3.12889 0.00004 0.00104 -0.00021 0.00083 3.12972 D48 3.13518 0.00000 -0.00006 0.00077 0.00071 3.13589 D49 0.00103 0.00002 0.00004 0.00061 0.00065 0.00168 D50 -0.06882 0.00002 0.00020 0.00059 0.00079 -0.06803 D51 1.86653 0.00001 0.00024 0.00057 0.00081 1.86734 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005166 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-6.974301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765618 -0.627441 -0.214881 2 6 0 0.719508 -0.475646 -0.159839 3 6 0 -0.665194 1.765976 0.025845 4 6 0 -1.480175 0.506044 -0.122672 5 1 0 -1.180713 -1.618419 -0.357621 6 1 0 -2.556474 0.579178 -0.172336 7 1 0 -1.255729 2.702526 0.069714 8 1 0 1.261108 -1.434880 -0.241981 9 6 0 0.309412 1.576064 1.189957 10 6 0 1.138565 0.354645 1.025677 11 8 0 0.149660 1.941583 -1.156409 12 16 0 1.128307 0.635313 -1.621319 13 8 0 0.608145 -0.028836 -2.808253 14 6 0 0.370329 2.423828 2.216648 15 1 0 -0.250389 3.305530 2.298764 16 1 0 1.045071 2.303208 3.053266 17 6 0 2.158751 0.012491 1.817288 18 1 0 2.746490 -0.883535 1.683625 19 1 0 2.478835 0.601928 2.664798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493878 0.000000 3 C 2.407589 2.641353 0.000000 4 C 1.343087 2.409087 1.507873 0.000000 5 H 1.083842 2.226182 3.444842 2.158291 0.000000 6 H 2.159840 3.441638 2.241586 1.079924 2.599323 7 H 3.377853 3.749005 1.108054 2.216285 4.342673 8 H 2.181814 1.104631 3.745378 3.360961 2.451439 9 C 2.825720 2.489908 1.530059 2.463850 3.849700 10 C 2.475761 1.506798 2.499013 2.863464 3.344480 11 O 2.885150 2.675981 1.446564 2.405357 3.883499 12 S 2.675737 1.880764 2.684808 3.011118 3.465229 13 O 2.995185 2.688148 3.588155 3.443766 3.425257 14 C 4.063613 3.765177 2.510914 3.546078 5.037097 15 H 4.695971 4.613320 2.776409 3.900365 5.671610 16 H 4.748483 4.260524 3.518367 4.437708 5.653974 17 C 3.618171 2.493738 3.776062 4.153170 4.306056 18 H 4.000602 2.770088 4.626849 4.801910 4.486610 19 H 4.508922 3.497852 4.266614 4.842823 5.239967 6 7 8 9 10 6 H 0.000000 7 H 2.501826 0.000000 8 H 4.316853 4.852810 0.000000 9 C 3.326098 2.230141 3.467270 0.000000 10 C 3.890883 3.486984 2.196446 1.485377 0.000000 11 O 3.185547 2.014331 3.670422 2.380033 2.873639 12 S 3.959838 3.580027 2.491166 3.075529 2.661855 13 O 4.163239 4.383727 2.998178 4.318638 3.889399 14 C 4.204302 2.707594 4.661327 1.332857 2.508010 15 H 4.342506 2.518528 5.586726 2.129292 3.501095 16 H 5.133023 3.788763 4.987849 2.131163 2.813673 17 C 5.149087 4.684974 2.672309 2.501672 1.335851 18 H 5.805649 5.610910 2.493652 3.497526 2.133403 19 H 5.779636 5.009386 3.752441 2.798302 2.131710 11 12 13 14 15 11 O 0.000000 12 S 1.697125 0.000000 13 O 2.611772 1.456185 0.000000 14 C 3.414493 4.301547 5.596584 0.000000 15 H 3.736122 4.939425 6.159278 1.081404 0.000000 16 H 4.319016 4.963925 6.323508 1.081553 1.803370 17 C 4.074398 3.643315 4.878701 3.028611 4.108514 18 H 4.773951 3.980963 5.047772 4.107178 5.187288 19 H 4.671333 4.493978 5.818216 2.822402 3.859030 16 17 18 19 16 H 0.000000 17 C 2.831132 0.000000 18 H 3.863429 1.079892 0.000000 19 H 2.258526 1.080815 1.800262 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 0.541199 -0.128318 1.716473 2 6 0 0.334932 0.959542 0.713635 3 6 0 -0.402195 -1.457441 -0.055509 4 6 0 0.171125 -1.362034 1.335850 5 1 0 1.000248 0.121781 2.665914 6 1 0 0.275844 -2.261734 1.923906 7 1 0 -0.677174 -2.480964 -0.378881 8 1 0 0.656660 1.953273 1.073076 9 6 0 -1.526579 -0.427962 -0.185948 10 6 0 -1.070299 0.940012 0.170143 11 8 0 0.612343 -1.068200 -1.010366 12 16 0 1.369081 0.431043 -0.765722 13 8 0 2.734028 0.270732 -0.284374 14 6 0 -2.759386 -0.760601 -0.568108 15 1 0 -3.052388 -1.770180 -0.821747 16 1 0 -3.570252 -0.050547 -0.657978 17 6 0 -1.798235 2.050229 0.021733 18 1 0 -1.449479 3.035919 0.291825 19 1 0 -2.803103 2.054933 -0.376238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650204 0.9800784 0.8638574 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 351.2228192522 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000363 0.000088 0.000089 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340877199258E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9990 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 0.000032924 -0.000114051 0.000151380 2 6 -0.000013636 0.000036593 0.000037531 3 6 -0.000013636 0.000023785 -0.000051455 4 6 -0.000031260 0.000087177 0.000090506 5 1 0.000006835 0.000025063 -0.000092421 6 1 0.000000056 0.000005464 -0.000031865 7 1 0.000007321 -0.000022485 0.000008567 8 1 0.000012877 0.000007386 -0.000011941 9 6 -0.000003989 -0.000062337 -0.000032085 10 6 -0.000037283 -0.000032790 -0.000000298 11 8 0.000046692 -0.000051153 -0.000050785 12 16 0.000038198 0.000065931 0.000035617 13 8 -0.000046630 0.000002309 -0.000050064 14 6 -0.000003240 0.000059525 0.000018408 15 1 -0.000033530 -0.000002742 -0.000011076 16 1 0.000022322 -0.000026534 -0.000006778 17 6 0.000094030 -0.000024601 0.000026049 18 1 -0.000041667 0.000027739 -0.000003431 19 1 -0.000036383 -0.000004282 -0.000025860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151380 RMS 0.000045682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066380 RMS 0.000021515 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 24 25 26 27 28 29 DE= -5.13D-07 DEPred=-6.97D-07 R= 7.35D-01 Trust test= 7.35D-01 RLast= 9.95D-03 DXMaxT set to 3.40D-01 ITU= 0 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 0 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00325 0.00669 0.01029 0.01191 0.01628 Eigenvalues --- 0.01803 0.01964 0.02316 0.02494 0.03990 Eigenvalues --- 0.04374 0.04463 0.04783 0.06317 0.07094 Eigenvalues --- 0.07559 0.08251 0.10309 0.10950 0.12317 Eigenvalues --- 0.13070 0.14368 0.15067 0.15853 0.15985 Eigenvalues --- 0.16109 0.16279 0.17215 0.17943 0.20750 Eigenvalues --- 0.22066 0.24481 0.26639 0.27646 0.28456 Eigenvalues --- 0.29097 0.29731 0.31125 0.31353 0.31457 Eigenvalues --- 0.31603 0.32242 0.33040 0.35677 0.37014 Eigenvalues --- 0.37265 0.37284 0.46975 0.62202 0.75938 Eigenvalues --- 0.78043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.61170180D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72391 0.49717 -0.16033 -0.08718 0.02643 Iteration 1 RMS(Cart)= 0.00061383 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 0.00000 -0.00005 0.00001 -0.00004 2.82298 R2 2.53807 0.00007 0.00004 0.00002 0.00006 2.53813 R3 2.04817 -0.00001 -0.00001 0.00007 0.00006 2.04823 R4 2.08745 0.00000 -0.00002 0.00000 -0.00002 2.08743 R5 2.84744 -0.00004 -0.00005 -0.00012 -0.00017 2.84727 R6 3.55413 0.00005 -0.00002 0.00017 0.00014 3.55427 R7 2.84947 -0.00004 0.00000 0.00003 0.00003 2.84950 R8 2.09392 -0.00002 0.00001 0.00000 0.00001 2.09393 R9 2.89139 -0.00002 0.00002 -0.00002 0.00001 2.89140 R10 2.73361 0.00003 -0.00012 0.00008 -0.00004 2.73357 R11 2.04076 0.00000 -0.00001 0.00003 0.00003 2.04079 R12 2.80696 0.00000 -0.00005 0.00008 0.00003 2.80699 R13 2.51874 0.00002 0.00003 -0.00010 -0.00007 2.51866 R14 2.52439 0.00001 0.00006 0.00004 0.00010 2.52449 R15 3.20710 -0.00006 0.00002 0.00022 0.00023 3.20734 R16 2.75179 0.00006 0.00008 0.00003 0.00011 2.75190 R17 2.04356 0.00002 -0.00002 -0.00001 -0.00003 2.04353 R18 2.04384 0.00001 -0.00004 0.00005 0.00001 2.04385 R19 2.04070 -0.00005 0.00013 -0.00031 -0.00018 2.04052 R20 2.04245 -0.00003 0.00011 -0.00025 -0.00014 2.04230 A1 2.02709 -0.00001 -0.00002 0.00004 0.00002 2.02711 A2 2.06974 0.00001 -0.00005 0.00011 0.00006 2.06980 A3 2.18574 0.00000 0.00005 -0.00023 -0.00019 2.18555 A4 1.97844 0.00000 0.00000 0.00019 0.00019 1.97864 A5 1.94063 -0.00001 -0.00019 0.00025 0.00006 1.94069 A6 1.82087 0.00001 0.00012 -0.00010 0.00001 1.82088 A7 1.98302 0.00001 -0.00002 0.00011 0.00009 1.98311 A8 1.92686 -0.00001 0.00002 -0.00025 -0.00024 1.92663 A9 1.79819 0.00000 0.00011 -0.00029 -0.00017 1.79801 A10 2.00655 -0.00001 0.00006 -0.00020 -0.00014 2.00641 A11 1.89178 -0.00002 0.00012 -0.00039 -0.00028 1.89150 A12 1.90222 0.00003 -0.00007 0.00023 0.00017 1.90239 A13 1.99793 0.00001 0.00002 -0.00009 -0.00007 1.99785 A14 1.80284 0.00000 -0.00011 0.00026 0.00015 1.80298 A15 1.85258 -0.00001 -0.00005 0.00031 0.00026 1.85284 A16 2.00908 -0.00001 0.00001 -0.00001 0.00000 2.00907 A17 2.19473 0.00001 0.00001 -0.00005 -0.00004 2.19470 A18 2.07901 0.00000 -0.00004 0.00002 -0.00002 2.07898 A19 1.95356 0.00002 0.00002 -0.00005 -0.00003 1.95353 A20 2.13676 -0.00004 0.00003 -0.00027 -0.00024 2.13651 A21 2.19284 0.00001 -0.00005 0.00032 0.00027 2.19312 A22 1.96588 -0.00002 0.00001 0.00004 0.00005 1.96592 A23 2.13826 0.00001 -0.00002 0.00033 0.00031 2.13857 A24 2.17898 0.00000 0.00001 -0.00037 -0.00036 2.17862 A25 2.04348 0.00001 -0.00005 -0.00012 -0.00017 2.04331 A26 1.68751 0.00000 0.00004 0.00005 0.00009 1.68760 A27 1.86120 0.00002 0.00004 0.00010 0.00014 1.86134 A28 1.94803 -0.00003 0.00010 -0.00067 -0.00057 1.94746 A29 2.15418 -0.00001 0.00004 -0.00016 -0.00012 2.15406 A30 2.15727 -0.00003 0.00007 -0.00018 -0.00011 2.15716 A31 1.97174 0.00004 -0.00011 0.00034 0.00023 1.97197 A32 2.15895 -0.00001 0.00001 0.00006 0.00007 2.15902 A33 2.15455 -0.00003 0.00005 -0.00023 -0.00017 2.15437 A34 1.96967 0.00003 -0.00007 0.00016 0.00010 1.96977 D1 -3.13923 0.00002 0.00040 -0.00035 0.00005 -3.13918 D2 0.88454 0.00002 0.00060 -0.00090 -0.00029 0.88424 D3 -1.04230 0.00001 0.00050 -0.00062 -0.00012 -1.04243 D4 -0.03323 -0.00002 -0.00037 -0.00262 -0.00299 -0.03623 D5 -2.29265 -0.00002 -0.00017 -0.00317 -0.00334 -2.29598 D6 2.06370 -0.00003 -0.00028 -0.00289 -0.00317 2.06053 D7 -0.00186 0.00001 -0.00066 0.00103 0.00037 -0.00149 D8 3.11004 -0.00002 -0.00145 -0.00038 -0.00183 3.10821 D9 -3.10519 0.00006 0.00018 0.00346 0.00364 -3.10156 D10 0.00671 0.00003 -0.00061 0.00204 0.00143 0.00814 D11 -0.78881 -0.00002 -0.00039 0.00072 0.00033 -0.78848 D12 2.36484 -0.00001 -0.00018 0.00049 0.00032 2.36515 D13 -3.04580 -0.00002 -0.00020 0.00013 -0.00007 -3.04587 D14 0.10785 -0.00001 0.00001 -0.00010 -0.00008 0.10776 D15 1.15255 -0.00001 -0.00028 0.00055 0.00027 1.15282 D16 -1.97699 0.00000 -0.00007 0.00033 0.00026 -1.97672 D17 1.00757 0.00000 -0.00001 -0.00015 -0.00016 1.00741 D18 -0.99901 0.00002 -0.00015 0.00053 0.00038 -0.99863 D19 3.13881 -0.00001 0.00006 -0.00011 -0.00005 3.13876 D20 1.13223 0.00002 -0.00007 0.00056 0.00049 1.13272 D21 -1.02108 0.00000 0.00011 -0.00027 -0.00016 -1.02124 D22 -3.02766 0.00002 -0.00003 0.00040 0.00038 -3.02728 D23 3.10959 0.00000 0.00033 -0.00025 0.00008 3.10967 D24 -0.00443 0.00003 0.00106 0.00106 0.00213 -0.00230 D25 -0.91303 -0.00001 0.00051 -0.00088 -0.00038 -0.91341 D26 2.25614 0.00002 0.00124 0.00043 0.00167 2.25781 D27 1.09597 -0.00002 0.00048 -0.00061 -0.00013 1.09584 D28 -2.01804 0.00001 0.00121 0.00070 0.00191 -2.01613 D29 0.94710 0.00003 -0.00029 0.00071 0.00042 0.94752 D30 -2.18692 0.00002 -0.00084 0.00068 -0.00016 -2.18708 D31 -3.07073 0.00001 -0.00010 0.00003 -0.00007 -3.07080 D32 0.07843 0.00000 -0.00064 -0.00001 -0.00065 0.07778 D33 -1.09409 0.00001 -0.00025 0.00048 0.00023 -1.09386 D34 2.05508 0.00000 -0.00079 0.00044 -0.00035 2.05473 D35 -0.92514 0.00000 0.00001 -0.00018 -0.00016 -0.92530 D36 -3.06636 0.00000 0.00004 -0.00020 -0.00016 -3.06652 D37 1.10904 -0.00001 0.00009 -0.00036 -0.00027 1.10877 D38 -0.10892 0.00000 0.00030 -0.00074 -0.00045 -0.10936 D39 3.02029 -0.00001 0.00008 -0.00051 -0.00043 3.01986 D40 3.02481 0.00001 0.00087 -0.00071 0.00016 3.02496 D41 -0.12917 0.00000 0.00065 -0.00047 0.00017 -0.12900 D42 -0.01115 0.00002 0.00091 0.00032 0.00123 -0.00992 D43 3.13153 0.00001 0.00050 0.00012 0.00063 3.13216 D44 3.13909 0.00001 0.00029 0.00028 0.00056 3.13966 D45 -0.00141 0.00000 -0.00012 0.00008 -0.00004 -0.00145 D46 -0.01926 -0.00001 -0.00033 0.00028 -0.00005 -0.01930 D47 3.12972 0.00000 0.00016 0.00050 0.00066 3.13038 D48 3.13589 0.00000 -0.00009 0.00003 -0.00006 3.13583 D49 0.00168 0.00001 0.00040 0.00024 0.00065 0.00233 D50 -0.06803 -0.00001 -0.00009 0.00034 0.00024 -0.06779 D51 1.86734 0.00001 0.00000 0.00029 0.00028 1.86762 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004566 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-4.763070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765770 -0.627580 -0.214377 2 6 0 0.719359 -0.475984 -0.159473 3 6 0 -0.665041 1.765894 0.026060 4 6 0 -1.480205 0.506005 -0.121990 5 1 0 -1.181018 -1.618103 -0.360038 6 1 0 -2.556430 0.579414 -0.173138 7 1 0 -1.255612 2.702418 0.070139 8 1 0 1.261008 -1.435162 -0.241794 9 6 0 0.309505 1.575829 1.190202 10 6 0 1.138681 0.354427 1.025752 11 8 0 0.149550 1.941406 -1.156360 12 16 0 1.128214 0.634919 -1.621079 13 8 0 0.607451 -0.028812 -2.808055 14 6 0 0.370563 2.423952 2.216538 15 1 0 -0.250713 3.305244 2.298655 16 1 0 1.045608 2.303656 3.052963 17 6 0 2.159101 0.012770 1.817365 18 1 0 2.747018 -0.883070 1.684000 19 1 0 2.478617 0.602335 2.664902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493856 0.000000 3 C 2.407628 2.641402 0.000000 4 C 1.343118 2.409105 1.507890 0.000000 5 H 1.083874 2.226229 3.444814 2.158243 0.000000 6 H 2.159860 3.441634 2.241599 1.079937 2.599186 7 H 3.377837 3.749064 1.108059 2.216210 4.342525 8 H 2.181919 1.104619 3.745420 3.361061 2.451722 9 C 2.825609 2.489888 1.530062 2.463622 3.850468 10 C 2.475721 1.506709 2.499007 2.863363 3.345488 11 O 2.885279 2.676236 1.446540 2.405494 3.882608 12 S 2.675797 1.880840 2.684760 3.011268 3.463941 13 O 2.995234 2.688395 3.587814 3.443731 3.423048 14 C 4.063551 3.765198 2.510719 3.545783 5.038289 15 H 4.695499 4.613146 2.775960 3.899604 5.672165 16 H 4.748552 4.260585 3.518189 4.437523 5.655672 17 C 3.618411 2.493918 3.775976 4.153183 4.307810 18 H 4.001099 2.770472 4.626870 4.802139 4.488633 19 H 4.508768 3.497837 4.266139 4.842346 5.241520 6 7 8 9 10 6 H 0.000000 7 H 2.501691 0.000000 8 H 4.316950 4.852860 0.000000 9 C 3.326427 2.230098 3.467281 0.000000 10 C 3.891246 3.486961 2.196421 1.485395 0.000000 11 O 3.184977 2.014429 3.670556 2.380249 2.873760 12 S 3.959320 3.580140 2.491043 3.075532 2.661673 13 O 4.162075 4.383449 2.998441 4.318530 3.889364 14 C 4.204778 2.707216 4.661443 1.332819 2.508168 15 H 4.342377 2.517837 5.586647 2.129176 3.501145 16 H 5.133753 3.788386 4.988044 2.131070 2.813848 17 C 5.149701 4.684792 2.672679 2.501498 1.335904 18 H 5.806408 5.610822 2.494336 3.497355 2.133410 19 H 5.779852 5.008754 3.752712 2.797763 2.131596 11 12 13 14 15 11 O 0.000000 12 S 1.697249 0.000000 13 O 2.611423 1.456243 0.000000 14 C 3.414402 4.301393 5.596311 0.000000 15 H 3.735959 4.939270 6.158803 1.081389 0.000000 16 H 4.318859 4.963686 6.323284 1.081557 1.803499 17 C 4.074429 3.643171 4.878919 3.028532 4.108434 18 H 4.774112 3.981001 5.048372 4.107010 5.187115 19 H 4.671157 4.493806 5.818322 2.821916 3.858639 16 17 18 19 16 H 0.000000 17 C 2.831029 0.000000 18 H 3.863169 1.079797 0.000000 19 H 2.258007 1.080739 1.800177 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 0.541245 -0.128478 1.716528 2 6 0 0.334832 0.959578 0.713965 3 6 0 -0.402069 -1.457349 -0.055741 4 6 0 0.171058 -1.362140 1.335730 5 1 0 1.003100 0.120811 2.664857 6 1 0 0.277337 -2.262188 1.922998 7 1 0 -0.677161 -2.480857 -0.379083 8 1 0 0.656643 1.953292 1.073342 9 6 0 -1.526595 -0.427958 -0.185686 10 6 0 -1.070278 0.940023 0.170407 11 8 0 0.612441 -1.068028 -1.010560 12 16 0 1.368903 0.431456 -0.765678 13 8 0 2.733923 0.270542 -0.284564 14 6 0 -2.759209 -0.760867 -0.568102 15 1 0 -3.051961 -1.770650 -0.821160 16 1 0 -3.570122 -0.050892 -0.658212 17 6 0 -1.798558 2.050045 0.021755 18 1 0 -1.450237 3.035816 0.291735 19 1 0 -2.803525 2.054137 -0.375765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650171 0.9801043 0.8638769 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 351.2238158466 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000037 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879280052E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9990 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 0.000015181 -0.000078559 -0.000051949 2 6 -0.000000640 0.000044026 0.000036525 3 6 -0.000067498 -0.000015425 0.000054858 4 6 -0.000008634 0.000082666 -0.000063474 5 1 0.000015499 0.000014760 0.000034520 6 1 0.000003389 -0.000002909 0.000030492 7 1 0.000018378 -0.000016206 -0.000009703 8 1 0.000002790 -0.000005296 0.000002392 9 6 0.000031402 -0.000037138 -0.000143079 10 6 0.000014438 0.000003009 0.000096711 11 8 0.000052611 -0.000095231 -0.000011819 12 16 -0.000023247 0.000076639 -0.000002891 13 8 -0.000017188 0.000006536 -0.000009539 14 6 -0.000010969 0.000032691 0.000083723 15 1 -0.000011491 0.000022432 -0.000008018 16 1 0.000013890 -0.000014220 0.000002379 17 6 -0.000014304 -0.000038469 -0.000018849 18 1 -0.000012822 -0.000003950 -0.000017574 19 1 -0.000000785 0.000024644 -0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143079 RMS 0.000041495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085764 RMS 0.000018878 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 17 20 19 21 22 23 24 25 26 27 28 29 30 DE= -2.08D-07 DEPred=-4.76D-07 R= 4.37D-01 Trust test= 4.37D-01 RLast= 8.19D-03 DXMaxT set to 3.40D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 -1 0 -1 1 0 -1 0 1 1 1 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00325 0.01013 0.01135 0.01392 0.01463 Eigenvalues --- 0.01811 0.01997 0.02262 0.02466 0.03995 Eigenvalues --- 0.04364 0.04472 0.04741 0.06124 0.07356 Eigenvalues --- 0.07484 0.08192 0.10146 0.11278 0.12457 Eigenvalues --- 0.13109 0.14427 0.15034 0.15852 0.15974 Eigenvalues --- 0.16113 0.16232 0.17545 0.18009 0.20714 Eigenvalues --- 0.22220 0.23996 0.26140 0.27739 0.28535 Eigenvalues --- 0.28951 0.29817 0.30994 0.31354 0.31596 Eigenvalues --- 0.31784 0.32222 0.32842 0.36040 0.37089 Eigenvalues --- 0.37267 0.37302 0.47005 0.62512 0.76226 Eigenvalues --- 0.79132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-8.83419462D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68784 0.26402 -0.07375 0.04527 0.07662 Iteration 1 RMS(Cart)= 0.00029411 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82298 -0.00001 0.00005 -0.00008 -0.00003 2.82294 R2 2.53813 0.00004 0.00003 0.00010 0.00013 2.53826 R3 2.04823 -0.00002 -0.00006 -0.00003 -0.00008 2.04814 R4 2.08743 0.00001 0.00002 -0.00001 0.00001 2.08744 R5 2.84727 -0.00001 0.00010 -0.00015 -0.00005 2.84722 R6 3.55427 0.00003 0.00001 0.00020 0.00021 3.55448 R7 2.84950 -0.00004 -0.00006 -0.00009 -0.00015 2.84935 R8 2.09393 -0.00002 -0.00004 -0.00006 -0.00010 2.09383 R9 2.89140 0.00000 -0.00005 0.00000 -0.00005 2.89135 R10 2.73357 0.00000 0.00017 -0.00004 0.00013 2.73370 R11 2.04079 -0.00001 -0.00002 0.00000 -0.00002 2.04077 R12 2.80699 -0.00001 -0.00002 -0.00001 -0.00003 2.80696 R13 2.51866 0.00009 0.00005 0.00007 0.00012 2.51879 R14 2.52449 -0.00004 -0.00006 0.00003 -0.00003 2.52446 R15 3.20734 -0.00008 -0.00041 -0.00023 -0.00065 3.20669 R16 2.75190 0.00001 -0.00005 0.00007 0.00002 2.75192 R17 2.04353 0.00002 0.00003 0.00003 0.00006 2.04359 R18 2.04385 0.00001 0.00001 0.00002 0.00003 2.04388 R19 2.04052 0.00000 0.00005 -0.00006 0.00000 2.04052 R20 2.04230 0.00001 0.00004 -0.00002 0.00002 2.04232 A1 2.02711 -0.00001 -0.00003 -0.00005 -0.00008 2.02702 A2 2.06980 0.00000 -0.00002 0.00004 0.00001 2.06982 A3 2.18555 0.00001 0.00009 0.00000 0.00009 2.18565 A4 1.97864 -0.00001 -0.00009 0.00004 -0.00004 1.97859 A5 1.94069 0.00002 0.00001 -0.00006 -0.00005 1.94065 A6 1.82088 -0.00001 -0.00010 0.00001 -0.00009 1.82079 A7 1.98311 -0.00001 -0.00001 -0.00003 -0.00005 1.98307 A8 1.92663 0.00001 0.00003 -0.00007 -0.00004 1.92659 A9 1.79801 0.00001 0.00017 0.00012 0.00029 1.79831 A10 2.00641 0.00000 0.00010 0.00002 0.00012 2.00653 A11 1.89150 0.00002 0.00010 0.00002 0.00013 1.89163 A12 1.90239 -0.00001 -0.00001 -0.00005 -0.00005 1.90233 A13 1.99785 0.00000 0.00003 0.00006 0.00009 1.99795 A14 1.80298 0.00001 -0.00004 -0.00004 -0.00009 1.80289 A15 1.85284 -0.00001 -0.00022 -0.00003 -0.00025 1.85259 A16 2.00907 -0.00001 -0.00002 0.00001 0.00000 2.00907 A17 2.19470 0.00001 0.00000 -0.00001 0.00000 2.19469 A18 2.07898 0.00001 0.00003 0.00000 0.00003 2.07902 A19 1.95353 0.00001 0.00004 0.00005 0.00009 1.95362 A20 2.13651 0.00001 0.00011 -0.00008 0.00003 2.13654 A21 2.19312 -0.00002 -0.00015 0.00003 -0.00013 2.19299 A22 1.96592 -0.00002 -0.00006 -0.00005 -0.00010 1.96582 A23 2.13857 -0.00004 -0.00019 0.00003 -0.00016 2.13841 A24 2.17862 0.00005 0.00024 0.00002 0.00026 2.17888 A25 2.04331 0.00003 0.00019 0.00006 0.00026 2.04357 A26 1.68760 -0.00001 -0.00008 -0.00003 -0.00011 1.68749 A27 1.86134 0.00001 -0.00016 0.00002 -0.00014 1.86120 A28 1.94746 -0.00001 0.00039 -0.00016 0.00023 1.94769 A29 2.15406 0.00000 0.00005 -0.00005 0.00000 2.15406 A30 2.15716 -0.00002 0.00000 -0.00011 -0.00012 2.15704 A31 1.97197 0.00002 -0.00005 0.00017 0.00012 1.97209 A32 2.15902 -0.00002 -0.00006 -0.00005 -0.00011 2.15891 A33 2.15437 -0.00001 0.00003 -0.00008 -0.00004 2.15433 A34 1.96977 0.00003 0.00002 0.00012 0.00015 1.96992 D1 -3.13918 0.00000 -0.00015 0.00031 0.00016 -3.13903 D2 0.88424 0.00001 -0.00007 0.00037 0.00030 0.88454 D3 -1.04243 0.00000 -0.00022 0.00025 0.00003 -1.04240 D4 -0.03623 0.00001 0.00086 0.00003 0.00088 -0.03534 D5 -2.29598 0.00002 0.00094 0.00008 0.00103 -2.29496 D6 2.06053 0.00001 0.00079 -0.00004 0.00075 2.06128 D7 -0.00149 0.00000 0.00017 -0.00036 -0.00019 -0.00168 D8 3.10821 0.00002 0.00071 0.00008 0.00079 3.10899 D9 -3.10156 -0.00002 -0.00091 -0.00005 -0.00096 -3.10252 D10 0.00814 0.00000 -0.00038 0.00038 0.00001 0.00815 D11 -0.78848 -0.00001 -0.00022 -0.00021 -0.00043 -0.78891 D12 2.36515 0.00000 -0.00033 0.00001 -0.00032 2.36483 D13 -3.04587 0.00000 -0.00009 -0.00020 -0.00029 -3.04616 D14 0.10776 0.00000 -0.00020 0.00002 -0.00018 0.10758 D15 1.15282 -0.00001 -0.00023 -0.00017 -0.00040 1.15243 D16 -1.97672 0.00000 -0.00035 0.00005 -0.00029 -1.97702 D17 1.00741 0.00001 0.00023 0.00009 0.00032 1.00773 D18 -0.99863 0.00002 -0.00011 0.00027 0.00015 -0.99848 D19 3.13876 0.00000 0.00009 0.00011 0.00019 3.13895 D20 1.13272 0.00001 -0.00026 0.00028 0.00002 1.13274 D21 -1.02124 -0.00001 0.00019 0.00010 0.00029 -1.02096 D22 -3.02728 0.00000 -0.00016 0.00028 0.00012 -3.02716 D23 3.10967 0.00000 -0.00029 0.00017 -0.00012 3.10955 D24 -0.00230 -0.00002 -0.00079 -0.00023 -0.00102 -0.00332 D25 -0.91341 0.00001 -0.00007 0.00029 0.00022 -0.91319 D26 2.25781 0.00000 -0.00057 -0.00011 -0.00068 2.25712 D27 1.09584 0.00000 -0.00028 0.00024 -0.00004 1.09579 D28 -2.01613 -0.00002 -0.00078 -0.00016 -0.00095 -2.01708 D29 0.94752 -0.00001 -0.00020 -0.00012 -0.00031 0.94720 D30 -2.18708 0.00000 0.00007 0.00025 0.00033 -2.18676 D31 -3.07080 0.00000 0.00005 -0.00001 0.00004 -3.07077 D32 0.07778 0.00001 0.00032 0.00036 0.00067 0.07846 D33 -1.09386 0.00000 -0.00013 -0.00005 -0.00018 -1.09404 D34 2.05473 0.00001 0.00014 0.00031 0.00046 2.05518 D35 -0.92530 -0.00001 0.00025 0.00009 0.00034 -0.92496 D36 -3.06652 0.00000 0.00017 0.00011 0.00028 -3.06625 D37 1.10877 0.00000 0.00025 0.00007 0.00032 1.10910 D38 -0.10936 0.00002 0.00033 0.00011 0.00044 -0.10892 D39 3.01986 0.00001 0.00045 -0.00011 0.00033 3.02019 D40 3.02496 0.00001 0.00005 -0.00027 -0.00022 3.02474 D41 -0.12900 0.00000 0.00017 -0.00050 -0.00033 -0.12933 D42 -0.00992 -0.00001 -0.00035 -0.00021 -0.00057 -0.01048 D43 3.13216 0.00000 -0.00001 -0.00029 -0.00030 3.13185 D44 3.13966 0.00000 -0.00004 0.00021 0.00016 3.13982 D45 -0.00145 0.00001 0.00029 0.00013 0.00043 -0.00103 D46 -0.01930 -0.00001 -0.00003 -0.00015 -0.00019 -0.01949 D47 3.13038 -0.00002 -0.00042 0.00007 -0.00035 3.13003 D48 3.13583 0.00001 -0.00016 0.00009 -0.00007 3.13576 D49 0.00233 -0.00001 -0.00054 0.00031 -0.00023 0.00210 D50 -0.06779 -0.00001 -0.00027 -0.00016 -0.00043 -0.06822 D51 1.86762 0.00000 -0.00038 -0.00019 -0.00057 1.86705 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.573064D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1081 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4465 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3328 -DE/DX = 0.0001 ! ! R14 R(10,17) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.6972 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.4562 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0798 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1446 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.591 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3676 -DE/DX = 0.0 ! ! A5 A(1,2,10) 111.1935 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.3288 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.624 -DE/DX = 0.0 ! ! A8 A(8,2,12) 110.3876 -DE/DX = 0.0 ! ! A9 A(10,2,12) 103.0187 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9586 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.3751 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.9988 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.4686 -DE/DX = 0.0 ! ! A14 A(7,3,11) 103.3032 -DE/DX = 0.0 ! ! A15 A(9,3,11) 106.16 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1115 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7469 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1171 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.929 -DE/DX = 0.0 ! ! A20 A(3,9,14) 122.4132 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.6565 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.6391 -DE/DX = 0.0 ! ! A23 A(2,10,17) 122.5311 -DE/DX = 0.0 ! ! A24 A(9,10,17) 124.8259 -DE/DX = 0.0001 ! ! A25 A(3,11,12) 117.0731 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.6922 -DE/DX = 0.0 ! ! A27 A(2,12,13) 106.6468 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.5814 -DE/DX = 0.0 ! ! A29 A(9,14,15) 123.4183 -DE/DX = 0.0 ! ! A30 A(9,14,16) 123.5962 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9855 -DE/DX = 0.0 ! ! A32 A(10,17,18) 123.7025 -DE/DX = 0.0 ! ! A33 A(10,17,19) 123.4365 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8595 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.862 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.6635 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -59.7266 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0756 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -131.5502 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 118.0598 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0856 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.0873 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7063 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4667 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -45.1768 -DE/DX = 0.0 ! ! D12 D(1,2,10,17) 135.5133 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -174.5156 -DE/DX = 0.0 ! ! D14 D(8,2,10,17) 6.1744 -DE/DX = 0.0 ! ! D15 D(12,2,10,9) 66.052 -DE/DX = 0.0 ! ! D16 D(12,2,10,17) -113.258 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 57.7204 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -57.2172 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) 179.8376 -DE/DX = 0.0 ! ! D20 D(8,2,12,13) 64.9 -DE/DX = 0.0 ! ! D21 D(10,2,12,11) -58.5129 -DE/DX = 0.0 ! ! D22 D(10,2,12,13) -173.4505 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.1707 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.1319 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -52.3345 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 129.3628 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 62.787 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) -115.5157 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 54.2888 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) -125.3106 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -175.9442 -DE/DX = 0.0 ! ! D32 D(7,3,9,14) 4.4565 -DE/DX = 0.0 ! ! D33 D(11,3,9,10) -62.6736 -DE/DX = 0.0 ! ! D34 D(11,3,9,14) 117.7271 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) -53.0158 -DE/DX = 0.0 ! ! D36 D(7,3,11,12) -175.6988 -DE/DX = 0.0 ! ! D37 D(9,3,11,12) 63.5281 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -6.2661 -DE/DX = 0.0 ! ! D39 D(3,9,10,17) 173.0252 -DE/DX = 0.0 ! ! D40 D(14,9,10,2) 173.3177 -DE/DX = 0.0 ! ! D41 D(14,9,10,17) -7.3911 -DE/DX = 0.0 ! ! D42 D(3,9,14,15) -0.5682 -DE/DX = 0.0 ! ! D43 D(3,9,14,16) 179.4594 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 179.8892 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -0.0832 -DE/DX = 0.0 ! ! D46 D(2,10,17,18) -1.1061 -DE/DX = 0.0 ! ! D47 D(2,10,17,19) 179.3576 -DE/DX = 0.0 ! ! D48 D(9,10,17,18) 179.6698 -DE/DX = 0.0 ! ! D49 D(9,10,17,19) 0.1334 -DE/DX = 0.0 ! ! D50 D(3,11,12,2) -3.8842 -DE/DX = 0.0 ! ! D51 D(3,11,12,13) 107.007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765770 -0.627580 -0.214377 2 6 0 0.719359 -0.475984 -0.159473 3 6 0 -0.665041 1.765894 0.026060 4 6 0 -1.480205 0.506005 -0.121990 5 1 0 -1.181018 -1.618103 -0.360038 6 1 0 -2.556430 0.579414 -0.173138 7 1 0 -1.255612 2.702418 0.070139 8 1 0 1.261008 -1.435162 -0.241794 9 6 0 0.309505 1.575829 1.190202 10 6 0 1.138681 0.354427 1.025752 11 8 0 0.149550 1.941406 -1.156360 12 16 0 1.128214 0.634919 -1.621079 13 8 0 0.607451 -0.028812 -2.808055 14 6 0 0.370563 2.423952 2.216538 15 1 0 -0.250713 3.305244 2.298655 16 1 0 1.045608 2.303656 3.052963 17 6 0 2.159101 0.012770 1.817365 18 1 0 2.747018 -0.883070 1.684000 19 1 0 2.478617 0.602335 2.664902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493856 0.000000 3 C 2.407628 2.641402 0.000000 4 C 1.343118 2.409105 1.507890 0.000000 5 H 1.083874 2.226229 3.444814 2.158243 0.000000 6 H 2.159860 3.441634 2.241599 1.079937 2.599186 7 H 3.377837 3.749064 1.108059 2.216210 4.342525 8 H 2.181919 1.104619 3.745420 3.361061 2.451722 9 C 2.825609 2.489888 1.530062 2.463622 3.850468 10 C 2.475721 1.506709 2.499007 2.863363 3.345488 11 O 2.885279 2.676236 1.446540 2.405494 3.882608 12 S 2.675797 1.880840 2.684760 3.011268 3.463941 13 O 2.995234 2.688395 3.587814 3.443731 3.423048 14 C 4.063551 3.765198 2.510719 3.545783 5.038289 15 H 4.695499 4.613146 2.775960 3.899604 5.672165 16 H 4.748552 4.260585 3.518189 4.437523 5.655672 17 C 3.618411 2.493918 3.775976 4.153183 4.307810 18 H 4.001099 2.770472 4.626870 4.802139 4.488633 19 H 4.508768 3.497837 4.266139 4.842346 5.241520 6 7 8 9 10 6 H 0.000000 7 H 2.501691 0.000000 8 H 4.316950 4.852860 0.000000 9 C 3.326427 2.230098 3.467281 0.000000 10 C 3.891246 3.486961 2.196421 1.485395 0.000000 11 O 3.184977 2.014429 3.670556 2.380249 2.873760 12 S 3.959320 3.580140 2.491043 3.075532 2.661673 13 O 4.162075 4.383449 2.998441 4.318530 3.889364 14 C 4.204778 2.707216 4.661443 1.332819 2.508168 15 H 4.342377 2.517837 5.586647 2.129176 3.501145 16 H 5.133753 3.788386 4.988044 2.131070 2.813848 17 C 5.149701 4.684792 2.672679 2.501498 1.335904 18 H 5.806408 5.610822 2.494336 3.497355 2.133410 19 H 5.779852 5.008754 3.752712 2.797763 2.131596 11 12 13 14 15 11 O 0.000000 12 S 1.697249 0.000000 13 O 2.611423 1.456243 0.000000 14 C 3.414402 4.301393 5.596311 0.000000 15 H 3.735959 4.939270 6.158803 1.081389 0.000000 16 H 4.318859 4.963686 6.323284 1.081557 1.803499 17 C 4.074429 3.643171 4.878919 3.028532 4.108434 18 H 4.774112 3.981001 5.048372 4.107010 5.187115 19 H 4.671157 4.493806 5.818322 2.821916 3.858639 16 17 18 19 16 H 0.000000 17 C 2.831029 0.000000 18 H 3.863169 1.079797 0.000000 19 H 2.258007 1.080739 1.800177 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 0.541245 -0.128478 1.716528 2 6 0 0.334832 0.959578 0.713965 3 6 0 -0.402069 -1.457349 -0.055741 4 6 0 0.171058 -1.362140 1.335730 5 1 0 1.003100 0.120811 2.664857 6 1 0 0.277337 -2.262188 1.922998 7 1 0 -0.677161 -2.480857 -0.379083 8 1 0 0.656643 1.953292 1.073342 9 6 0 -1.526595 -0.427958 -0.185686 10 6 0 -1.070278 0.940023 0.170407 11 8 0 0.612441 -1.068028 -1.010560 12 16 0 1.368903 0.431456 -0.765678 13 8 0 2.733923 0.270542 -0.284564 14 6 0 -2.759209 -0.760867 -0.568102 15 1 0 -3.051961 -1.770650 -0.821160 16 1 0 -3.570122 -0.050892 -0.658212 17 6 0 -1.798558 2.050045 0.021755 18 1 0 -1.450237 3.035816 0.291735 19 1 0 -2.803525 2.054137 -0.375765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650171 0.9801043 0.8638769 ********************************************************************** 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 -- -1.17485 -1.11400 -1.04101 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78429 -0.71287 Alpha occ. eigenvalues -- -0.64620 -0.64049 -0.61299 -0.60073 -0.56065 Alpha occ. eigenvalues -- -0.54967 -0.53120 -0.52524 -0.50994 -0.48442 Alpha occ. eigenvalues -- -0.47775 -0.47415 -0.45597 -0.43656 -0.41084 Alpha occ. eigenvalues -- -0.40023 -0.38630 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00287 0.01383 0.03074 0.04614 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19812 0.20259 0.20495 0.20580 0.20897 Alpha virt. eigenvalues -- 0.21123 0.21382 0.21590 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22676 0.23115 0.26573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422734 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269273 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845584 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850702 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818476 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909757 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572687 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812570 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659516 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320881 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841009 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840578 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384528 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838203 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834864 Mulliken charges: 1 1 C -0.062112 2 C -0.422734 3 C 0.161561 4 C -0.269273 5 H 0.154416 6 H 0.169315 7 H 0.149298 8 H 0.181524 9 C -0.047402 10 C 0.090243 11 O -0.572687 12 S 1.187430 13 O -0.659516 14 C -0.320881 15 H 0.158991 16 H 0.159422 17 C -0.384528 18 H 0.161797 19 H 0.165136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092304 2 C -0.241209 3 C 0.310859 4 C -0.099958 9 C -0.047402 10 C 0.090243 11 O -0.572687 12 S 1.187430 13 O -0.659516 14 C -0.002468 17 C -0.057595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6542 Y= 1.1142 Z= 0.5424 Tot= 3.8586 N-N= 3.512238158466D+02 E-N=-6.304174174817D+02 KE=-3.450279033957D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|CJC415|07-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7657703404,-0.6275798695,-0.2143771879|C,0.719 359044,-0.4759843126,-0.1594734907|C,-0.6650406949,1.7658941828,0.0260 59582|C,-1.4802046962,0.506004941,-0.1219898352|H,-1.1810177568,-1.618 1031286,-0.360037664|H,-2.5564295171,0.5794137553,-0.1731380424|H,-1.2 556122089,2.7024184607,0.0701391318|H,1.2610082386,-1.4351619128,-0.24 17941696|C,0.309505163,1.5758288049,1.1902016548|C,1.1386808798,0.3544 269692,1.0257518914|O,0.1495504713,1.9414060169,-1.1563600576|S,1.1282 14057,0.6349188903,-1.6210792841|O,0.6074514128,-0.0288121423,-2.80805 47082|C,0.3705631238,2.423951681,2.2165379903|H,-0.2507129516,3.305243 8244,2.298654684|H,1.0456084106,2.3036555123,3.0529632186|C,2.15910140 22,0.0127699455,1.8173646023|H,2.7470178848,-0.8830702212,1.6839998797 |H,2.4786168879,0.6023352326,2.6649024248||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0340879|RMSD=9.532e-009|RMSF=4.149e-005|Dipole=0.3217993 ,0.002648,1.4835989|PG=C01 [X(C8H8O2S1)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 18:25:46 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7657703404,-0.6275798695,-0.2143771879 C,0,0.719359044,-0.4759843126,-0.1594734907 C,0,-0.6650406949,1.7658941828,0.026059582 C,0,-1.4802046962,0.506004941,-0.1219898352 H,0,-1.1810177568,-1.6181031286,-0.360037664 H,0,-2.5564295171,0.5794137553,-0.1731380424 H,0,-1.2556122089,2.7024184607,0.0701391318 H,0,1.2610082386,-1.4351619128,-0.2417941696 C,0,0.309505163,1.5758288049,1.1902016548 C,0,1.1386808798,0.3544269692,1.0257518914 O,0,0.1495504713,1.9414060169,-1.1563600576 S,0,1.128214057,0.6349188903,-1.6210792841 O,0,0.6074514128,-0.0288121423,-2.8080547082 C,0,0.3705631238,2.423951681,2.2165379903 H,0,-0.2507129516,3.3052438244,2.298654684 H,0,1.0456084106,2.3036555123,3.0529632186 C,0,2.1591014022,0.0127699455,1.8173646023 H,0,2.7470178848,-0.8830702212,1.6839998797 H,0,2.4786168879,0.6023352326,2.6649024248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0839 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.5067 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5079 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1081 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.4465 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3328 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.6972 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4562 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0798 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1446 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.591 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.3676 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 111.1935 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.3288 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 113.624 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 110.3876 calculate D2E/DX2 analytically ! ! A9 A(10,2,12) 103.0187 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9586 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.3751 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 108.9988 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.4686 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 103.3032 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 106.16 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1115 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7469 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1171 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 111.929 calculate D2E/DX2 analytically ! ! A20 A(3,9,14) 122.4132 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 125.6565 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 112.6391 calculate D2E/DX2 analytically ! ! A23 A(2,10,17) 122.5311 calculate D2E/DX2 analytically ! ! A24 A(9,10,17) 124.8259 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 117.0731 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 96.6922 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 106.6468 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 111.5814 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 123.4183 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 123.5962 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9855 calculate D2E/DX2 analytically ! ! A32 A(10,17,18) 123.7025 calculate D2E/DX2 analytically ! ! A33 A(10,17,19) 123.4365 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8595 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.862 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 50.6635 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -59.7266 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -2.0756 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -131.5502 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) 118.0598 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0856 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 178.0873 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -177.7063 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.4667 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -45.1768 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,17) 135.5133 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) -174.5156 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,17) 6.1744 calculate D2E/DX2 analytically ! ! D15 D(12,2,10,9) 66.052 calculate D2E/DX2 analytically ! ! D16 D(12,2,10,17) -113.258 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 57.7204 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -57.2172 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,11) 179.8376 calculate D2E/DX2 analytically ! ! D20 D(8,2,12,13) 64.9 calculate D2E/DX2 analytically ! ! D21 D(10,2,12,11) -58.5129 calculate D2E/DX2 analytically ! ! D22 D(10,2,12,13) -173.4505 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 178.1707 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -0.1319 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -52.3345 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 129.3628 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,1) 62.787 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,6) -115.5157 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 54.2888 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,14) -125.3106 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,10) -175.9442 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,14) 4.4565 calculate D2E/DX2 analytically ! ! D33 D(11,3,9,10) -62.6736 calculate D2E/DX2 analytically ! ! D34 D(11,3,9,14) 117.7271 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) -53.0158 calculate D2E/DX2 analytically ! ! D36 D(7,3,11,12) -175.6988 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,12) 63.5281 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) -6.2661 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,17) 173.0252 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,2) 173.3177 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,17) -7.3911 calculate D2E/DX2 analytically ! ! D42 D(3,9,14,15) -0.5682 calculate D2E/DX2 analytically ! ! D43 D(3,9,14,16) 179.4594 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 179.8892 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) -0.0832 calculate D2E/DX2 analytically ! ! D46 D(2,10,17,18) -1.1061 calculate D2E/DX2 analytically ! ! D47 D(2,10,17,19) 179.3576 calculate D2E/DX2 analytically ! ! D48 D(9,10,17,18) 179.6698 calculate D2E/DX2 analytically ! ! D49 D(9,10,17,19) 0.1334 calculate D2E/DX2 analytically ! ! D50 D(3,11,12,2) -3.8842 calculate D2E/DX2 analytically ! ! D51 D(3,11,12,13) 107.007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765770 -0.627580 -0.214377 2 6 0 0.719359 -0.475984 -0.159473 3 6 0 -0.665041 1.765894 0.026060 4 6 0 -1.480205 0.506005 -0.121990 5 1 0 -1.181018 -1.618103 -0.360038 6 1 0 -2.556430 0.579414 -0.173138 7 1 0 -1.255612 2.702418 0.070139 8 1 0 1.261008 -1.435162 -0.241794 9 6 0 0.309505 1.575829 1.190202 10 6 0 1.138681 0.354427 1.025752 11 8 0 0.149550 1.941406 -1.156360 12 16 0 1.128214 0.634919 -1.621079 13 8 0 0.607451 -0.028812 -2.808055 14 6 0 0.370563 2.423952 2.216538 15 1 0 -0.250713 3.305244 2.298655 16 1 0 1.045608 2.303656 3.052963 17 6 0 2.159101 0.012770 1.817365 18 1 0 2.747018 -0.883070 1.684000 19 1 0 2.478617 0.602335 2.664902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493856 0.000000 3 C 2.407628 2.641402 0.000000 4 C 1.343118 2.409105 1.507890 0.000000 5 H 1.083874 2.226229 3.444814 2.158243 0.000000 6 H 2.159860 3.441634 2.241599 1.079937 2.599186 7 H 3.377837 3.749064 1.108059 2.216210 4.342525 8 H 2.181919 1.104619 3.745420 3.361061 2.451722 9 C 2.825609 2.489888 1.530062 2.463622 3.850468 10 C 2.475721 1.506709 2.499007 2.863363 3.345488 11 O 2.885279 2.676236 1.446540 2.405494 3.882608 12 S 2.675797 1.880840 2.684760 3.011268 3.463941 13 O 2.995234 2.688395 3.587814 3.443731 3.423048 14 C 4.063551 3.765198 2.510719 3.545783 5.038289 15 H 4.695499 4.613146 2.775960 3.899604 5.672165 16 H 4.748552 4.260585 3.518189 4.437523 5.655672 17 C 3.618411 2.493918 3.775976 4.153183 4.307810 18 H 4.001099 2.770472 4.626870 4.802139 4.488633 19 H 4.508768 3.497837 4.266139 4.842346 5.241520 6 7 8 9 10 6 H 0.000000 7 H 2.501691 0.000000 8 H 4.316950 4.852860 0.000000 9 C 3.326427 2.230098 3.467281 0.000000 10 C 3.891246 3.486961 2.196421 1.485395 0.000000 11 O 3.184977 2.014429 3.670556 2.380249 2.873760 12 S 3.959320 3.580140 2.491043 3.075532 2.661673 13 O 4.162075 4.383449 2.998441 4.318530 3.889364 14 C 4.204778 2.707216 4.661443 1.332819 2.508168 15 H 4.342377 2.517837 5.586647 2.129176 3.501145 16 H 5.133753 3.788386 4.988044 2.131070 2.813848 17 C 5.149701 4.684792 2.672679 2.501498 1.335904 18 H 5.806408 5.610822 2.494336 3.497355 2.133410 19 H 5.779852 5.008754 3.752712 2.797763 2.131596 11 12 13 14 15 11 O 0.000000 12 S 1.697249 0.000000 13 O 2.611423 1.456243 0.000000 14 C 3.414402 4.301393 5.596311 0.000000 15 H 3.735959 4.939270 6.158803 1.081389 0.000000 16 H 4.318859 4.963686 6.323284 1.081557 1.803499 17 C 4.074429 3.643171 4.878919 3.028532 4.108434 18 H 4.774112 3.981001 5.048372 4.107010 5.187115 19 H 4.671157 4.493806 5.818322 2.821916 3.858639 16 17 18 19 16 H 0.000000 17 C 2.831029 0.000000 18 H 3.863169 1.079797 0.000000 19 H 2.258007 1.080739 1.800177 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 0.541245 -0.128478 1.716528 2 6 0 0.334832 0.959578 0.713965 3 6 0 -0.402069 -1.457349 -0.055741 4 6 0 0.171058 -1.362140 1.335730 5 1 0 1.003100 0.120811 2.664857 6 1 0 0.277337 -2.262188 1.922998 7 1 0 -0.677161 -2.480857 -0.379083 8 1 0 0.656643 1.953292 1.073342 9 6 0 -1.526595 -0.427958 -0.185686 10 6 0 -1.070278 0.940023 0.170407 11 8 0 0.612441 -1.068028 -1.010560 12 16 0 1.368903 0.431456 -0.765678 13 8 0 2.733923 0.270542 -0.284564 14 6 0 -2.759209 -0.760867 -0.568102 15 1 0 -3.051961 -1.770650 -0.821160 16 1 0 -3.570122 -0.050892 -0.658212 17 6 0 -1.798558 2.050045 0.021755 18 1 0 -1.450237 3.035816 0.291735 19 1 0 -2.803525 2.054137 -0.375765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650171 0.9801043 0.8638769 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 351.2238158466 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340879280040E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17485 -1.11400 -1.04101 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80176 -0.78429 -0.71287 Alpha occ. eigenvalues -- -0.64620 -0.64049 -0.61299 -0.60073 -0.56065 Alpha occ. eigenvalues -- -0.54967 -0.53120 -0.52524 -0.50994 -0.48442 Alpha occ. eigenvalues -- -0.47775 -0.47415 -0.45597 -0.43656 -0.41084 Alpha occ. eigenvalues -- -0.40023 -0.38630 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00287 0.01383 0.03074 0.04614 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11457 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13532 0.14638 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19812 0.20259 0.20495 0.20580 0.20897 Alpha virt. eigenvalues -- 0.21123 0.21382 0.21590 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22676 0.23115 0.26573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062112 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422733 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838439 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269272 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845584 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850702 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818476 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047402 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909757 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572687 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812570 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659516 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320881 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841009 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840578 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384528 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838203 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834864 Mulliken charges: 1 1 C -0.062112 2 C -0.422733 3 C 0.161561 4 C -0.269272 5 H 0.154416 6 H 0.169315 7 H 0.149298 8 H 0.181524 9 C -0.047402 10 C 0.090243 11 O -0.572687 12 S 1.187430 13 O -0.659516 14 C -0.320881 15 H 0.158991 16 H 0.159422 17 C -0.384528 18 H 0.161797 19 H 0.165136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092304 2 C -0.241209 3 C 0.310859 4 C -0.099958 9 C -0.047402 10 C 0.090243 11 O -0.572687 12 S 1.187430 13 O -0.659516 14 C -0.002468 17 C -0.057595 APT charges: 1 1 C 0.005041 2 C -0.587240 3 C 0.368066 4 C -0.387613 5 H 0.172494 6 H 0.204250 7 H 0.105463 8 H 0.174053 9 C -0.057702 10 C 0.227562 11 O -0.777592 12 S 1.476321 13 O -0.775108 14 C -0.411329 15 H 0.206528 16 H 0.174708 17 C -0.514712 18 H 0.210533 19 H 0.186289 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177535 2 C -0.413187 3 C 0.473529 4 C -0.183363 9 C -0.057702 10 C 0.227562 11 O -0.777592 12 S 1.476321 13 O -0.775108 14 C -0.030093 17 C -0.117890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6542 Y= 1.1142 Z= 0.5424 Tot= 3.8586 N-N= 3.512238158466D+02 E-N=-6.304174174459D+02 KE=-3.450279033961D+01 Exact polarizability: 118.135 7.061 107.587 5.896 8.031 57.170 Approx polarizability: 88.057 8.808 85.164 7.802 8.359 44.210 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 --- -0.9292 -0.2394 -0.1270 0.3822 0.8057 2.4118 Low frequencies --- 61.4548 114.7465 173.0631 Diagonal vibrational polarizability: 21.0912701 26.0501086 22.2878531 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 -- 61.4546 114.7465 173.0631 Red. masses -- 3.9454 6.6716 5.4288 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3062 3.4195 5.5078 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 -0.02 0.03 0.13 3 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 5 1 0.04 0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 6 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 7 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 8 1 0.06 0.03 -0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 9 6 0.03 0.02 -0.04 0.02 0.00 0.01 0.01 -0.03 0.10 10 6 -0.01 0.01 0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 11 8 0.02 -0.10 0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 12 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 13 8 0.00 0.02 -0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 14 6 0.10 0.06 -0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 15 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 16 1 0.13 0.08 -0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 17 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 18 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 19 1 -0.12 -0.02 0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 4 5 6 A A A Frequencies -- 217.0844 288.5325 300.3875 Red. masses -- 6.8221 8.0440 3.0525 Frc consts -- 0.1894 0.3946 0.1623 IR Inten -- 19.7668 10.6965 2.0140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 0.08 -0.02 -0.02 0.06 -0.02 -0.03 2 6 0.00 0.02 0.06 0.03 -0.04 -0.03 -0.03 0.03 0.04 3 6 0.07 0.04 -0.06 -0.14 0.01 0.09 0.01 -0.01 -0.03 4 6 -0.18 0.04 0.05 -0.07 0.00 0.06 0.08 -0.02 -0.05 5 1 -0.47 0.04 0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 6 1 -0.36 0.04 0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 7 1 0.13 0.03 -0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 8 1 -0.05 0.02 0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 9 6 0.04 0.00 -0.07 -0.18 -0.08 0.10 0.04 0.01 -0.02 10 6 0.01 0.01 -0.04 -0.02 -0.11 0.03 0.00 0.02 0.01 11 8 0.13 0.05 0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 12 16 0.03 0.13 0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 13 8 0.11 -0.29 -0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 14 6 0.03 -0.10 0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 15 1 0.09 -0.13 0.13 -0.24 0.10 -0.16 -0.27 0.33 -0.01 16 1 -0.04 -0.17 0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 17 6 -0.06 -0.03 0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 18 1 -0.13 -0.02 0.12 -0.20 -0.11 -0.26 -0.41 -0.03 -0.10 19 1 -0.06 -0.07 0.04 -0.15 -0.35 0.01 -0.16 -0.34 -0.16 7 8 9 A A A Frequencies -- 349.0307 362.2859 394.3195 Red. masses -- 3.9311 4.6292 2.7057 Frc consts -- 0.2822 0.3580 0.2479 IR Inten -- 8.5107 12.1224 5.3284 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 5 1 0.63 -0.12 -0.34 -0.03 -0.04 0.01 -0.18 0.16 0.06 6 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 7 1 -0.09 0.05 -0.06 -0.21 0.10 -0.01 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 9 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 10 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 11 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 12 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 13 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 14 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 15 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 16 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 17 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 18 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 19 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 10 11 12 A A A Frequencies -- 445.6691 470.3210 529.7139 Red. masses -- 3.3105 3.8513 3.1578 Frc consts -- 0.3874 0.5019 0.5221 IR Inten -- 15.1337 4.3123 20.9102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 6 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 7 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 0.02 -0.03 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.12 10 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 11 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 12 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 13 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 15 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 16 1 -0.06 0.01 0.22 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 18 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 19 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 13 14 15 A A A Frequencies -- 559.9681 609.5305 615.2689 Red. masses -- 2.6946 2.2189 1.6033 Frc consts -- 0.4978 0.4857 0.3576 IR Inten -- 8.0618 10.6759 7.3276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.05 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 5 1 -0.26 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 6 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 7 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 8 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 9 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 10 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 11 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 12 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 13 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 14 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 15 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 16 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 17 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 18 1 0.00 -0.01 -0.34 -0.13 -0.09 0.44 0.11 0.05 -0.29 19 1 -0.10 -0.37 0.36 0.22 0.00 -0.44 -0.17 -0.03 0.39 16 17 18 A A A Frequencies -- 629.2869 699.5038 752.8004 Red. masses -- 2.6808 3.4255 4.6456 Frc consts -- 0.6255 0.9875 1.5512 IR Inten -- 58.3405 41.8659 4.2571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 0.11 -0.09 -0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 6 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 7 1 0.20 0.04 -0.24 -0.09 -0.14 0.12 0.05 0.05 -0.11 8 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 10 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 11 8 0.12 0.19 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 12 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 13 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 14 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 16 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 18 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 19 1 -0.10 -0.02 0.31 -0.12 0.04 0.38 -0.03 0.07 0.06 19 20 21 A A A Frequencies -- 819.6842 841.0850 860.3176 Red. masses -- 2.2686 3.9834 1.9087 Frc consts -- 0.8981 1.6603 0.8323 IR Inten -- 11.3533 4.8875 7.3957 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.08 -0.08 0.02 0.07 0.13 0.11 0.01 -0.13 -0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.20 -0.08 0.03 0.03 5 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.12 6 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 10 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 11 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 12 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 14 6 -0.13 -0.04 -0.04 -0.08 0.03 -0.02 -0.06 -0.06 -0.03 15 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 16 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 18 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 19 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 22 23 24 A A A Frequencies -- 930.0413 947.7493 965.4356 Red. masses -- 1.7856 1.5817 1.5873 Frc consts -- 0.9100 0.8370 0.8717 IR Inten -- 7.6879 4.3700 1.9217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.04 0.02 -0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 -0.11 -0.06 -0.02 0.06 0.03 -0.01 3 6 0.00 0.17 0.03 0.00 0.05 -0.01 0.03 0.02 -0.01 4 6 -0.04 -0.03 0.02 0.05 0.01 -0.04 0.12 -0.03 -0.05 5 1 -0.16 -0.06 0.06 0.14 0.09 -0.12 0.64 -0.18 -0.26 6 1 0.09 -0.16 -0.21 -0.30 0.04 0.06 -0.49 0.03 0.16 7 1 -0.13 0.16 0.07 -0.08 0.05 0.02 -0.03 0.02 0.01 8 1 0.12 0.03 0.03 -0.25 -0.02 0.04 0.26 0.00 -0.12 9 6 0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 11 8 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.03 -0.01 0.03 12 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.13 -0.01 0.03 -0.06 0.00 -0.01 -0.01 -0.01 15 1 -0.55 0.12 -0.12 -0.24 0.06 -0.06 -0.04 0.00 0.01 16 1 0.42 0.40 0.18 0.20 0.18 0.08 0.00 0.01 0.01 17 6 -0.04 -0.01 -0.02 0.12 0.05 0.05 -0.04 -0.03 -0.02 18 1 0.13 -0.07 0.05 -0.42 0.24 -0.13 0.17 -0.10 0.06 19 1 -0.03 0.19 0.00 0.10 -0.57 -0.03 -0.03 0.21 0.01 25 26 27 A A A Frequencies -- 1027.3539 1030.3153 1041.7222 Red. masses -- 3.5203 1.3596 1.3570 Frc consts -- 2.1891 0.8504 0.8676 IR Inten -- 104.8214 34.9080 108.8409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 4 6 -0.07 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 5 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 6 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 7 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 8 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 9 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 10 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 11 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 12 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 15 1 0.18 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 16 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 0.15 0.10 -0.63 17 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.05 18 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.20 19 1 -0.01 -0.11 0.06 -0.24 -0.09 0.61 0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4206 1076.8277 1086.2744 Red. masses -- 1.7467 4.1803 1.6193 Frc consts -- 1.1770 2.8560 1.1258 IR Inten -- 36.4550 178.9939 55.1663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 5 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 6 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 7 1 0.24 -0.19 0.70 -0.15 0.01 -0.05 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 10 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 11 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 12 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 13 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 16 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 17 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 18 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 19 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 31 32 33 A A A Frequencies -- 1115.3718 1146.6525 1192.5204 Red. masses -- 1.7674 1.1695 1.2259 Frc consts -- 1.2955 0.9060 1.0272 IR Inten -- 89.0916 1.9819 3.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 6 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.23 0.10 -0.12 9 6 -0.02 0.03 0.01 0.01 -0.03 0.00 -0.01 0.04 -0.01 10 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 11 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 12 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.09 0.04 17 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 19 1 0.00 0.01 0.00 0.00 0.05 0.01 -0.01 0.05 0.01 34 35 36 A A A Frequencies -- 1198.2715 1229.9750 1262.9591 Red. masses -- 1.9599 2.0912 1.8205 Frc consts -- 1.6580 1.8640 1.7109 IR Inten -- 21.1736 8.1145 42.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 0.01 0.04 -0.01 0.00 0.06 -0.02 0.02 0.53 -0.22 6 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 -0.05 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.40 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 6 -0.06 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 10 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 11 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 12 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 18 1 0.20 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 19 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 37 38 39 A A A Frequencies -- 1311.2919 1313.5925 1330.6588 Red. masses -- 2.1569 2.4586 1.2083 Frc consts -- 2.1851 2.4995 1.2605 IR Inten -- 13.7507 7.5382 18.6899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 3 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 4 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 5 1 -0.07 -0.62 0.14 -0.01 -0.14 0.00 0.00 0.04 -0.02 6 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 9 6 0.04 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 10 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 11 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 15 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 16 1 -0.16 -0.21 -0.09 0.39 0.47 0.18 -0.24 -0.32 -0.12 17 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 18 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 19 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 40 41 42 A A A Frequencies -- 1350.1499 1734.5273 1790.7351 Red. masses -- 1.4352 8.5865 9.7864 Frc consts -- 1.5415 15.2204 18.4900 IR Inten -- 48.4955 12.5594 9.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.23 0.00 0.06 10 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 11 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.19 -0.04 -0.06 15 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 1 -0.23 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 18 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 19 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 43 44 45 A A A Frequencies -- 1805.2269 2706.1588 2720.0087 Red. masses -- 9.9131 1.0677 1.0706 Frc consts -- 19.0336 4.6069 4.6668 IR Inten -- 0.7502 56.5905 41.2860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 6 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 6 -0.09 0.15 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 18 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 19 1 -0.08 0.00 -0.03 -0.01 0.00 0.00 -0.18 0.01 -0.07 46 47 48 A A A Frequencies -- 2723.8535 2728.9204 2756.2933 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7833 4.7971 4.8028 IR Inten -- 86.3443 70.6513 107.6178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 -0.01 0.00 -0.01 0.02 0.01 0.04 0.38 0.22 0.79 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.33 -0.21 7 1 0.02 0.09 0.03 0.01 0.03 0.01 0.00 0.00 0.00 8 1 0.03 0.09 0.03 -0.08 -0.25 -0.09 0.03 0.09 0.03 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.22 0.60 0.16 0.05 0.13 0.04 0.00 0.01 0.00 16 1 -0.55 0.43 -0.07 -0.11 0.09 -0.01 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.06 0.04 0.03 0.00 0.00 0.00 18 1 0.03 0.11 0.03 -0.16 -0.59 -0.14 0.00 -0.01 0.00 19 1 0.13 -0.01 0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 49 50 51 A A A Frequencies -- 2773.3202 2781.3897 2789.8310 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8984 4.8104 4.8375 IR Inten -- 153.5482 176.4105 145.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 6 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 0.02 0.05 0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 15 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.22 -0.03 17 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 18 1 0.01 0.03 0.01 0.11 0.32 0.09 0.20 0.58 0.16 19 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.917531841.376762089.11840 X 0.99940 -0.01034 0.03313 Y 0.01009 0.99992 0.00783 Z -0.03321 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66502 0.98010 0.86388 Zero-point vibrational energy 353083.2 (Joules/Mol) 84.38891 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.42 165.09 249.00 312.34 415.13 (Kelvin) 432.19 502.18 521.25 567.34 641.22 676.69 762.14 805.67 876.98 885.23 905.40 1006.43 1083.11 1179.34 1210.13 1237.80 1338.12 1363.60 1389.04 1478.13 1482.39 1498.80 1538.66 1549.31 1562.90 1604.77 1649.78 1715.77 1724.04 1769.66 1817.11 1886.65 1889.96 1914.52 1942.56 2495.59 2576.47 2597.32 3893.55 3913.48 3919.01 3926.30 3965.69 3990.18 4001.79 4013.94 Zero-point correction= 0.134482 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099695 Sum of electronic and zero-point Energies= 0.100394 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.984 95.397 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.022 24.320 Vibration 1 0.597 1.973 4.410 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.968 1.012 0.434 Vibration 15 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.139151D-45 -45.856512 -105.588522 Total V=0 0.100211D+17 16.000915 36.843469 Vib (Bot) 0.222370D-59 -59.652924 -137.355933 Vib (Bot) 1 0.335968D+01 0.526298 1.211845 Vib (Bot) 2 0.178307D+01 0.251168 0.578336 Vib (Bot) 3 0.116329D+01 0.065689 0.151254 Vib (Bot) 4 0.912291D+00 -0.039867 -0.091797 Vib (Bot) 5 0.663309D+00 -0.178284 -0.410515 Vib (Bot) 6 0.632967D+00 -0.198619 -0.457338 Vib (Bot) 7 0.528938D+00 -0.276595 -0.636884 Vib (Bot) 8 0.505157D+00 -0.296574 -0.682887 Vib (Bot) 9 0.453881D+00 -0.343058 -0.789919 Vib (Bot) 10 0.386135D+00 -0.413260 -0.951567 Vib (Bot) 11 0.358540D+00 -0.445463 -1.025716 Vib (Bot) 12 0.301996D+00 -0.519998 -1.197341 Vib (Bot) 13 0.277564D+00 -0.556636 -1.281702 Vib (Bot) 14 0.242571D+00 -0.615161 -1.416462 Vib (Bot) 15 0.238872D+00 -0.621835 -1.431828 Vib (V=0) 0.160142D+03 2.204504 5.076058 Vib (V=0) 1 0.389668D+01 0.590695 1.360125 Vib (V=0) 2 0.235185D+01 0.371409 0.855201 Vib (V=0) 3 0.176619D+01 0.247039 0.568827 Vib (V=0) 4 0.154032D+01 0.187612 0.431993 Vib (V=0) 5 0.133065D+01 0.124064 0.285667 Vib (V=0) 6 0.130663D+01 0.116152 0.267449 Vib (V=0) 7 0.122786D+01 0.089148 0.205270 Vib (V=0) 8 0.121076D+01 0.083059 0.191250 Vib (V=0) 9 0.117528D+01 0.070143 0.161510 Vib (V=0) 10 0.113174D+01 0.053748 0.123760 Vib (V=0) 11 0.111526D+01 0.047378 0.109092 Vib (V=0) 12 0.108412D+01 0.035079 0.080773 Vib (V=0) 13 0.107188D+01 0.030145 0.069410 Vib (V=0) 14 0.105573D+01 0.023555 0.054237 Vib (V=0) 15 0.105413D+01 0.022894 0.052715 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730966D+06 5.863897 13.502123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015180 -0.000078558 -0.000051951 2 6 -0.000000639 0.000044025 0.000036525 3 6 -0.000067496 -0.000015425 0.000054857 4 6 -0.000008634 0.000082665 -0.000063472 5 1 0.000015499 0.000014761 0.000034520 6 1 0.000003388 -0.000002909 0.000030494 7 1 0.000018378 -0.000016206 -0.000009703 8 1 0.000002790 -0.000005296 0.000002392 9 6 0.000031400 -0.000037139 -0.000143076 10 6 0.000014436 0.000003007 0.000096711 11 8 0.000052609 -0.000095229 -0.000011819 12 16 -0.000023243 0.000076640 -0.000002890 13 8 -0.000017190 0.000006535 -0.000009539 14 6 -0.000010968 0.000032692 0.000083722 15 1 -0.000011491 0.000022432 -0.000008018 16 1 0.000013890 -0.000014220 0.000002379 17 6 -0.000014302 -0.000038468 -0.000018850 18 1 -0.000012822 -0.000003950 -0.000017576 19 1 -0.000000785 0.000024644 -0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143076 RMS 0.000041494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085764 RMS 0.000018878 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03438 0.03847 0.04407 0.04494 0.04932 Eigenvalues --- 0.05570 0.05670 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09957 0.10555 Eigenvalues --- 0.10638 0.10682 0.13682 0.14404 0.14868 Eigenvalues --- 0.15875 0.16367 0.19893 0.25074 0.25899 Eigenvalues --- 0.26170 0.26822 0.26903 0.27138 0.27831 Eigenvalues --- 0.28047 0.28225 0.30536 0.32657 0.34454 Eigenvalues --- 0.36092 0.43422 0.48662 0.64718 0.77172 Eigenvalues --- 0.78176 Angle between quadratic step and forces= 60.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036359 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82298 -0.00001 0.00000 0.00000 0.00000 2.82298 R2 2.53813 0.00004 0.00000 0.00011 0.00011 2.53823 R3 2.04823 -0.00002 0.00000 -0.00012 -0.00012 2.04811 R4 2.08743 0.00001 0.00000 0.00003 0.00003 2.08746 R5 2.84727 -0.00001 0.00000 0.00002 0.00002 2.84728 R6 3.55427 0.00003 0.00000 0.00016 0.00016 3.55444 R7 2.84950 -0.00004 0.00000 -0.00013 -0.00013 2.84936 R8 2.09393 -0.00002 0.00000 -0.00010 -0.00010 2.09382 R9 2.89140 0.00000 0.00000 -0.00005 -0.00005 2.89135 R10 2.73357 0.00000 0.00000 0.00017 0.00017 2.73373 R11 2.04079 -0.00001 0.00000 -0.00002 -0.00002 2.04077 R12 2.80699 -0.00001 0.00000 -0.00007 -0.00007 2.80692 R13 2.51866 0.00009 0.00000 0.00014 0.00014 2.51880 R14 2.52449 -0.00004 0.00000 -0.00004 -0.00004 2.52445 R15 3.20734 -0.00008 0.00000 -0.00062 -0.00062 3.20672 R16 2.75190 0.00001 0.00000 0.00004 0.00004 2.75194 R17 2.04353 0.00002 0.00000 0.00006 0.00006 2.04359 R18 2.04385 0.00001 0.00000 0.00004 0.00004 2.04388 R19 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 R20 2.04230 0.00001 0.00000 0.00003 0.00003 2.04233 A1 2.02711 -0.00001 0.00000 -0.00012 -0.00012 2.02699 A2 2.06980 0.00000 0.00000 0.00002 0.00002 2.06983 A3 2.18555 0.00001 0.00000 0.00013 0.00013 2.18568 A4 1.97864 -0.00001 0.00000 -0.00004 -0.00004 1.97860 A5 1.94069 0.00002 0.00000 -0.00005 -0.00005 1.94064 A6 1.82088 -0.00001 0.00000 -0.00009 -0.00009 1.82079 A7 1.98311 -0.00001 0.00000 -0.00006 -0.00006 1.98305 A8 1.92663 0.00001 0.00000 -0.00009 -0.00009 1.92654 A9 1.79801 0.00001 0.00000 0.00037 0.00037 1.79839 A10 2.00641 0.00000 0.00000 0.00014 0.00014 2.00654 A11 1.89150 0.00002 0.00000 0.00014 0.00014 1.89165 A12 1.90239 -0.00001 0.00000 -0.00004 -0.00004 1.90235 A13 1.99785 0.00000 0.00000 0.00009 0.00009 1.99794 A14 1.80298 0.00001 0.00000 -0.00011 -0.00011 1.80287 A15 1.85284 -0.00001 0.00000 -0.00028 -0.00028 1.85256 A16 2.00907 -0.00001 0.00000 0.00002 0.00002 2.00909 A17 2.19470 0.00001 0.00000 -0.00002 -0.00003 2.19467 A18 2.07898 0.00001 0.00000 0.00004 0.00004 2.07902 A19 1.95353 0.00001 0.00000 0.00012 0.00012 1.95365 A20 2.13651 0.00001 0.00000 0.00004 0.00004 2.13655 A21 2.19312 -0.00002 0.00000 -0.00016 -0.00016 2.19296 A22 1.96592 -0.00002 0.00000 -0.00014 -0.00014 1.96579 A23 2.13857 -0.00004 0.00000 -0.00022 -0.00022 2.13835 A24 2.17862 0.00005 0.00000 0.00036 0.00036 2.17898 A25 2.04331 0.00003 0.00000 0.00022 0.00022 2.04353 A26 1.68760 -0.00001 0.00000 -0.00011 -0.00011 1.68749 A27 1.86134 0.00001 0.00000 -0.00003 -0.00003 1.86131 A28 1.94746 -0.00001 0.00000 -0.00010 -0.00010 1.94737 A29 2.15406 0.00000 0.00000 -0.00003 -0.00003 2.15403 A30 2.15716 -0.00002 0.00000 -0.00020 -0.00020 2.15696 A31 1.97197 0.00002 0.00000 0.00023 0.00023 1.97219 A32 2.15902 -0.00002 0.00000 -0.00018 -0.00018 2.15884 A33 2.15437 -0.00001 0.00000 -0.00012 -0.00012 2.15426 A34 1.96977 0.00003 0.00000 0.00030 0.00030 1.97007 D1 -3.13918 0.00000 0.00000 0.00018 0.00018 -3.13901 D2 0.88424 0.00001 0.00000 0.00035 0.00035 0.88459 D3 -1.04243 0.00000 0.00000 -0.00001 -0.00001 -1.04244 D4 -0.03623 0.00001 0.00000 0.00091 0.00091 -0.03532 D5 -2.29598 0.00002 0.00000 0.00108 0.00108 -2.29490 D6 2.06053 0.00001 0.00000 0.00072 0.00072 2.06125 D7 -0.00149 0.00000 0.00000 -0.00018 -0.00018 -0.00167 D8 3.10821 0.00002 0.00000 0.00081 0.00081 3.10901 D9 -3.10156 -0.00002 0.00000 -0.00096 -0.00096 -3.10252 D10 0.00814 0.00000 0.00000 0.00002 0.00002 0.00817 D11 -0.78848 -0.00001 0.00000 -0.00056 -0.00056 -0.78904 D12 2.36515 0.00000 0.00000 -0.00047 -0.00047 2.36468 D13 -3.04587 0.00000 0.00000 -0.00040 -0.00040 -3.04627 D14 0.10776 0.00000 0.00000 -0.00032 -0.00032 0.10745 D15 1.15282 -0.00001 0.00000 -0.00049 -0.00049 1.15233 D16 -1.97672 0.00000 0.00000 -0.00041 -0.00041 -1.97713 D17 1.00741 0.00001 0.00000 0.00038 0.00038 1.00780 D18 -0.99863 0.00002 0.00000 0.00054 0.00054 -0.99809 D19 3.13876 0.00000 0.00000 0.00024 0.00024 3.13900 D20 1.13272 0.00001 0.00000 0.00039 0.00039 1.13311 D21 -1.02124 -0.00001 0.00000 0.00033 0.00033 -1.02091 D22 -3.02728 0.00000 0.00000 0.00048 0.00048 -3.02680 D23 3.10967 0.00000 0.00000 -0.00013 -0.00013 3.10953 D24 -0.00230 -0.00002 0.00000 -0.00104 -0.00104 -0.00335 D25 -0.91341 0.00001 0.00000 0.00022 0.00022 -0.91319 D26 2.25781 0.00000 0.00000 -0.00069 -0.00069 2.25712 D27 1.09584 0.00000 0.00000 -0.00005 -0.00005 1.09579 D28 -2.01613 -0.00002 0.00000 -0.00096 -0.00096 -2.01709 D29 0.94752 -0.00001 0.00000 -0.00040 -0.00040 0.94712 D30 -2.18708 0.00000 0.00000 0.00018 0.00018 -2.18690 D31 -3.07080 0.00000 0.00000 -0.00002 -0.00002 -3.07082 D32 0.07778 0.00001 0.00000 0.00057 0.00057 0.07835 D33 -1.09386 0.00000 0.00000 -0.00028 -0.00028 -1.09414 D34 2.05473 0.00001 0.00000 0.00030 0.00030 2.05503 D35 -0.92530 -0.00001 0.00000 0.00038 0.00038 -0.92492 D36 -3.06652 0.00000 0.00000 0.00030 0.00030 -3.06622 D37 1.10877 0.00000 0.00000 0.00038 0.00038 1.10916 D38 -0.10936 0.00002 0.00000 0.00058 0.00058 -0.10879 D39 3.01986 0.00001 0.00000 0.00049 0.00049 3.02035 D40 3.02496 0.00001 0.00000 -0.00003 -0.00003 3.02493 D41 -0.12900 0.00000 0.00000 -0.00012 -0.00012 -0.12912 D42 -0.00992 -0.00001 0.00000 -0.00059 -0.00058 -0.01050 D43 3.13216 0.00000 0.00000 -0.00028 -0.00028 3.13187 D44 3.13966 0.00000 0.00000 0.00008 0.00008 3.13974 D45 -0.00145 0.00001 0.00000 0.00038 0.00038 -0.00107 D46 -0.01930 -0.00001 0.00000 -0.00023 -0.00023 -0.01953 D47 3.13038 -0.00002 0.00000 -0.00049 -0.00049 3.12989 D48 3.13583 0.00001 0.00000 -0.00013 -0.00013 3.13570 D49 0.00233 -0.00001 0.00000 -0.00039 -0.00039 0.00194 D50 -0.06779 -0.00001 0.00000 -0.00048 -0.00048 -0.06828 D51 1.86762 0.00000 0.00000 -0.00059 -0.00059 1.86703 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.771804D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5079 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1081 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4465 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3328 -DE/DX = 0.0001 ! ! R14 R(10,17) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.6972 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.4562 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0798 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1446 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.591 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3676 -DE/DX = 0.0 ! ! A5 A(1,2,10) 111.1935 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.3288 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.624 -DE/DX = 0.0 ! ! A8 A(8,2,12) 110.3876 -DE/DX = 0.0 ! ! A9 A(10,2,12) 103.0187 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9586 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.3751 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.9988 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.4686 -DE/DX = 0.0 ! ! A14 A(7,3,11) 103.3032 -DE/DX = 0.0 ! ! A15 A(9,3,11) 106.16 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1115 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7469 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1171 -DE/DX = 0.0 ! ! A19 A(3,9,10) 111.929 -DE/DX = 0.0 ! ! A20 A(3,9,14) 122.4132 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.6565 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.6391 -DE/DX = 0.0 ! ! A23 A(2,10,17) 122.5311 -DE/DX = 0.0 ! ! A24 A(9,10,17) 124.8259 -DE/DX = 0.0001 ! ! A25 A(3,11,12) 117.0731 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.6922 -DE/DX = 0.0 ! ! A27 A(2,12,13) 106.6468 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.5814 -DE/DX = 0.0 ! ! A29 A(9,14,15) 123.4183 -DE/DX = 0.0 ! ! A30 A(9,14,16) 123.5962 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9855 -DE/DX = 0.0 ! ! A32 A(10,17,18) 123.7025 -DE/DX = 0.0 ! ! A33 A(10,17,19) 123.4365 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8595 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.862 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.6635 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -59.7266 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0756 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -131.5502 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 118.0598 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0856 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.0873 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7063 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4667 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -45.1768 -DE/DX = 0.0 ! ! D12 D(1,2,10,17) 135.5133 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -174.5156 -DE/DX = 0.0 ! ! D14 D(8,2,10,17) 6.1744 -DE/DX = 0.0 ! ! D15 D(12,2,10,9) 66.052 -DE/DX = 0.0 ! ! D16 D(12,2,10,17) -113.258 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 57.7204 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -57.2172 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) 179.8376 -DE/DX = 0.0 ! ! D20 D(8,2,12,13) 64.9 -DE/DX = 0.0 ! ! D21 D(10,2,12,11) -58.5129 -DE/DX = 0.0 ! ! D22 D(10,2,12,13) -173.4505 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.1707 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.1319 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -52.3345 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 129.3628 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 62.787 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) -115.5157 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 54.2888 -DE/DX = 0.0 ! ! D30 D(4,3,9,14) -125.3106 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -175.9442 -DE/DX = 0.0 ! ! D32 D(7,3,9,14) 4.4565 -DE/DX = 0.0 ! ! D33 D(11,3,9,10) -62.6736 -DE/DX = 0.0 ! ! D34 D(11,3,9,14) 117.7271 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) -53.0158 -DE/DX = 0.0 ! ! D36 D(7,3,11,12) -175.6988 -DE/DX = 0.0 ! ! D37 D(9,3,11,12) 63.5281 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -6.2661 -DE/DX = 0.0 ! ! D39 D(3,9,10,17) 173.0252 -DE/DX = 0.0 ! ! D40 D(14,9,10,2) 173.3177 -DE/DX = 0.0 ! ! D41 D(14,9,10,17) -7.3911 -DE/DX = 0.0 ! ! D42 D(3,9,14,15) -0.5682 -DE/DX = 0.0 ! ! D43 D(3,9,14,16) 179.4594 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 179.8892 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -0.0832 -DE/DX = 0.0 ! ! D46 D(2,10,17,18) -1.1061 -DE/DX = 0.0 ! ! D47 D(2,10,17,19) 179.3576 -DE/DX = 0.0 ! ! D48 D(9,10,17,18) 179.6698 -DE/DX = 0.0 ! ! D49 D(9,10,17,19) 0.1334 -DE/DX = 0.0 ! ! D50 D(3,11,12,2) -3.8842 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 18:25:53 2018.