Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11324. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 1.32476 -0.73084 0.19294 C 0.05327 -1.29427 0.30956 C -1.06161 -0.48256 0.53897 C -0.89676 0.91226 0.6148 C 0.37442 1.4718 0.48215 C 1.4875 0.65245 0.28633 H -2.50623 -2.09927 0.43738 H 2.18619 -1.37135 0.02526 H -0.07288 -2.37194 0.23651 C -2.43188 -1.05217 0.74721 C -2.14808 1.73701 0.73362 H 0.49286 2.55203 0.5248 H 2.47571 1.09358 0.19076 H -1.96194 2.80034 0.56571 S -4.26475 -0.14005 -0.50525 O -5.30839 -0.0576 0.55627 O -3.48818 1.33575 -0.70177 H -2.75928 -0.98053 1.79219 H -2.64598 1.62402 1.70592 Add virtual bond connecting atoms O17 and C11 Dist= 3.79D+00. The following ModRedundant input section has been read: B 11 17 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.396 estimate D2E/DX2 ! ! R3 R(1,8) 1.0865 estimate D2E/DX2 ! ! R4 R(2,3) 1.398 estimate D2E/DX2 ! ! R5 R(2,9) 1.0875 estimate D2E/DX2 ! ! R6 R(3,4) 1.4066 estimate D2E/DX2 ! ! R7 R(3,10) 1.4985 estimate D2E/DX2 ! ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! ! R9 R(4,11) 1.5034 estimate D2E/DX2 ! ! R10 R(5,6) 1.3959 estimate D2E/DX2 ! ! R11 R(5,12) 1.0875 estimate D2E/DX2 ! ! R12 R(6,13) 1.0864 estimate D2E/DX2 ! ! R13 R(7,10) 1.0945 estimate D2E/DX2 ! ! R14 R(10,15) 2.4 Frozen ! ! R15 R(10,18) 1.0974 estimate D2E/DX2 ! ! R16 R(11,14) 1.0925 estimate D2E/DX2 ! ! R17 R(11,17) 2.0043 Frozen ! ! R18 R(11,19) 1.0982 estimate D2E/DX2 ! ! R19 R(15,16) 1.4909 estimate D2E/DX2 ! ! R20 R(15,17) 1.6792 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0446 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8176 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.1374 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3879 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0097 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.5965 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4161 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.0957 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.4652 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9571 estimate D2E/DX2 ! ! A11 A(3,4,11) 116.7907 estimate D2E/DX2 ! ! A12 A(5,4,11) 123.0828 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.294 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.5938 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1107 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8715 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1665 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9545 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.7327 estimate D2E/DX2 ! ! A20 A(3,10,18) 112.3537 estimate D2E/DX2 ! ! A21 A(7,10,18) 108.1641 estimate D2E/DX2 ! ! A22 A(4,11,14) 112.3341 estimate D2E/DX2 ! ! A23 A(4,11,17) 112.9599 estimate D2E/DX2 ! ! A24 A(4,11,19) 113.0103 estimate D2E/DX2 ! ! A25 A(14,11,17) 101.4613 estimate D2E/DX2 ! ! A26 A(14,11,19) 108.2679 estimate D2E/DX2 ! ! A27 A(17,11,19) 108.0783 estimate D2E/DX2 ! ! A28 A(16,15,17) 111.0048 estimate D2E/DX2 ! ! A29 A(11,17,15) 113.6626 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.9057 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.987 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.3482 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2409 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6879 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6872 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.0574 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0581 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.742 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -176.4855 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.147 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.6256 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.9966 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.4171 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.2953 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -7.291 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -15.4604 estimate D2E/DX2 ! ! D18 D(2,3,10,18) 107.0706 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 166.296 estimate D2E/DX2 ! ! D20 D(4,3,10,18) -71.173 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.5852 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.9622 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -175.6983 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 3.8491 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -167.3292 estimate D2E/DX2 ! ! D26 D(3,4,11,17) -53.2907 estimate D2E/DX2 ! ! D27 D(3,4,11,19) 69.8068 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 7.9281 estimate D2E/DX2 ! ! D29 D(5,4,11,17) 121.9665 estimate D2E/DX2 ! ! D30 D(5,4,11,19) -114.936 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.4316 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.567 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -178.1135 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.8879 estimate D2E/DX2 ! ! D35 D(4,11,17,15) 73.1443 estimate D2E/DX2 ! ! D36 D(14,11,17,15) -166.3919 estimate D2E/DX2 ! ! D37 D(19,11,17,15) -52.6492 estimate D2E/DX2 ! ! D38 D(16,15,17,11) 76.6935 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324762 -0.730836 0.192939 2 6 0 0.053271 -1.294271 0.309564 3 6 0 -1.061609 -0.482559 0.538971 4 6 0 -0.896762 0.912257 0.614801 5 6 0 0.374419 1.471799 0.482148 6 6 0 1.487500 0.652451 0.286325 7 1 0 -2.506226 -2.099271 0.437382 8 1 0 2.186188 -1.371345 0.025257 9 1 0 -0.072881 -2.371937 0.236513 10 6 0 -2.431884 -1.052168 0.747208 11 6 0 -2.148076 1.737012 0.733615 12 1 0 0.492857 2.552028 0.524799 13 1 0 2.475709 1.093578 0.190762 14 1 0 -1.961941 2.800340 0.565707 15 16 0 -4.264747 -0.140052 -0.505253 16 8 0 -5.308386 -0.057603 0.556273 17 8 0 -3.488185 1.335753 -0.701769 18 1 0 -2.759284 -0.980527 1.792187 19 1 0 -2.645979 1.624025 1.705915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395618 0.000000 3 C 2.424076 1.398021 0.000000 4 C 2.795155 2.421673 1.406569 0.000000 5 C 2.416277 2.789994 2.425886 1.395201 0.000000 6 C 1.395954 2.418115 2.801791 2.420765 1.395932 7 H 4.075394 2.686147 2.170483 3.419233 4.588318 8 H 1.086473 2.153162 3.406175 3.881621 3.402165 9 H 2.156042 1.087481 2.153790 3.407024 3.877463 10 C 3.810887 2.534984 1.498489 2.496617 3.783649 11 C 4.294556 3.770202 2.478869 1.503371 2.548834 12 H 3.402851 3.877316 3.409587 2.151276 1.087539 13 H 2.157121 3.403549 3.888197 3.403858 2.154850 14 H 4.838448 4.570834 3.404224 2.168380 2.688974 15 S 5.663842 4.543283 3.386415 3.702053 5.009479 16 O 6.677118 5.507956 4.268020 4.517353 5.885476 17 O 5.313732 4.525674 3.276273 2.937376 4.042261 18 H 4.393105 3.194851 2.168092 2.904799 4.189296 19 H 4.858112 4.213336 2.882652 2.181033 3.262450 6 7 8 9 10 6 C 0.000000 7 H 4.852282 0.000000 8 H 2.156866 4.766390 0.000000 9 H 3.403556 2.456799 2.479759 0.000000 10 C 4.298803 1.094506 4.685048 2.750908 0.000000 11 C 3.820177 3.864336 5.380474 4.630012 2.803615 12 H 2.157447 5.535045 4.302298 4.964736 4.646913 13 H 1.086408 5.922397 2.487380 4.301999 5.385009 14 H 4.073098 4.931420 5.907793 5.516282 3.885307 15 S 5.860290 2.796336 6.588784 4.806586 2.400000 16 O 6.838210 3.469098 7.627354 5.733140 3.049570 17 O 5.118659 3.749840 6.328938 5.127537 2.986214 18 H 4.792641 1.775140 5.266163 3.401897 1.097408 19 H 4.477146 3.935942 5.928464 4.974705 2.850783 11 12 13 14 15 11 C 0.000000 12 H 2.771711 0.000000 13 H 4.699796 2.484021 0.000000 14 H 1.092477 2.467664 4.769314 0.000000 15 S 3.088439 5.562652 6.887672 3.885328 0.000000 16 O 3.638633 6.361256 7.877242 4.400752 1.490912 17 O 2.004302 4.339641 6.035171 2.465954 1.679187 18 H 2.979793 4.966049 5.854197 4.054006 2.872464 19 H 1.098199 3.479729 5.367378 1.775303 3.259086 16 17 18 19 16 O 0.000000 17 O 2.614812 0.000000 18 H 2.979462 3.480843 0.000000 19 H 3.352306 2.566974 2.608442 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 3.169977 -0.903452 -0.294737 2 6 0 1.914233 -1.473763 -0.081190 3 6 0 0.818289 -0.669247 0.244578 4 6 0 0.983245 0.725606 0.319483 5 6 0 2.237404 1.292161 0.089951 6 6 0 3.334290 0.479710 -0.202267 7 1 0 -0.623472 -2.291690 0.245055 8 1 0 4.017595 -1.538483 -0.537025 9 1 0 1.786828 -2.551326 -0.153577 10 6 0 -0.528512 -1.246985 0.557335 11 6 0 -0.257649 1.543492 0.546127 12 1 0 2.354661 2.372516 0.132682 13 1 0 4.309851 0.926224 -0.373113 14 1 0 -0.089814 2.609090 0.373387 15 16 0 -2.459884 -0.332521 -0.535165 16 8 0 -3.414919 -0.264134 0.607660 17 8 0 -1.707467 1.148517 -0.780241 18 1 0 -0.770932 -1.185944 1.625890 19 1 0 -0.675150 1.419756 1.554305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3411045 0.5649567 0.4918106 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 329.7144578958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645278528102E-01 A.U. after 23 cycles NFock= 22 Conv=0.72D-08 -V/T= 1.0019 ********************************************************************** 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 -- -1.11599 -1.11291 -1.01036 -0.98577 -0.97113 Alpha occ. eigenvalues -- -0.89462 -0.85090 -0.78642 -0.76539 -0.72842 Alpha occ. eigenvalues -- -0.63560 -0.59978 -0.58018 -0.56318 -0.54412 Alpha occ. eigenvalues -- -0.53082 -0.51980 -0.51665 -0.50193 -0.48708 Alpha occ. eigenvalues -- -0.47460 -0.46023 -0.44850 -0.43824 -0.40079 Alpha occ. eigenvalues -- -0.38194 -0.37273 -0.36208 -0.31020 Alpha virt. eigenvalues -- -0.04968 -0.02807 0.00441 0.01464 0.02804 Alpha virt. eigenvalues -- 0.04838 0.08568 0.11670 0.13845 0.16082 Alpha virt. eigenvalues -- 0.16246 0.16888 0.17069 0.17548 0.18205 Alpha virt. eigenvalues -- 0.18478 0.18613 0.19508 0.19780 0.20225 Alpha virt. eigenvalues -- 0.20818 0.21017 0.21070 0.21736 0.21831 Alpha virt. eigenvalues -- 0.22049 0.24250 0.24483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052492 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262087 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.805676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195254 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066753 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214833 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851822 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857025 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837060 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.573777 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.870898 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856834 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843525 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868467 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.859101 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.651309 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.650389 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828933 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853766 Mulliken charges: 1 1 C -0.052492 2 C -0.262087 3 C 0.194324 4 C -0.195254 5 C -0.066753 6 C -0.214833 7 H 0.148178 8 H 0.142975 9 H 0.162940 10 C -0.573777 11 C 0.129102 12 H 0.143166 13 H 0.156475 14 H 0.131533 15 S 1.140899 16 O -0.651309 17 O -0.650389 18 H 0.171067 19 H 0.146234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090483 2 C -0.099147 3 C 0.194324 4 C -0.195254 5 C 0.076413 6 C -0.058358 10 C -0.254531 11 C 0.406869 15 S 1.140899 16 O -0.651309 17 O -0.650389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2249 Y= -0.2951 Z= -0.6611 Tot= 4.2865 N-N= 3.297144578958D+02 E-N=-5.888317841220D+02 KE=-3.376736180541D+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 -0.006260038 -0.008232277 -0.000296856 2 6 0.009740213 -0.006971539 -0.003033715 3 6 -0.049013218 -0.007808711 0.004713542 4 6 -0.047486718 0.009171335 -0.011873888 5 6 0.009016106 0.005901411 -0.004596710 6 6 -0.002092946 0.010476493 0.001614120 7 1 -0.003874911 0.007365024 -0.001240651 8 1 0.001675539 -0.001053111 -0.000110867 9 1 0.000262906 -0.001029536 -0.000258126 10 6 -0.002222537 0.002720475 -0.019033903 11 6 0.007451061 -0.007274969 -0.020082468 12 1 0.001255779 0.001614740 0.000172358 13 1 0.001035699 0.000502377 0.000471224 14 1 -0.011758810 -0.001815657 -0.014714718 15 16 0.055112725 0.037522322 0.057186055 16 8 0.025583668 -0.006126957 -0.025615598 17 8 0.033768906 -0.031726577 0.063888956 18 1 -0.005938777 0.006973284 -0.011455401 19 1 -0.016254648 -0.010208129 -0.015733355 ------------------------------------------------------------------- Cartesian Forces: Max 0.063888956 RMS 0.020056518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093670332 RMS 0.017367110 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00328 0.00786 0.01230 0.01563 0.01571 Eigenvalues --- 0.01823 0.02130 0.02138 0.02143 0.02145 Eigenvalues --- 0.02145 0.02148 0.02571 0.04695 0.06818 Eigenvalues --- 0.07911 0.11878 0.14082 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21998 Eigenvalues --- 0.22459 0.23031 0.24452 0.24953 0.24990 Eigenvalues --- 0.25000 0.31819 0.32486 0.33882 0.33970 Eigenvalues --- 0.34297 0.34528 0.35099 0.35105 0.35223 Eigenvalues --- 0.35231 0.38516 0.41402 0.42032 0.45275 Eigenvalues --- 0.46094 0.46314 0.46393 0.797671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68695329D-02 EMin= 3.27746911D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.09552887 RMS(Int)= 0.00550032 Iteration 2 RMS(Cart)= 0.00663260 RMS(Int)= 0.00202856 Iteration 3 RMS(Cart)= 0.00001694 RMS(Int)= 0.00202849 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00202849 Iteration 1 RMS(Cart)= 0.00020860 RMS(Int)= 0.00003025 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00286 0.00000 -0.00523 -0.00508 2.63225 R2 2.63797 0.00835 0.00000 0.01260 0.01278 2.65075 R3 2.05314 0.00197 0.00000 0.00414 0.00414 2.05728 R4 2.64188 0.01169 0.00000 0.02005 0.02001 2.66189 R5 2.05504 0.00101 0.00000 0.00213 0.00213 2.05717 R6 2.65803 0.02420 0.00000 0.04236 0.04180 2.69983 R7 2.83173 -0.03036 0.00000 -0.06813 -0.06782 2.76392 R8 2.63655 0.01104 0.00000 0.01865 0.01851 2.65506 R9 2.84096 -0.03456 0.00000 -0.07975 -0.08055 2.76041 R10 2.63793 -0.00427 0.00000 -0.00769 -0.00765 2.63028 R11 2.05515 0.00175 0.00000 0.00369 0.00369 2.05884 R12 2.05301 0.00110 0.00000 0.00233 0.00233 2.05534 R13 2.06832 -0.00643 0.00000 -0.01386 -0.01386 2.05445 R14 4.53534 -0.06330 0.00000 0.00000 0.00000 4.53534 R15 2.07380 -0.00868 0.00000 -0.01887 -0.01887 2.05493 R16 2.06448 -0.00151 0.00000 -0.00323 -0.00323 2.06125 R17 3.78758 -0.09367 0.00000 0.00000 0.00000 3.78758 R18 2.07530 -0.00551 0.00000 -0.01200 -0.01200 2.06329 R19 2.81741 -0.03649 0.00000 -0.03630 -0.03630 2.78112 R20 3.17320 -0.06387 0.00000 -0.12418 -0.12397 3.04923 A1 2.09517 0.00305 0.00000 0.00560 0.00564 2.10082 A2 2.09121 -0.00136 0.00000 -0.00215 -0.00218 2.08903 A3 2.09679 -0.00168 0.00000 -0.00342 -0.00346 2.09334 A4 2.10116 0.00259 0.00000 0.00767 0.00750 2.10866 A5 2.09456 -0.00172 0.00000 -0.00559 -0.00550 2.08906 A6 2.08735 -0.00088 0.00000 -0.00214 -0.00207 2.08528 A7 2.08420 -0.00674 0.00000 -0.01615 -0.01612 2.06808 A8 2.13097 -0.01803 0.00000 -0.05196 -0.05114 2.07984 A9 2.06761 0.02473 0.00000 0.06753 0.06649 2.13410 A10 2.09365 -0.00209 0.00000 -0.00193 -0.00140 2.09225 A11 2.03838 0.02303 0.00000 0.06209 0.05982 2.09820 A12 2.14820 -0.02083 0.00000 -0.05859 -0.05706 2.09114 A13 2.09953 0.00167 0.00000 0.00428 0.00388 2.10341 A14 2.08730 0.00024 0.00000 0.00225 0.00244 2.08974 A15 2.09633 -0.00191 0.00000 -0.00649 -0.00630 2.09003 A16 2.09215 0.00151 0.00000 0.00049 0.00043 2.09258 A17 2.09730 -0.00064 0.00000 0.00024 0.00026 2.09756 A18 2.09360 -0.00087 0.00000 -0.00067 -0.00064 2.09296 A19 1.96756 0.00717 0.00000 0.04703 0.04376 2.01132 A20 1.96094 0.01038 0.00000 0.06018 0.05693 2.01787 A21 1.88782 0.00055 0.00000 0.03357 0.02875 1.91657 A22 1.96060 0.01589 0.00000 0.08188 0.07564 2.03624 A23 1.97152 -0.01856 0.00000 -0.08026 -0.08141 1.89011 A24 1.97240 0.01428 0.00000 0.06675 0.05929 2.03169 A25 1.77083 -0.01010 0.00000 -0.07377 -0.07001 1.70082 A26 1.88963 0.00381 0.00000 0.05992 0.05033 1.93996 A27 1.88632 -0.00788 0.00000 -0.06856 -0.06705 1.81927 A28 1.93740 0.01097 0.00000 0.03104 0.03104 1.96844 A29 1.98379 -0.01980 0.00000 -0.05894 -0.06184 1.92195 D1 -0.01581 0.00028 0.00000 0.00422 0.00391 -0.01189 D2 3.14137 0.00054 0.00000 0.00914 0.00876 -3.13306 D3 3.13022 -0.00031 0.00000 -0.00378 -0.00386 3.12636 D4 0.00420 -0.00005 0.00000 0.00114 0.00099 0.00519 D5 -0.01201 -0.00040 0.00000 -0.00525 -0.00521 -0.01722 D6 -3.13613 -0.00078 0.00000 -0.00911 -0.00891 3.13814 D7 3.12514 0.00019 0.00000 0.00278 0.00258 3.12772 D8 0.00101 -0.00019 0.00000 -0.00109 -0.00112 -0.00010 D9 0.03040 -0.00001 0.00000 0.00123 0.00143 0.03183 D10 -3.08025 0.00129 0.00000 0.02212 0.02126 -3.05899 D11 -3.12670 -0.00027 0.00000 -0.00370 -0.00344 -3.13014 D12 0.04583 0.00102 0.00000 0.01719 0.01640 0.06222 D13 -0.01739 -0.00042 0.00000 -0.00618 -0.00601 -0.02340 D14 3.04415 0.00021 0.00000 0.01232 0.01326 3.05742 D15 3.09439 -0.00240 0.00000 -0.02836 -0.02863 3.06575 D16 -0.12725 -0.00177 0.00000 -0.00986 -0.00936 -0.13661 D17 -0.26983 -0.00479 0.00000 -0.02592 -0.02754 -0.29737 D18 1.86873 0.00922 0.00000 0.09963 0.10122 1.96995 D19 2.90241 -0.00298 0.00000 -0.00382 -0.00541 2.89700 D20 -1.24220 0.01103 0.00000 0.12173 0.12334 -1.11886 D21 -0.01021 0.00051 0.00000 0.00560 0.00523 -0.00499 D22 3.12348 0.00114 0.00000 0.01163 0.01133 3.13481 D23 -3.06651 -0.00231 0.00000 -0.02006 -0.01954 -3.08605 D24 0.06718 -0.00169 0.00000 -0.01403 -0.01344 0.05374 D25 -2.92045 0.00946 0.00000 0.02632 0.03104 -2.88940 D26 -0.93010 -0.00484 0.00000 -0.06491 -0.06397 -0.99407 D27 1.21836 -0.01875 0.00000 -0.16733 -0.17108 1.04728 D28 0.13837 0.01114 0.00000 0.04853 0.05309 0.19146 D29 2.12872 -0.00316 0.00000 -0.04270 -0.04193 2.08679 D30 -2.00601 -0.01707 0.00000 -0.14512 -0.14904 -2.15505 D31 0.02499 -0.00005 0.00000 0.00023 0.00050 0.02549 D32 -3.13404 0.00034 0.00000 0.00409 0.00420 -3.12983 D33 -3.10867 -0.00069 0.00000 -0.00587 -0.00564 -3.11430 D34 0.01550 -0.00030 0.00000 -0.00200 -0.00194 0.01356 D35 1.27661 -0.00437 0.00000 -0.06454 -0.06530 1.21131 D36 -2.90409 -0.00064 0.00000 -0.05110 -0.05018 -2.95426 D37 -0.91890 -0.00378 0.00000 -0.04230 -0.04363 -0.96253 D38 1.33855 -0.00360 0.00000 -0.04827 -0.04827 1.29029 Item Value Threshold Converged? Maximum Force 0.063854 0.000450 NO RMS Force 0.012582 0.000300 NO Maximum Displacement 0.479823 0.001800 NO RMS Displacement 0.097768 0.001200 NO Predicted change in Energy=-2.745818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267408 -0.730921 0.165797 2 6 0 0.006237 -1.303756 0.312620 3 6 0 -1.124870 -0.503336 0.565806 4 6 0 -0.956421 0.913954 0.629526 5 6 0 0.321781 1.474755 0.469156 6 6 0 1.429321 0.659622 0.254079 7 1 0 -2.477232 -2.190167 0.511669 8 1 0 2.131339 -1.368107 -0.015327 9 1 0 -0.105643 -2.384787 0.250032 10 6 0 -2.413004 -1.148826 0.817322 11 6 0 -2.117887 1.786115 0.784819 12 1 0 0.446600 2.556231 0.511841 13 1 0 2.415964 1.103431 0.142157 14 1 0 -1.963410 2.847294 0.585305 15 16 0 -4.044296 -0.043177 -0.552507 16 8 0 -5.054474 -0.092007 0.516635 17 8 0 -3.385826 1.419963 -0.723654 18 1 0 -2.806999 -1.035371 1.824489 19 1 0 -2.719843 1.637760 1.683579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392928 0.000000 3 C 2.436144 1.408609 0.000000 4 C 2.804652 2.438314 1.428686 0.000000 5 C 2.418934 2.800749 2.452546 1.404997 0.000000 6 C 1.402718 2.425582 2.823745 2.428458 1.391885 7 H 4.033777 2.644421 2.162686 3.458659 4.611717 8 H 1.088664 2.151220 3.418837 3.893314 3.404569 9 H 2.151195 1.088606 2.162960 3.427759 3.889315 10 C 3.760926 2.476178 1.462603 2.532185 3.805712 11 C 4.263670 3.779177 2.505122 1.460748 2.479631 12 H 3.405707 3.890130 3.439968 2.163190 1.089492 13 H 2.164390 3.410336 3.911353 3.412683 2.151839 14 H 4.839194 4.602726 3.454020 2.180318 2.668230 15 S 5.403994 4.329471 3.159971 3.442132 4.733977 16 O 6.363764 5.207759 3.951379 4.221226 5.600100 17 O 5.202885 4.471980 3.236311 2.826509 3.895144 18 H 4.409619 3.205007 2.167233 2.941503 4.234019 19 H 4.879804 4.238344 2.894417 2.178206 3.279157 6 7 8 9 10 6 C 0.000000 7 H 4.842397 0.000000 8 H 2.162659 4.710885 0.000000 9 H 3.409481 2.393902 2.471466 0.000000 10 C 4.283829 1.087171 4.625197 2.678309 0.000000 11 C 3.759436 4.001819 5.352128 4.661711 2.949920 12 H 2.151583 5.574683 4.303101 4.978673 4.690213 13 H 1.087638 5.909966 2.492852 4.305555 5.370981 14 H 4.050462 5.064133 5.907397 5.562228 4.028020 15 S 5.577184 2.863166 6.338964 4.651902 2.400000 16 O 6.532494 3.323323 7.317604 5.460664 2.860881 17 O 4.971893 3.922321 6.222072 5.117010 3.149550 18 H 4.825515 1.779268 5.280418 3.405461 1.087423 19 H 4.496197 4.010643 5.954451 5.006994 2.934214 11 12 13 14 15 11 C 0.000000 12 H 2.691503 0.000000 13 H 4.629782 2.475013 0.000000 14 H 1.090766 2.428634 4.734591 0.000000 15 S 2.974189 5.296971 6.597895 3.738921 0.000000 16 O 3.496113 6.105326 7.574744 4.266015 1.471703 17 O 2.004302 4.183903 5.874572 2.402898 1.613583 18 H 3.084894 5.020812 5.889317 4.162007 2.857527 19 H 1.091847 3.498989 5.388692 1.800380 3.095126 16 17 18 19 16 O 0.000000 17 O 2.570750 0.000000 18 H 2.766146 3.585629 0.000000 19 H 3.131190 2.507137 2.678261 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 3.073096 -0.869390 -0.341845 2 6 0 1.839357 -1.472758 -0.109284 3 6 0 0.719838 -0.704796 0.266336 4 6 0 0.867891 0.712753 0.365236 5 6 0 2.117658 1.304901 0.117327 6 6 0 3.217200 0.520476 -0.218871 7 1 0 -0.602047 -2.416471 0.267438 8 1 0 3.929677 -1.482175 -0.617439 9 1 0 1.741782 -2.553177 -0.200048 10 6 0 -0.530568 -1.384817 0.602880 11 6 0 -0.291472 1.555044 0.648449 12 1 0 2.226422 2.386696 0.187195 13 1 0 4.182710 0.988077 -0.398031 14 1 0 -0.173399 2.625263 0.473917 15 16 0 -2.291829 -0.267980 -0.584822 16 8 0 -3.206397 -0.373371 0.563380 17 8 0 -1.676398 1.213359 -0.759550 18 1 0 -0.839436 -1.313241 1.643057 19 1 0 -0.812083 1.364335 1.589046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2131488 0.6186585 0.5295270 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 332.8494728780 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.019264 0.002663 -0.003941 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368414792935E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0011 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 -0.008682676 -0.009224356 0.000126008 2 6 0.015671877 -0.001046140 -0.006472518 3 6 -0.028134774 0.000265834 0.011854750 4 6 -0.033181656 -0.002581892 -0.006578642 5 6 0.013558260 -0.000701919 -0.007242542 6 6 -0.003941416 0.011096207 0.001453379 7 1 -0.004493187 0.004694267 -0.001278541 8 1 0.001092717 -0.000117458 0.000136897 9 1 -0.000191225 -0.000251761 -0.000036373 10 6 0.001044812 0.023432526 -0.027374579 11 6 -0.004702347 -0.008298761 -0.023130440 12 1 0.000172050 0.000594671 0.000197878 13 1 0.000522904 -0.000427007 0.000491823 14 1 -0.006070718 -0.002062361 -0.008665360 15 16 0.036648719 0.015934223 0.046550054 16 8 0.008730268 -0.000705794 -0.016924749 17 8 0.032434019 -0.030124845 0.058004311 18 1 -0.007557086 0.006591844 -0.008508335 19 1 -0.012920541 -0.007067275 -0.012603021 ------------------------------------------------------------------- Cartesian Forces: Max 0.058004311 RMS 0.016220825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.071929340 RMS 0.012310909 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.77D-02 DEPred=-2.75D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 5.0454D-01 1.2916D+00 Trust test= 1.01D+00 RLast= 4.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00782 0.01246 0.01502 0.01581 Eigenvalues --- 0.01873 0.02130 0.02138 0.02143 0.02145 Eigenvalues --- 0.02146 0.02148 0.02832 0.03595 0.06043 Eigenvalues --- 0.08558 0.11583 0.13686 0.15731 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16009 0.21530 Eigenvalues --- 0.22006 0.22582 0.24031 0.24460 0.24984 Eigenvalues --- 0.26354 0.30917 0.33345 0.33914 0.34140 Eigenvalues --- 0.34298 0.34525 0.35101 0.35111 0.35222 Eigenvalues --- 0.35237 0.35656 0.42044 0.42362 0.45801 Eigenvalues --- 0.46166 0.46371 0.50773 0.783281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.90622403D-02 EMin= 3.23570272D-03 Quartic linear search produced a step of 0.79015. Iteration 1 RMS(Cart)= 0.14957958 RMS(Int)= 0.03379803 Iteration 2 RMS(Cart)= 0.03899368 RMS(Int)= 0.01067750 Iteration 3 RMS(Cart)= 0.00191286 RMS(Int)= 0.01057560 Iteration 4 RMS(Cart)= 0.00002197 RMS(Int)= 0.01057559 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.01057559 Iteration 1 RMS(Cart)= 0.00105691 RMS(Int)= 0.00013988 Iteration 2 RMS(Cart)= 0.00004691 RMS(Int)= 0.00014281 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00014307 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63225 -0.00748 -0.00402 -0.02477 -0.02796 2.60430 R2 2.65075 0.00611 0.01010 0.02219 0.03341 2.68416 R3 2.05728 0.00091 0.00327 0.00483 0.00810 2.06537 R4 2.66189 0.01075 0.01581 0.03963 0.05518 2.71707 R5 2.05717 0.00027 0.00168 0.00172 0.00340 2.06057 R6 2.69983 -0.00683 0.03302 -0.00606 0.02331 2.72314 R7 2.76392 -0.02755 -0.05358 -0.13544 -0.18746 2.57646 R8 2.65506 0.01098 0.01463 0.03985 0.05368 2.70874 R9 2.76041 -0.01828 -0.06364 -0.09933 -0.16758 2.59283 R10 2.63028 -0.00638 -0.00604 -0.02203 -0.02779 2.60249 R11 2.05884 0.00062 0.00292 0.00355 0.00647 2.06531 R12 2.05534 0.00025 0.00184 0.00169 0.00353 2.05887 R13 2.05445 -0.00387 -0.01095 -0.01962 -0.03058 2.02388 R14 4.53534 -0.05227 0.00000 0.00000 0.00000 4.53534 R15 2.05493 -0.00445 -0.01491 -0.02362 -0.03853 2.01640 R16 2.06125 -0.00128 -0.00255 -0.00604 -0.00860 2.05265 R17 3.78758 -0.07193 0.00000 0.00000 0.00000 3.78758 R18 2.06329 -0.00229 -0.00948 -0.01288 -0.02236 2.04093 R19 2.78112 -0.01826 -0.02868 -0.04689 -0.07557 2.70554 R20 3.04923 -0.03968 -0.09796 -0.18208 -0.27909 2.77014 A1 2.10082 0.00021 0.00446 0.00117 0.00589 2.10670 A2 2.08903 0.00046 -0.00173 0.00372 0.00185 2.09088 A3 2.09334 -0.00066 -0.00273 -0.00486 -0.00773 2.08560 A4 2.10866 0.00044 0.00592 0.00465 0.00945 2.11811 A5 2.08906 -0.00003 -0.00435 -0.00119 -0.00499 2.08407 A6 2.08528 -0.00040 -0.00164 -0.00323 -0.00433 2.08095 A7 2.06808 0.00021 -0.01274 -0.00205 -0.01492 2.05316 A8 2.07984 0.00425 -0.04040 0.00578 -0.03007 2.04977 A9 2.13410 -0.00431 0.05254 -0.00019 0.04610 2.18020 A10 2.09225 -0.00213 -0.00111 -0.01285 -0.01071 2.08154 A11 2.09820 0.00565 0.04727 0.05246 0.08725 2.18545 A12 2.09114 -0.00354 -0.04508 -0.04005 -0.07613 2.01501 A13 2.10341 0.00140 0.00307 0.01054 0.01125 2.11466 A14 2.08974 -0.00063 0.00193 -0.00374 -0.00087 2.08887 A15 2.09003 -0.00078 -0.00498 -0.00676 -0.01077 2.07926 A16 2.09258 -0.00014 0.00034 -0.00156 -0.00152 2.09106 A17 2.09756 -0.00048 0.00021 -0.00318 -0.00284 2.09472 A18 2.09296 0.00062 -0.00050 0.00478 0.00441 2.09738 A19 2.01132 0.00693 0.03458 0.08550 0.08974 2.10106 A20 2.01787 0.00899 0.04498 0.10363 0.11844 2.13631 A21 1.91657 -0.00089 0.02272 0.03927 0.02819 1.94476 A22 2.03624 0.00109 0.05977 0.02665 0.05222 2.08845 A23 1.89011 -0.00716 -0.06433 -0.06995 -0.13764 1.75247 A24 2.03169 0.01306 0.04685 0.12103 0.12525 2.15694 A25 1.70082 -0.00170 -0.05532 -0.05589 -0.09565 1.60517 A26 1.93996 0.00165 0.03976 0.05277 0.04966 1.98962 A27 1.81927 -0.01280 -0.05298 -0.14595 -0.18303 1.63624 A28 1.96844 0.00710 0.02452 0.04541 0.06994 2.03838 A29 1.92195 0.00821 -0.04886 0.03450 -0.02519 1.89675 D1 -0.01189 -0.00072 0.00309 -0.01774 -0.01491 -0.02680 D2 -3.13306 -0.00132 0.00692 -0.03046 -0.02391 3.12622 D3 3.12636 -0.00023 -0.00305 -0.00550 -0.00849 3.11787 D4 0.00519 -0.00082 0.00078 -0.01822 -0.01748 -0.01229 D5 -0.01722 0.00038 -0.00412 0.00792 0.00399 -0.01323 D6 3.13814 0.00012 -0.00704 0.00412 -0.00250 3.13564 D7 3.12772 -0.00012 0.00204 -0.00436 -0.00243 3.12529 D8 -0.00010 -0.00038 -0.00088 -0.00817 -0.00892 -0.00903 D9 0.03183 -0.00006 0.00113 0.00185 0.00255 0.03439 D10 -3.05899 -0.00318 0.01680 -0.07494 -0.05834 -3.11733 D11 -3.13014 0.00054 -0.00271 0.01456 0.01152 -3.11862 D12 0.06222 -0.00259 0.01296 -0.06223 -0.04937 0.01285 D13 -0.02340 0.00125 -0.00475 0.02390 0.01980 -0.00361 D14 3.05742 0.00085 0.01048 0.01426 0.02571 3.08312 D15 3.06575 0.00475 -0.02262 0.10338 0.08319 -3.13424 D16 -0.13661 0.00434 -0.00740 0.09375 0.08910 -0.04751 D17 -0.29737 -0.00225 -0.02176 -0.00724 -0.03472 -0.33209 D18 1.96995 0.01261 0.07998 0.24422 0.33134 2.30130 D19 2.89700 -0.00564 -0.00428 -0.08701 -0.09843 2.79857 D20 -1.11886 0.00921 0.09746 0.16445 0.26763 -0.85123 D21 -0.00499 -0.00161 0.00413 -0.03390 -0.03070 -0.03569 D22 3.13481 -0.00027 0.00895 -0.00698 0.00122 3.13603 D23 -3.08605 -0.00153 -0.01544 -0.02755 -0.04159 -3.12765 D24 0.05374 -0.00019 -0.01062 -0.00062 -0.00967 0.04407 D25 -2.88940 0.00968 0.02453 0.15952 0.19663 -2.69277 D26 -0.99407 0.00355 -0.05054 0.05955 0.01742 -0.97664 D27 1.04728 -0.00986 -0.13518 -0.10237 -0.24994 0.79734 D28 0.19146 0.00932 0.04195 0.15083 0.20436 0.39582 D29 2.08679 0.00320 -0.03313 0.05086 0.02515 2.11195 D30 -2.15505 -0.01022 -0.11776 -0.11105 -0.24221 -2.39726 D31 0.02549 0.00082 0.00040 0.01809 0.01896 0.04445 D32 -3.12983 0.00107 0.00332 0.02183 0.02541 -3.10443 D33 -3.11430 -0.00052 -0.00445 -0.00884 -0.01279 -3.12710 D34 0.01356 -0.00027 -0.00153 -0.00511 -0.00635 0.00721 D35 1.21131 0.00966 -0.05160 0.27221 0.22018 1.43149 D36 -2.95426 0.00753 -0.03965 0.25096 0.20824 -2.74602 D37 -0.96253 0.00543 -0.03448 0.25076 0.20982 -0.75271 D38 1.29029 0.01231 -0.03814 0.30618 0.26804 1.55833 Item Value Threshold Converged? Maximum Force 0.039662 0.000450 NO RMS Force 0.007881 0.000300 NO Maximum Displacement 0.751544 0.001800 NO RMS Displacement 0.153845 0.001200 NO Predicted change in Energy=-4.513160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279734 -0.715156 0.166992 2 6 0 0.055976 -1.325386 0.338131 3 6 0 -1.128575 -0.560669 0.619817 4 6 0 -1.000978 0.873650 0.674542 5 6 0 0.282827 1.471815 0.453898 6 6 0 1.400726 0.698559 0.232539 7 1 0 -2.387458 -2.254486 0.449223 8 1 0 2.167741 -1.322966 -0.024185 9 1 0 -0.015141 -2.411286 0.269229 10 6 0 -2.291544 -1.248238 0.803183 11 6 0 -2.036382 1.753406 0.865691 12 1 0 0.386413 2.559255 0.488640 13 1 0 2.374633 1.168942 0.101117 14 1 0 -1.954149 2.769799 0.491462 15 16 0 -4.025089 0.051854 -0.228602 16 8 0 -5.272026 0.305693 0.427532 17 8 0 -3.245664 1.222524 -0.641967 18 1 0 -2.942226 -1.061473 1.627983 19 1 0 -2.800075 1.622832 1.618121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378134 0.000000 3 C 2.455376 1.437811 0.000000 4 C 2.825519 2.462942 1.441023 0.000000 5 C 2.420533 2.808771 2.480036 1.433401 0.000000 6 C 1.420396 2.432253 2.851843 2.448307 1.377180 7 H 3.987166 2.616475 2.117287 3.429043 4.584296 8 H 1.092949 2.142622 3.444058 3.918434 3.404742 9 H 2.136355 1.090406 2.188020 3.453544 3.898893 10 C 3.666462 2.394384 1.363404 2.486870 3.761393 11 C 4.192685 3.759686 2.497901 1.372068 2.372256 12 H 3.409288 3.901573 3.470782 2.191045 1.092915 13 H 2.180130 3.413798 3.941202 3.436679 2.142858 14 H 4.765311 4.564499 3.433667 2.130125 2.586548 15 S 5.374565 4.344315 3.079739 3.261329 4.586964 16 O 6.635930 5.572792 4.237421 4.315720 5.675995 17 O 4.988811 4.284070 3.042028 2.625551 3.703148 18 H 4.481002 3.274535 2.134603 2.902102 4.265793 19 H 4.921057 4.299696 2.925440 2.165263 3.298864 6 7 8 9 10 6 C 0.000000 7 H 4.808095 0.000000 8 H 2.177334 4.673509 0.000000 9 H 3.417186 2.384298 2.456727 0.000000 10 C 4.212899 1.070991 4.536006 2.611475 0.000000 11 C 3.650657 4.044737 5.284940 4.667531 3.013119 12 H 2.134621 5.555900 4.302064 4.991560 4.665555 13 H 1.089507 5.875249 2.503619 4.307820 5.301780 14 H 3.951236 5.043113 5.831517 5.536496 4.044210 15 S 5.483644 2.908692 6.346894 4.732292 2.400000 16 O 6.687151 3.856905 7.629332 5.919618 3.382172 17 O 4.756915 3.743903 6.013827 4.946830 3.017195 18 H 4.889398 1.766500 5.376783 3.498005 1.067035 19 H 4.518943 4.070647 6.004506 5.084238 3.027503 11 12 13 14 15 11 C 0.000000 12 H 2.580988 0.000000 13 H 4.514779 2.456861 0.000000 14 H 1.086216 2.350014 4.631789 0.000000 15 S 2.836849 5.124730 6.504848 3.492065 0.000000 16 O 3.571729 6.090994 7.702152 4.133306 1.431711 17 O 2.004302 4.032010 5.669461 2.312300 1.465893 18 H 3.053717 5.048526 5.964483 4.116628 2.420537 19 H 1.080013 3.508037 5.411555 1.816724 2.716435 16 17 18 19 16 O 0.000000 17 O 2.467904 0.000000 18 H 2.956044 3.234407 0.000000 19 H 3.043501 2.338117 2.688085 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 3.113973 -0.770316 -0.295509 2 6 0 1.935052 -1.449081 -0.074879 3 6 0 0.728586 -0.755365 0.286366 4 6 0 0.783057 0.682312 0.368014 5 6 0 2.019839 1.353294 0.094531 6 6 0 3.163524 0.646210 -0.203194 7 1 0 -0.446479 -2.510741 0.142210 8 1 0 4.021302 -1.325256 -0.547172 9 1 0 1.917755 -2.535581 -0.165454 10 6 0 -0.384981 -1.508314 0.514201 11 6 0 -0.285606 1.500792 0.633759 12 1 0 2.067603 2.443788 0.149337 13 1 0 4.102809 1.171062 -0.374370 14 1 0 -0.277292 2.527657 0.279719 15 16 0 -2.237501 -0.282592 -0.394520 16 8 0 -3.459156 -0.110003 0.331820 17 8 0 -1.544208 0.936711 -0.820531 18 1 0 -0.999493 -1.374005 1.376117 19 1 0 -0.999939 1.313690 1.421889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4156312 0.6210003 0.5294713 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 335.4918520777 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.010492 0.005965 -0.007716 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.257068117078E-01 A.U. after 19 cycles NFock= 18 Conv=0.59D-08 -V/T= 1.0007 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 -0.013895350 -0.020105603 0.000615220 2 6 0.030078062 0.003027426 -0.014458342 3 6 0.008467276 0.005740403 0.004903420 4 6 0.004828533 -0.002920607 0.004248647 5 6 0.030853697 -0.006757448 -0.011746991 6 6 -0.009668717 0.020767126 0.002250774 7 1 -0.001483441 -0.005847837 -0.001678543 8 1 -0.000266930 0.001923814 0.000940574 9 1 -0.001564237 0.001142864 0.001058553 10 6 -0.027186977 0.002210988 0.008961181 11 6 -0.016701450 0.007865777 -0.001634182 12 1 -0.002049480 -0.001197476 0.000065458 13 1 -0.000234647 -0.001997511 0.000361914 14 1 -0.000553729 0.003712906 0.002783566 15 16 -0.003522696 -0.001900410 -0.020601571 16 8 -0.000736653 -0.010399594 0.010128370 17 8 0.016362760 0.004279584 0.012543847 18 1 -0.006434691 0.003216281 0.005709890 19 1 -0.006291330 -0.002760682 -0.004451785 ------------------------------------------------------------------- Cartesian Forces: Max 0.030853697 RMS 0.010310369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043281511 RMS 0.010449978 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.11D-02 DEPred=-4.51D-02 R= 2.47D-01 Trust test= 2.47D-01 RLast= 9.58D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.00816 0.01296 0.01560 0.01596 Eigenvalues --- 0.01886 0.02129 0.02138 0.02142 0.02144 Eigenvalues --- 0.02146 0.02149 0.02343 0.03569 0.05517 Eigenvalues --- 0.09949 0.11695 0.14514 0.15490 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16063 0.17371 Eigenvalues --- 0.21996 0.22499 0.23632 0.24506 0.25269 Eigenvalues --- 0.28383 0.32212 0.33670 0.33916 0.34244 Eigenvalues --- 0.34522 0.34650 0.35101 0.35116 0.35221 Eigenvalues --- 0.35239 0.36587 0.42062 0.42868 0.46112 Eigenvalues --- 0.46364 0.47801 0.50219 0.779011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.60095974D-02 EMin= 6.11056706D-03 Quartic linear search produced a step of -0.38355. Iteration 1 RMS(Cart)= 0.17953903 RMS(Int)= 0.02866855 Iteration 2 RMS(Cart)= 0.08718195 RMS(Int)= 0.00746313 Iteration 3 RMS(Cart)= 0.00472455 RMS(Int)= 0.00650662 Iteration 4 RMS(Cart)= 0.00021964 RMS(Int)= 0.00650652 Iteration 5 RMS(Cart)= 0.00001009 RMS(Int)= 0.00650652 Iteration 6 RMS(Cart)= 0.00000049 RMS(Int)= 0.00650652 Iteration 1 RMS(Cart)= 0.00234549 RMS(Int)= 0.00036658 Iteration 2 RMS(Cart)= 0.00014725 RMS(Int)= 0.00037714 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00037849 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00037858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60430 -0.01392 0.01072 -0.04201 -0.03018 2.57411 R2 2.68416 0.01305 -0.01281 0.03653 0.02545 2.70961 R3 2.06537 -0.00145 -0.00311 0.00219 -0.00092 2.06446 R4 2.71707 0.01566 -0.02117 0.05685 0.03513 2.75220 R5 2.06057 -0.00110 -0.00130 -0.00027 -0.00157 2.05900 R6 2.72314 0.00161 -0.00894 -0.02299 -0.03774 2.68540 R7 2.57646 0.02872 0.07190 -0.08925 -0.01561 2.56085 R8 2.70874 0.01635 -0.02059 0.05777 0.03610 2.74483 R9 2.59283 0.01826 0.06428 -0.06529 -0.00765 2.58518 R10 2.60249 -0.01279 0.01066 -0.03713 -0.02579 2.57670 R11 2.06531 -0.00138 -0.00248 0.00094 -0.00154 2.06377 R12 2.05887 -0.00112 -0.00135 -0.00038 -0.00173 2.05714 R13 2.02388 0.00618 0.01173 -0.00926 0.00247 2.02635 R14 4.53534 -0.01116 0.00000 0.00000 0.00000 4.53534 R15 2.01640 0.00890 0.01478 -0.00819 0.00659 2.02300 R16 2.05265 0.00247 0.00330 -0.00241 0.00089 2.05354 R17 3.78758 0.00013 0.00000 0.00000 0.00000 3.78758 R18 2.04093 0.00168 0.00858 -0.00848 0.00010 2.04103 R19 2.70554 0.00344 0.02899 -0.04108 -0.01209 2.69345 R20 2.77014 0.00724 0.10705 -0.16035 -0.05138 2.71875 A1 2.10670 0.00229 -0.00226 0.00301 0.00121 2.10791 A2 2.09088 0.00030 -0.00071 0.00718 0.00622 2.09710 A3 2.08560 -0.00259 0.00297 -0.01017 -0.00744 2.07816 A4 2.11811 0.00044 -0.00362 0.00210 -0.00329 2.11482 A5 2.08407 0.00159 0.00191 0.00570 0.00846 2.09253 A6 2.08095 -0.00206 0.00166 -0.00801 -0.00563 2.07532 A7 2.05316 -0.00282 0.00572 -0.00210 0.00385 2.05702 A8 2.04977 0.01647 0.01153 0.05891 0.07780 2.12757 A9 2.18020 -0.01362 -0.01768 -0.05706 -0.08174 2.09846 A10 2.08154 -0.00075 0.00411 -0.01009 -0.00236 2.07918 A11 2.18545 -0.02332 -0.03346 -0.02011 -0.07090 2.11455 A12 2.01501 0.02404 0.02920 0.02926 0.07176 2.08677 A13 2.11466 -0.00077 -0.00432 0.00648 -0.00074 2.11393 A14 2.08887 -0.00162 0.00033 -0.00869 -0.00688 2.08199 A15 2.07926 0.00245 0.00413 0.00229 0.00789 2.08716 A16 2.09106 0.00158 0.00058 -0.00034 0.00023 2.09129 A17 2.09472 -0.00250 0.00109 -0.00925 -0.00817 2.08656 A18 2.09738 0.00091 -0.00169 0.00956 0.00787 2.10525 A19 2.10106 0.00176 -0.03442 0.05026 0.02411 2.12517 A20 2.13631 -0.00058 -0.04543 0.05965 0.02247 2.15878 A21 1.94476 -0.00029 -0.01081 -0.01010 -0.01203 1.93273 A22 2.08845 0.00969 -0.02003 0.01374 0.00816 2.09661 A23 1.75247 -0.00298 0.05279 -0.06790 -0.04200 1.71046 A24 2.15694 -0.00672 -0.04804 0.06166 0.02451 2.18145 A25 1.60517 -0.00955 0.03669 -0.06537 -0.01236 1.59281 A26 1.98962 -0.00177 -0.01905 -0.00271 -0.01100 1.97862 A27 1.63624 0.00869 0.07020 -0.08901 -0.02036 1.61588 A28 2.03838 0.03032 -0.02682 0.10003 0.07320 2.11158 A29 1.89675 0.04328 0.00966 0.12905 0.10933 2.00608 D1 -0.02680 -0.00015 0.00572 -0.01350 -0.00883 -0.03563 D2 3.12622 0.00288 0.00917 0.00784 0.01493 3.14115 D3 3.11787 -0.00180 0.00325 -0.02156 -0.01809 3.09979 D4 -0.01229 0.00122 0.00671 -0.00021 0.00567 -0.00661 D5 -0.01323 -0.00165 -0.00153 -0.00958 -0.01013 -0.02336 D6 3.13564 -0.00086 0.00096 -0.00519 -0.00314 3.13251 D7 3.12529 0.00000 0.00093 -0.00152 -0.00095 3.12434 D8 -0.00903 0.00079 0.00342 0.00287 0.00605 -0.00298 D9 0.03439 0.00316 -0.00098 0.03176 0.03024 0.06462 D10 -3.11733 0.00573 0.02238 0.00555 0.02310 -3.09423 D11 -3.11862 0.00016 -0.00442 0.01054 0.00680 -3.11182 D12 0.01285 0.00274 0.01894 -0.01566 -0.00034 0.01251 D13 -0.00361 -0.00462 -0.00759 -0.02792 -0.03269 -0.03630 D14 3.08312 -0.00470 -0.00986 -0.04868 -0.05692 3.02620 D15 -3.13424 -0.00760 -0.03191 -0.00033 -0.02668 3.12226 D16 -0.04751 -0.00768 -0.03417 -0.02109 -0.05092 -0.09843 D17 -0.33209 -0.00147 0.01332 -0.04505 -0.02873 -0.36082 D18 2.30130 0.00055 -0.12709 0.18670 0.05988 2.36118 D19 2.79857 0.00139 0.03775 -0.07294 -0.03546 2.76311 D20 -0.85123 0.00341 -0.10265 0.15881 0.05315 -0.79808 D21 -0.03569 0.00313 0.01177 0.00619 0.01497 -0.02071 D22 3.13603 0.00089 -0.00047 0.00316 0.00079 3.13682 D23 -3.12765 0.00459 0.01595 0.02636 0.04316 -3.08449 D24 0.04407 0.00235 0.00371 0.02333 0.02898 0.07305 D25 -2.69277 -0.00726 -0.07542 -0.03454 -0.10298 -2.79575 D26 -0.97664 -0.01774 -0.00668 -0.14900 -0.14082 -1.11747 D27 0.79734 -0.01125 0.09587 -0.28827 -0.18945 0.60789 D28 0.39582 -0.00797 -0.07839 -0.05563 -0.12942 0.26640 D29 2.11195 -0.01845 -0.00965 -0.17009 -0.16726 1.94469 D30 -2.39726 -0.01196 0.09290 -0.30936 -0.21588 -2.61314 D31 0.04445 0.00009 -0.00727 0.01314 0.00700 0.05146 D32 -3.10443 -0.00072 -0.00975 0.00867 -0.00014 -3.10456 D33 -3.12710 0.00225 0.00491 0.01596 0.02098 -3.10612 D34 0.00721 0.00143 0.00244 0.01149 0.01384 0.02104 D35 1.43149 -0.01643 -0.08445 -0.11800 -0.21068 1.22080 D36 -2.74602 -0.00915 -0.07987 -0.12927 -0.21029 -2.95632 D37 -0.75271 -0.01118 -0.08048 -0.14368 -0.22336 -0.97607 D38 1.55833 -0.02076 -0.10281 -0.04933 -0.15214 1.40619 Item Value Threshold Converged? Maximum Force 0.044020 0.000450 NO RMS Force 0.010500 0.000300 NO Maximum Displacement 1.125911 0.001800 NO RMS Displacement 0.257519 0.001200 NO Predicted change in Energy=-2.417428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194207 -0.737611 0.051075 2 6 0 -0.016254 -1.309017 0.303590 3 6 0 -1.157539 -0.504977 0.718423 4 6 0 -0.991156 0.905197 0.774261 5 6 0 0.307566 1.476739 0.463736 6 6 0 1.369003 0.682466 0.144835 7 1 0 -2.624596 -2.041989 0.680410 8 1 0 2.049162 -1.360823 -0.221202 9 1 0 -0.133046 -2.389651 0.227679 10 6 0 -2.353357 -1.063651 1.025528 11 6 0 -2.050810 1.733540 1.024165 12 1 0 0.437200 2.560462 0.501451 13 1 0 2.347217 1.117219 -0.052941 14 1 0 -1.996878 2.784771 0.754176 15 16 0 -3.696841 0.002641 -0.653183 16 8 0 -4.901925 -0.290114 0.049372 17 8 0 -3.121289 1.320766 -0.619282 18 1 0 -2.934890 -0.788842 1.881285 19 1 0 -2.877030 1.501544 1.679968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362162 0.000000 3 C 2.455643 1.456399 0.000000 4 C 2.828008 2.464693 1.421053 0.000000 5 C 2.420696 2.809082 2.477619 1.452503 0.000000 6 C 1.433863 2.431078 2.849989 2.452781 1.363530 7 H 4.084204 2.735450 2.125113 3.370881 4.585408 8 H 1.092463 2.131674 3.449391 3.920374 3.399125 9 H 2.126506 1.089574 2.200548 3.448352 3.898568 10 C 3.693382 2.458343 1.355142 2.407299 3.721519 11 C 4.193284 3.730389 2.429479 1.368017 2.437615 12 H 3.413676 3.900979 3.462251 2.203299 1.092100 13 H 2.186469 3.405838 3.938253 3.445860 2.134569 14 H 4.804639 4.570011 3.395322 2.131825 2.665665 15 S 4.996630 4.022759 2.930364 3.189504 4.410868 16 O 6.112536 4.997257 3.809754 4.153113 5.516545 17 O 4.828023 4.172373 2.996516 2.579172 3.599209 18 H 4.516828 3.358294 2.142849 2.805953 4.201883 19 H 4.923625 4.240013 2.812000 2.175421 3.409031 6 7 8 9 10 6 C 0.000000 7 H 4.863982 0.000000 8 H 2.184406 4.808420 0.000000 9 H 3.420660 2.556101 2.453979 0.000000 10 C 4.204819 1.072298 4.585283 2.706404 0.000000 11 C 3.684168 3.834321 5.285432 4.616591 2.813505 12 H 2.126570 5.530748 4.300828 4.990366 4.603918 13 H 1.088591 5.936103 2.501567 4.304485 5.292890 14 H 4.014989 4.867965 5.874330 5.525008 3.874411 15 S 5.173178 2.666213 5.921334 4.381737 2.400000 16 O 6.346618 2.941684 7.038270 5.213642 2.836625 17 O 4.599350 3.639234 5.838061 4.838816 2.996759 18 H 4.868623 1.763168 5.439521 3.625925 1.070523 19 H 4.588716 3.690456 6.006244 4.977950 2.698657 11 12 13 14 15 11 C 0.000000 12 H 2.673430 0.000000 13 H 4.569754 2.457329 0.000000 14 H 1.086688 2.457422 4.722640 0.000000 15 S 2.918720 4.996592 6.175210 3.551167 0.000000 16 O 3.629635 6.069301 7.385196 4.288469 1.425313 17 O 2.004302 3.931378 5.501521 2.300870 1.438702 18 H 2.806895 4.949017 5.939272 3.862764 2.762343 19 H 1.080064 3.673463 5.517557 1.810643 2.891781 16 17 18 19 16 O 0.000000 17 O 2.492528 0.000000 18 H 2.733836 3.276892 0.000000 19 H 3.157385 2.319245 2.299944 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 2.878086 -0.946585 -0.435484 2 6 0 1.697424 -1.508110 -0.053108 3 6 0 0.608617 -0.692882 0.467471 4 6 0 0.786363 0.716841 0.489360 5 6 0 2.048846 1.277341 0.040204 6 6 0 3.068148 0.473415 -0.376859 7 1 0 -0.861629 -2.221701 0.598599 8 1 0 3.697593 -1.577746 -0.786940 9 1 0 1.568459 -2.588831 -0.103926 10 6 0 -0.551802 -1.241150 0.902490 11 6 0 -0.238111 1.554051 0.837214 12 1 0 2.186667 2.360649 0.051674 13 1 0 4.022803 0.900256 -0.679299 14 1 0 -0.207410 2.601866 0.550803 15 16 0 -2.056009 -0.185944 -0.641499 16 8 0 -3.183716 -0.463835 0.184679 17 8 0 -1.473954 1.129123 -0.682442 18 1 0 -1.040891 -0.953420 1.810247 19 1 0 -0.993502 1.334197 1.577205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1868514 0.6813114 0.5873687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0330219802 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.005983 0.002888 0.015659 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.943111099332E-02 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0003 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 -0.003149417 -0.008411491 0.000390424 2 6 0.004473100 0.000087922 -0.007992049 3 6 0.023666578 -0.011433384 0.002505794 4 6 0.019701026 0.016759394 0.003527321 5 6 0.008247336 -0.002170510 -0.006288571 6 6 -0.003136130 0.009242030 0.000158795 7 1 0.002156295 -0.010256833 0.004384509 8 1 0.000394069 0.001972107 0.000370143 9 1 -0.002776484 0.000976474 0.001053497 10 6 -0.025677150 -0.016166262 -0.010434408 11 6 -0.012137299 0.018763477 -0.004773558 12 1 -0.003060972 -0.000924747 0.001199340 13 1 0.000274924 -0.001933902 0.000057608 14 1 0.000124002 0.003019211 0.003244458 15 16 -0.001499523 -0.022026214 0.008621562 16 8 -0.013844878 -0.007255576 0.001372317 17 8 0.019140776 0.024743370 0.006976507 18 1 -0.008619460 0.008270468 -0.001149861 19 1 -0.004276793 -0.003255534 -0.003223828 ------------------------------------------------------------------- Cartesian Forces: Max 0.025677150 RMS 0.009822298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033429744 RMS 0.008033504 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.63D-02 DEPred=-2.42D-02 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 8.4853D-01 1.8871D+00 Trust test= 6.73D-01 RLast= 6.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00592 0.00838 0.01276 0.01377 0.01565 Eigenvalues --- 0.01905 0.02131 0.02139 0.02142 0.02144 Eigenvalues --- 0.02147 0.02148 0.02673 0.04099 0.06439 Eigenvalues --- 0.11504 0.11627 0.12955 0.15679 0.15993 Eigenvalues --- 0.15997 0.15999 0.16001 0.16207 0.20802 Eigenvalues --- 0.21890 0.21993 0.22681 0.23666 0.24578 Eigenvalues --- 0.26800 0.31717 0.33236 0.33912 0.34052 Eigenvalues --- 0.34304 0.34524 0.35095 0.35103 0.35202 Eigenvalues --- 0.35230 0.35272 0.42082 0.42391 0.44648 Eigenvalues --- 0.46152 0.46384 0.54124 0.778891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.31837317D-02 EMin= 5.91903923D-03 Quartic linear search produced a step of -0.17727. Iteration 1 RMS(Cart)= 0.07698408 RMS(Int)= 0.00611425 Iteration 2 RMS(Cart)= 0.00681270 RMS(Int)= 0.00124975 Iteration 3 RMS(Cart)= 0.00008419 RMS(Int)= 0.00124738 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00124738 Iteration 1 RMS(Cart)= 0.00048219 RMS(Int)= 0.00007274 Iteration 2 RMS(Cart)= 0.00002824 RMS(Int)= 0.00007471 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00007495 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57411 -0.00255 0.00535 -0.00971 -0.00458 2.56954 R2 2.70961 0.00593 -0.00451 0.01212 0.00724 2.71685 R3 2.06446 -0.00091 0.00016 -0.00557 -0.00541 2.05905 R4 2.75220 0.00089 -0.00623 0.00217 -0.00393 2.74827 R5 2.05900 -0.00074 0.00028 -0.00366 -0.00338 2.05562 R6 2.68540 0.03204 0.00669 0.04996 0.05782 2.74322 R7 2.56085 0.03343 0.00277 0.15998 0.16235 2.72320 R8 2.74483 0.00214 -0.00640 0.00488 -0.00130 2.74353 R9 2.58518 0.02334 0.00136 0.11361 0.11628 2.70146 R10 2.57670 -0.00325 0.00457 -0.01008 -0.00567 2.57103 R11 2.06377 -0.00124 0.00027 -0.00577 -0.00550 2.05827 R12 2.05714 -0.00054 0.00031 -0.00325 -0.00294 2.05420 R13 2.02635 0.00740 -0.00044 0.03085 0.03041 2.05676 R14 4.53534 -0.00515 0.00000 0.00000 0.00000 4.53534 R15 2.02300 0.00589 -0.00117 0.03292 0.03176 2.05475 R16 2.05354 0.00212 -0.00016 0.00964 0.00949 2.06303 R17 3.78758 -0.01099 0.00000 0.00000 0.00000 3.78758 R18 2.04103 0.00201 -0.00002 0.01180 0.01178 2.05280 R19 2.69345 0.01387 0.00214 0.03418 0.03632 2.72977 R20 2.71875 0.03187 0.00911 0.13982 0.14859 2.86734 A1 2.10791 0.00197 -0.00021 0.00351 0.00321 2.11112 A2 2.09710 0.00088 -0.00110 0.00831 0.00724 2.10434 A3 2.07816 -0.00285 0.00132 -0.01180 -0.01044 2.06772 A4 2.11482 0.00187 0.00058 0.00278 0.00377 2.11858 A5 2.09253 0.00226 -0.00150 0.01633 0.01464 2.10716 A6 2.07532 -0.00410 0.00100 -0.01924 -0.01841 2.05691 A7 2.05702 -0.00345 -0.00068 -0.00699 -0.00784 2.04918 A8 2.12757 -0.00761 -0.01379 0.01067 -0.00477 2.12280 A9 2.09846 0.01100 0.01449 -0.00419 0.01166 2.11012 A10 2.07918 -0.00495 0.00042 -0.00559 -0.00588 2.07330 A11 2.11455 0.00688 0.01257 -0.05047 -0.03432 2.08024 A12 2.08677 -0.00196 -0.01272 0.05508 0.03953 2.12630 A13 2.11393 0.00201 0.00013 0.00010 0.00082 2.11475 A14 2.08199 -0.00425 0.00122 -0.01959 -0.01867 2.06332 A15 2.08716 0.00222 -0.00140 0.01944 0.01775 2.10490 A16 2.09129 0.00259 -0.00004 0.00586 0.00579 2.09708 A17 2.08656 -0.00320 0.00145 -0.01395 -0.01250 2.07406 A18 2.10525 0.00062 -0.00140 0.00817 0.00678 2.11203 A19 2.12517 -0.00131 -0.00427 -0.00239 -0.00643 2.11874 A20 2.15878 0.00169 -0.00398 -0.00176 -0.00551 2.15327 A21 1.93273 0.00007 0.00213 0.01246 0.01484 1.94756 A22 2.09661 -0.00043 -0.00145 0.03651 0.03423 2.13084 A23 1.71046 0.00025 0.00745 -0.00939 0.00250 1.71297 A24 2.18145 0.00107 -0.00434 -0.03306 -0.03694 2.14450 A25 1.59281 0.00691 0.00219 0.03002 0.02801 1.62082 A26 1.97862 -0.00032 0.00195 -0.00529 -0.00302 1.97560 A27 1.61588 -0.00812 0.00361 -0.01021 -0.00709 1.60879 A28 2.11158 0.01575 -0.01298 0.07628 0.06330 2.17488 A29 2.00608 -0.00153 -0.01938 0.04662 0.03362 2.03970 D1 -0.03563 -0.00094 0.00157 -0.01335 -0.01150 -0.04714 D2 3.14115 -0.00196 -0.00265 -0.00868 -0.01080 3.13035 D3 3.09979 0.00005 0.00321 -0.00914 -0.00593 3.09386 D4 -0.00661 -0.00096 -0.00101 -0.00447 -0.00523 -0.01184 D5 -0.02336 0.00115 0.00180 0.00861 0.01019 -0.01317 D6 3.13251 0.00041 0.00056 0.00237 0.00272 3.13523 D7 3.12434 0.00015 0.00017 0.00438 0.00467 3.12901 D8 -0.00298 -0.00058 -0.00107 -0.00186 -0.00280 -0.00578 D9 0.06462 -0.00106 -0.00536 0.00696 0.00173 0.06636 D10 -3.09423 -0.00447 -0.00409 -0.02773 -0.03063 -3.12486 D11 -3.11182 0.00007 -0.00120 0.00303 0.00169 -3.11013 D12 0.01251 -0.00334 0.00006 -0.03165 -0.03067 -0.01816 D13 -0.03630 0.00235 0.00580 0.00298 0.00814 -0.02815 D14 3.02620 0.00180 0.01009 -0.00899 0.00094 3.02714 D15 3.12226 0.00589 0.00473 0.03690 0.04042 -3.12050 D16 -0.09843 0.00534 0.00903 0.02493 0.03322 -0.06521 D17 -0.36082 0.00923 0.00509 0.21123 0.21604 -0.14477 D18 2.36118 0.01058 -0.01062 0.23913 0.22816 2.58934 D19 2.76311 0.00559 0.00629 0.17572 0.18237 2.94548 D20 -0.79808 0.00695 -0.00942 0.20362 0.19448 -0.60360 D21 -0.02071 -0.00188 -0.00265 -0.00693 -0.00888 -0.02959 D22 3.13682 -0.00054 -0.00014 -0.00318 -0.00294 3.13388 D23 -3.08449 -0.00175 -0.00765 0.00967 0.00198 -3.08251 D24 0.07305 -0.00042 -0.00514 0.01341 0.00792 0.08097 D25 -2.79575 0.00044 0.01826 -0.06061 -0.04435 -2.84010 D26 -1.11747 0.00862 0.02496 -0.02354 -0.00191 -1.11938 D27 0.60789 -0.00104 0.03358 -0.05143 -0.01784 0.59005 D28 0.26640 -0.00024 0.02294 -0.07537 -0.05394 0.21247 D29 1.94469 0.00794 0.02965 -0.03830 -0.01149 1.93320 D30 -2.61314 -0.00172 0.03827 -0.06619 -0.02742 -2.64056 D31 0.05146 0.00017 -0.00124 0.00140 -0.00005 0.05141 D32 -3.10456 0.00088 0.00002 0.00752 0.00743 -3.09714 D33 -3.10612 -0.00123 -0.00372 -0.00271 -0.00646 -3.11258 D34 0.02104 -0.00052 -0.00245 0.00341 0.00101 0.02206 D35 1.22080 0.00356 0.03735 -0.03912 -0.00067 1.22013 D36 -2.95632 0.00437 0.03728 0.00223 0.03982 -2.91649 D37 -0.97607 0.00410 0.03960 -0.00175 0.03810 -0.93797 D38 1.40619 0.01022 0.02697 -0.02213 0.00484 1.41103 Item Value Threshold Converged? Maximum Force 0.033451 0.000450 NO RMS Force 0.008020 0.000300 NO Maximum Displacement 0.295586 0.001800 NO RMS Displacement 0.079202 0.001200 NO Predicted change in Energy=-1.558332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217673 -0.745210 0.038533 2 6 0 0.005501 -1.304289 0.297307 3 6 0 -1.125918 -0.496020 0.723500 4 6 0 -0.935950 0.942001 0.780951 5 6 0 0.367260 1.488954 0.448905 6 6 0 1.409055 0.677237 0.122076 7 1 0 -2.611672 -2.133384 0.806582 8 1 0 2.067899 -1.368421 -0.237064 9 1 0 -0.137788 -2.380024 0.222858 10 6 0 -2.407266 -1.085622 1.018730 11 6 0 -2.058473 1.783049 1.056980 12 1 0 0.497416 2.569633 0.487979 13 1 0 2.394220 1.086800 -0.086134 14 1 0 -2.046902 2.853875 0.844797 15 16 0 -3.735920 -0.022326 -0.673629 16 8 0 -4.954725 -0.433787 -0.016443 17 8 0 -3.134430 1.367693 -0.582234 18 1 0 -3.091308 -0.687583 1.764339 19 1 0 -2.869929 1.486094 1.715311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359740 0.000000 3 C 2.454322 1.454321 0.000000 4 C 2.834776 2.483155 1.451652 0.000000 5 C 2.425510 2.820649 2.499022 1.451816 0.000000 6 C 1.437693 2.434566 2.857329 2.450156 1.360529 7 H 4.144974 2.792195 2.212539 3.502384 4.703542 8 H 1.089601 2.131467 3.447352 3.923966 3.395190 9 H 2.131635 1.087787 2.185524 3.461846 3.908346 10 C 3.770523 2.527787 1.441056 2.516459 3.827681 11 C 4.261743 3.790613 2.484959 1.429549 2.518021 12 H 3.421835 3.909681 3.476912 2.188506 1.089190 13 H 2.180840 3.401516 3.943627 3.444246 2.134610 14 H 4.925538 4.669307 3.476308 2.212138 2.801414 15 S 5.056463 4.072392 2.998077 3.299328 4.514436 16 O 6.180494 5.045796 3.900148 4.321943 5.677765 17 O 4.877552 4.215714 3.035208 2.621603 3.652367 18 H 4.642094 3.481772 2.232218 2.875441 4.292945 19 H 4.949625 4.250302 2.820290 2.215703 3.476088 6 7 8 9 10 6 C 0.000000 7 H 4.953219 0.000000 8 H 2.178938 4.855178 0.000000 9 H 3.427787 2.553756 2.469803 0.000000 10 C 4.298367 1.088391 4.656618 2.731194 0.000000 11 C 3.757740 3.963227 5.351005 4.660039 2.890050 12 H 2.132167 5.646796 4.301206 4.997287 4.698911 13 H 1.087034 6.018760 2.481405 4.304115 5.384645 14 H 4.147736 5.019280 5.994147 5.605821 3.959766 15 S 5.252932 2.812743 5.973850 4.394199 2.400000 16 O 6.461521 3.009302 7.087981 5.200769 2.825956 17 O 4.649305 3.802581 5.888097 4.865534 3.018378 18 H 4.981267 1.799358 5.575533 3.736817 1.087328 19 H 4.637063 3.740736 6.028447 4.963757 2.704257 11 12 13 14 15 11 C 0.000000 12 H 2.734053 0.000000 13 H 4.649510 2.475129 0.000000 14 H 1.091707 2.584892 4.869574 0.000000 15 S 3.011347 5.097913 6.257309 3.664823 0.000000 16 O 3.801957 6.245064 7.504934 4.472795 1.444534 17 O 2.004302 3.972445 5.557966 2.329780 1.517331 18 H 2.769680 5.011735 6.055055 3.805031 2.608022 19 H 1.086298 3.744251 5.578163 1.818239 2.955047 16 17 18 19 16 O 0.000000 17 O 2.622770 0.000000 18 H 2.589966 3.119683 0.000000 19 H 3.321339 2.315749 2.185471 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 2.884261 -1.009823 -0.427246 2 6 0 1.692281 -1.529530 -0.029777 3 6 0 0.630495 -0.680661 0.487022 4 6 0 0.859628 0.752790 0.483803 5 6 0 2.134282 1.256062 0.004488 6 6 0 3.117120 0.408700 -0.404225 7 1 0 -0.877382 -2.275154 0.768489 8 1 0 3.686393 -1.662379 -0.770735 9 1 0 1.516454 -2.602627 -0.058541 10 6 0 -0.627237 -1.228085 0.928700 11 6 0 -0.208028 1.630302 0.849447 12 1 0 2.293517 2.333537 -0.000716 13 1 0 4.085023 0.786350 -0.723894 14 1 0 -0.192878 2.694605 0.606849 15 16 0 -2.097718 -0.173796 -0.648056 16 8 0 -3.251654 -0.535525 0.142049 17 8 0 -1.457022 1.201593 -0.658350 18 1 0 -1.220981 -0.792841 1.728895 19 1 0 -0.954057 1.372173 1.595673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1056854 0.6596174 0.5663960 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 335.3615446251 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.005973 0.000347 0.006675 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715326774679E-02 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 1.0002 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 0.000730962 0.000529099 -0.000389507 2 6 -0.009368772 0.001831793 0.001316965 3 6 -0.036551161 -0.008884538 0.014705389 4 6 -0.025676932 0.008289566 0.006891407 5 6 -0.009783080 -0.001392457 0.000526536 6 6 0.000221126 -0.000214977 -0.000504105 7 1 0.004848370 0.005572036 0.002817327 8 1 0.001041295 0.000508464 -0.000384942 9 1 -0.001291245 -0.000432426 0.000487044 10 6 0.029714717 0.023376592 -0.028259434 11 6 0.017090752 -0.016476247 -0.024030704 12 1 -0.001542458 0.000454819 0.000483448 13 1 0.000714815 -0.000747238 -0.000357948 14 1 0.003531961 -0.004524105 0.001028042 15 16 0.016809573 0.010756592 0.020875942 16 8 0.003491729 0.005019315 -0.006710364 17 8 -0.000397199 -0.021546881 0.019865244 18 1 0.005633830 0.000361326 -0.003828284 19 1 0.000781717 -0.002480734 -0.004532057 ------------------------------------------------------------------- Cartesian Forces: Max 0.036551161 RMS 0.011788568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056629222 RMS 0.009153750 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.28D-03 DEPred=-1.56D-02 R= 1.46D-01 Trust test= 1.46D-01 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00971 0.01256 0.01366 0.01572 Eigenvalues --- 0.01917 0.02131 0.02140 0.02142 0.02144 Eigenvalues --- 0.02146 0.02148 0.02757 0.04273 0.06427 Eigenvalues --- 0.11187 0.11841 0.15208 0.15610 0.15796 Eigenvalues --- 0.15993 0.16000 0.16001 0.16024 0.21630 Eigenvalues --- 0.21987 0.22643 0.23495 0.24323 0.24905 Eigenvalues --- 0.30339 0.31534 0.33223 0.33912 0.34057 Eigenvalues --- 0.34250 0.34523 0.35097 0.35105 0.35227 Eigenvalues --- 0.35232 0.38172 0.42123 0.44266 0.45904 Eigenvalues --- 0.46266 0.48032 0.60264 0.777351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.84982354D-03 EMin= 5.50550854D-03 Quartic linear search produced a step of -0.46161. Iteration 1 RMS(Cart)= 0.07634408 RMS(Int)= 0.00931573 Iteration 2 RMS(Cart)= 0.01637357 RMS(Int)= 0.00077565 Iteration 3 RMS(Cart)= 0.00069102 RMS(Int)= 0.00055767 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00055767 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56954 0.00143 0.00211 -0.01018 -0.00809 2.56145 R2 2.71685 -0.00082 -0.00334 0.01483 0.01140 2.72825 R3 2.05905 0.00062 0.00250 0.00038 0.00288 2.06192 R4 2.74827 -0.00849 0.00181 0.00609 0.00797 2.75624 R5 2.05562 0.00056 0.00156 -0.00012 0.00143 2.05705 R6 2.74322 -0.01472 -0.02669 0.03258 0.00600 2.74922 R7 2.72320 -0.05663 -0.07494 -0.05040 -0.12535 2.59786 R8 2.74353 -0.00939 0.00060 0.00654 0.00716 2.75069 R9 2.70146 -0.03866 -0.05368 -0.04191 -0.09555 2.60590 R10 2.57103 0.00139 0.00262 -0.01096 -0.00841 2.56262 R11 2.05827 0.00028 0.00254 -0.00084 0.00170 2.05997 R12 2.05420 0.00043 0.00136 0.00005 0.00141 2.05560 R13 2.05676 -0.00682 -0.01404 -0.00112 -0.01516 2.04160 R14 4.53534 -0.01741 0.00000 0.00000 0.00000 4.53534 R15 2.05475 -0.00604 -0.01466 -0.00278 -0.01743 2.03732 R16 2.06303 -0.00460 -0.00438 -0.00374 -0.00812 2.05490 R17 3.78758 -0.02371 0.00000 0.00000 0.00000 3.78758 R18 2.05280 -0.00265 -0.00544 -0.00413 -0.00957 2.04324 R19 2.72977 -0.00743 -0.01677 -0.00748 -0.02424 2.70553 R20 2.86734 -0.02586 -0.06859 -0.03486 -0.10345 2.76389 A1 2.11112 -0.00248 -0.00148 0.00044 -0.00107 2.11005 A2 2.10434 0.00231 -0.00334 0.01076 0.00740 2.11175 A3 2.06772 0.00017 0.00482 -0.01119 -0.00638 2.06134 A4 2.11858 -0.00150 -0.00174 0.00373 0.00211 2.12070 A5 2.10716 0.00213 -0.00676 0.01361 0.00677 2.11393 A6 2.05691 -0.00061 0.00850 -0.01704 -0.00862 2.04829 A7 2.04918 0.00432 0.00362 -0.00312 0.00028 2.04946 A8 2.12280 -0.00566 0.00220 -0.02964 -0.02796 2.09485 A9 2.11012 0.00127 -0.00538 0.02954 0.02359 2.13371 A10 2.07330 0.00157 0.00271 -0.00925 -0.00653 2.06677 A11 2.08024 0.00511 0.01584 0.02965 0.04522 2.12545 A12 2.12630 -0.00677 -0.01825 -0.02335 -0.04182 2.08448 A13 2.11475 -0.00008 -0.00038 0.00631 0.00595 2.12070 A14 2.06332 -0.00166 0.00862 -0.01904 -0.01044 2.05288 A15 2.10490 0.00174 -0.00819 0.01253 0.00430 2.10921 A16 2.09708 -0.00181 -0.00267 0.00138 -0.00134 2.09573 A17 2.07406 -0.00012 0.00577 -0.01161 -0.00581 2.06825 A18 2.11203 0.00193 -0.00313 0.01025 0.00716 2.11918 A19 2.11874 -0.00232 0.00297 -0.00885 -0.00591 2.11283 A20 2.15327 -0.00285 0.00254 0.00223 0.00474 2.15801 A21 1.94756 0.00386 -0.00685 0.00264 -0.00424 1.94333 A22 2.13084 -0.00433 -0.01580 0.00076 -0.01683 2.11401 A23 1.71297 -0.00220 -0.00116 -0.03312 -0.03356 1.67941 A24 2.14450 0.00200 0.01705 0.01294 0.02697 2.17147 A25 1.62082 0.00380 -0.01293 0.01655 0.00352 1.62434 A26 1.97560 0.00269 0.00139 0.01352 0.01290 1.98850 A27 1.60879 -0.00258 0.00327 -0.08283 -0.07857 1.53022 A28 2.17488 -0.00451 -0.02922 0.05323 0.02401 2.19889 A29 2.03970 0.00540 -0.01552 0.02601 0.01063 2.05033 D1 -0.04714 0.00008 0.00531 -0.01633 -0.01080 -0.05793 D2 3.13035 -0.00047 0.00499 -0.02599 -0.02085 3.10950 D3 3.09386 0.00039 0.00274 -0.00295 -0.00010 3.09376 D4 -0.01184 -0.00016 0.00241 -0.01261 -0.01015 -0.02200 D5 -0.01317 0.00031 -0.00470 0.01217 0.00747 -0.00570 D6 3.13523 0.00023 -0.00126 0.00829 0.00684 -3.14111 D7 3.12901 0.00001 -0.00215 -0.00094 -0.00293 3.12608 D8 -0.00578 -0.00007 0.00129 -0.00483 -0.00355 -0.00933 D9 0.06636 -0.00032 -0.00080 -0.00067 -0.00170 0.06466 D10 -3.12486 -0.00183 0.01414 -0.07334 -0.05872 3.09960 D11 -3.11013 0.00027 -0.00078 0.00932 0.00829 -3.10184 D12 -0.01816 -0.00124 0.01416 -0.06335 -0.04874 -0.06690 D13 -0.02815 0.00052 -0.00376 0.02089 0.01704 -0.01112 D14 3.02714 -0.00093 -0.00043 -0.01808 -0.01956 3.00758 D15 -3.12050 0.00223 -0.01866 0.09477 0.07699 -3.04352 D16 -0.06521 0.00078 -0.01533 0.05580 0.04039 -0.02482 D17 -0.14477 0.00376 -0.09973 0.20645 0.10670 -0.03807 D18 2.58934 0.00057 -0.10532 0.19478 0.08946 2.67879 D19 2.94548 0.00227 -0.08418 0.13027 0.04609 2.99157 D20 -0.60360 -0.00092 -0.08977 0.11860 0.02885 -0.57475 D21 -0.02959 -0.00046 0.00410 -0.02535 -0.02096 -0.05056 D22 3.13388 -0.00047 0.00136 -0.01458 -0.01291 3.12097 D23 -3.08251 0.00040 -0.00091 0.01194 0.01030 -3.07221 D24 0.08097 0.00039 -0.00366 0.02271 0.01835 0.09931 D25 -2.84010 0.00065 0.02047 -0.01372 0.00689 -2.83321 D26 -1.11938 0.00275 0.00088 -0.01533 -0.01396 -1.13334 D27 0.59005 -0.00138 0.00823 -0.13508 -0.12735 0.46270 D28 0.21247 -0.00039 0.02490 -0.05309 -0.02820 0.18427 D29 1.93320 0.00171 0.00531 -0.05469 -0.04905 1.88414 D30 -2.64056 -0.00242 0.01266 -0.17445 -0.16244 -2.80300 D31 0.05141 -0.00008 0.00002 0.00908 0.00886 0.06027 D32 -3.09714 -0.00001 -0.00343 0.01297 0.00945 -3.08768 D33 -3.11258 -0.00011 0.00298 -0.00234 0.00037 -3.11221 D34 0.02206 -0.00003 -0.00047 0.00154 0.00096 0.02302 D35 1.22013 0.00488 0.00031 -0.05639 -0.05468 1.16545 D36 -2.91649 0.00090 -0.01838 -0.05731 -0.07592 -2.99241 D37 -0.93797 0.00366 -0.01759 -0.04859 -0.06732 -1.00529 D38 1.41103 0.01112 -0.00223 0.27684 0.27460 1.68564 Item Value Threshold Converged? Maximum Force 0.056622 0.000450 NO RMS Force 0.008694 0.000300 NO Maximum Displacement 0.517263 0.001800 NO RMS Displacement 0.087574 0.001200 NO Predicted change in Energy=-1.048256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173468 -0.746115 0.025168 2 6 0 -0.019199 -1.311576 0.333505 3 6 0 -1.144910 -0.510010 0.799989 4 6 0 -0.967090 0.933229 0.844273 5 6 0 0.316701 1.485796 0.437667 6 6 0 1.351489 0.685535 0.080254 7 1 0 -2.502720 -2.164819 0.886042 8 1 0 2.023279 -1.358393 -0.280590 9 1 0 -0.166034 -2.387974 0.264658 10 6 0 -2.355682 -1.108235 1.056951 11 6 0 -2.015206 1.785992 1.119672 12 1 0 0.429279 2.569885 0.457100 13 1 0 2.325062 1.097776 -0.175623 14 1 0 -1.956819 2.844646 0.878217 15 16 0 -3.634093 0.010933 -0.638079 16 8 0 -4.965671 -0.383579 -0.290167 17 8 0 -3.079857 1.359631 -0.524092 18 1 0 -3.076923 -0.720020 1.757952 19 1 0 -2.886328 1.515968 1.700448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355460 0.000000 3 C 2.455804 1.458541 0.000000 4 C 2.841324 2.489685 1.454826 0.000000 5 C 2.426033 2.819392 2.500166 1.455602 0.000000 6 C 1.443727 2.435441 2.859957 2.453749 1.356078 7 H 4.033384 2.683505 2.142300 3.458007 4.634347 8 H 1.091123 2.133312 3.453234 3.931813 3.393776 9 H 2.132445 1.088546 2.184382 3.465261 3.907564 10 C 3.694673 2.454358 1.374726 2.478104 3.775466 11 C 4.216296 3.767894 2.476133 1.378984 2.448069 12 H 3.425819 3.909238 3.475830 2.185952 1.090091 13 H 2.183213 3.399963 3.946834 3.450439 2.135462 14 H 4.839417 4.617928 3.452395 2.152726 2.685042 15 S 4.911789 3.969945 2.921550 3.187618 4.352153 16 O 6.157913 5.071265 3.975253 4.359999 5.650466 17 O 4.777722 4.151920 2.998794 2.553043 3.532351 18 H 4.590104 3.424714 2.166673 2.831862 4.257402 19 H 4.940195 4.252525 2.819210 2.180848 3.443098 6 7 8 9 10 6 C 0.000000 7 H 4.860940 0.000000 8 H 2.181548 4.742997 0.000000 9 H 3.432687 2.428172 2.480005 0.000000 10 C 4.232572 1.080370 4.585509 2.657069 0.000000 11 C 3.691345 3.987626 5.306341 4.644618 2.914860 12 H 2.131492 5.585519 4.303067 4.997178 4.652353 13 H 1.087778 5.922765 2.476865 4.306955 5.319313 14 H 4.030311 5.039127 5.903351 5.564501 3.976972 15 S 5.082039 2.887360 5.831699 4.312438 2.400000 16 O 6.417688 3.259203 7.056612 5.230864 3.025210 17 O 4.522882 3.839702 5.786963 4.812175 3.019021 18 H 4.939746 1.782520 5.529488 3.672230 1.078102 19 H 4.612346 3.789275 6.024176 4.970136 2.753564 11 12 13 14 15 11 C 0.000000 12 H 2.651225 0.000000 13 H 4.581414 2.482224 0.000000 14 H 1.087409 2.438503 4.743062 0.000000 15 S 2.976797 4.925307 6.075082 3.625235 0.000000 16 O 3.924275 6.195711 7.440586 4.565057 1.431706 17 O 2.004302 3.839464 5.422467 2.330870 1.462586 18 H 2.795486 4.980878 6.018683 3.838673 2.566262 19 H 1.081234 3.694578 5.554558 1.818086 2.879755 16 17 18 19 16 O 0.000000 17 O 2.578720 0.000000 18 H 2.806306 3.087504 0.000000 19 H 3.448839 2.238408 2.244833 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 2.825115 -1.002298 -0.467852 2 6 0 1.667470 -1.530886 -0.001243 3 6 0 0.618310 -0.689472 0.563227 4 6 0 0.824791 0.750294 0.532270 5 6 0 2.061139 1.260588 -0.042032 6 6 0 3.032866 0.426267 -0.487677 7 1 0 -0.748097 -2.310781 0.869388 8 1 0 3.622469 -1.643016 -0.847662 9 1 0 1.495148 -2.605652 -0.012041 10 6 0 -0.563913 -1.252221 0.982195 11 6 0 -0.168915 1.634468 0.896111 12 1 0 2.193766 2.342030 -0.076559 13 1 0 3.976514 0.808304 -0.870871 14 1 0 -0.121206 2.682465 0.609957 15 16 0 -2.013411 -0.166365 -0.592566 16 8 0 -3.301401 -0.519783 -0.076855 17 8 0 -1.426604 1.173340 -0.594797 18 1 0 -1.190971 -0.824200 1.747636 19 1 0 -0.970201 1.403782 1.584437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0888297 0.6812741 0.5835986 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 337.2490169489 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001590 -0.000336 -0.000870 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182972244528E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9999 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 0.000895964 -0.001435470 -0.000973015 2 6 0.000327073 0.000255003 -0.000811573 3 6 -0.000787101 0.002031212 0.000796615 4 6 0.000884126 0.000643123 0.002432449 5 6 0.000903758 -0.001206514 0.000482822 6 6 0.000531387 0.001018107 -0.000172258 7 1 -0.000775717 -0.000731516 -0.000330318 8 1 0.000135082 0.000815855 -0.000101274 9 1 -0.000210186 -0.000286657 0.000687112 10 6 -0.002433913 0.004333329 -0.003901915 11 6 -0.001686308 -0.000207343 -0.008689798 12 1 -0.000728303 0.000280408 0.000159326 13 1 0.000089182 -0.000710648 -0.000522400 14 1 0.000991116 0.000269421 0.003632461 15 16 -0.000710703 -0.003662698 -0.000909832 16 8 0.002543371 -0.001039513 0.000768531 17 8 0.002010128 -0.002012074 0.006716558 18 1 -0.001892807 0.002142396 0.000050109 19 1 -0.000086146 -0.000496422 0.000686398 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689798 RMS 0.002062662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011266056 RMS 0.002416061 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.98D-03 DEPred=-1.05D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 1.4270D+00 1.4242D+00 Trust test= 8.57D-01 RLast= 4.75D-01 DXMaxT set to 1.42D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.00959 0.01292 0.01469 0.01593 Eigenvalues --- 0.01945 0.02129 0.02140 0.02143 0.02145 Eigenvalues --- 0.02147 0.02149 0.02840 0.04325 0.06401 Eigenvalues --- 0.11111 0.11910 0.15294 0.15576 0.15908 Eigenvalues --- 0.15994 0.15999 0.16000 0.16268 0.21574 Eigenvalues --- 0.21985 0.22648 0.23525 0.24324 0.25677 Eigenvalues --- 0.30422 0.31962 0.33505 0.33899 0.33993 Eigenvalues --- 0.34275 0.34523 0.35098 0.35105 0.35225 Eigenvalues --- 0.35232 0.38609 0.42108 0.43531 0.45465 Eigenvalues --- 0.46251 0.48641 0.53062 0.777291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.00892491D-03 EMin= 5.95159130D-03 Quartic linear search produced a step of -0.06203. Iteration 1 RMS(Cart)= 0.07945072 RMS(Int)= 0.00463183 Iteration 2 RMS(Cart)= 0.00493751 RMS(Int)= 0.00069194 Iteration 3 RMS(Cart)= 0.00001814 RMS(Int)= 0.00069179 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069179 Iteration 1 RMS(Cart)= 0.00026326 RMS(Int)= 0.00003993 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00004109 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00004124 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56145 0.00145 0.00050 0.00055 0.00113 2.56258 R2 2.72825 0.00126 -0.00071 0.00557 0.00502 2.73327 R3 2.06192 -0.00032 -0.00018 -0.00025 -0.00043 2.06150 R4 2.75624 0.00093 -0.00049 0.00386 0.00331 2.75955 R5 2.05705 0.00027 -0.00009 0.00092 0.00083 2.05788 R6 2.74922 -0.00486 -0.00037 -0.01005 -0.01102 2.73821 R7 2.59786 0.00023 0.00778 -0.02686 -0.01893 2.57893 R8 2.75069 0.00000 -0.00044 0.00189 0.00136 2.75205 R9 2.60590 -0.00228 0.00593 -0.02365 -0.01832 2.58758 R10 2.56262 0.00120 0.00052 0.00010 0.00069 2.56331 R11 2.05997 0.00021 -0.00011 0.00076 0.00065 2.06063 R12 2.05560 -0.00007 -0.00009 0.00005 -0.00003 2.05557 R13 2.04160 0.00087 0.00094 -0.00042 0.00052 2.04213 R14 4.53534 -0.00730 0.00000 0.00000 0.00000 4.53534 R15 2.03732 0.00207 0.00108 0.00191 0.00299 2.04031 R16 2.05490 -0.00049 0.00050 -0.00305 -0.00255 2.05236 R17 3.78758 -0.00044 0.00000 0.00000 0.00000 3.78758 R18 2.04324 0.00056 0.00059 -0.00014 0.00046 2.04369 R19 2.70553 -0.00189 0.00150 -0.00681 -0.00531 2.70023 R20 2.76389 0.00239 0.00642 -0.01445 -0.00787 2.75601 A1 2.11005 -0.00047 0.00007 -0.00110 -0.00105 2.10900 A2 2.11175 0.00101 -0.00046 0.00696 0.00652 2.11826 A3 2.06134 -0.00054 0.00040 -0.00587 -0.00546 2.05588 A4 2.12070 -0.00067 -0.00013 -0.00101 -0.00137 2.11932 A5 2.11393 0.00073 -0.00042 0.00545 0.00512 2.11905 A6 2.04829 -0.00006 0.00053 -0.00415 -0.00353 2.04475 A7 2.04946 0.00071 -0.00002 0.00264 0.00267 2.05213 A8 2.09485 0.00473 0.00173 0.01114 0.01348 2.10833 A9 2.13371 -0.00545 -0.00146 -0.01581 -0.01801 2.11570 A10 2.06677 0.00151 0.00040 0.00167 0.00234 2.06911 A11 2.12545 -0.00865 -0.00280 -0.01488 -0.01928 2.10617 A12 2.08448 0.00713 0.00259 0.01398 0.01787 2.10234 A13 2.12070 -0.00077 -0.00037 -0.00022 -0.00090 2.11980 A14 2.05288 -0.00040 0.00065 -0.00672 -0.00596 2.04692 A15 2.10921 0.00119 -0.00027 0.00732 0.00716 2.11637 A16 2.09573 -0.00028 0.00008 -0.00018 -0.00013 2.09560 A17 2.06825 -0.00066 0.00036 -0.00635 -0.00597 2.06228 A18 2.11918 0.00093 -0.00044 0.00654 0.00611 2.12530 A19 2.11283 0.00131 0.00037 0.01632 0.01534 2.12816 A20 2.15801 -0.00084 -0.00029 0.00836 0.00672 2.16473 A21 1.94333 0.00016 0.00026 0.00827 0.00712 1.95045 A22 2.11401 0.00253 0.00104 0.00633 0.00730 2.12131 A23 1.67941 -0.00023 0.00208 0.01159 0.01097 1.69038 A24 2.17147 -0.00271 -0.00167 -0.00699 -0.00881 2.16267 A25 1.62434 0.00190 -0.00022 0.03400 0.03562 1.65996 A26 1.98850 -0.00013 -0.00080 -0.00425 -0.00522 1.98328 A27 1.53022 0.00045 0.00487 -0.01186 -0.00692 1.52330 A28 2.19889 0.00350 -0.00149 0.01709 0.01560 2.21449 A29 2.05033 0.01127 -0.00066 0.05000 0.04595 2.09628 D1 -0.05793 0.00032 0.00067 0.01576 0.01624 -0.04169 D2 3.10950 0.00029 0.00129 0.00197 0.00288 3.11238 D3 3.09376 0.00024 0.00001 0.01619 0.01622 3.10998 D4 -0.02200 0.00021 0.00063 0.00239 0.00286 -0.01914 D5 -0.00570 -0.00007 -0.00046 0.00489 0.00454 -0.00115 D6 -3.14111 0.00013 -0.00042 0.00356 0.00330 -3.13781 D7 3.12608 0.00002 0.00018 0.00454 0.00463 3.13071 D8 -0.00933 0.00021 0.00022 0.00322 0.00339 -0.00594 D9 0.06466 -0.00012 0.00011 -0.02062 -0.02059 0.04407 D10 3.09960 -0.00058 0.00364 -0.04244 -0.03954 3.06006 D11 -3.10184 -0.00008 -0.00051 -0.00719 -0.00765 -3.10949 D12 -0.06690 -0.00053 0.00302 -0.02901 -0.02661 -0.09350 D13 -0.01112 -0.00022 -0.00106 0.00609 0.00537 -0.00574 D14 3.00758 0.00017 0.00121 0.01437 0.01568 3.02326 D15 -3.04352 -0.00043 -0.00478 0.02664 0.02234 -3.02117 D16 -0.02482 -0.00005 -0.00251 0.03492 0.03265 0.00783 D17 -0.03807 -0.00030 -0.00662 0.10268 0.09608 0.05801 D18 2.67879 0.00162 -0.00555 0.20153 0.19633 2.87513 D19 2.99157 -0.00035 -0.00286 0.08104 0.07782 3.06939 D20 -0.57475 0.00157 -0.00179 0.17988 0.17807 -0.39668 D21 -0.05056 0.00042 0.00130 0.01371 0.01464 -0.03592 D22 3.12097 -0.00023 0.00080 -0.00091 -0.00026 3.12071 D23 -3.07221 0.00118 -0.00064 0.00769 0.00704 -3.06517 D24 0.09931 0.00053 -0.00114 -0.00693 -0.00786 0.09145 D25 -2.83321 -0.00255 -0.00043 -0.06098 -0.06046 -2.89368 D26 -1.13334 0.00003 0.00087 -0.01234 -0.00959 -1.14293 D27 0.46270 0.00007 0.00790 -0.01970 -0.01169 0.45102 D28 0.18427 -0.00256 0.00175 -0.05350 -0.05109 0.13318 D29 1.88414 0.00001 0.00304 -0.00485 -0.00022 1.88392 D30 -2.80300 0.00006 0.01008 -0.01221 -0.00231 -2.80532 D31 0.06027 -0.00032 -0.00055 -0.01963 -0.02004 0.04023 D32 -3.08768 -0.00053 -0.00059 -0.01831 -0.01879 -3.10648 D33 -3.11221 0.00032 -0.00002 -0.00479 -0.00477 -3.11699 D34 0.02302 0.00011 -0.00006 -0.00347 -0.00353 0.01949 D35 1.16545 -0.00427 0.00339 -0.12632 -0.12351 1.04194 D36 -2.99241 -0.00143 0.00471 -0.11290 -0.10792 -3.10033 D37 -1.00529 -0.00158 0.00418 -0.11835 -0.11416 -1.11945 D38 1.68564 -0.00372 -0.01703 0.01126 -0.00577 1.67987 Item Value Threshold Converged? Maximum Force 0.011987 0.000450 NO RMS Force 0.002307 0.000300 NO Maximum Displacement 0.332768 0.001800 NO RMS Displacement 0.081382 0.001200 NO Predicted change in Energy=-1.783599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153392 -0.753197 0.002796 2 6 0 -0.034045 -1.310993 0.345952 3 6 0 -1.148868 -0.496398 0.821402 4 6 0 -0.961089 0.939825 0.861364 5 6 0 0.319997 1.486400 0.435983 6 6 0 1.339735 0.680417 0.048080 7 1 0 -2.535995 -2.121304 0.982506 8 1 0 1.994887 -1.365434 -0.324477 9 1 0 -0.193135 -2.386819 0.289598 10 6 0 -2.367010 -1.057807 1.073154 11 6 0 -2.005159 1.772707 1.163314 12 1 0 0.431906 2.570904 0.455449 13 1 0 2.309010 1.081449 -0.239848 14 1 0 -1.950623 2.841729 0.979605 15 16 0 -3.558328 0.005472 -0.718549 16 8 0 -4.826016 -0.559673 -0.378950 17 8 0 -3.110153 1.368910 -0.459389 18 1 0 -3.149276 -0.575207 1.639613 19 1 0 -2.860485 1.477687 1.755741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356060 0.000000 3 C 2.456921 1.460290 0.000000 4 C 2.841565 2.488220 1.448997 0.000000 5 C 2.428578 2.821145 2.497518 1.456322 0.000000 6 C 1.446383 2.437564 2.859383 2.454081 1.356445 7 H 4.055012 2.705837 2.142521 3.444636 4.633671 8 H 1.090897 2.137523 3.457088 3.931695 3.393598 9 H 2.136379 1.088985 2.184018 3.461680 3.909803 10 C 3.692111 2.456756 1.364708 2.451939 3.754861 11 C 4.207545 3.750010 2.449281 1.369288 2.453025 12 H 3.431484 3.911295 3.470030 2.183030 1.090437 13 H 2.181801 3.399537 3.946235 3.453443 2.139370 14 H 4.848975 4.617346 3.436703 2.147184 2.699659 15 S 4.826615 3.909835 2.903243 3.180376 4.309001 16 O 5.994706 4.904380 3.868625 4.327185 5.597497 17 O 4.784847 4.158472 2.994401 2.558706 3.547030 18 H 4.606930 3.452478 2.162709 2.772933 4.211271 19 H 4.915371 4.213432 2.774821 2.167236 3.443443 6 7 8 9 10 6 C 0.000000 7 H 4.872790 0.000000 8 H 2.180259 4.775818 0.000000 9 H 3.437436 2.457562 2.491537 0.000000 10 C 4.220446 1.080647 4.590659 2.665701 0.000000 11 C 3.691228 3.934184 5.297341 4.620441 2.854974 12 H 2.136363 5.577010 4.306501 4.999720 4.624179 13 H 1.087760 5.935137 2.468415 4.309284 5.307123 14 H 4.045426 4.997436 5.913366 5.559010 3.922819 15 S 5.003428 2.908940 5.733487 4.250169 2.400000 16 O 6.303703 3.088115 6.868547 5.024839 2.898871 17 O 4.531341 3.819727 5.792777 4.814091 2.964777 18 H 4.925525 1.788385 5.562780 3.720651 1.079685 19 H 4.603651 3.695393 5.998773 4.919222 2.671737 11 12 13 14 15 11 C 0.000000 12 H 2.660352 0.000000 13 H 4.588982 2.495082 0.000000 14 H 1.086062 2.454492 4.767612 0.000000 15 S 3.012783 4.886888 5.984357 3.675975 0.000000 16 O 3.971877 6.175959 7.322651 4.656510 1.428898 17 O 2.004302 3.850701 5.431221 2.363135 1.458420 18 H 2.654914 4.911733 6.005811 3.680738 2.462812 19 H 1.081476 3.704824 5.555453 1.814069 2.962519 16 17 18 19 16 O 0.000000 17 O 2.582651 0.000000 18 H 2.624175 2.861281 0.000000 19 H 3.545568 2.231808 2.076358 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 2.762768 -1.061797 -0.463402 2 6 0 1.610607 -1.543809 0.064888 3 6 0 0.593956 -0.652011 0.615855 4 6 0 0.833998 0.774272 0.528158 5 6 0 2.068105 1.235546 -0.092391 6 6 0 3.001978 0.362306 -0.545464 7 1 0 -0.815653 -2.201434 1.066061 8 1 0 3.534287 -1.730188 -0.848198 9 1 0 1.409157 -2.613180 0.106740 10 6 0 -0.600434 -1.142467 1.057798 11 6 0 -0.134055 1.669579 0.897276 12 1 0 2.218372 2.313104 -0.165473 13 1 0 3.939614 0.701124 -0.980509 14 1 0 -0.067128 2.720474 0.631439 15 16 0 -1.973966 -0.152236 -0.643041 16 8 0 -3.206377 -0.638374 -0.107707 17 8 0 -1.450294 1.205103 -0.541126 18 1 0 -1.287105 -0.589724 1.681237 19 1 0 -0.916255 1.452065 1.611728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0347363 0.6979845 0.5982671 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 338.3255252142 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014315 0.000507 0.003720 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.242056034034E-02 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9999 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 -0.001054048 -0.001405276 -0.000212586 2 6 0.002455667 -0.000170371 0.000000491 3 6 0.004567552 -0.002457504 -0.001516679 4 6 0.007575957 0.002179875 0.000405004 5 6 0.001850225 -0.000961255 -0.001242350 6 6 -0.000751164 0.001292791 0.000567812 7 1 -0.000796972 -0.000543121 -0.000623878 8 1 -0.000298768 0.000396254 -0.000016735 9 1 0.000263252 0.000024042 0.000722027 10 6 -0.006465591 -0.002061551 -0.004299669 11 6 -0.004089045 0.007923280 -0.001152589 12 1 -0.000077346 -0.000096019 0.000148731 13 1 -0.000204904 -0.000253161 -0.000112285 14 1 0.000058265 0.000384427 0.001451315 15 16 -0.000728088 -0.002604927 0.000845457 16 8 -0.001571121 -0.000449593 -0.001880970 17 8 0.001269732 -0.000129428 0.001560746 18 1 -0.000130198 -0.000614443 0.005346078 19 1 -0.001873405 -0.000454019 0.000010080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007923280 RMS 0.002332403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008198162 RMS 0.001959834 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.91D-04 DEPred=-1.78D-03 R= 3.31D-01 Trust test= 3.31D-01 RLast= 3.81D-01 DXMaxT set to 1.42D+00 ITU= 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.01036 0.01279 0.01477 0.01797 Eigenvalues --- 0.02027 0.02126 0.02141 0.02144 0.02145 Eigenvalues --- 0.02148 0.02363 0.03605 0.04556 0.06276 Eigenvalues --- 0.10571 0.11902 0.15190 0.15402 0.15953 Eigenvalues --- 0.15997 0.16000 0.16000 0.16859 0.20579 Eigenvalues --- 0.21946 0.22164 0.23044 0.24304 0.24917 Eigenvalues --- 0.29196 0.30848 0.33257 0.33885 0.33968 Eigenvalues --- 0.34285 0.34524 0.35100 0.35107 0.35225 Eigenvalues --- 0.35234 0.37813 0.42115 0.44072 0.45976 Eigenvalues --- 0.46295 0.47542 0.56242 0.776851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80506543D-03 EMin= 5.97082993D-03 Quartic linear search produced a step of -0.37952. Iteration 1 RMS(Cart)= 0.06319419 RMS(Int)= 0.00262509 Iteration 2 RMS(Cart)= 0.00283404 RMS(Int)= 0.00025510 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00025505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025505 Iteration 1 RMS(Cart)= 0.00005267 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56258 -0.00123 -0.00043 0.00188 0.00140 2.56398 R2 2.73327 0.00074 -0.00190 0.00390 0.00195 2.73521 R3 2.06150 -0.00045 0.00016 -0.00172 -0.00156 2.05994 R4 2.75955 0.00109 -0.00125 0.00035 -0.00091 2.75864 R5 2.05788 -0.00010 -0.00031 0.00046 0.00015 2.05803 R6 2.73821 0.00616 0.00418 0.00470 0.00901 2.74722 R7 2.57893 0.00803 0.00718 0.01129 0.01845 2.59738 R8 2.75205 0.00064 -0.00052 -0.00206 -0.00252 2.74953 R9 2.58758 0.00820 0.00695 0.00662 0.01368 2.60126 R10 2.56331 -0.00103 -0.00026 0.00126 0.00100 2.56431 R11 2.06063 -0.00010 -0.00025 0.00003 -0.00022 2.06041 R12 2.05557 -0.00025 0.00001 -0.00061 -0.00059 2.05498 R13 2.04213 0.00071 -0.00020 0.00417 0.00397 2.04610 R14 4.53534 0.00023 0.00000 0.00000 0.00000 4.53534 R15 2.04031 0.00262 -0.00114 0.01030 0.00917 2.04947 R16 2.05236 0.00014 0.00097 -0.00167 -0.00070 2.05166 R17 3.78758 0.00060 0.00000 0.00000 0.00000 3.78758 R18 2.04369 0.00161 -0.00017 0.00440 0.00423 2.04792 R19 2.70023 0.00112 0.00201 0.00061 0.00262 2.70285 R20 2.75601 0.00378 0.00299 0.01773 0.02069 2.77671 A1 2.10900 0.00065 0.00040 -0.00012 0.00024 2.10924 A2 2.11826 -0.00016 -0.00247 0.00672 0.00426 2.12253 A3 2.05588 -0.00049 0.00207 -0.00657 -0.00448 2.05140 A4 2.11932 0.00016 0.00052 -0.00100 -0.00047 2.11885 A5 2.11905 -0.00008 -0.00194 0.00560 0.00366 2.12271 A6 2.04475 -0.00008 0.00134 -0.00455 -0.00320 2.04156 A7 2.05213 -0.00089 -0.00101 0.00101 0.00003 2.05216 A8 2.10833 0.00042 -0.00512 0.00770 0.00249 2.11082 A9 2.11570 0.00048 0.00684 -0.00893 -0.00198 2.11372 A10 2.06911 -0.00083 -0.00089 0.00100 -0.00006 2.06905 A11 2.10617 -0.00092 0.00732 -0.02468 -0.01726 2.08891 A12 2.10234 0.00163 -0.00678 0.02026 0.01293 2.11527 A13 2.11980 0.00013 0.00034 -0.00107 -0.00064 2.11916 A14 2.04692 -0.00018 0.00226 -0.00730 -0.00513 2.04179 A15 2.11637 0.00006 -0.00272 0.00868 0.00586 2.12223 A16 2.09560 0.00078 0.00005 0.00157 0.00163 2.09723 A17 2.06228 -0.00058 0.00227 -0.00756 -0.00531 2.05697 A18 2.12530 -0.00020 -0.00232 0.00597 0.00363 2.12893 A19 2.12816 0.00055 -0.00582 0.00090 -0.00596 2.12221 A20 2.16473 -0.00080 -0.00255 -0.01400 -0.01758 2.14715 A21 1.95045 -0.00054 -0.00270 -0.00449 -0.00831 1.94215 A22 2.12131 0.00018 -0.00277 0.01576 0.01302 2.13433 A23 1.69038 -0.00379 -0.00416 -0.00234 -0.00608 1.68429 A24 2.16267 0.00053 0.00334 -0.01563 -0.01226 2.15040 A25 1.65996 0.00313 -0.01352 0.04543 0.03148 1.69143 A26 1.98328 -0.00053 0.00198 -0.00651 -0.00446 1.97882 A27 1.52330 0.00005 0.00263 -0.00986 -0.00733 1.51597 A28 2.21449 0.00190 -0.00592 0.01930 0.01338 2.22787 A29 2.09628 0.00524 -0.01744 0.05198 0.03522 2.13150 D1 -0.04169 0.00013 -0.00616 0.02174 0.01558 -0.02611 D2 3.11238 0.00039 -0.00109 0.01669 0.01572 3.12810 D3 3.10998 0.00005 -0.00616 0.01823 0.01203 3.12201 D4 -0.01914 0.00031 -0.00109 0.01318 0.01216 -0.00698 D5 -0.00115 -0.00014 -0.00172 0.00054 -0.00123 -0.00238 D6 -3.13781 0.00009 -0.00125 0.00569 0.00444 -3.13337 D7 3.13071 -0.00006 -0.00176 0.00400 0.00224 3.13295 D8 -0.00594 0.00018 -0.00129 0.00915 0.00790 0.00196 D9 0.04407 -0.00014 0.00781 -0.02626 -0.01837 0.02570 D10 3.06006 -0.00003 0.01501 -0.02893 -0.01363 3.04643 D11 -3.10949 -0.00039 0.00290 -0.02135 -0.01845 -3.12794 D12 -0.09350 -0.00028 0.01010 -0.02401 -0.01371 -0.10721 D13 -0.00574 0.00008 -0.00204 0.00948 0.00735 0.00161 D14 3.02326 -0.00108 -0.00595 -0.02370 -0.02933 2.99392 D15 -3.02117 -0.00002 -0.00848 0.01089 0.00226 -3.01891 D16 0.00783 -0.00118 -0.01239 -0.02229 -0.03442 -0.02659 D17 0.05801 -0.00071 -0.03646 0.01909 -0.01761 0.04040 D18 2.87513 -0.00391 -0.07451 -0.05140 -0.12579 2.74934 D19 3.06939 -0.00070 -0.02953 0.01711 -0.01254 3.05685 D20 -0.39668 -0.00390 -0.06758 -0.05338 -0.12072 -0.51740 D21 -0.03592 -0.00005 -0.00556 0.01191 0.00638 -0.02953 D22 3.12071 -0.00030 0.00010 -0.01107 -0.01100 3.10971 D23 -3.06517 0.00127 -0.00267 0.04800 0.04567 -3.01950 D24 0.09145 0.00103 0.00298 0.02503 0.02829 0.11974 D25 -2.89368 0.00087 0.02295 -0.03412 -0.01141 -2.90509 D26 -1.14293 0.00221 0.00364 0.02241 0.02564 -1.11729 D27 0.45102 -0.00023 0.00444 0.00676 0.01119 0.46220 D28 0.13318 -0.00047 0.01939 -0.06924 -0.05000 0.08318 D29 1.88392 0.00086 0.00008 -0.01271 -0.01294 1.87098 D30 -2.80532 -0.00157 0.00088 -0.02837 -0.02740 -2.83271 D31 0.04023 0.00011 0.00760 -0.01743 -0.00980 0.03043 D32 -3.10648 -0.00013 0.00713 -0.02281 -0.01573 -3.12221 D33 -3.11699 0.00037 0.00181 0.00631 0.00828 -3.10870 D34 0.01949 0.00012 0.00134 0.00093 0.00235 0.02184 D35 1.04194 0.00087 0.04687 -0.09320 -0.04622 0.99572 D36 -3.10033 0.00099 0.04096 -0.06840 -0.02750 -3.12783 D37 -1.11945 0.00042 0.04333 -0.07628 -0.03299 -1.15244 D38 1.67987 0.00456 0.00219 0.11725 0.11944 1.79930 Item Value Threshold Converged? Maximum Force 0.008203 0.000450 NO RMS Force 0.001982 0.000300 NO Maximum Displacement 0.376753 0.001800 NO RMS Displacement 0.063355 0.001200 NO Predicted change in Energy=-1.325966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129103 -0.754864 -0.023502 2 6 0 -0.054188 -1.304556 0.348744 3 6 0 -1.153475 -0.480911 0.842930 4 6 0 -0.947595 0.957365 0.891996 5 6 0 0.330518 1.492382 0.447949 6 6 0 1.330711 0.677541 0.027203 7 1 0 -2.565897 -2.093450 1.002974 8 1 0 1.958367 -1.368341 -0.375957 9 1 0 -0.223743 -2.379401 0.303850 10 6 0 -2.383595 -1.031769 1.112259 11 6 0 -2.006175 1.788054 1.182163 12 1 0 0.446507 2.576354 0.466701 13 1 0 2.295516 1.066401 -0.289779 14 1 0 -1.962143 2.861016 1.022370 15 16 0 -3.500397 -0.029037 -0.760515 16 8 0 -4.788739 -0.622917 -0.578319 17 8 0 -3.093212 1.346587 -0.442856 18 1 0 -3.099691 -0.577006 1.787990 19 1 0 -2.863126 1.475222 1.767145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356800 0.000000 3 C 2.456810 1.459809 0.000000 4 C 2.842981 2.491904 1.453765 0.000000 5 C 2.431074 2.825014 2.500426 1.454989 0.000000 6 C 1.447412 2.439271 2.859825 2.452925 1.356973 7 H 4.061834 2.712757 2.149612 3.455241 4.642786 8 H 1.090071 2.140009 3.457857 3.932076 3.392999 9 H 2.139268 1.089062 2.181576 3.464662 3.913907 10 C 3.702118 2.466475 1.374474 2.463182 3.765509 11 C 4.213078 3.750876 2.447525 1.376529 2.467109 12 H 3.435586 3.914853 3.471075 2.178422 1.090321 13 H 2.179089 3.398567 3.946231 3.453440 2.141709 14 H 4.870754 4.630989 3.443054 2.161063 2.731193 15 S 4.743657 3.838458 2.878067 3.196964 4.295464 16 O 5.945258 4.872376 3.905798 4.406076 5.633339 17 O 4.734966 4.109848 2.958982 2.556755 3.540723 18 H 4.603894 3.446134 2.165671 2.790810 4.224265 19 H 4.910967 4.198709 2.757452 2.168715 3.455422 6 7 8 9 10 6 C 0.000000 7 H 4.879967 0.000000 8 H 2.177642 4.784997 0.000000 9 H 3.440604 2.460941 2.499196 0.000000 10 C 4.230266 1.082748 4.602249 2.671066 0.000000 11 C 3.701618 3.925744 5.301712 4.616944 2.845827 12 H 2.140202 5.582941 4.307715 5.003525 4.630850 13 H 1.087446 5.940472 2.459485 4.309595 5.316212 14 H 4.074409 4.991155 5.934069 5.567789 3.916565 15 S 4.945640 2.871408 5.633801 4.170557 2.400000 16 O 6.285341 3.099029 6.791174 4.970176 2.968153 17 O 4.498852 3.768599 5.735307 4.761765 2.928910 18 H 4.929779 1.789074 5.558131 3.704372 1.084535 19 H 4.609985 3.661655 5.993791 4.895477 2.635115 11 12 13 14 15 11 C 0.000000 12 H 2.673752 0.000000 13 H 4.603470 2.504207 0.000000 14 H 1.085689 2.488252 4.803128 0.000000 15 S 3.050986 4.885916 5.917279 3.727910 0.000000 16 O 4.081021 6.223761 7.288602 4.763364 1.430284 17 O 2.004302 3.856064 5.398178 2.391589 1.469370 18 H 2.675129 4.925952 6.010505 3.701376 2.637368 19 H 1.083713 3.722542 5.568632 1.812977 3.009647 16 17 18 19 16 O 0.000000 17 O 2.602327 0.000000 18 H 2.907646 2.945662 0.000000 19 H 3.689359 2.225666 2.065923 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 2.698978 -1.122063 -0.471464 2 6 0 1.555792 -1.551825 0.119583 3 6 0 0.583183 -0.611523 0.668130 4 6 0 0.866917 0.807563 0.529852 5 6 0 2.092633 1.209213 -0.143417 6 6 0 2.978430 0.291644 -0.606891 7 1 0 -0.871277 -2.102723 1.198888 8 1 0 3.436032 -1.821535 -0.866111 9 1 0 1.327050 -2.612128 0.217004 10 6 0 -0.621266 -1.049795 1.164516 11 6 0 -0.094712 1.731468 0.871177 12 1 0 2.265119 2.279460 -0.260131 13 1 0 3.905562 0.581789 -1.095544 14 1 0 -0.019792 2.777419 0.589939 15 16 0 -1.945474 -0.170743 -0.633744 16 8 0 -3.222283 -0.656718 -0.210304 17 8 0 -1.427048 1.200117 -0.528742 18 1 0 -1.207672 -0.482537 1.879052 19 1 0 -0.872521 1.536867 1.600269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9823610 0.7024928 0.6047629 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 337.9173341425 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.017541 -0.000651 0.006116 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.293155034592E-02 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9999 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 -0.001298144 0.000404869 0.000602978 2 6 0.000633144 0.000858894 -0.000695068 3 6 0.000414647 -0.000866977 0.000734442 4 6 0.001178463 -0.000141180 -0.000403887 5 6 -0.000189838 -0.000980210 -0.000932189 6 6 -0.001070992 -0.000081845 0.000130567 7 1 -0.000507169 0.000693658 -0.000787604 8 1 -0.000194420 -0.000223434 0.000161035 9 1 0.000555544 0.000097680 0.000265907 10 6 -0.000001581 -0.001094762 -0.003141024 11 6 -0.001005445 0.003053288 -0.001646686 12 1 0.000669407 -0.000138677 0.000443996 13 1 -0.000162803 0.000231655 0.000211449 14 1 0.000502172 -0.000651211 -0.000202112 15 16 0.001202712 0.002713102 0.008930277 16 8 0.001670205 0.000696956 -0.000625058 17 8 -0.000232983 -0.005194557 0.000593528 18 1 -0.000818812 0.000771361 -0.003164934 19 1 -0.001344106 -0.000148610 -0.000475615 ------------------------------------------------------------------- Cartesian Forces: Max 0.008930277 RMS 0.001728672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006286975 RMS 0.002020214 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -5.11D-04 DEPred=-1.33D-03 R= 3.85D-01 Trust test= 3.85D-01 RLast= 2.57D-01 DXMaxT set to 1.42D+00 ITU= 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.01214 0.01251 0.01541 0.01848 Eigenvalues --- 0.01960 0.02139 0.02142 0.02144 0.02145 Eigenvalues --- 0.02164 0.02581 0.04172 0.04954 0.05777 Eigenvalues --- 0.09574 0.11917 0.14981 0.15542 0.15919 Eigenvalues --- 0.15999 0.16000 0.16000 0.17191 0.21726 Eigenvalues --- 0.22003 0.22771 0.24065 0.24605 0.27341 Eigenvalues --- 0.30807 0.31526 0.33679 0.33881 0.34254 Eigenvalues --- 0.34450 0.35081 0.35103 0.35207 0.35230 Eigenvalues --- 0.37117 0.37722 0.42179 0.44625 0.46084 Eigenvalues --- 0.46243 0.49150 0.56772 0.777241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.12971602D-04 EMin= 5.61503723D-03 Quartic linear search produced a step of -0.37733. Iteration 1 RMS(Cart)= 0.03495343 RMS(Int)= 0.00072762 Iteration 2 RMS(Cart)= 0.00082172 RMS(Int)= 0.00020316 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00020316 Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56398 -0.00229 -0.00053 -0.00310 -0.00361 2.56037 R2 2.73521 -0.00145 -0.00073 0.00047 -0.00025 2.73496 R3 2.05994 -0.00007 0.00059 -0.00073 -0.00014 2.05979 R4 2.75864 -0.00040 0.00034 0.00175 0.00209 2.76073 R5 2.05803 -0.00019 -0.00005 -0.00008 -0.00014 2.05789 R6 2.74722 0.00292 -0.00340 0.01060 0.00717 2.75439 R7 2.59738 -0.00087 -0.00696 0.00366 -0.00329 2.59408 R8 2.74953 -0.00019 0.00095 0.00092 0.00185 2.75138 R9 2.60126 0.00346 -0.00516 0.00874 0.00355 2.60481 R10 2.56431 -0.00172 -0.00038 -0.00274 -0.00312 2.56119 R11 2.06041 -0.00006 0.00008 0.00005 0.00013 2.06054 R12 2.05498 -0.00012 0.00022 -0.00040 -0.00018 2.05480 R13 2.04610 -0.00052 -0.00150 0.00029 -0.00121 2.04489 R14 4.53534 -0.00538 0.00000 0.00000 0.00000 4.53534 R15 2.04947 -0.00111 -0.00346 0.00252 -0.00094 2.04854 R16 2.05166 -0.00059 0.00027 -0.00142 -0.00116 2.05050 R17 3.78758 -0.00399 0.00000 0.00000 0.00000 3.78758 R18 2.04792 0.00085 -0.00160 0.00288 0.00128 2.04920 R19 2.70285 -0.00187 -0.00099 -0.00260 -0.00359 2.69926 R20 2.77671 -0.00629 -0.00781 -0.00755 -0.01535 2.76135 A1 2.10924 0.00006 -0.00009 0.00005 -0.00002 2.10922 A2 2.12253 -0.00035 -0.00161 0.00138 -0.00024 2.12229 A3 2.05140 0.00029 0.00169 -0.00142 0.00027 2.05167 A4 2.11885 0.00060 0.00018 0.00171 0.00190 2.12075 A5 2.12271 -0.00071 -0.00138 -0.00067 -0.00206 2.12065 A6 2.04156 0.00011 0.00121 -0.00108 0.00012 2.04168 A7 2.05216 -0.00010 -0.00001 -0.00123 -0.00126 2.05089 A8 2.11082 -0.00291 -0.00094 -0.00655 -0.00749 2.10333 A9 2.11372 0.00288 0.00075 0.00648 0.00716 2.12088 A10 2.06905 -0.00210 0.00002 -0.00389 -0.00380 2.06526 A11 2.08891 0.00591 0.00651 0.00644 0.01296 2.10187 A12 2.11527 -0.00377 -0.00488 -0.00381 -0.00852 2.10674 A13 2.11916 0.00124 0.00024 0.00274 0.00295 2.12212 A14 2.04179 -0.00012 0.00194 -0.00230 -0.00035 2.04144 A15 2.12223 -0.00111 -0.00221 -0.00043 -0.00263 2.11960 A16 2.09723 0.00030 -0.00062 0.00083 0.00021 2.09745 A17 2.05697 0.00017 0.00200 -0.00184 0.00016 2.05713 A18 2.12893 -0.00046 -0.00137 0.00104 -0.00033 2.12860 A19 2.12221 0.00056 0.00225 0.01133 0.01253 2.13474 A20 2.14715 0.00086 0.00663 0.00575 0.01133 2.15848 A21 1.94215 -0.00015 0.00313 0.00646 0.00850 1.95065 A22 2.13433 -0.00235 -0.00491 0.00097 -0.00390 2.13043 A23 1.68429 0.00398 0.00229 0.00515 0.00738 1.69168 A24 2.15040 0.00202 0.00463 0.00070 0.00536 2.15576 A25 1.69143 0.00103 -0.01188 0.01655 0.00483 1.69626 A26 1.97882 0.00024 0.00168 -0.00208 -0.00039 1.97844 A27 1.51597 -0.00472 0.00277 -0.02056 -0.01775 1.49821 A28 2.22787 0.00056 -0.00505 0.01195 0.00690 2.23477 A29 2.13150 -0.00429 -0.01329 0.01871 0.00527 2.13677 D1 -0.02611 -0.00017 -0.00588 0.00500 -0.00087 -0.02697 D2 3.12810 -0.00049 -0.00593 0.00844 0.00251 3.13061 D3 3.12201 0.00008 -0.00454 0.00260 -0.00192 3.12008 D4 -0.00698 -0.00024 -0.00459 0.00604 0.00145 -0.00553 D5 -0.00238 0.00049 0.00046 0.00283 0.00331 0.00093 D6 -3.13337 0.00000 -0.00167 -0.00047 -0.00215 -3.13552 D7 3.13295 0.00025 -0.00084 0.00515 0.00432 3.13727 D8 0.00196 -0.00023 -0.00298 0.00185 -0.00113 0.00082 D9 0.02570 -0.00058 0.00693 -0.01068 -0.00378 0.02192 D10 3.04643 -0.00157 0.00514 -0.02229 -0.01715 3.02928 D11 -3.12794 -0.00028 0.00696 -0.01396 -0.00702 -3.13496 D12 -0.10721 -0.00127 0.00517 -0.02558 -0.02039 -0.12760 D13 0.00161 0.00097 -0.00277 0.00869 0.00592 0.00753 D14 2.99392 0.00099 0.01107 -0.00097 0.01000 3.00392 D15 -3.01891 0.00239 -0.00085 0.02127 0.02052 -2.99840 D16 -0.02659 0.00241 0.01299 0.01162 0.02459 -0.00200 D17 0.04040 -0.00026 0.00665 -0.06373 -0.05720 -0.01680 D18 2.74934 0.00334 0.04746 0.00553 0.05315 2.80249 D19 3.05685 -0.00151 0.00473 -0.07633 -0.07175 2.98510 D20 -0.51740 0.00209 0.04555 -0.00707 0.03860 -0.47880 D21 -0.02953 -0.00069 -0.00241 -0.00133 -0.00374 -0.03327 D22 3.10971 0.00026 0.00415 0.00234 0.00649 3.11621 D23 -3.01950 -0.00157 -0.01723 0.00756 -0.00974 -3.02924 D24 0.11974 -0.00063 -0.01068 0.01124 0.00049 0.12024 D25 -2.90509 0.00053 0.00431 -0.00651 -0.00213 -2.90722 D26 -1.11729 0.00386 -0.00968 0.01724 0.00764 -1.10965 D27 0.46220 0.00103 -0.00422 -0.00400 -0.00822 0.45398 D28 0.08318 0.00073 0.01887 -0.01640 0.00251 0.08569 D29 1.87098 0.00405 0.00488 0.00734 0.01228 1.88327 D30 -2.83271 0.00123 0.01034 -0.01389 -0.00358 -2.83629 D31 0.03043 -0.00002 0.00370 -0.00454 -0.00085 0.02958 D32 -3.12221 0.00050 0.00594 -0.00111 0.00484 -3.11737 D33 -3.10870 -0.00101 -0.00313 -0.00838 -0.01155 -3.12025 D34 0.02184 -0.00050 -0.00089 -0.00495 -0.00586 0.01599 D35 0.99572 0.00293 0.01744 -0.00819 0.00922 1.00495 D36 -3.12783 0.00161 0.01038 -0.00243 0.00796 -3.11988 D37 -1.15244 0.00133 0.01245 -0.00688 0.00558 -1.14685 D38 1.79930 0.00072 -0.04507 0.03009 -0.01498 1.78432 Item Value Threshold Converged? Maximum Force 0.006296 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.139158 0.001800 NO RMS Displacement 0.034923 0.001200 NO Predicted change in Energy=-5.816388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144977 -0.754979 -0.007809 2 6 0 -0.034458 -1.308289 0.364351 3 6 0 -1.143797 -0.489027 0.846483 4 6 0 -0.946551 0.954551 0.887185 5 6 0 0.331040 1.490249 0.439265 6 6 0 1.336220 0.679148 0.028614 7 1 0 -2.567753 -2.104215 0.929335 8 1 0 1.980277 -1.366505 -0.348984 9 1 0 -0.193362 -2.385123 0.331520 10 6 0 -2.370809 -1.052882 1.093260 11 6 0 -2.000198 1.795258 1.175353 12 1 0 0.445835 2.574447 0.456149 13 1 0 2.300266 1.071459 -0.286091 14 1 0 -1.945645 2.865804 1.006984 15 16 0 -3.547850 -0.018277 -0.724477 16 8 0 -4.835120 -0.598648 -0.509100 17 8 0 -3.114075 1.345474 -0.429078 18 1 0 -3.127419 -0.595212 1.720334 19 1 0 -2.862832 1.495436 1.760052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354888 0.000000 3 C 2.457444 1.460916 0.000000 4 C 2.845697 2.495138 1.457560 0.000000 5 C 2.429694 2.823299 2.501700 1.455968 0.000000 6 C 1.447281 2.437496 2.860774 2.454390 1.355324 7 H 4.059931 2.714827 2.154843 3.462098 4.643635 8 H 1.089996 2.138081 3.458171 3.934684 3.391513 9 H 2.136274 1.088990 2.182589 3.468354 3.912175 10 C 3.696193 2.460707 1.372731 2.469973 3.767653 11 C 4.218496 3.762163 2.461613 1.378406 2.463641 12 H 3.433531 3.913407 3.473350 2.179126 1.090389 13 H 2.178993 3.396648 3.947076 3.454282 2.139948 14 H 4.867424 4.635587 3.453058 2.159961 2.719882 15 S 4.804057 3.897898 2.910153 3.211014 4.321543 16 O 6.003107 4.930808 3.933889 4.413956 5.652619 17 O 4.767483 4.141984 2.979000 2.565839 3.555812 18 H 4.611439 3.451605 2.170172 2.802158 4.236889 19 H 4.924655 4.220019 2.779889 2.174072 3.456201 6 7 8 9 10 6 C 0.000000 7 H 4.878464 0.000000 8 H 2.177633 4.781515 0.000000 9 H 3.438187 2.464553 2.495070 0.000000 10 C 4.227938 1.082109 4.594603 2.663905 0.000000 11 C 3.700324 3.948232 5.307027 4.631663 2.873324 12 H 2.137225 5.585293 4.305096 5.002144 4.636476 13 H 1.087351 5.937995 2.459679 4.306691 5.313603 14 H 4.063165 5.009405 5.929920 5.576646 3.942627 15 S 4.990760 2.836693 5.702535 4.239066 2.400000 16 O 6.325135 3.078438 6.860384 5.044209 2.974342 17 O 4.523118 3.747547 5.771799 4.798586 2.936335 18 H 4.940646 1.793320 5.564668 3.706923 1.084040 19 H 4.614785 3.706029 6.007865 4.921942 2.679668 11 12 13 14 15 11 C 0.000000 12 H 2.665983 0.000000 13 H 4.599315 2.499762 0.000000 14 H 1.085077 2.471333 4.787430 0.000000 15 S 3.048523 4.905672 5.964912 3.725982 0.000000 16 O 4.074917 6.236082 7.331625 4.759202 1.428384 17 O 2.004302 3.868716 5.423156 2.395602 1.461245 18 H 2.698514 4.940956 6.021902 3.726136 2.546904 19 H 1.084391 3.716410 5.569923 1.812802 2.988890 16 17 18 19 16 O 0.000000 17 O 2.597693 0.000000 18 H 2.808315 2.895930 0.000000 19 H 3.663899 2.208597 2.107699 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 2.735505 -1.099348 -0.468512 2 6 0 1.594739 -1.549770 0.107244 3 6 0 0.599773 -0.629504 0.652615 4 6 0 0.865064 0.798483 0.530328 5 6 0 2.091778 1.219158 -0.131524 6 6 0 2.993846 0.319208 -0.593333 7 1 0 -0.870109 -2.147360 1.075591 8 1 0 3.487923 -1.785043 -0.858103 9 1 0 1.384862 -2.614518 0.197586 10 6 0 -0.605745 -1.098671 1.111961 11 6 0 -0.100445 1.719924 0.874916 12 1 0 2.256148 2.292352 -0.232450 13 1 0 3.922164 0.626829 -1.068653 14 1 0 -0.021712 2.766765 0.600479 15 16 0 -1.973606 -0.161640 -0.623242 16 8 0 -3.243798 -0.646541 -0.185332 17 8 0 -1.442888 1.195750 -0.518036 18 1 0 -1.247950 -0.545461 1.787738 19 1 0 -0.887236 1.522127 1.594458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0059772 0.6940711 0.5958899 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 337.5801202202 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007046 -0.000628 -0.002295 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340061607756E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9999 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 0.000019320 0.000426986 -0.000013361 2 6 -0.000284083 0.000343038 0.000278116 3 6 -0.000764416 0.000582671 -0.000340466 4 6 -0.001606615 -0.000038004 0.000779358 5 6 -0.000774498 -0.000168917 0.000125214 6 6 -0.000003332 -0.000382670 -0.000019470 7 1 0.001275740 -0.000028233 0.001792740 8 1 -0.000078136 -0.000192117 0.000038341 9 1 0.000259016 -0.000023893 0.000272256 10 6 -0.003428411 0.002105046 -0.006404147 11 6 0.001469123 -0.000598156 -0.000983997 12 1 0.000375158 0.000001569 0.000163869 13 1 -0.000054411 0.000218659 0.000000425 14 1 0.000349940 -0.000474971 -0.000179431 15 16 0.001236713 0.000250256 0.004032217 16 8 0.000661363 -0.000062519 -0.000336306 17 8 0.000456739 -0.001428480 0.000523601 18 1 0.001177643 -0.000297141 0.000597319 19 1 -0.000286857 -0.000233127 -0.000326278 ------------------------------------------------------------------- Cartesian Forces: Max 0.006404147 RMS 0.001289585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003514430 RMS 0.000744050 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.69D-04 DEPred=-5.82D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.3952D+00 3.9552D-01 Trust test= 8.06D-01 RLast= 1.32D-01 DXMaxT set to 1.42D+00 ITU= 1 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00603 0.01207 0.01441 0.01649 0.01792 Eigenvalues --- 0.02138 0.02142 0.02144 0.02145 0.02156 Eigenvalues --- 0.02519 0.02608 0.04148 0.05196 0.05838 Eigenvalues --- 0.09130 0.11932 0.14628 0.15581 0.15900 Eigenvalues --- 0.15999 0.16000 0.16015 0.16360 0.21947 Eigenvalues --- 0.22036 0.22813 0.24137 0.24614 0.26953 Eigenvalues --- 0.30849 0.32884 0.33793 0.33968 0.34239 Eigenvalues --- 0.34536 0.35043 0.35103 0.35201 0.35230 Eigenvalues --- 0.35896 0.37613 0.42168 0.44259 0.46150 Eigenvalues --- 0.46299 0.49001 0.57647 0.775851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.39172159D-04 EMin= 6.03109924D-03 Quartic linear search produced a step of -0.16146. Iteration 1 RMS(Cart)= 0.01620958 RMS(Int)= 0.00034867 Iteration 2 RMS(Cart)= 0.00037021 RMS(Int)= 0.00011540 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011540 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56037 -0.00023 0.00058 -0.00359 -0.00301 2.55736 R2 2.73496 -0.00055 0.00004 0.00036 0.00041 2.73537 R3 2.05979 0.00004 0.00002 -0.00040 -0.00038 2.05941 R4 2.76073 -0.00030 -0.00034 0.00240 0.00205 2.76278 R5 2.05789 -0.00002 0.00002 -0.00014 -0.00011 2.05778 R6 2.75439 -0.00080 -0.00116 0.00291 0.00175 2.75614 R7 2.59408 -0.00102 0.00053 -0.00065 -0.00012 2.59397 R8 2.75138 -0.00036 -0.00030 0.00183 0.00153 2.75291 R9 2.60481 -0.00227 -0.00057 0.00082 0.00025 2.60506 R10 2.56119 -0.00022 0.00050 -0.00309 -0.00258 2.55862 R11 2.06054 0.00004 -0.00002 0.00013 0.00011 2.06064 R12 2.05480 0.00003 0.00003 -0.00026 -0.00023 2.05457 R13 2.04489 -0.00048 0.00019 -0.00073 -0.00053 2.04436 R14 4.53534 -0.00351 0.00000 0.00000 0.00000 4.53534 R15 2.04854 -0.00060 0.00015 0.00036 0.00051 2.04905 R16 2.05050 -0.00042 0.00019 -0.00174 -0.00155 2.04895 R17 3.78758 -0.00166 0.00000 0.00000 0.00000 3.78758 R18 2.04920 0.00012 -0.00021 0.00207 0.00187 2.05107 R19 2.69926 -0.00062 0.00058 -0.00320 -0.00262 2.69663 R20 2.76135 -0.00185 0.00248 -0.01191 -0.00943 2.75192 A1 2.10922 -0.00017 0.00000 -0.00041 -0.00043 2.10880 A2 2.12229 -0.00013 0.00004 0.00029 0.00033 2.12262 A3 2.05167 0.00030 -0.00004 0.00015 0.00011 2.05177 A4 2.12075 0.00027 -0.00031 0.00170 0.00137 2.12212 A5 2.12065 -0.00029 0.00033 -0.00157 -0.00123 2.11943 A6 2.04168 0.00002 -0.00002 -0.00019 -0.00020 2.04148 A7 2.05089 -0.00010 0.00020 -0.00065 -0.00048 2.05041 A8 2.10333 -0.00082 0.00121 -0.00177 -0.00056 2.10277 A9 2.12088 0.00098 -0.00116 0.00350 0.00235 2.12322 A10 2.06526 -0.00008 0.00061 -0.00299 -0.00240 2.06286 A11 2.10187 0.00115 -0.00209 0.00552 0.00344 2.10530 A12 2.10674 -0.00105 0.00138 -0.00190 -0.00052 2.10622 A13 2.12212 0.00028 -0.00048 0.00261 0.00212 2.12424 A14 2.04144 0.00016 0.00006 -0.00051 -0.00045 2.04098 A15 2.11960 -0.00044 0.00042 -0.00216 -0.00174 2.11786 A16 2.09745 -0.00018 -0.00003 0.00004 -0.00001 2.09744 A17 2.05713 0.00032 -0.00003 -0.00009 -0.00012 2.05701 A18 2.12860 -0.00014 0.00005 0.00010 0.00014 2.12874 A19 2.13474 -0.00074 -0.00202 -0.00389 -0.00651 2.12822 A20 2.15848 -0.00061 -0.00183 -0.00714 -0.00956 2.14892 A21 1.95065 0.00062 -0.00137 -0.00464 -0.00665 1.94400 A22 2.13043 -0.00056 0.00063 -0.00197 -0.00137 2.12906 A23 1.69168 0.00019 -0.00119 0.00628 0.00509 1.69677 A24 2.15576 0.00031 -0.00086 0.00258 0.00172 2.15748 A25 1.69626 0.00039 -0.00078 0.01133 0.01054 1.70680 A26 1.97844 0.00029 0.00006 -0.00058 -0.00049 1.97795 A27 1.49821 -0.00075 0.00287 -0.01824 -0.01537 1.48284 A28 2.23477 0.00107 -0.00111 0.01330 0.01219 2.24695 A29 2.13677 -0.00109 -0.00085 0.01500 0.01416 2.15093 D1 -0.02697 0.00015 0.00014 0.00835 0.00849 -0.01849 D2 3.13061 0.00018 -0.00040 0.01290 0.01248 -3.14009 D3 3.12008 0.00006 0.00031 0.00290 0.00321 3.12329 D4 -0.00553 0.00010 -0.00023 0.00745 0.00721 0.00168 D5 0.00093 0.00012 -0.00053 0.00506 0.00453 0.00546 D6 -3.13552 -0.00006 0.00035 -0.00330 -0.00295 -3.13847 D7 3.13727 0.00019 -0.00070 0.01030 0.00960 -3.13631 D8 0.00082 0.00002 0.00018 0.00194 0.00212 0.00294 D9 0.02192 -0.00038 0.00061 -0.01793 -0.01733 0.00459 D10 3.02928 0.00011 0.00277 -0.00870 -0.00596 3.02333 D11 -3.13496 -0.00042 0.00113 -0.02230 -0.02117 3.12706 D12 -0.12760 0.00008 0.00329 -0.01307 -0.00979 -0.13740 D13 0.00753 0.00037 -0.00096 0.01447 0.01351 0.02104 D14 3.00392 0.00038 -0.00161 0.01914 0.01752 3.02144 D15 -2.99840 0.00001 -0.00331 0.00557 0.00223 -2.99616 D16 -0.00200 0.00002 -0.00397 0.01024 0.00624 0.00424 D17 -0.01680 0.00163 0.00923 0.04545 0.05459 0.03779 D18 2.80249 -0.00119 -0.00858 -0.01796 -0.02645 2.77604 D19 2.98510 0.00206 0.01158 0.05472 0.06621 3.05131 D20 -0.47880 -0.00077 -0.00623 -0.00870 -0.01483 -0.49363 D21 -0.03327 -0.00013 0.00060 -0.00194 -0.00135 -0.03462 D22 3.11621 0.00009 -0.00105 0.00675 0.00570 3.12191 D23 -3.02924 -0.00033 0.00157 -0.00726 -0.00570 -3.03494 D24 0.12024 -0.00011 -0.00008 0.00143 0.00134 0.12158 D25 -2.90722 0.00018 0.00034 -0.00277 -0.00243 -2.90966 D26 -1.10965 0.00063 -0.00123 0.01462 0.01338 -1.09627 D27 0.45398 -0.00011 0.00133 -0.00291 -0.00159 0.45239 D28 0.08569 0.00028 -0.00041 0.00194 0.00153 0.08722 D29 1.88327 0.00073 -0.00198 0.01933 0.01734 1.90061 D30 -2.83629 -0.00001 0.00058 0.00180 0.00238 -2.83391 D31 0.02958 -0.00012 0.00014 -0.00809 -0.00795 0.02163 D32 -3.11737 0.00006 -0.00078 0.00062 -0.00016 -3.11753 D33 -3.12025 -0.00035 0.00186 -0.01716 -0.01530 -3.13555 D34 0.01599 -0.00016 0.00095 -0.00845 -0.00751 0.00848 D35 1.00495 0.00047 -0.00149 -0.00162 -0.00313 1.00181 D36 -3.11988 0.00003 -0.00128 0.00041 -0.00082 -3.12070 D37 -1.14685 0.00024 -0.00090 -0.00239 -0.00332 -1.15017 D38 1.78432 0.00022 0.00242 -0.01714 -0.01473 1.76960 Item Value Threshold Converged? Maximum Force 0.002226 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.061690 0.001800 NO RMS Displacement 0.016110 0.001200 NO Predicted change in Energy=-1.862808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150321 -0.755849 -0.004692 2 6 0 -0.028791 -1.308795 0.363218 3 6 0 -1.146629 -0.489588 0.828825 4 6 0 -0.948058 0.954479 0.878012 5 6 0 0.333820 1.488333 0.437568 6 6 0 1.339303 0.678863 0.028943 7 1 0 -2.546349 -2.118109 0.948844 8 1 0 1.989446 -1.367297 -0.335835 9 1 0 -0.181343 -2.386797 0.343054 10 6 0 -2.374503 -1.056269 1.064234 11 6 0 -1.998336 1.798208 1.170244 12 1 0 0.453466 2.571845 0.465076 13 1 0 2.305048 1.071456 -0.279722 14 1 0 -1.937133 2.868656 1.008976 15 16 0 -3.580495 -0.003615 -0.723921 16 8 0 -4.859083 -0.593900 -0.493489 17 8 0 -3.132697 1.348278 -0.419729 18 1 0 -3.124727 -0.601310 1.701344 19 1 0 -2.864514 1.500082 1.752397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353297 0.000000 3 C 2.457971 1.462002 0.000000 4 C 2.847382 2.496491 1.458484 0.000000 5 C 2.428708 2.821513 2.501395 1.456778 0.000000 6 C 1.447496 2.436022 2.860934 2.455382 1.353961 7 H 4.053437 2.708513 2.150745 3.464151 4.643619 8 H 1.089795 2.136675 3.458579 3.936114 3.390261 9 H 2.134068 1.088929 2.183381 3.469604 3.910365 10 C 3.695570 2.461210 1.372669 2.472353 3.768650 11 C 4.221104 3.766146 2.464950 1.378536 2.464099 12 H 3.432177 3.911817 3.473469 2.179601 1.090445 13 H 2.179009 3.394963 3.947126 3.454957 2.138699 14 H 4.867950 4.637873 3.454729 2.158587 2.718276 15 S 4.843941 3.936999 2.927609 3.227051 4.347048 16 O 6.031425 4.957493 3.942298 4.424320 5.671755 17 O 4.789974 4.160201 2.980119 2.571354 3.573698 18 H 4.605483 3.446148 2.164866 2.799329 4.233826 19 H 4.929045 4.226219 2.786198 2.176014 3.458071 6 7 8 9 10 6 C 0.000000 7 H 4.875198 0.000000 8 H 2.177732 4.773631 0.000000 9 H 3.436466 2.456101 2.492507 0.000000 10 C 4.227867 1.081827 4.593580 2.664649 0.000000 11 C 3.700720 3.960665 5.309528 4.636806 2.881107 12 H 2.135017 5.588254 4.303200 5.000600 4.638923 13 H 1.087229 5.934539 2.459729 4.304590 5.313344 14 H 4.060873 5.024200 5.930416 5.580863 3.949605 15 S 5.023643 2.887678 5.747563 4.286284 2.400000 16 O 6.349240 3.122863 6.893863 5.078931 2.968742 17 O 4.544030 3.772616 5.798080 4.821112 2.925552 18 H 4.935923 1.789261 5.558021 3.700868 1.084312 19 H 4.617009 3.719977 6.011946 4.928841 2.692324 11 12 13 14 15 11 C 0.000000 12 H 2.665916 0.000000 13 H 4.598878 2.496848 0.000000 14 H 1.084257 2.469593 4.784012 0.000000 15 S 3.055758 4.931486 5.999393 3.735440 0.000000 16 O 4.083388 6.258112 7.358253 4.773310 1.426998 17 O 2.004302 3.891088 5.446587 2.404604 1.456252 18 H 2.703426 4.939710 6.017078 3.732347 2.539070 19 H 1.085379 3.716835 5.571140 1.812652 2.984273 16 17 18 19 16 O 0.000000 17 O 2.599597 0.000000 18 H 2.797380 2.880957 0.000000 19 H 3.661566 2.193877 2.118057 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 2.753663 -1.092953 -0.465648 2 6 0 1.613687 -1.548613 0.103774 3 6 0 0.604437 -0.634030 0.635189 4 6 0 0.867442 0.796276 0.524588 5 6 0 2.098484 1.221241 -0.128208 6 6 0 3.004674 0.327225 -0.589473 7 1 0 -0.832135 -2.169240 1.088062 8 1 0 3.513918 -1.774440 -0.846752 9 1 0 1.415331 -2.614693 0.203247 10 6 0 -0.602396 -1.112108 1.081525 11 6 0 -0.097501 1.716792 0.873722 12 1 0 2.265496 2.295189 -0.216603 13 1 0 3.934873 0.639816 -1.057537 14 1 0 -0.014556 2.764684 0.607912 15 16 0 -1.995794 -0.153711 -0.621390 16 8 0 -3.254479 -0.652993 -0.171110 17 8 0 -1.455223 1.193444 -0.504656 18 1 0 -1.239514 -0.564834 1.767312 19 1 0 -0.888036 1.516308 1.589898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0182084 0.6882406 0.5902409 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 337.3158428175 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002262 -0.000757 -0.000857 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.349063316577E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9999 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 0.001291714 0.001059606 -0.000361587 2 6 -0.002050997 -0.000094296 0.000724987 3 6 -0.000086457 0.001311803 -0.000650763 4 6 -0.001988425 -0.000538158 -0.000192581 5 6 -0.001941733 0.000879344 0.000881887 6 6 0.000982024 -0.001151917 -0.000166850 7 1 -0.000121550 0.000476855 -0.000926709 8 1 0.000063090 -0.000226313 -0.000047158 9 1 -0.000046652 -0.000094696 -0.000022223 10 6 -0.001378965 0.001905046 -0.001398768 11 6 0.001535737 -0.001819315 -0.000366708 12 1 0.000119435 0.000114618 -0.000136517 13 1 0.000029185 0.000231001 -0.000143077 14 1 0.000212060 -0.000143656 -0.000374604 15 16 0.002097768 -0.003501175 0.003697543 16 8 -0.000167775 0.000020094 -0.000350969 17 8 0.000931684 0.001799407 0.000465350 18 1 0.000207488 -0.000029110 -0.000324756 19 1 0.000312370 -0.000199136 -0.000306496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697543 RMS 0.001121622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004540284 RMS 0.000766241 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.00D-05 DEPred=-1.86D-04 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.11D-01 DXMaxT set to 1.42D+00 ITU= 0 1 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00594 0.01235 0.01451 0.01530 0.01874 Eigenvalues --- 0.02138 0.02142 0.02144 0.02145 0.02159 Eigenvalues --- 0.02501 0.03857 0.04217 0.05182 0.05871 Eigenvalues --- 0.08896 0.11967 0.14149 0.15511 0.15808 Eigenvalues --- 0.16000 0.16004 0.16017 0.16109 0.21958 Eigenvalues --- 0.22046 0.22828 0.24185 0.24680 0.26695 Eigenvalues --- 0.31266 0.32622 0.33738 0.33902 0.34225 Eigenvalues --- 0.34493 0.35058 0.35104 0.35203 0.35230 Eigenvalues --- 0.37064 0.38424 0.42178 0.44567 0.46226 Eigenvalues --- 0.48380 0.48814 0.63048 0.775181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.13769745D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65757 0.34243 Iteration 1 RMS(Cart)= 0.00590726 RMS(Int)= 0.00006622 Iteration 2 RMS(Cart)= 0.00006304 RMS(Int)= 0.00004012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004012 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55736 0.00156 0.00103 0.00152 0.00255 2.55991 R2 2.73537 -0.00026 -0.00014 -0.00054 -0.00069 2.73469 R3 2.05941 0.00019 0.00013 0.00029 0.00042 2.05984 R4 2.76278 -0.00084 -0.00070 -0.00090 -0.00160 2.76118 R5 2.05778 0.00010 0.00004 0.00012 0.00016 2.05793 R6 2.75614 -0.00207 -0.00060 -0.00250 -0.00310 2.75304 R7 2.59397 -0.00091 0.00004 -0.00047 -0.00043 2.59353 R8 2.75291 -0.00075 -0.00052 -0.00080 -0.00133 2.75158 R9 2.60506 -0.00328 -0.00008 -0.00597 -0.00605 2.59901 R10 2.55862 0.00120 0.00088 0.00117 0.00205 2.56066 R11 2.06064 0.00012 -0.00004 0.00024 0.00020 2.06085 R12 2.05457 0.00015 0.00008 0.00023 0.00031 2.05488 R13 2.04436 -0.00035 0.00018 -0.00075 -0.00057 2.04379 R14 4.53534 -0.00454 0.00000 0.00000 0.00000 4.53534 R15 2.04905 -0.00035 -0.00018 -0.00096 -0.00113 2.04792 R16 2.04895 -0.00007 0.00053 -0.00041 0.00012 2.04907 R17 3.78758 -0.00074 0.00000 0.00000 0.00000 3.78758 R18 2.05107 -0.00036 -0.00064 -0.00029 -0.00093 2.05014 R19 2.69663 0.00009 0.00090 -0.00037 0.00053 2.69717 R20 2.75192 0.00150 0.00323 0.00041 0.00364 2.75556 A1 2.10880 -0.00030 0.00015 -0.00042 -0.00027 2.10852 A2 2.12262 0.00000 -0.00011 -0.00077 -0.00088 2.12173 A3 2.05177 0.00030 -0.00004 0.00119 0.00116 2.05293 A4 2.12212 -0.00006 -0.00047 0.00035 -0.00011 2.12201 A5 2.11943 0.00005 0.00042 -0.00060 -0.00019 2.11924 A6 2.04148 0.00001 0.00007 0.00021 0.00028 2.04176 A7 2.05041 0.00020 0.00017 -0.00013 0.00004 2.05045 A8 2.10277 0.00008 0.00019 -0.00027 -0.00008 2.10269 A9 2.12322 -0.00027 -0.00080 0.00135 0.00054 2.12377 A10 2.06286 0.00079 0.00082 0.00083 0.00166 2.06452 A11 2.10530 -0.00013 -0.00118 0.00173 0.00056 2.10586 A12 2.10622 -0.00067 0.00018 -0.00248 -0.00231 2.10391 A13 2.12424 -0.00022 -0.00073 0.00005 -0.00067 2.12357 A14 2.04098 0.00026 0.00016 0.00125 0.00141 2.04239 A15 2.11786 -0.00004 0.00060 -0.00131 -0.00071 2.11715 A16 2.09744 -0.00040 0.00000 -0.00065 -0.00064 2.09679 A17 2.05701 0.00039 0.00004 0.00145 0.00149 2.05849 A18 2.12874 0.00002 -0.00005 -0.00079 -0.00084 2.12790 A19 2.12822 0.00003 0.00223 -0.00100 0.00143 2.12966 A20 2.14892 0.00008 0.00327 -0.00068 0.00280 2.15172 A21 1.94400 0.00019 0.00228 0.00113 0.00363 1.94763 A22 2.12906 -0.00022 0.00047 -0.00199 -0.00152 2.12754 A23 1.69677 -0.00077 -0.00174 -0.00112 -0.00286 1.69391 A24 2.15748 -0.00001 -0.00059 0.00061 0.00002 2.15750 A25 1.70680 0.00001 -0.00361 -0.00050 -0.00412 1.70267 A26 1.97795 0.00031 0.00017 0.00227 0.00243 1.98038 A27 1.48284 0.00047 0.00526 -0.00238 0.00288 1.48572 A28 2.24695 0.00018 -0.00417 0.00247 -0.00171 2.24525 A29 2.15093 -0.00027 -0.00485 -0.00174 -0.00658 2.14435 D1 -0.01849 -0.00001 -0.00291 0.00207 -0.00083 -0.01932 D2 -3.14009 0.00006 -0.00427 0.00449 0.00022 -3.13987 D3 3.12329 -0.00002 -0.00110 0.00044 -0.00066 3.12263 D4 0.00168 0.00005 -0.00247 0.00286 0.00039 0.00207 D5 0.00546 -0.00007 -0.00155 0.00034 -0.00121 0.00425 D6 -3.13847 0.00006 0.00101 0.00074 0.00175 -3.13672 D7 -3.13631 -0.00006 -0.00329 0.00192 -0.00137 -3.13769 D8 0.00294 0.00008 -0.00073 0.00231 0.00159 0.00453 D9 0.00459 0.00012 0.00593 -0.00329 0.00264 0.00724 D10 3.02333 0.00018 0.00204 0.00534 0.00738 3.03071 D11 3.12706 0.00006 0.00725 -0.00562 0.00163 3.12869 D12 -0.13740 0.00011 0.00335 0.00301 0.00637 -0.13103 D13 0.02104 -0.00014 -0.00463 0.00218 -0.00244 0.01860 D14 3.02144 -0.00030 -0.00600 0.00264 -0.00336 3.01808 D15 -2.99616 -0.00023 -0.00076 -0.00643 -0.00720 -3.00336 D16 0.00424 -0.00039 -0.00214 -0.00597 -0.00811 -0.00387 D17 0.03779 -0.00087 -0.01869 -0.00802 -0.02668 0.01111 D18 2.77604 0.00007 0.00906 -0.00950 -0.00047 2.77557 D19 3.05131 -0.00078 -0.02267 0.00087 -0.02177 3.02954 D20 -0.49363 0.00016 0.00508 -0.00061 0.00444 -0.48920 D21 -0.03462 0.00007 0.00046 0.00008 0.00055 -0.03407 D22 3.12191 -0.00006 -0.00195 0.00061 -0.00134 3.12056 D23 -3.03494 0.00019 0.00195 -0.00073 0.00122 -3.03372 D24 0.12158 0.00006 -0.00046 -0.00021 -0.00067 0.12091 D25 -2.90966 0.00024 0.00083 0.00341 0.00424 -2.90541 D26 -1.09627 -0.00033 -0.00458 0.00148 -0.00310 -1.09937 D27 0.45239 -0.00028 0.00054 -0.00206 -0.00152 0.45087 D28 0.08722 0.00019 -0.00052 0.00416 0.00363 0.09086 D29 1.90061 -0.00038 -0.00594 0.00223 -0.00371 1.89690 D30 -2.83391 -0.00033 -0.00081 -0.00131 -0.00213 -2.83604 D31 0.02163 0.00002 0.00272 -0.00144 0.00128 0.02292 D32 -3.11753 -0.00012 0.00005 -0.00185 -0.00180 -3.11932 D33 -3.13555 0.00016 0.00524 -0.00196 0.00328 -3.13227 D34 0.00848 0.00001 0.00257 -0.00238 0.00020 0.00867 D35 1.00181 0.00025 0.00107 0.00545 0.00652 1.00834 D36 -3.12070 -0.00017 0.00028 0.00298 0.00326 -3.11745 D37 -1.15017 0.00020 0.00114 0.00503 0.00617 -1.14400 D38 1.76960 0.00079 0.00504 0.00685 0.01190 1.78149 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.024517 0.001800 NO RMS Displacement 0.005919 0.001200 NO Predicted change in Energy=-6.085515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148534 -0.754348 -0.006097 2 6 0 -0.031658 -1.307760 0.362615 3 6 0 -1.147534 -0.489064 0.831154 4 6 0 -0.949131 0.953388 0.879797 5 6 0 0.331189 1.489068 0.439363 6 6 0 1.337850 0.679909 0.029434 7 1 0 -2.551550 -2.115053 0.941741 8 1 0 1.986609 -1.366667 -0.339015 9 1 0 -0.184522 -2.385778 0.341256 10 6 0 -2.372979 -1.056763 1.075271 11 6 0 -1.996597 1.795939 1.170433 12 1 0 0.450183 2.572797 0.465411 13 1 0 2.302455 1.074395 -0.280956 14 1 0 -1.934524 2.865680 1.004434 15 16 0 -3.572576 -0.008973 -0.720030 16 8 0 -4.858025 -0.589634 -0.501903 17 8 0 -3.123786 1.346651 -0.424815 18 1 0 -3.121725 -0.603519 1.714318 19 1 0 -2.863469 1.498402 1.750934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354647 0.000000 3 C 2.458311 1.461154 0.000000 4 C 2.846290 2.494399 1.456845 0.000000 5 C 2.428869 2.821312 2.500626 1.456075 0.000000 6 C 1.447133 2.436676 2.861186 2.455237 1.355045 7 H 4.054693 2.708683 2.151122 3.462212 4.642441 8 H 1.090018 2.137558 3.458661 3.935318 3.391388 9 H 2.135242 1.089011 2.182869 3.467662 3.910245 10 C 3.696196 2.460216 1.372439 2.471085 3.768045 11 C 4.216638 3.761184 2.461150 1.375336 2.459110 12 H 3.432186 3.911708 3.472961 2.179973 1.090553 13 H 2.179766 3.396606 3.947610 3.454679 2.139323 14 H 4.861174 4.631461 3.450172 2.154854 2.710686 15 S 4.832614 3.923910 2.918473 3.219946 4.339090 16 O 6.029237 4.955493 3.943969 4.423738 5.668768 17 O 4.779355 4.150566 2.975379 2.566280 3.564258 18 H 4.606267 3.445515 2.165758 2.800098 4.234035 19 H 4.925262 4.221508 2.782167 2.172697 3.453425 6 7 8 9 10 6 C 0.000000 7 H 4.875607 0.000000 8 H 2.178329 4.774442 0.000000 9 H 3.437046 2.456969 2.493023 0.000000 10 C 4.228482 1.081525 4.593719 2.663533 0.000000 11 C 3.696747 3.956783 5.305322 4.632269 2.878998 12 H 2.135662 5.586879 4.304309 5.000573 4.638521 13 H 1.087394 5.935396 2.462095 4.306391 5.314214 14 H 4.054214 5.019198 5.923926 5.574955 3.947507 15 S 5.014832 2.870461 5.735246 4.272522 2.400000 16 O 6.346882 3.119429 6.890524 5.077271 2.980124 17 O 4.533991 3.765412 5.786674 4.812189 2.930933 18 H 4.936986 1.790729 5.558206 3.699853 1.083712 19 H 4.613521 3.716066 6.008308 4.924511 2.688116 11 12 13 14 15 11 C 0.000000 12 H 2.662198 0.000000 13 H 4.594454 2.496634 0.000000 14 H 1.084321 2.462347 4.776288 0.000000 15 S 3.052092 4.924774 5.990198 3.731035 0.000000 16 O 4.083556 6.254097 7.354610 4.770231 1.427278 17 O 2.004302 3.881905 5.434971 2.400946 1.458178 18 H 2.705388 4.940373 6.018160 3.734799 2.546134 19 H 1.084885 3.713110 5.567327 1.813739 2.980046 16 17 18 19 16 O 0.000000 17 O 2.600525 0.000000 18 H 2.815415 2.894660 0.000000 19 H 3.662434 2.196514 2.118044 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 2.748592 -1.093876 -0.468456 2 6 0 1.607265 -1.548733 0.102111 3 6 0 0.601576 -0.633516 0.636843 4 6 0 0.865936 0.794874 0.526329 5 6 0 2.095826 1.220525 -0.126624 6 6 0 3.001820 0.325740 -0.589959 7 1 0 -0.842111 -2.165240 1.080596 8 1 0 3.506609 -1.777083 -0.851570 9 1 0 1.407202 -2.614715 0.200108 10 6 0 -0.602143 -1.110732 1.091723 11 6 0 -0.095298 1.714944 0.874250 12 1 0 2.263250 2.294433 -0.216045 13 1 0 3.930968 0.639200 -1.059907 14 1 0 -0.011003 2.761680 0.604084 15 16 0 -1.989756 -0.155848 -0.617875 16 8 0 -3.256959 -0.644903 -0.179532 17 8 0 -1.447637 1.193516 -0.510135 18 1 0 -1.236755 -0.564579 1.779776 19 1 0 -0.886746 1.515615 1.588991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0177679 0.6897346 0.5918293 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 337.4258396536 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000153 0.000479 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355100150409E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9999 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 0.000183735 0.000367577 0.000015613 2 6 -0.000472757 0.000107462 0.000049086 3 6 0.000161011 0.000067845 0.000185521 4 6 0.000538325 -0.001332706 -0.000411993 5 6 -0.000215706 0.000213878 0.000124055 6 6 0.000161897 -0.000416801 -0.000048647 7 1 0.000225745 0.000132635 0.000003361 8 1 -0.000044648 -0.000097605 0.000015574 9 1 0.000040216 -0.000021933 -0.000048652 10 6 -0.002331114 0.001954908 -0.003249748 11 6 -0.001126535 0.000457988 -0.000043479 12 1 0.000119555 0.000020005 -0.000042789 13 1 -0.000042486 0.000102271 -0.000033164 14 1 0.000018442 0.000102003 -0.000071307 15 16 0.001941944 -0.001910597 0.003481903 16 8 0.000249248 0.000005297 -0.000108158 17 8 0.000377522 0.000248892 0.000375929 18 1 0.000241361 0.000018829 -0.000096711 19 1 -0.000025756 -0.000019947 -0.000096395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481903 RMS 0.000883455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004217533 RMS 0.000495042 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.04D-05 DEPred=-6.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 2.3952D+00 1.3335D-01 Trust test= 9.92D-01 RLast= 4.45D-02 DXMaxT set to 1.42D+00 ITU= 1 0 1 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00606 0.01249 0.01463 0.01694 0.01894 Eigenvalues --- 0.02130 0.02141 0.02144 0.02145 0.02161 Eigenvalues --- 0.02486 0.03754 0.04166 0.05143 0.05884 Eigenvalues --- 0.09307 0.11911 0.14439 0.15196 0.15907 Eigenvalues --- 0.15964 0.16000 0.16044 0.16091 0.21944 Eigenvalues --- 0.22047 0.22821 0.24094 0.24733 0.27482 Eigenvalues --- 0.29563 0.32814 0.33792 0.34000 0.34231 Eigenvalues --- 0.34698 0.35093 0.35106 0.35211 0.35230 Eigenvalues --- 0.37134 0.40471 0.42308 0.44586 0.46201 Eigenvalues --- 0.48424 0.50473 0.63749 0.776531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.08841181D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93303 0.03048 0.03649 Iteration 1 RMS(Cart)= 0.00292440 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55991 0.00014 -0.00006 0.00052 0.00045 2.56037 R2 2.73469 -0.00021 0.00003 -0.00057 -0.00054 2.73415 R3 2.05984 0.00002 -0.00001 0.00011 0.00010 2.05993 R4 2.76118 -0.00031 0.00003 -0.00080 -0.00077 2.76041 R5 2.05793 0.00002 -0.00001 0.00006 0.00005 2.05798 R6 2.75304 -0.00049 0.00014 -0.00151 -0.00137 2.75167 R7 2.59353 -0.00036 0.00003 -0.00103 -0.00099 2.59254 R8 2.75158 0.00007 0.00003 0.00006 0.00010 2.75168 R9 2.59901 0.00104 0.00040 0.00230 0.00270 2.60171 R10 2.56066 0.00018 -0.00004 0.00058 0.00053 2.56120 R11 2.06085 0.00003 -0.00002 0.00012 0.00010 2.06095 R12 2.05488 0.00001 -0.00001 0.00007 0.00006 2.05493 R13 2.04379 -0.00017 0.00006 -0.00058 -0.00052 2.04326 R14 4.53534 -0.00422 0.00000 0.00000 0.00000 4.53534 R15 2.04792 -0.00022 0.00006 -0.00084 -0.00078 2.04714 R16 2.04907 0.00011 0.00005 0.00028 0.00032 2.04939 R17 3.78758 -0.00077 0.00000 0.00000 0.00000 3.78758 R18 2.05014 -0.00003 -0.00001 -0.00015 -0.00016 2.04998 R19 2.69717 -0.00024 0.00006 -0.00029 -0.00023 2.69694 R20 2.75556 -0.00001 0.00010 0.00013 0.00023 2.75578 A1 2.10852 -0.00001 0.00003 -0.00011 -0.00007 2.10845 A2 2.12173 -0.00010 0.00005 -0.00083 -0.00078 2.12095 A3 2.05293 0.00012 -0.00008 0.00094 0.00086 2.05378 A4 2.12201 0.00000 -0.00004 0.00010 0.00006 2.12207 A5 2.11924 -0.00006 0.00006 -0.00051 -0.00045 2.11879 A6 2.04176 0.00006 -0.00001 0.00039 0.00038 2.04214 A7 2.05045 0.00010 0.00001 0.00018 0.00020 2.05065 A8 2.10269 0.00002 0.00003 -0.00016 -0.00013 2.10256 A9 2.12377 -0.00013 -0.00012 -0.00016 -0.00028 2.12349 A10 2.06452 0.00006 -0.00002 0.00024 0.00021 2.06473 A11 2.10586 -0.00008 -0.00016 0.00087 0.00071 2.10657 A12 2.10391 0.00002 0.00017 -0.00099 -0.00082 2.10310 A13 2.12357 -0.00008 -0.00003 -0.00012 -0.00016 2.12341 A14 2.04239 0.00017 -0.00008 0.00111 0.00104 2.04343 A15 2.11715 -0.00009 0.00011 -0.00098 -0.00087 2.11628 A16 2.09679 -0.00006 0.00004 -0.00028 -0.00024 2.09655 A17 2.05849 0.00014 -0.00010 0.00102 0.00093 2.05942 A18 2.12790 -0.00007 0.00005 -0.00074 -0.00069 2.12721 A19 2.12966 -0.00019 0.00014 -0.00131 -0.00115 2.12851 A20 2.15172 -0.00008 0.00016 -0.00044 -0.00026 2.15146 A21 1.94763 0.00023 0.00000 0.00130 0.00132 1.94894 A22 2.12754 0.00005 0.00015 -0.00068 -0.00053 2.12702 A23 1.69391 -0.00041 0.00001 -0.00115 -0.00114 1.69276 A24 2.15750 -0.00002 -0.00006 0.00057 0.00050 2.15800 A25 1.70267 0.00021 -0.00011 -0.00112 -0.00123 1.70144 A26 1.98038 0.00001 -0.00014 0.00082 0.00067 1.98105 A27 1.48572 0.00005 0.00037 -0.00109 -0.00072 1.48500 A28 2.24525 0.00032 -0.00033 0.00137 0.00104 2.24628 A29 2.14435 -0.00068 -0.00008 -0.00204 -0.00211 2.14224 D1 -0.01932 -0.00004 -0.00025 -0.00114 -0.00139 -0.02070 D2 -3.13987 -0.00004 -0.00047 -0.00045 -0.00092 -3.14079 D3 3.12263 -0.00001 -0.00007 -0.00053 -0.00060 3.12203 D4 0.00207 -0.00001 -0.00029 0.00016 -0.00013 0.00194 D5 0.00425 0.00001 -0.00008 0.00011 0.00003 0.00428 D6 -3.13672 0.00004 -0.00001 0.00152 0.00151 -3.13521 D7 -3.13769 -0.00002 -0.00026 -0.00047 -0.00073 -3.13841 D8 0.00453 0.00001 -0.00018 0.00093 0.00075 0.00528 D9 0.00724 0.00004 0.00046 0.00204 0.00249 0.00973 D10 3.03071 -0.00003 -0.00028 0.00074 0.00046 3.03117 D11 3.12869 0.00004 0.00066 0.00137 0.00204 3.13072 D12 -0.13103 -0.00003 -0.00007 0.00007 0.00000 -0.13102 D13 0.01860 -0.00002 -0.00033 -0.00192 -0.00225 0.01634 D14 3.01808 -0.00004 -0.00041 -0.00107 -0.00148 3.01660 D15 -3.00336 0.00005 0.00040 -0.00061 -0.00021 -3.00356 D16 -0.00387 0.00002 0.00032 0.00025 0.00056 -0.00331 D17 0.01111 0.00010 -0.00021 0.00291 0.00271 0.01382 D18 2.77557 -0.00001 0.00100 0.00166 0.00265 2.77822 D19 3.02954 0.00004 -0.00096 0.00158 0.00062 3.03016 D20 -0.48920 -0.00007 0.00024 0.00032 0.00056 -0.48863 D21 -0.03407 0.00000 0.00001 0.00102 0.00103 -0.03304 D22 3.12056 -0.00001 -0.00012 0.00053 0.00041 3.12097 D23 -3.03372 0.00003 0.00013 0.00001 0.00013 -3.03359 D24 0.12091 0.00002 0.00000 -0.00048 -0.00049 0.12042 D25 -2.90541 0.00013 -0.00020 0.00046 0.00027 -2.90515 D26 -1.09937 0.00012 -0.00028 -0.00185 -0.00214 -1.10150 D27 0.45087 -0.00009 0.00016 -0.00387 -0.00371 0.44717 D28 0.09086 0.00011 -0.00030 0.00144 0.00114 0.09200 D29 1.89690 0.00010 -0.00038 -0.00088 -0.00126 1.89564 D30 -2.83604 -0.00012 0.00006 -0.00289 -0.00283 -2.83887 D31 0.02292 0.00001 0.00020 -0.00008 0.00012 0.02304 D32 -3.11932 -0.00003 0.00013 -0.00154 -0.00141 -3.12074 D33 -3.13227 0.00002 0.00034 0.00044 0.00078 -3.13149 D34 0.00867 -0.00001 0.00026 -0.00102 -0.00075 0.00792 D35 1.00834 -0.00005 -0.00032 -0.00248 -0.00280 1.00554 D36 -3.11745 -0.00005 -0.00019 -0.00372 -0.00391 -3.12136 D37 -1.14400 -0.00004 -0.00029 -0.00297 -0.00326 -1.14726 D38 1.78149 0.00006 -0.00026 0.00752 0.00726 1.78876 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.015376 0.001800 NO RMS Displacement 0.002928 0.001200 NO Predicted change in Energy=-5.119229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147266 -0.754543 -0.007066 2 6 0 -0.033122 -1.307745 0.362219 3 6 0 -1.147592 -0.489243 0.833164 4 6 0 -0.949607 0.952565 0.880867 5 6 0 0.330406 1.488585 0.439787 6 6 0 1.336982 0.679366 0.028838 7 1 0 -2.549762 -2.114870 0.945621 8 1 0 1.984258 -1.367742 -0.341255 9 1 0 -0.186210 -2.385733 0.339636 10 6 0 -2.372463 -1.056526 1.078174 11 6 0 -1.997474 1.796637 1.172410 12 1 0 0.450138 2.572302 0.465215 13 1 0 2.300746 1.074722 -0.283162 14 1 0 -1.934662 2.866320 1.005200 15 16 0 -3.567758 -0.008590 -0.719908 16 8 0 -4.853145 -0.592127 -0.510040 17 8 0 -3.123127 1.348432 -0.424225 18 1 0 -3.120601 -0.602560 1.716722 19 1 0 -2.865529 1.499420 1.751148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354887 0.000000 3 C 2.458200 1.460746 0.000000 4 C 2.845965 2.493580 1.456120 0.000000 5 C 2.428695 2.820927 2.500206 1.456126 0.000000 6 C 1.446850 2.436583 2.861066 2.455419 1.355326 7 H 4.052914 2.706526 2.149741 3.460325 4.640703 8 H 1.090069 2.137358 3.458253 3.935095 3.391734 9 H 2.135214 1.089039 2.182774 3.466979 3.909893 10 C 3.695597 2.459313 1.371914 2.469798 3.767046 11 C 4.217710 3.761951 2.462242 1.376764 2.459809 12 H 3.431754 3.911382 3.472922 2.180734 1.090608 13 H 2.180127 3.396999 3.947557 3.454660 2.139199 14 H 4.861441 4.631640 3.450924 2.155980 2.710790 15 S 4.826597 3.918221 2.915521 3.215745 4.333833 16 O 6.023645 4.950310 3.942829 4.422477 5.665752 17 O 4.778366 4.149928 2.976712 2.565963 3.562731 18 H 4.605349 3.444487 2.164782 2.798265 4.232364 19 H 4.926884 4.222775 2.783663 2.174212 3.454531 6 7 8 9 10 6 C 0.000000 7 H 4.873912 0.000000 8 H 2.178666 4.771958 0.000000 9 H 3.436792 2.454987 2.492157 0.000000 10 C 4.227814 1.081247 4.592674 2.663069 0.000000 11 C 3.697925 3.956810 5.306474 4.633186 2.879243 12 H 2.135445 5.585675 4.304401 5.000282 4.638016 13 H 1.087424 5.933871 2.463569 4.306689 5.313599 14 H 4.054591 5.019377 5.924370 5.575313 3.947875 15 S 5.009030 2.871710 5.728486 4.267120 2.400000 16 O 6.342299 3.121421 6.883324 5.071416 2.981924 17 O 4.532713 3.768247 5.785315 4.811752 2.933347 18 H 4.935822 1.790959 5.557011 3.699558 1.083300 19 H 4.615186 3.716406 6.009926 4.926006 2.688656 11 12 13 14 15 11 C 0.000000 12 H 2.663190 0.000000 13 H 4.595056 2.495509 0.000000 14 H 1.084493 2.462783 4.775812 0.000000 15 S 3.050493 4.920265 5.983615 3.729357 0.000000 16 O 4.085547 6.252163 7.349014 4.772247 1.427158 17 O 2.004302 3.880359 5.432606 2.399935 1.458298 18 H 2.704411 4.939251 6.016961 3.734413 2.547532 19 H 1.084802 3.714612 5.568588 1.814212 2.978814 16 17 18 19 16 O 0.000000 17 O 2.601172 0.000000 18 H 2.821398 2.896556 0.000000 19 H 3.665809 2.195769 2.117680 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 2.745986 -1.094535 -0.469226 2 6 0 1.604817 -1.548520 0.102919 3 6 0 0.601154 -0.632805 0.639488 4 6 0 0.864960 0.794767 0.526664 5 6 0 2.094166 1.220030 -0.127940 6 6 0 2.999657 0.324615 -0.591864 7 1 0 -0.840289 -2.163611 1.086994 8 1 0 3.502494 -1.779072 -0.853097 9 1 0 1.404361 -2.614461 0.200853 10 6 0 -0.601653 -1.109067 1.096194 11 6 0 -0.096261 1.716829 0.874995 12 1 0 2.262243 2.293739 -0.219179 13 1 0 3.927568 0.638353 -1.064136 14 1 0 -0.011486 2.763101 0.602500 15 16 0 -1.986192 -0.156075 -0.616949 16 8 0 -3.254392 -0.648223 -0.185395 17 8 0 -1.447945 1.195022 -0.509885 18 1 0 -1.235328 -0.561583 1.783402 19 1 0 -0.888759 1.518454 1.588710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146196 0.6907364 0.5926408 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 337.4542345501 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000315 0.000056 -0.000036 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355494670652E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9999 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 0.000025217 0.000139232 0.000008376 2 6 0.000010990 -0.000000318 0.000036104 3 6 0.000437038 0.000249948 -0.000059412 4 6 -0.000164491 0.000174352 0.000071722 5 6 -0.000133515 0.000077482 0.000080631 6 6 -0.000025737 -0.000163538 -0.000037322 7 1 0.000038553 -0.000032471 -0.000016284 8 1 -0.000026115 -0.000025488 0.000015131 9 1 0.000031101 -0.000015182 -0.000036333 10 6 -0.002726375 0.001751536 -0.003190891 11 6 -0.000206958 -0.000364500 -0.000719168 12 1 0.000027108 -0.000021539 0.000001773 13 1 -0.000025732 0.000027244 0.000011640 14 1 0.000064142 -0.000029221 0.000024327 15 16 0.001842928 -0.001872253 0.003297887 16 8 0.000245750 0.000007087 -0.000027067 17 8 0.000440905 0.000090930 0.000515673 18 1 0.000037438 0.000027529 0.000013987 19 1 0.000107754 -0.000020831 0.000009223 ------------------------------------------------------------------- Cartesian Forces: Max 0.003297887 RMS 0.000838892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004228464 RMS 0.000475337 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.95D-06 DEPred=-5.12D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 2.3952D+00 4.1592D-02 Trust test= 7.71D-01 RLast= 1.39D-02 DXMaxT set to 1.42D+00 ITU= 1 1 0 1 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00619 0.01251 0.01464 0.01700 0.01877 Eigenvalues --- 0.02105 0.02140 0.02144 0.02149 0.02161 Eigenvalues --- 0.02534 0.03796 0.04305 0.05127 0.05928 Eigenvalues --- 0.09422 0.11449 0.13369 0.14757 0.15913 Eigenvalues --- 0.15947 0.16000 0.16028 0.16130 0.21467 Eigenvalues --- 0.21999 0.22388 0.23917 0.24592 0.27583 Eigenvalues --- 0.29416 0.32910 0.33629 0.34011 0.34208 Eigenvalues --- 0.34799 0.35104 0.35145 0.35230 0.35341 Eigenvalues --- 0.38117 0.41766 0.44252 0.45719 0.47533 Eigenvalues --- 0.48691 0.54070 0.65392 0.773551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.66772960D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84767 0.19879 -0.02332 -0.02313 Iteration 1 RMS(Cart)= 0.00080630 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000226 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56037 -0.00001 -0.00002 0.00010 0.00008 2.56044 R2 2.73415 -0.00009 0.00006 -0.00039 -0.00033 2.73382 R3 2.05993 -0.00001 0.00000 -0.00002 -0.00002 2.05991 R4 2.76041 0.00001 0.00009 -0.00029 -0.00020 2.76021 R5 2.05798 0.00001 0.00000 0.00004 0.00004 2.05803 R6 2.75167 -0.00015 0.00011 -0.00049 -0.00039 2.75128 R7 2.59254 0.00052 0.00013 0.00088 0.00101 2.59355 R8 2.75168 -0.00014 -0.00004 -0.00027 -0.00031 2.75137 R9 2.60171 -0.00052 -0.00069 0.00007 -0.00061 2.60109 R10 2.56120 0.00001 -0.00005 0.00017 0.00012 2.56132 R11 2.06095 -0.00002 0.00000 -0.00001 -0.00002 2.06093 R12 2.05493 -0.00002 0.00000 -0.00003 -0.00003 2.05490 R13 2.04326 0.00003 0.00004 -0.00010 -0.00006 2.04320 R14 4.53534 -0.00423 0.00000 0.00000 0.00000 4.53534 R15 2.04714 -0.00001 0.00008 -0.00021 -0.00013 2.04701 R16 2.04939 -0.00003 -0.00008 0.00003 -0.00005 2.04934 R17 3.78758 -0.00075 0.00000 0.00000 0.00000 3.78758 R18 2.04998 -0.00008 0.00002 -0.00018 -0.00016 2.04982 R19 2.69694 -0.00023 0.00000 -0.00031 -0.00031 2.69663 R20 2.75578 0.00000 -0.00008 0.00007 -0.00002 2.75577 A1 2.10845 0.00002 -0.00001 0.00004 0.00003 2.10848 A2 2.12095 -0.00005 0.00009 -0.00045 -0.00037 2.12059 A3 2.05378 0.00003 -0.00007 0.00041 0.00034 2.05412 A4 2.12207 -0.00005 0.00002 -0.00008 -0.00006 2.12201 A5 2.11879 -0.00002 0.00003 -0.00032 -0.00029 2.11850 A6 2.04214 0.00007 -0.00005 0.00040 0.00035 2.04249 A7 2.05065 -0.00002 -0.00004 -0.00001 -0.00005 2.05060 A8 2.10256 0.00015 0.00000 0.00010 0.00010 2.10266 A9 2.12349 -0.00013 0.00012 -0.00022 -0.00009 2.12339 A10 2.06473 0.00011 -0.00001 0.00028 0.00027 2.06500 A11 2.10657 -0.00023 0.00000 0.00009 0.00009 2.10666 A12 2.10310 0.00012 0.00001 -0.00032 -0.00031 2.10278 A13 2.12341 -0.00007 0.00004 -0.00024 -0.00020 2.12322 A14 2.04343 0.00006 -0.00010 0.00053 0.00043 2.04385 A15 2.11628 0.00001 0.00006 -0.00029 -0.00023 2.11605 A16 2.09655 0.00002 0.00001 0.00002 0.00003 2.09658 A17 2.05942 0.00003 -0.00007 0.00040 0.00033 2.05975 A18 2.12721 -0.00005 0.00007 -0.00042 -0.00036 2.12685 A19 2.12851 -0.00003 0.00009 -0.00056 -0.00048 2.12803 A20 2.15146 -0.00004 -0.00005 -0.00043 -0.00049 2.15097 A21 1.94894 0.00006 -0.00019 0.00075 0.00055 1.94950 A22 2.12702 0.00002 -0.00002 -0.00023 -0.00026 2.12676 A23 1.69276 -0.00022 0.00016 0.00042 0.00058 1.69334 A24 2.15800 -0.00007 -0.00004 -0.00036 -0.00039 2.15760 A25 1.70144 0.00024 0.00024 0.00037 0.00061 1.70205 A26 1.98105 0.00005 0.00000 0.00040 0.00039 1.98145 A27 1.48500 -0.00001 -0.00011 0.00021 0.00009 1.48510 A28 2.24628 0.00023 0.00004 0.00107 0.00112 2.24740 A29 2.14224 -0.00035 0.00034 -0.00018 0.00016 2.14240 D1 -0.02070 -0.00002 0.00037 -0.00046 -0.00009 -0.02079 D2 -3.14079 -0.00004 0.00044 -0.00076 -0.00032 -3.14111 D3 3.12203 0.00000 0.00014 -0.00014 0.00000 3.12203 D4 0.00194 -0.00002 0.00021 -0.00044 -0.00023 0.00171 D5 0.00428 0.00002 0.00004 0.00022 0.00027 0.00455 D6 -3.13521 0.00001 -0.00022 0.00043 0.00021 -3.13500 D7 -3.13841 0.00000 0.00027 -0.00008 0.00019 -3.13823 D8 0.00528 -0.00001 0.00001 0.00012 0.00013 0.00541 D9 0.00973 -0.00001 -0.00066 0.00089 0.00023 0.00996 D10 3.03117 -0.00007 0.00013 -0.00034 -0.00021 3.03096 D11 3.13072 0.00001 -0.00072 0.00117 0.00045 3.13117 D12 -0.13102 -0.00004 0.00007 -0.00006 0.00001 -0.13102 D13 0.01634 0.00004 0.00054 -0.00107 -0.00053 0.01581 D14 3.01660 0.00001 0.00048 -0.00064 -0.00016 3.01644 D15 -3.00356 0.00007 -0.00025 0.00015 -0.00010 -3.00366 D16 -0.00331 0.00005 -0.00032 0.00059 0.00027 -0.00304 D17 0.01382 0.00003 -0.00039 0.00041 0.00002 0.01384 D18 2.77822 0.00001 -0.00104 -0.00022 -0.00126 2.77696 D19 3.03016 -0.00002 0.00043 -0.00086 -0.00044 3.02972 D20 -0.48863 -0.00004 -0.00022 -0.00150 -0.00172 -0.49035 D21 -0.03304 -0.00003 -0.00016 0.00090 0.00074 -0.03230 D22 3.12097 -0.00002 0.00001 0.00053 0.00054 3.12151 D23 -3.03359 0.00002 -0.00010 0.00043 0.00034 -3.03325 D24 0.12042 0.00003 0.00007 0.00006 0.00014 0.12056 D25 -2.90515 0.00007 0.00010 -0.00082 -0.00072 -2.90586 D26 -1.10150 0.00022 0.00049 -0.00015 0.00034 -1.10117 D27 0.44717 0.00006 0.00046 0.00033 0.00079 0.44796 D28 0.09200 0.00004 0.00003 -0.00033 -0.00030 0.09171 D29 1.89564 0.00020 0.00042 0.00034 0.00076 1.89640 D30 -2.83887 0.00004 0.00039 0.00083 0.00121 -2.83766 D31 0.02304 0.00001 -0.00014 -0.00046 -0.00060 0.02244 D32 -3.12074 0.00001 0.00013 -0.00067 -0.00054 -3.12128 D33 -3.13149 -0.00001 -0.00032 -0.00007 -0.00039 -3.13188 D34 0.00792 0.00000 -0.00005 -0.00028 -0.00033 0.00759 D35 1.00554 -0.00005 0.00066 0.00003 0.00069 1.00623 D36 -3.12136 -0.00003 0.00073 -0.00003 0.00070 -3.12065 D37 -1.14726 0.00001 0.00071 0.00038 0.00109 -1.14617 D38 1.78876 -0.00009 -0.00089 -0.00084 -0.00173 1.78702 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003513 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-9.864779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147521 -0.754307 -0.006691 2 6 0 -0.032968 -1.307606 0.362273 3 6 0 -1.147468 -0.489170 0.832942 4 6 0 -0.949538 0.952447 0.880437 5 6 0 0.330486 1.488669 0.440182 6 6 0 1.337139 0.679438 0.029230 7 1 0 -2.549928 -2.114833 0.944601 8 1 0 1.984400 -1.367768 -0.340648 9 1 0 -0.185779 -2.385647 0.339278 10 6 0 -2.372997 -1.056507 1.077525 11 6 0 -1.997172 1.796458 1.171462 12 1 0 0.450541 2.572335 0.465871 13 1 0 2.300776 1.075169 -0.282626 14 1 0 -1.933739 2.866126 1.004578 15 16 0 -3.569500 -0.008438 -0.719676 16 8 0 -4.854179 -0.592545 -0.508181 17 8 0 -3.123539 1.348288 -0.424679 18 1 0 -3.120468 -0.602694 1.716845 19 1 0 -2.864843 1.499256 1.750622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354928 0.000000 3 C 2.458100 1.460643 0.000000 4 C 2.845639 2.493278 1.455916 0.000000 5 C 2.428617 2.820873 2.500092 1.455961 0.000000 6 C 1.446675 2.436484 2.860921 2.455194 1.355391 7 H 4.053038 2.706623 2.149917 3.460285 4.640738 8 H 1.090059 2.137169 3.458012 3.934773 3.391808 9 H 2.135100 1.089060 2.182928 3.466851 3.909864 10 C 3.696064 2.459750 1.372448 2.470015 3.767353 11 C 4.217053 3.761396 2.461846 1.376440 2.459166 12 H 3.431566 3.911324 3.472922 2.180854 1.090598 13 H 2.180165 3.397039 3.947408 3.454319 2.139036 14 H 4.860490 4.630931 3.450462 2.155512 2.709732 15 S 4.828556 3.919886 2.916842 3.216809 4.335492 16 O 6.024787 4.951067 3.943222 4.422836 5.666710 17 O 4.778867 4.150264 2.977032 2.566378 3.563423 18 H 4.605355 3.444477 2.164925 2.798389 4.232346 19 H 4.926029 4.222026 2.783047 2.173618 3.453621 6 7 8 9 10 6 C 0.000000 7 H 4.873925 0.000000 8 H 2.178717 4.771803 0.000000 9 H 3.436591 2.455394 2.491597 0.000000 10 C 4.228183 1.081215 4.592930 2.663746 0.000000 11 C 3.697304 3.956666 5.305819 4.632891 2.879146 12 H 2.135362 5.585834 4.304371 5.000251 4.638424 13 H 1.087407 5.933930 2.464021 4.306619 5.313963 14 H 4.053585 5.019286 5.923454 5.574864 3.947825 15 S 5.010901 2.871627 5.730379 4.268732 2.400000 16 O 6.343435 3.120497 6.884417 5.072214 2.980937 17 O 4.533326 3.767912 5.785764 4.812103 2.933082 18 H 4.935804 1.791212 5.556824 3.699867 1.083231 19 H 4.614320 3.716245 6.009026 4.925622 2.688289 11 12 13 14 15 11 C 0.000000 12 H 2.662920 0.000000 13 H 4.594234 2.495019 0.000000 14 H 1.084464 2.461973 4.774468 0.000000 15 S 3.050617 4.922056 5.985428 3.729863 0.000000 16 O 4.085465 6.253423 7.350206 4.772820 1.426994 17 O 2.004302 3.881420 5.433044 2.400465 1.458289 18 H 2.704657 4.939418 6.016892 3.734750 2.547823 19 H 1.084717 3.714008 5.567546 1.814351 2.978599 16 17 18 19 16 O 0.000000 17 O 2.601715 0.000000 18 H 2.820743 2.896975 0.000000 19 H 3.665417 2.195826 2.117706 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 2.746607 -1.094361 -0.469249 2 6 0 1.605209 -1.548583 0.102347 3 6 0 0.601511 -0.633071 0.638916 4 6 0 0.865350 0.794315 0.526458 5 6 0 2.094772 1.219992 -0.127102 6 6 0 3.000301 0.324657 -0.591300 7 1 0 -0.840489 -2.164014 1.085002 8 1 0 3.502997 -1.779052 -0.853047 9 1 0 1.404875 -2.614647 0.199436 10 6 0 -0.602080 -1.109458 1.095026 11 6 0 -0.095665 1.716210 0.874521 12 1 0 2.263297 2.293674 -0.217711 13 1 0 3.928184 0.638887 -1.063261 14 1 0 -0.010126 2.762555 0.602660 15 16 0 -1.987482 -0.155447 -0.616852 16 8 0 -3.254856 -0.648118 -0.184011 17 8 0 -1.447924 1.195139 -0.510075 18 1 0 -1.235005 -0.562299 1.783075 19 1 0 -0.887795 1.517665 1.588468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155001 0.6904607 0.5924008 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 337.4481979554 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000035 0.000042 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355600325634E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9999 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 0.000010495 0.000043332 -0.000010268 2 6 0.000000557 -0.000036242 0.000021328 3 6 -0.000038740 -0.000055085 -0.000051374 4 6 0.000045716 0.000024962 0.000051932 5 6 0.000024206 0.000043375 -0.000021743 6 6 -0.000009991 -0.000042481 -0.000012247 7 1 0.000016730 -0.000020052 -0.000014048 8 1 0.000001696 -0.000007603 0.000007267 9 1 0.000006320 -0.000001460 -0.000015303 10 6 -0.002221979 0.001950779 -0.003270532 11 6 -0.000486963 -0.000138881 -0.000581962 12 1 0.000002581 -0.000016135 0.000005346 13 1 0.000002121 0.000004861 0.000010744 14 1 0.000004964 0.000002157 -0.000002057 15 16 0.002067241 -0.001881519 0.003345021 16 8 0.000120938 0.000004811 -0.000019378 17 8 0.000425191 0.000098093 0.000554622 18 1 0.000009153 0.000025219 -0.000008804 19 1 0.000019764 0.000001869 0.000011454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003345021 RMS 0.000833241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004284204 RMS 0.000474855 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.06D-06 DEPred=-9.86D-07 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-03 DXNew= 2.3952D+00 1.4211D-02 Trust test= 1.07D+00 RLast= 4.74D-03 DXMaxT set to 1.42D+00 ITU= 1 1 1 0 1 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00626 0.01256 0.01506 0.01733 0.01908 Eigenvalues --- 0.02088 0.02139 0.02144 0.02146 0.02181 Eigenvalues --- 0.02541 0.03799 0.04282 0.05141 0.05936 Eigenvalues --- 0.09337 0.10406 0.12641 0.14920 0.15914 Eigenvalues --- 0.15936 0.16000 0.16013 0.16114 0.20240 Eigenvalues --- 0.21992 0.22253 0.23969 0.24352 0.27724 Eigenvalues --- 0.30783 0.32940 0.33577 0.34033 0.34243 Eigenvalues --- 0.34817 0.35100 0.35152 0.35230 0.35344 Eigenvalues --- 0.37724 0.41855 0.44047 0.45928 0.48258 Eigenvalues --- 0.48568 0.55057 0.68267 0.758721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.20879674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10521 -0.09020 -0.02255 0.00851 -0.00097 Iteration 1 RMS(Cart)= 0.00040635 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56044 0.00003 -0.00001 0.00006 0.00005 2.56049 R2 2.73382 0.00000 -0.00004 -0.00005 -0.00009 2.73373 R3 2.05991 0.00000 0.00000 0.00002 0.00001 2.05992 R4 2.76021 0.00001 -0.00002 0.00003 0.00001 2.76023 R5 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.75128 -0.00002 -0.00004 0.00008 0.00005 2.75133 R7 2.59355 0.00000 0.00009 -0.00011 -0.00002 2.59353 R8 2.75137 0.00002 -0.00002 0.00006 0.00004 2.75141 R9 2.60109 -0.00002 0.00002 0.00006 0.00008 2.60118 R10 2.56132 0.00002 0.00000 0.00005 0.00005 2.56137 R11 2.06093 -0.00002 0.00000 -0.00004 -0.00004 2.06089 R12 2.05490 0.00000 -0.00001 0.00001 0.00000 2.05490 R13 2.04320 0.00002 -0.00001 0.00002 0.00001 2.04322 R14 4.53534 -0.00428 0.00000 0.00000 0.00000 4.53534 R15 2.04701 0.00000 -0.00002 -0.00003 -0.00004 2.04697 R16 2.04934 0.00000 0.00000 -0.00001 -0.00001 2.04933 R17 3.78758 -0.00082 0.00000 0.00000 0.00000 3.78758 R18 2.04982 -0.00001 -0.00001 -0.00004 -0.00005 2.04977 R19 2.69663 -0.00011 -0.00004 -0.00022 -0.00026 2.69637 R20 2.75577 -0.00003 -0.00003 -0.00021 -0.00025 2.75552 A1 2.10848 0.00002 0.00000 0.00004 0.00004 2.10852 A2 2.12059 -0.00002 -0.00004 -0.00009 -0.00014 2.12045 A3 2.05412 0.00000 0.00004 0.00006 0.00010 2.05422 A4 2.12201 -0.00004 0.00000 -0.00008 -0.00008 2.12193 A5 2.11850 0.00001 -0.00004 -0.00005 -0.00009 2.11841 A6 2.04249 0.00003 0.00004 0.00013 0.00017 2.04266 A7 2.05060 0.00001 0.00000 0.00005 0.00005 2.05064 A8 2.10266 0.00010 0.00001 0.00011 0.00012 2.10278 A9 2.12339 -0.00012 -0.00002 -0.00008 -0.00010 2.12330 A10 2.06500 0.00003 0.00002 -0.00001 0.00001 2.06501 A11 2.10666 -0.00023 0.00002 -0.00007 -0.00005 2.10661 A12 2.10278 0.00019 -0.00003 0.00003 0.00000 2.10278 A13 2.12322 -0.00004 -0.00002 -0.00006 -0.00008 2.12313 A14 2.04385 0.00002 0.00005 0.00008 0.00013 2.04398 A15 2.11605 0.00002 -0.00003 -0.00002 -0.00005 2.11600 A16 2.09658 0.00002 0.00000 0.00006 0.00006 2.09665 A17 2.05975 0.00000 0.00004 0.00004 0.00008 2.05983 A18 2.12685 -0.00001 -0.00004 -0.00010 -0.00014 2.12671 A19 2.12803 -0.00001 -0.00008 -0.00006 -0.00014 2.12789 A20 2.15097 -0.00002 -0.00009 -0.00009 -0.00017 2.15080 A21 1.94950 0.00003 0.00004 0.00036 0.00040 1.94990 A22 2.12676 0.00005 -0.00002 -0.00007 -0.00009 2.12667 A23 1.69334 -0.00031 0.00007 0.00007 0.00014 1.69349 A24 2.15760 -0.00003 -0.00003 -0.00007 -0.00010 2.15750 A25 1.70205 0.00024 0.00009 0.00016 0.00025 1.70230 A26 1.98145 0.00000 0.00003 0.00009 0.00012 1.98157 A27 1.48510 0.00002 -0.00004 0.00001 -0.00003 1.48506 A28 2.24740 0.00012 0.00016 0.00076 0.00092 2.24832 A29 2.14240 -0.00039 0.00005 0.00027 0.00032 2.14272 D1 -0.02079 -0.00002 -0.00002 0.00009 0.00008 -0.02071 D2 -3.14111 -0.00003 -0.00004 -0.00002 -0.00006 -3.14117 D3 3.12203 0.00000 0.00000 -0.00017 -0.00017 3.12186 D4 0.00171 -0.00002 -0.00002 -0.00028 -0.00030 0.00141 D5 0.00455 0.00001 0.00004 0.00002 0.00007 0.00461 D6 -3.13500 0.00001 0.00003 -0.00024 -0.00021 -3.13521 D7 -3.13823 0.00000 0.00003 0.00027 0.00030 -3.13793 D8 0.00541 0.00000 0.00002 0.00001 0.00003 0.00544 D9 0.00996 -0.00001 0.00003 -0.00027 -0.00024 0.00972 D10 3.03096 -0.00005 -0.00008 0.00049 0.00041 3.03137 D11 3.13117 0.00001 0.00004 -0.00016 -0.00012 3.13105 D12 -0.13102 -0.00004 -0.00006 0.00059 0.00053 -0.13048 D13 0.01581 0.00004 -0.00006 0.00032 0.00026 0.01607 D14 3.01644 0.00001 0.00000 -0.00010 -0.00010 3.01634 D15 -3.00366 0.00007 0.00004 -0.00046 -0.00041 -3.00408 D16 -0.00304 0.00004 0.00010 -0.00087 -0.00077 -0.00381 D17 0.01384 0.00002 0.00030 -0.00059 -0.00029 0.01355 D18 2.77696 0.00003 -0.00012 0.00021 0.00010 2.77705 D19 3.02972 -0.00002 0.00019 0.00021 0.00040 3.03012 D20 -0.49035 -0.00001 -0.00022 0.00100 0.00078 -0.48956 D21 -0.03230 -0.00005 0.00009 -0.00022 -0.00013 -0.03243 D22 3.12151 -0.00003 0.00008 0.00009 0.00017 3.12168 D23 -3.03325 0.00002 0.00002 0.00021 0.00023 -3.03302 D24 0.12056 0.00004 0.00001 0.00052 0.00053 0.12109 D25 -2.90586 0.00012 -0.00011 0.00037 0.00027 -2.90560 D26 -1.10117 0.00022 0.00004 0.00060 0.00064 -1.10053 D27 0.44796 0.00003 0.00004 0.00064 0.00068 0.44864 D28 0.09171 0.00008 -0.00004 -0.00006 -0.00010 0.09161 D29 1.89640 0.00017 0.00011 0.00017 0.00027 1.89668 D30 -2.83766 -0.00001 0.00010 0.00021 0.00031 -2.83734 D31 0.02244 0.00002 -0.00008 0.00004 -0.00004 0.02240 D32 -3.12128 0.00002 -0.00007 0.00032 0.00025 -3.12103 D33 -3.13188 0.00000 -0.00007 -0.00028 -0.00035 -3.13223 D34 0.00759 0.00000 -0.00005 -0.00001 -0.00006 0.00753 D35 1.00623 -0.00004 -0.00002 -0.00032 -0.00034 1.00588 D36 -3.12065 -0.00001 -0.00001 -0.00034 -0.00035 -3.12100 D37 -1.14617 -0.00002 0.00002 -0.00025 -0.00023 -1.14641 D38 1.78702 -0.00003 -0.00018 0.00014 -0.00004 1.78698 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002439 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.414013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147414 -0.754301 -0.006858 2 6 0 -0.033130 -1.307613 0.362013 3 6 0 -1.147590 -0.489085 0.832635 4 6 0 -0.949491 0.952521 0.880484 5 6 0 0.330582 1.488726 0.440279 6 6 0 1.337130 0.679381 0.029209 7 1 0 -2.550057 -2.114592 0.944797 8 1 0 1.984280 -1.367894 -0.340625 9 1 0 -0.185904 -2.385663 0.338811 10 6 0 -2.373102 -1.056253 1.077638 11 6 0 -1.997179 1.796577 1.171393 12 1 0 0.450941 2.572326 0.466343 13 1 0 2.300844 1.075139 -0.282374 14 1 0 -1.933612 2.866228 1.004498 15 16 0 -3.569742 -0.008473 -0.719641 16 8 0 -4.853750 -0.593836 -0.508478 17 8 0 -3.123872 1.348093 -0.424431 18 1 0 -3.120321 -0.602004 1.716904 19 1 0 -2.864695 1.499393 1.750747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354955 0.000000 3 C 2.458074 1.460649 0.000000 4 C 2.845633 2.493339 1.455940 0.000000 5 C 2.428645 2.820980 2.500134 1.455981 0.000000 6 C 1.446629 2.436497 2.860880 2.455180 1.355418 7 H 4.053065 2.706617 2.149831 3.460222 4.640746 8 H 1.090065 2.137119 3.457955 3.934774 3.391874 9 H 2.135080 1.089068 2.183050 3.466979 3.909980 10 C 3.696125 2.459831 1.372438 2.469962 3.767366 11 C 4.217075 3.761460 2.461871 1.376484 2.459221 12 H 3.431537 3.911412 3.472996 2.180937 1.090575 13 H 2.180174 3.397084 3.947371 3.454265 2.138975 14 H 4.860431 4.630936 3.450433 2.155492 2.709691 15 S 4.828652 3.919868 2.916739 3.217083 4.335844 16 O 6.024230 4.950314 3.942738 4.423084 5.666966 17 O 4.778945 4.150175 2.976765 2.566556 3.563811 18 H 4.605227 3.444469 2.164798 2.797973 4.231980 19 H 4.925986 4.222041 2.783060 2.173577 3.453583 6 7 8 9 10 6 C 0.000000 7 H 4.873891 0.000000 8 H 2.178742 4.771801 0.000000 9 H 3.436565 2.455589 2.491422 0.000000 10 C 4.228173 1.081223 4.592969 2.664025 0.000000 11 C 3.697341 3.956547 5.305855 4.633037 2.879018 12 H 2.135336 5.585885 4.304377 5.000349 4.638478 13 H 1.087407 5.933935 2.464146 4.306615 5.313966 14 H 4.053547 5.019177 5.923430 5.574942 3.947702 15 S 5.011118 2.871558 5.730518 4.268689 2.400000 16 O 6.343278 3.119568 6.883749 5.071225 2.980471 17 O 4.533597 3.767524 5.785916 4.811977 2.932703 18 H 4.935497 1.791444 5.556704 3.700186 1.083208 19 H 4.614265 3.716106 6.008971 4.925763 2.688134 11 12 13 14 15 11 C 0.000000 12 H 2.663113 0.000000 13 H 4.594226 2.494853 0.000000 14 H 1.084457 2.462129 4.774375 0.000000 15 S 3.050765 4.922700 5.985749 3.730078 0.000000 16 O 4.086078 6.254167 7.350157 4.773714 1.426855 17 O 2.004302 3.882204 5.433436 2.400685 1.458157 18 H 2.704111 4.939047 6.016556 3.734224 2.547746 19 H 1.084690 3.714070 5.567438 1.814398 2.978853 16 17 18 19 16 O 0.000000 17 O 2.602044 0.000000 18 H 2.820845 2.896240 0.000000 19 H 3.666339 2.195783 2.117158 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 2.746374 -1.094804 -0.469119 2 6 0 1.604836 -1.548733 0.102496 3 6 0 0.601315 -0.632855 0.638786 4 6 0 0.865589 0.794475 0.526321 5 6 0 2.095133 1.219792 -0.127291 6 6 0 3.000401 0.324091 -0.591367 7 1 0 -0.840855 -2.163272 1.085712 8 1 0 3.502666 -1.779817 -0.852552 9 1 0 1.404345 -2.614771 0.199628 10 6 0 -0.602271 -1.108745 1.095401 11 6 0 -0.095353 1.716636 0.874052 12 1 0 2.264173 2.293377 -0.217817 13 1 0 3.928448 0.638112 -1.063142 14 1 0 -0.009521 2.762879 0.601917 15 16 0 -1.987678 -0.155212 -0.616738 16 8 0 -3.254565 -0.648900 -0.184086 17 8 0 -1.447980 1.195181 -0.510041 18 1 0 -1.234852 -0.560911 1.783193 19 1 0 -0.887335 1.518409 1.588211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153990 0.6904702 0.5923872 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 337.4487069492 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000007 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355616743059E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9999 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 -0.000010704 -0.000000998 0.000004555 2 6 0.000008450 -0.000007456 -0.000008212 3 6 -0.000006684 -0.000051346 0.000017980 4 6 0.000013639 0.000056226 -0.000010076 5 6 0.000027790 -0.000003538 -0.000006477 6 6 -0.000014013 0.000003773 0.000008545 7 1 -0.000002082 -0.000012879 -0.000003573 8 1 0.000004006 0.000002153 -0.000001643 9 1 -0.000004709 0.000008933 -0.000005464 10 6 -0.002183480 0.001933505 -0.003301507 11 6 -0.000417304 -0.000167365 -0.000560347 12 1 -0.000010170 -0.000008965 -0.000001373 13 1 0.000005325 -0.000002708 -0.000000113 14 1 -0.000004620 0.000001903 -0.000005358 15 16 0.002148991 -0.001917930 0.003316582 16 8 0.000032213 -0.000004742 -0.000010171 17 8 0.000417985 0.000162569 0.000557779 18 1 -0.000006357 0.000005435 0.000002300 19 1 0.000001723 0.000003431 0.000006575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316582 RMS 0.000834986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260846 RMS 0.000471872 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.64D-07 DEPred=-1.41D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.47D-03 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 0 1 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00627 0.01254 0.01445 0.01868 0.01933 Eigenvalues --- 0.02098 0.02136 0.02145 0.02150 0.02249 Eigenvalues --- 0.02532 0.03781 0.04328 0.05132 0.05957 Eigenvalues --- 0.08385 0.10465 0.12352 0.15316 0.15875 Eigenvalues --- 0.15914 0.15999 0.16004 0.16086 0.18840 Eigenvalues --- 0.21991 0.22251 0.23876 0.24151 0.27581 Eigenvalues --- 0.30060 0.33003 0.33751 0.33923 0.34264 Eigenvalues --- 0.34795 0.35107 0.35164 0.35234 0.35341 Eigenvalues --- 0.38738 0.41850 0.44058 0.45949 0.48388 Eigenvalues --- 0.48885 0.55011 0.67675 0.740041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.29449598D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15708 -0.13708 -0.01382 -0.00843 0.00225 Iteration 1 RMS(Cart)= 0.00020831 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56049 0.00000 0.00001 -0.00002 -0.00001 2.56048 R2 2.73373 0.00002 -0.00002 0.00000 -0.00002 2.73371 R3 2.05992 0.00000 0.00000 0.00001 0.00001 2.05993 R4 2.76023 -0.00001 0.00000 0.00001 0.00000 2.76023 R5 2.05804 -0.00001 0.00000 -0.00002 -0.00002 2.05802 R6 2.75133 -0.00002 0.00000 0.00012 0.00011 2.75144 R7 2.59353 0.00001 0.00001 -0.00002 -0.00001 2.59352 R8 2.75141 -0.00001 0.00000 0.00001 0.00001 2.75142 R9 2.60118 -0.00006 0.00003 -0.00004 0.00000 2.60117 R10 2.56137 0.00000 0.00001 -0.00003 -0.00002 2.56135 R11 2.06089 -0.00001 -0.00001 -0.00003 -0.00004 2.06085 R12 2.05490 0.00000 0.00000 0.00001 0.00001 2.05491 R13 2.04322 0.00001 0.00000 0.00004 0.00004 2.04326 R14 4.53534 -0.00426 0.00000 0.00000 0.00000 4.53534 R15 2.04697 0.00001 -0.00001 0.00002 0.00001 2.04698 R16 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R17 3.78758 -0.00083 0.00000 0.00000 0.00000 3.78758 R18 2.04977 0.00000 -0.00001 -0.00001 -0.00002 2.04975 R19 2.69637 -0.00003 -0.00005 -0.00005 -0.00010 2.69627 R20 2.75552 0.00002 -0.00005 -0.00001 -0.00006 2.75546 A1 2.10852 0.00001 0.00001 0.00002 0.00002 2.10854 A2 2.12045 0.00000 -0.00003 0.00002 -0.00001 2.12044 A3 2.05422 -0.00001 0.00002 -0.00004 -0.00001 2.05420 A4 2.12193 -0.00002 -0.00001 -0.00001 -0.00002 2.12191 A5 2.11841 0.00002 -0.00002 0.00003 0.00001 2.11842 A6 2.04266 0.00001 0.00004 -0.00003 0.00001 2.04267 A7 2.05064 0.00001 0.00001 -0.00001 0.00000 2.05064 A8 2.10278 0.00007 0.00002 -0.00002 0.00000 2.10278 A9 2.12330 -0.00009 -0.00002 -0.00001 -0.00003 2.12327 A10 2.06501 0.00002 0.00000 -0.00002 -0.00001 2.06500 A11 2.10661 -0.00020 0.00000 -0.00003 -0.00004 2.10658 A12 2.10278 0.00017 -0.00001 0.00006 0.00005 2.10284 A13 2.12313 -0.00003 -0.00002 0.00000 -0.00002 2.12312 A14 2.04398 0.00001 0.00003 -0.00006 -0.00003 2.04395 A15 2.11600 0.00002 -0.00002 0.00006 0.00004 2.11604 A16 2.09665 0.00001 0.00001 0.00002 0.00003 2.09667 A17 2.05983 -0.00001 0.00002 -0.00004 -0.00002 2.05981 A18 2.12671 0.00000 -0.00003 0.00002 -0.00001 2.12670 A19 2.12789 0.00000 -0.00004 0.00000 -0.00004 2.12784 A20 2.15080 0.00000 -0.00004 0.00001 -0.00004 2.15076 A21 1.94990 0.00000 0.00007 0.00002 0.00010 1.95000 A22 2.12667 0.00004 -0.00002 0.00000 -0.00002 2.12665 A23 1.69349 -0.00031 0.00003 -0.00001 0.00002 1.69351 A24 2.15750 -0.00002 -0.00002 0.00001 -0.00001 2.15749 A25 1.70230 0.00024 0.00005 -0.00010 -0.00005 1.70225 A26 1.98157 -0.00001 0.00003 0.00000 0.00003 1.98160 A27 1.48506 0.00001 -0.00001 0.00007 0.00005 1.48512 A28 2.24832 0.00005 0.00018 0.00027 0.00045 2.24877 A29 2.14272 -0.00040 0.00006 0.00000 0.00005 2.14278 D1 -0.02071 -0.00002 0.00000 -0.00013 -0.00013 -0.02084 D2 -3.14117 -0.00003 -0.00002 -0.00016 -0.00018 -3.14135 D3 3.12186 0.00000 -0.00003 -0.00008 -0.00011 3.12175 D4 0.00141 -0.00001 -0.00005 -0.00011 -0.00016 0.00125 D5 0.00461 0.00001 0.00002 -0.00013 -0.00012 0.00450 D6 -3.13521 0.00002 -0.00002 0.00001 -0.00001 -3.13522 D7 -3.13793 -0.00001 0.00005 -0.00019 -0.00014 -3.13806 D8 0.00544 0.00000 0.00001 -0.00004 -0.00004 0.00540 D9 0.00972 0.00000 -0.00002 0.00035 0.00033 0.01005 D10 3.03137 -0.00006 0.00005 0.00003 0.00008 3.03145 D11 3.13105 0.00001 0.00000 0.00038 0.00038 3.13143 D12 -0.13048 -0.00005 0.00007 0.00006 0.00013 -0.13035 D13 0.01607 0.00003 0.00002 -0.00031 -0.00028 0.01579 D14 3.01634 0.00001 -0.00002 -0.00023 -0.00025 3.01609 D15 -3.00408 0.00008 -0.00005 0.00001 -0.00004 -3.00411 D16 -0.00381 0.00005 -0.00009 0.00009 0.00000 -0.00381 D17 0.01355 0.00003 0.00003 0.00017 0.00020 0.01375 D18 2.77705 0.00003 0.00001 0.00027 0.00028 2.77733 D19 3.03012 -0.00003 0.00011 -0.00016 -0.00005 3.03007 D20 -0.48956 -0.00002 0.00008 -0.00006 0.00003 -0.48954 D21 -0.03243 -0.00004 0.00000 0.00006 0.00006 -0.03238 D22 3.12168 -0.00003 0.00004 -0.00001 0.00004 3.12172 D23 -3.03302 0.00001 0.00004 -0.00001 0.00003 -3.03299 D24 0.12109 0.00003 0.00008 -0.00007 0.00001 0.12110 D25 -2.90560 0.00012 0.00002 0.00006 0.00008 -2.90551 D26 -1.10053 0.00021 0.00010 -0.00007 0.00003 -1.10050 D27 0.44864 0.00002 0.00010 0.00001 0.00011 0.44875 D28 0.09161 0.00009 -0.00002 0.00014 0.00011 0.09172 D29 1.89668 0.00018 0.00006 0.00000 0.00006 1.89674 D30 -2.83734 -0.00002 0.00006 0.00008 0.00014 -2.83720 D31 0.02240 0.00002 -0.00002 0.00017 0.00015 0.02255 D32 -3.12103 0.00001 0.00002 0.00002 0.00004 -3.12099 D33 -3.13223 0.00001 -0.00007 0.00023 0.00017 -3.13206 D34 0.00753 0.00000 -0.00002 0.00008 0.00006 0.00759 D35 1.00588 -0.00002 -0.00007 0.00002 -0.00006 1.00583 D36 -3.12100 0.00001 -0.00007 -0.00001 -0.00008 -3.12108 D37 -1.14641 -0.00001 -0.00005 0.00000 -0.00005 -1.14646 D38 1.78698 0.00000 -0.00002 0.00007 0.00005 1.78703 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.487665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4466 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4559 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3724 -DE/DX = 0.0 ! ! R8 R(4,5) 1.456 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3765 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3554 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4 -DE/DX = -0.0043 ! ! R15 R(10,18) 1.0832 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0043 -DE/DX = -0.0008 ! ! R18 R(11,19) 1.0847 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4269 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4582 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8093 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4927 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.698 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5775 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3761 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4933 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4804 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6559 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3163 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.7 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.4806 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6466 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1116 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2378 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1289 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0194 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8516 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.9189 -DE/DX = 0.0 ! ! A20 A(3,10,18) 123.2316 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.7212 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.8491 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.0296 -DE/DX = -0.0003 ! ! A24 A(4,11,19) 123.6157 -DE/DX = 0.0 ! ! A25 A(14,11,17) 97.5345 -DE/DX = 0.0002 ! ! A26 A(14,11,19) 113.5356 -DE/DX = 0.0 ! ! A27 A(17,11,19) 85.0879 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.8194 -DE/DX = 0.0001 ! ! A29 A(11,17,15) 122.769 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -1.1868 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9755 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8694 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0807 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2643 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6343 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3116 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5571 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6848 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.396 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.4762 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.921 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.8236 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1209 -DE/DX = 0.0001 ! ! D16 D(10,3,4,11) -0.2182 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 0.7764 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 159.1133 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 173.6132 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -28.0499 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.8582 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.8592 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -173.7792 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.9382 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4785 -DE/DX = 0.0001 ! ! D26 D(3,4,11,17) -63.0557 -DE/DX = 0.0002 ! ! D27 D(3,4,11,19) 25.7051 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.2487 -DE/DX = 0.0001 ! ! D29 D(5,4,11,17) 108.6715 -DE/DX = 0.0002 ! ! D30 D(5,4,11,19) -162.5677 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.2835 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8219 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4634 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4312 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 57.6328 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -178.8202 -DE/DX = 0.0 ! ! D37 D(19,11,17,15) -65.6842 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 102.3867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147414 -0.754301 -0.006858 2 6 0 -0.033130 -1.307613 0.362013 3 6 0 -1.147590 -0.489085 0.832635 4 6 0 -0.949491 0.952521 0.880484 5 6 0 0.330582 1.488726 0.440279 6 6 0 1.337130 0.679381 0.029209 7 1 0 -2.550057 -2.114592 0.944797 8 1 0 1.984280 -1.367894 -0.340625 9 1 0 -0.185904 -2.385663 0.338811 10 6 0 -2.373102 -1.056253 1.077638 11 6 0 -1.997179 1.796577 1.171393 12 1 0 0.450941 2.572326 0.466343 13 1 0 2.300844 1.075139 -0.282374 14 1 0 -1.933612 2.866228 1.004498 15 16 0 -3.569742 -0.008473 -0.719641 16 8 0 -4.853750 -0.593836 -0.508478 17 8 0 -3.123872 1.348093 -0.424431 18 1 0 -3.120321 -0.602004 1.716904 19 1 0 -2.864695 1.499393 1.750747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354955 0.000000 3 C 2.458074 1.460649 0.000000 4 C 2.845633 2.493339 1.455940 0.000000 5 C 2.428645 2.820980 2.500134 1.455981 0.000000 6 C 1.446629 2.436497 2.860880 2.455180 1.355418 7 H 4.053065 2.706617 2.149831 3.460222 4.640746 8 H 1.090065 2.137119 3.457955 3.934774 3.391874 9 H 2.135080 1.089068 2.183050 3.466979 3.909980 10 C 3.696125 2.459831 1.372438 2.469962 3.767366 11 C 4.217075 3.761460 2.461871 1.376484 2.459221 12 H 3.431537 3.911412 3.472996 2.180937 1.090575 13 H 2.180174 3.397084 3.947371 3.454265 2.138975 14 H 4.860431 4.630936 3.450433 2.155492 2.709691 15 S 4.828652 3.919868 2.916739 3.217083 4.335844 16 O 6.024230 4.950314 3.942738 4.423084 5.666966 17 O 4.778945 4.150175 2.976765 2.566556 3.563811 18 H 4.605227 3.444469 2.164798 2.797973 4.231980 19 H 4.925986 4.222041 2.783060 2.173577 3.453583 6 7 8 9 10 6 C 0.000000 7 H 4.873891 0.000000 8 H 2.178742 4.771801 0.000000 9 H 3.436565 2.455589 2.491422 0.000000 10 C 4.228173 1.081223 4.592969 2.664025 0.000000 11 C 3.697341 3.956547 5.305855 4.633037 2.879018 12 H 2.135336 5.585885 4.304377 5.000349 4.638478 13 H 1.087407 5.933935 2.464146 4.306615 5.313966 14 H 4.053547 5.019177 5.923430 5.574942 3.947702 15 S 5.011118 2.871558 5.730518 4.268689 2.400000 16 O 6.343278 3.119568 6.883749 5.071225 2.980471 17 O 4.533597 3.767524 5.785916 4.811977 2.932703 18 H 4.935497 1.791444 5.556704 3.700186 1.083208 19 H 4.614265 3.716106 6.008971 4.925763 2.688134 11 12 13 14 15 11 C 0.000000 12 H 2.663113 0.000000 13 H 4.594226 2.494853 0.000000 14 H 1.084457 2.462129 4.774375 0.000000 15 S 3.050765 4.922700 5.985749 3.730078 0.000000 16 O 4.086078 6.254167 7.350157 4.773714 1.426855 17 O 2.004302 3.882204 5.433436 2.400685 1.458157 18 H 2.704111 4.939047 6.016556 3.734224 2.547746 19 H 1.084690 3.714070 5.567438 1.814398 2.978853 16 17 18 19 16 O 0.000000 17 O 2.602044 0.000000 18 H 2.820845 2.896240 0.000000 19 H 3.666339 2.195783 2.117158 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 2.746374 -1.094804 -0.469119 2 6 0 1.604836 -1.548733 0.102496 3 6 0 0.601315 -0.632855 0.638786 4 6 0 0.865589 0.794475 0.526321 5 6 0 2.095133 1.219792 -0.127291 6 6 0 3.000401 0.324091 -0.591367 7 1 0 -0.840855 -2.163272 1.085712 8 1 0 3.502666 -1.779817 -0.852552 9 1 0 1.404345 -2.614771 0.199628 10 6 0 -0.602271 -1.108745 1.095401 11 6 0 -0.095353 1.716636 0.874052 12 1 0 2.264173 2.293377 -0.217817 13 1 0 3.928448 0.638112 -1.063142 14 1 0 -0.009521 2.762879 0.601917 15 16 0 -1.987678 -0.155212 -0.616738 16 8 0 -3.254565 -0.648900 -0.184086 17 8 0 -1.447980 1.195181 -0.510041 18 1 0 -1.234852 -0.560911 1.783193 19 1 0 -0.887335 1.518409 1.588211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153990 0.6904702 0.5923872 ********************************************************************** 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 -- -1.17043 -1.10102 -1.08263 -1.01657 -0.99021 Alpha occ. eigenvalues -- -0.90391 -0.84755 -0.77477 -0.75055 -0.71701 Alpha occ. eigenvalues -- -0.63541 -0.61218 -0.59181 -0.56562 -0.54696 Alpha occ. eigenvalues -- -0.54126 -0.52939 -0.51825 -0.51247 -0.49643 Alpha occ. eigenvalues -- -0.48085 -0.45681 -0.44753 -0.43499 -0.42972 Alpha occ. eigenvalues -- -0.39926 -0.37766 -0.34511 -0.31039 Alpha virt. eigenvalues -- -0.03521 -0.01743 0.02055 0.03127 0.04156 Alpha virt. eigenvalues -- 0.08918 0.09995 0.14101 0.14233 0.15920 Alpha virt. eigenvalues -- 0.16791 0.18100 0.18662 0.19129 0.20455 Alpha virt. eigenvalues -- 0.20631 0.20964 0.21162 0.21434 0.22155 Alpha virt. eigenvalues -- 0.22335 0.22476 0.23716 0.27461 0.28421 Alpha virt. eigenvalues -- 0.28977 0.29571 0.32654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161471 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225850 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859578 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840033 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.068251 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846028 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853238 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808696 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624948 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823925 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.855514 Mulliken charges: 1 1 C -0.055241 2 C -0.260567 3 C 0.206813 4 C -0.161471 5 C -0.064491 6 C -0.225850 7 H 0.175166 8 H 0.140422 9 H 0.159967 10 C -0.547516 11 C -0.068251 12 H 0.141684 13 H 0.153972 14 H 0.146762 15 S 1.191304 16 O -0.624948 17 O -0.628317 18 H 0.176075 19 H 0.144486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085182 2 C -0.100600 3 C 0.206813 4 C -0.161471 5 C 0.077192 6 C -0.071878 10 C -0.196275 11 C 0.222997 15 S 1.191304 16 O -0.624948 17 O -0.628317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4884 Y= 0.7130 Z= -0.5270 Tot= 2.6416 N-N= 3.374487069492D+02 E-N=-6.034185788765D+02 KE=-3.431246151482D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,1.1474140495,-0.7543011023,-0.006858 0509|C,-0.0331299443,-1.3076134363,0.362012656|C,-1.1475895668,-0.4890 846155,0.8326350804|C,-0.9494907723,0.9525213686,0.8804835016|C,0.3305 815485,1.4887261704,0.4402793393|C,1.3371297366,0.6793807483,0.0292091 268|H,-2.5500574512,-2.1145923848,0.9447971017|H,1.9842799611,-1.36789 42617,-0.3406251429|H,-0.1859042503,-2.3856625548,0.3388114118|C,-2.37 31017862,-1.056252584,1.0776381979|C,-1.9971793896,1.7965767179,1.1713 928786|H,0.4509405113,2.5723261664,0.4663434934|H,2.3008438973,1.07513 90621,-0.2823740032|H,-1.9336121726,2.8662277094,1.0044983077|S,-3.569 7417376,-0.0084734384,-0.7196407641|O,-4.8537500151,-0.5938360121,-0.5 084777194|O,-3.1238716662,1.3480932645,-0.4244311936|H,-3.1203208563,- 0.6020039538,1.7169041337|H,-2.8646953358,1.4993931262,1.7507465552||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0035562|RMSD=5.290e-009|RMSF=8 .350e-004|Dipole=0.9809445,0.3401428,-0.0465287|PG=C01 [X(C8H8O2S1)]|| @ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:59:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1474140495,-0.7543011023,-0.0068580509 C,0,-0.0331299443,-1.3076134363,0.362012656 C,0,-1.1475895668,-0.4890846155,0.8326350804 C,0,-0.9494907723,0.9525213686,0.8804835016 C,0,0.3305815485,1.4887261704,0.4402793393 C,0,1.3371297366,0.6793807483,0.0292091268 H,0,-2.5500574512,-2.1145923848,0.9447971017 H,0,1.9842799611,-1.3678942617,-0.3406251429 H,0,-0.1859042503,-2.3856625548,0.3388114118 C,0,-2.3731017862,-1.056252584,1.0776381979 C,0,-1.9971793896,1.7965767179,1.1713928786 H,0,0.4509405113,2.5723261664,0.4663434934 H,0,2.3008438973,1.0751390621,-0.2823740032 H,0,-1.9336121726,2.8662277094,1.0044983077 S,0,-3.5697417376,-0.0084734384,-0.7196407641 O,0,-4.8537500151,-0.5938360121,-0.5084777194 O,0,-3.1238716662,1.3480932645,-0.4244311936 H,0,-3.1203208563,-0.6020039538,1.7169041337 H,0,-2.8646953358,1.4993931262,1.7507465552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4466 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3724 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3765 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4 frozen, calculate D2E/DX2 analyt! ! R15 R(10,18) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.0043 frozen, calculate D2E/DX2 analyt! ! R18 R(11,19) 1.0847 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4269 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4582 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8093 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4927 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.698 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5775 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3761 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.036 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4933 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4804 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6559 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3163 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4806 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6466 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1116 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2378 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1289 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0194 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8516 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9189 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.2316 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.7212 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8491 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.0296 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.6157 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 97.5345 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.5356 calculate D2E/DX2 analytically ! ! A27 A(17,11,19) 85.0879 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8194 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 122.769 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1868 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9755 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8694 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0807 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2643 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6343 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7899 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3116 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5571 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6848 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.396 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4762 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.921 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8236 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1209 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2182 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.7764 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 159.1133 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 173.6132 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -28.0499 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8582 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8592 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7792 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9382 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4785 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -63.0557 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 25.7051 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2487 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 108.6715 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -162.5677 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2835 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8219 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4634 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4312 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 57.6328 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -178.8202 calculate D2E/DX2 analytically ! ! D37 D(19,11,17,15) -65.6842 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 102.3867 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 1.147414 -0.754301 -0.006858 2 6 0 -0.033130 -1.307613 0.362013 3 6 0 -1.147590 -0.489085 0.832635 4 6 0 -0.949491 0.952521 0.880484 5 6 0 0.330582 1.488726 0.440279 6 6 0 1.337130 0.679381 0.029209 7 1 0 -2.550057 -2.114592 0.944797 8 1 0 1.984280 -1.367894 -0.340625 9 1 0 -0.185904 -2.385663 0.338811 10 6 0 -2.373102 -1.056253 1.077638 11 6 0 -1.997179 1.796577 1.171393 12 1 0 0.450941 2.572326 0.466343 13 1 0 2.300844 1.075139 -0.282374 14 1 0 -1.933612 2.866228 1.004498 15 16 0 -3.569742 -0.008473 -0.719641 16 8 0 -4.853750 -0.593836 -0.508478 17 8 0 -3.123872 1.348093 -0.424431 18 1 0 -3.120321 -0.602004 1.716904 19 1 0 -2.864695 1.499393 1.750747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354955 0.000000 3 C 2.458074 1.460649 0.000000 4 C 2.845633 2.493339 1.455940 0.000000 5 C 2.428645 2.820980 2.500134 1.455981 0.000000 6 C 1.446629 2.436497 2.860880 2.455180 1.355418 7 H 4.053065 2.706617 2.149831 3.460222 4.640746 8 H 1.090065 2.137119 3.457955 3.934774 3.391874 9 H 2.135080 1.089068 2.183050 3.466979 3.909980 10 C 3.696125 2.459831 1.372438 2.469962 3.767366 11 C 4.217075 3.761460 2.461871 1.376484 2.459221 12 H 3.431537 3.911412 3.472996 2.180937 1.090575 13 H 2.180174 3.397084 3.947371 3.454265 2.138975 14 H 4.860431 4.630936 3.450433 2.155492 2.709691 15 S 4.828652 3.919868 2.916739 3.217083 4.335844 16 O 6.024230 4.950314 3.942738 4.423084 5.666966 17 O 4.778945 4.150175 2.976765 2.566556 3.563811 18 H 4.605227 3.444469 2.164798 2.797973 4.231980 19 H 4.925986 4.222041 2.783060 2.173577 3.453583 6 7 8 9 10 6 C 0.000000 7 H 4.873891 0.000000 8 H 2.178742 4.771801 0.000000 9 H 3.436565 2.455589 2.491422 0.000000 10 C 4.228173 1.081223 4.592969 2.664025 0.000000 11 C 3.697341 3.956547 5.305855 4.633037 2.879018 12 H 2.135336 5.585885 4.304377 5.000349 4.638478 13 H 1.087407 5.933935 2.464146 4.306615 5.313966 14 H 4.053547 5.019177 5.923430 5.574942 3.947702 15 S 5.011118 2.871558 5.730518 4.268689 2.400000 16 O 6.343278 3.119568 6.883749 5.071225 2.980471 17 O 4.533597 3.767524 5.785916 4.811977 2.932703 18 H 4.935497 1.791444 5.556704 3.700186 1.083208 19 H 4.614265 3.716106 6.008971 4.925763 2.688134 11 12 13 14 15 11 C 0.000000 12 H 2.663113 0.000000 13 H 4.594226 2.494853 0.000000 14 H 1.084457 2.462129 4.774375 0.000000 15 S 3.050765 4.922700 5.985749 3.730078 0.000000 16 O 4.086078 6.254167 7.350157 4.773714 1.426855 17 O 2.004302 3.882204 5.433436 2.400685 1.458157 18 H 2.704111 4.939047 6.016556 3.734224 2.547746 19 H 1.084690 3.714070 5.567438 1.814398 2.978853 16 17 18 19 16 O 0.000000 17 O 2.602044 0.000000 18 H 2.820845 2.896240 0.000000 19 H 3.666339 2.195783 2.117158 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 2.746374 -1.094804 -0.469119 2 6 0 1.604836 -1.548733 0.102496 3 6 0 0.601315 -0.632855 0.638786 4 6 0 0.865589 0.794475 0.526321 5 6 0 2.095133 1.219792 -0.127291 6 6 0 3.000401 0.324091 -0.591367 7 1 0 -0.840855 -2.163272 1.085712 8 1 0 3.502666 -1.779817 -0.852552 9 1 0 1.404345 -2.614771 0.199628 10 6 0 -0.602271 -1.108745 1.095401 11 6 0 -0.095353 1.716636 0.874052 12 1 0 2.264173 2.293377 -0.217817 13 1 0 3.928448 0.638112 -1.063142 14 1 0 -0.009521 2.762879 0.601917 15 16 0 -1.987678 -0.155212 -0.616738 16 8 0 -3.254565 -0.648900 -0.184086 17 8 0 -1.447980 1.195181 -0.510041 18 1 0 -1.234852 -0.560911 1.783193 19 1 0 -0.887335 1.518409 1.588211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153990 0.6904702 0.5923872 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 337.4487069492 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355616743065E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9999 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=3.27D-01 Max=5.27D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=6.66D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.64D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.65D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.38D-04 Max=4.18D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.25D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.83D-05 Max=3.44D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.87D-06 Max=1.14D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.46D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.94D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.02D-07 Max=8.21D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.94D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.91D-09 Max=4.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.96 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 -- -1.17043 -1.10102 -1.08263 -1.01657 -0.99021 Alpha occ. eigenvalues -- -0.90391 -0.84755 -0.77477 -0.75055 -0.71701 Alpha occ. eigenvalues -- -0.63541 -0.61218 -0.59181 -0.56562 -0.54696 Alpha occ. eigenvalues -- -0.54126 -0.52939 -0.51825 -0.51247 -0.49643 Alpha occ. eigenvalues -- -0.48085 -0.45681 -0.44753 -0.43499 -0.42972 Alpha occ. eigenvalues -- -0.39926 -0.37766 -0.34511 -0.31039 Alpha virt. eigenvalues -- -0.03521 -0.01743 0.02055 0.03127 0.04156 Alpha virt. eigenvalues -- 0.08918 0.09995 0.14101 0.14233 0.15920 Alpha virt. eigenvalues -- 0.16791 0.18100 0.18662 0.19129 0.20455 Alpha virt. eigenvalues -- 0.20631 0.20964 0.21162 0.21434 0.22155 Alpha virt. eigenvalues -- 0.22335 0.22476 0.23716 0.27461 0.28421 Alpha virt. eigenvalues -- 0.28977 0.29571 0.32654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161471 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225850 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859578 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840033 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.068251 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858316 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846028 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853238 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808696 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624948 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823925 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.855514 Mulliken charges: 1 1 C -0.055241 2 C -0.260567 3 C 0.206812 4 C -0.161471 5 C -0.064491 6 C -0.225850 7 H 0.175166 8 H 0.140422 9 H 0.159967 10 C -0.547516 11 C -0.068251 12 H 0.141684 13 H 0.153972 14 H 0.146762 15 S 1.191304 16 O -0.624948 17 O -0.628317 18 H 0.176075 19 H 0.144486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085182 2 C -0.100600 3 C 0.206812 4 C -0.161471 5 C 0.077192 6 C -0.071878 10 C -0.196275 11 C 0.222997 15 S 1.191304 16 O -0.624948 17 O -0.628317 APT charges: 1 1 C 0.120269 2 C -0.405951 3 C 0.495728 4 C -0.473585 5 C 0.061219 6 C -0.455956 7 H 0.222536 8 H 0.171505 9 H 0.184003 10 C -0.871944 11 C 0.096870 12 H 0.158632 13 H 0.201509 14 H 0.180357 15 S 1.396718 16 O -0.835405 17 O -0.551356 18 H 0.180510 19 H 0.124328 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291774 2 C -0.221948 3 C 0.495728 4 C -0.473585 5 C 0.219851 6 C -0.254447 10 C -0.468897 11 C 0.401554 15 S 1.396718 16 O -0.835405 17 O -0.551356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4884 Y= 0.7130 Z= -0.5270 Tot= 2.6416 N-N= 3.374487069492D+02 E-N=-6.034185788847D+02 KE=-3.431246151535D+01 Exact polarizability: 162.440 9.546 116.382 -16.096 -0.929 48.052 Approx polarizability: 129.809 15.557 106.913 -17.366 -1.713 38.738 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 --- -415.8220 -0.1408 -0.0266 -0.0085 3.4737 14.2272 Low frequencies --- 21.6668 68.7485 98.4197 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 73.1044944 34.3827118 41.7132471 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 -- -415.8220 68.7014 98.3333 Red. masses -- 8.0164 7.6691 5.2148 Frc consts -- 0.8167 0.0213 0.0297 IR Inten -- 31.0840 2.9991 1.4203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.12 0.05 0.05 0.21 -0.01 0.21 2 6 0.02 -0.02 -0.02 0.05 0.01 -0.13 0.19 -0.04 0.14 3 6 -0.01 -0.04 0.06 0.01 -0.03 -0.12 0.06 -0.06 -0.06 4 6 0.01 0.06 0.07 0.00 -0.02 -0.04 0.00 -0.05 -0.11 5 6 0.05 0.01 -0.02 0.09 0.03 0.15 -0.04 -0.03 -0.18 6 6 0.00 0.02 -0.02 0.16 0.06 0.21 0.07 0.00 -0.01 7 1 0.16 -0.08 0.26 0.04 -0.07 -0.19 0.07 -0.09 -0.16 8 1 0.01 0.00 -0.02 0.15 0.08 0.06 0.33 0.01 0.41 9 1 0.01 -0.02 -0.03 0.02 0.01 -0.27 0.27 -0.04 0.27 10 6 0.21 -0.10 0.27 0.02 -0.07 -0.14 0.04 -0.08 -0.13 11 6 0.34 0.10 0.32 -0.04 -0.04 -0.11 0.02 -0.07 -0.01 12 1 0.04 0.01 -0.03 0.10 0.04 0.25 -0.16 -0.02 -0.35 13 1 0.01 -0.02 -0.04 0.23 0.10 0.38 0.05 0.02 -0.03 14 1 0.34 0.12 0.43 -0.03 -0.03 -0.08 -0.01 -0.06 0.01 15 16 -0.11 0.05 -0.12 -0.13 -0.06 0.00 -0.12 0.10 0.00 16 8 -0.02 -0.04 -0.02 -0.12 0.22 0.35 -0.09 0.00 -0.03 17 8 -0.25 -0.07 -0.26 0.04 -0.11 -0.24 -0.13 0.09 0.15 18 1 -0.06 0.04 -0.10 0.03 -0.12 -0.09 0.00 -0.10 -0.16 19 1 -0.05 0.02 -0.15 -0.11 -0.06 -0.20 0.11 -0.09 0.08 4 5 6 A A A Frequencies -- 111.1569 156.9288 214.1924 Red. masses -- 5.5778 12.4653 5.3350 Frc consts -- 0.0406 0.1809 0.1442 IR Inten -- 3.7093 6.4738 48.7220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.04 0.05 -0.09 -0.02 -0.01 0.05 2 6 -0.11 0.02 -0.15 0.07 0.05 -0.04 -0.02 0.05 0.10 3 6 -0.02 0.08 -0.11 0.10 0.03 0.05 -0.04 0.09 -0.05 4 6 0.06 0.06 -0.08 0.10 0.03 0.01 0.09 0.08 0.08 5 6 0.18 -0.01 0.08 0.11 0.04 0.03 0.06 0.03 -0.02 6 6 0.17 -0.07 0.17 0.09 0.05 -0.02 -0.03 -0.02 -0.11 7 1 -0.08 0.15 -0.02 0.16 0.03 0.23 -0.19 0.13 -0.42 8 1 -0.04 -0.10 0.00 0.00 0.05 -0.18 0.00 -0.05 0.15 9 1 -0.24 0.03 -0.30 0.06 0.05 -0.08 0.00 0.06 0.23 10 6 -0.03 0.14 -0.05 0.12 0.04 0.15 -0.18 0.13 -0.32 11 6 0.09 0.11 -0.11 0.06 0.02 -0.06 0.18 0.10 0.22 12 1 0.28 -0.03 0.16 0.13 0.04 0.09 0.09 0.02 -0.06 13 1 0.28 -0.13 0.35 0.09 0.05 -0.01 -0.09 -0.07 -0.27 14 1 0.12 0.09 -0.17 0.02 0.00 -0.15 0.19 0.11 0.29 15 16 -0.06 0.00 0.06 -0.11 -0.13 0.17 0.00 -0.12 -0.03 16 8 0.02 -0.27 -0.05 -0.46 0.23 -0.47 -0.05 0.01 0.05 17 8 -0.19 0.05 0.11 0.11 -0.22 0.10 0.02 -0.13 0.05 18 1 0.06 0.17 0.02 0.18 0.08 0.17 -0.15 0.06 -0.23 19 1 0.10 0.16 -0.09 0.10 0.05 0.00 0.10 0.04 0.11 7 8 9 A A A Frequencies -- 242.1738 292.6426 301.0661 Red. masses -- 3.8731 10.1669 10.8178 Frc consts -- 0.1338 0.5130 0.5777 IR Inten -- 15.3688 41.8161 93.5496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.02 0.06 0.00 -0.03 -0.05 2 6 0.12 0.00 0.18 0.01 -0.01 0.01 0.06 -0.03 0.07 3 6 0.09 0.00 0.13 -0.05 -0.04 -0.05 0.01 -0.04 0.00 4 6 0.08 -0.01 0.11 -0.03 -0.03 0.06 -0.05 -0.02 0.01 5 6 0.12 -0.01 0.19 -0.05 -0.01 0.01 0.02 -0.04 0.09 6 6 -0.03 -0.01 -0.12 -0.06 0.02 -0.05 -0.03 -0.02 -0.03 7 1 0.01 0.00 -0.15 -0.09 -0.10 -0.44 0.06 -0.15 -0.28 8 1 -0.14 -0.01 -0.34 0.10 0.04 0.17 -0.01 -0.01 -0.10 9 1 0.22 0.00 0.37 0.06 -0.01 0.04 0.13 -0.03 0.19 10 6 0.01 0.00 -0.06 -0.08 -0.10 -0.17 -0.01 -0.13 -0.14 11 6 -0.04 -0.01 -0.14 0.06 0.05 0.03 0.02 0.06 -0.07 12 1 0.24 -0.01 0.43 -0.09 0.00 -0.02 0.08 -0.03 0.22 13 1 -0.09 0.00 -0.24 -0.13 0.05 -0.16 -0.06 0.01 -0.07 14 1 -0.05 -0.05 -0.27 0.23 0.06 0.11 0.11 0.04 -0.11 15 16 -0.10 0.05 -0.05 -0.04 0.14 0.32 0.25 -0.14 0.16 16 8 -0.02 -0.08 0.03 0.00 -0.26 -0.14 -0.01 0.25 -0.07 17 8 -0.03 0.03 -0.01 0.20 0.05 -0.41 -0.50 0.22 -0.13 18 1 -0.06 -0.03 -0.11 -0.01 -0.28 0.04 -0.01 -0.28 0.00 19 1 -0.05 0.06 -0.13 -0.09 0.12 -0.14 -0.15 0.14 -0.24 10 11 12 A A A Frequencies -- 351.1671 420.7134 439.3830 Red. masses -- 2.7389 2.6800 2.5470 Frc consts -- 0.1990 0.2795 0.2897 IR Inten -- 16.3027 4.9361 6.3522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.06 -0.10 -0.05 0.08 -0.05 0.16 2 6 0.04 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.02 -0.04 0.05 0.15 0.02 0.01 0.06 -0.03 4 6 0.05 -0.02 -0.02 -0.01 0.16 -0.05 0.06 0.07 0.13 5 6 0.04 0.01 0.01 0.05 0.01 -0.07 0.06 -0.01 0.08 6 6 0.02 0.00 -0.03 0.03 -0.10 0.07 -0.08 -0.05 -0.14 7 1 -0.22 0.28 0.21 0.36 -0.14 -0.21 0.12 -0.03 -0.08 8 1 0.05 0.00 -0.01 -0.18 -0.15 -0.18 0.24 -0.07 0.51 9 1 0.05 -0.03 0.03 -0.13 0.06 0.14 -0.20 0.03 -0.24 10 6 -0.03 0.23 0.02 0.12 -0.08 -0.06 0.08 -0.02 0.03 11 6 -0.09 -0.21 0.10 -0.14 -0.02 0.08 -0.09 -0.01 -0.04 12 1 0.05 0.01 0.04 0.14 -0.01 -0.14 0.12 -0.02 0.06 13 1 0.01 -0.01 -0.05 0.12 -0.17 0.20 -0.25 -0.06 -0.50 14 1 -0.26 -0.14 0.33 -0.36 0.03 0.25 -0.15 -0.01 -0.06 15 16 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.06 0.05 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.01 18 1 0.14 0.45 0.02 -0.05 -0.32 -0.04 0.10 -0.13 0.12 19 1 -0.07 -0.49 0.07 -0.06 -0.30 0.11 -0.11 -0.05 -0.07 13 14 15 A A A Frequencies -- 450.8479 491.5460 558.9960 Red. masses -- 2.8779 4.8293 6.7573 Frc consts -- 0.3447 0.6875 1.2441 IR Inten -- 10.0758 0.2317 1.4617 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.12 -0.16 -0.08 0.25 -0.03 -0.14 2 6 -0.02 0.01 -0.08 0.14 -0.14 -0.05 0.11 0.33 -0.04 3 6 0.11 -0.01 0.22 0.17 -0.01 -0.11 -0.15 0.05 0.05 4 6 0.10 -0.02 0.21 -0.16 0.07 0.08 -0.16 0.01 0.06 5 6 -0.07 -0.02 -0.13 -0.17 -0.06 0.07 -0.02 -0.35 0.01 6 6 0.05 0.00 0.07 -0.17 -0.09 0.11 0.24 -0.08 -0.12 7 1 -0.12 0.06 -0.28 -0.03 0.19 0.08 -0.13 -0.01 0.12 8 1 -0.08 0.00 -0.20 0.18 -0.02 -0.16 0.10 -0.22 -0.05 9 1 -0.19 0.01 -0.43 0.06 -0.12 0.02 0.13 0.31 0.02 10 6 -0.03 0.04 -0.06 0.14 0.15 -0.08 -0.14 -0.01 0.09 11 6 0.00 -0.03 -0.02 -0.08 0.20 0.05 -0.12 0.08 0.09 12 1 -0.29 -0.02 -0.53 -0.08 -0.08 0.01 -0.01 -0.33 0.04 13 1 0.05 0.02 0.08 -0.18 0.07 0.16 0.17 0.17 -0.06 14 1 -0.08 -0.08 -0.27 0.11 0.17 -0.05 -0.07 0.09 0.14 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.05 0.02 -0.04 0.03 -0.02 0.01 0.01 0.01 -0.01 18 1 -0.02 -0.03 0.01 0.27 0.37 -0.12 -0.14 -0.01 0.10 19 1 0.02 0.07 0.03 -0.15 0.41 0.02 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 709.9054 722.6780 749.8199 Red. masses -- 2.3041 1.1989 1.0990 Frc consts -- 0.6842 0.3689 0.3640 IR Inten -- 2.3698 25.4582 5.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 -0.01 -0.02 0.01 0.00 0.02 0.01 -0.01 0.01 3 6 0.10 -0.02 0.21 -0.03 0.01 -0.06 0.02 0.00 0.03 4 6 -0.10 -0.01 -0.19 0.03 0.01 0.07 -0.02 0.00 -0.04 5 6 0.01 -0.01 0.04 0.01 0.00 0.01 0.01 0.00 0.00 6 6 -0.03 0.00 -0.05 0.02 0.00 0.02 0.01 0.00 0.01 7 1 0.13 -0.03 0.19 0.26 -0.09 0.55 -0.16 0.06 -0.34 8 1 0.00 0.01 -0.04 -0.10 0.00 -0.17 -0.04 0.00 -0.09 9 1 -0.26 -0.01 -0.57 -0.05 0.00 -0.08 -0.03 -0.01 -0.07 10 6 -0.02 0.01 -0.07 0.00 -0.02 -0.04 0.00 0.02 0.02 11 6 0.01 0.02 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.05 12 1 0.14 0.00 0.30 -0.13 0.00 -0.28 -0.05 0.00 -0.10 13 1 -0.09 0.01 -0.17 -0.07 -0.01 -0.17 -0.04 0.00 -0.10 14 1 0.00 0.05 0.14 0.16 0.04 0.22 0.34 0.12 0.53 15 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 0.03 18 1 -0.31 0.09 -0.39 -0.25 0.17 -0.40 0.17 -0.11 0.26 19 1 0.07 -0.05 0.07 -0.22 -0.04 -0.26 -0.33 -0.10 -0.42 19 20 21 A A A Frequencies -- 813.7320 823.0238 849.8934 Red. masses -- 1.2819 5.3731 3.0212 Frc consts -- 0.5001 2.1444 1.2857 IR Inten -- 45.2425 4.4143 58.9288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.22 0.21 0.13 0.03 -0.03 -0.01 2 6 0.03 0.01 0.05 -0.09 -0.19 0.06 0.05 -0.10 -0.03 3 6 -0.03 0.00 -0.06 0.09 -0.04 -0.07 -0.06 -0.09 0.02 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.02 0.11 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.00 0.09 0.08 -0.04 6 6 0.01 -0.01 0.06 0.29 0.10 -0.13 0.05 0.01 -0.01 7 1 -0.07 0.00 -0.08 -0.01 0.06 -0.03 -0.54 0.06 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.11 0.01 0.07 0.04 -0.08 9 1 -0.12 0.01 -0.22 0.01 -0.21 -0.11 0.13 -0.11 -0.02 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.08 -0.06 0.03 11 6 0.02 0.01 0.02 -0.11 0.09 0.08 -0.06 0.07 -0.01 12 1 -0.13 0.01 -0.27 -0.12 -0.18 0.01 0.11 0.06 -0.14 13 1 -0.29 0.00 -0.52 0.21 -0.02 -0.29 0.03 -0.08 -0.11 14 1 -0.13 -0.02 -0.15 -0.08 0.06 -0.08 -0.51 0.06 -0.13 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.07 0.04 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.12 0.06 -0.03 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.06 -0.20 0.03 18 1 0.13 -0.06 0.19 0.33 0.18 -0.01 -0.11 0.20 -0.18 19 1 0.20 0.00 0.22 -0.09 0.26 0.15 -0.17 -0.15 -0.16 22 23 24 A A A Frequencies -- 883.1106 896.9830 945.0881 Red. masses -- 4.6926 1.5076 1.5363 Frc consts -- 2.1562 0.7147 0.8085 IR Inten -- 45.2369 4.9306 6.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 -0.03 0.00 -0.06 -0.04 0.02 -0.01 2 6 -0.07 0.17 0.03 -0.05 -0.02 -0.11 -0.03 0.10 0.03 3 6 0.03 0.10 -0.05 0.03 0.00 0.08 0.03 -0.02 0.02 4 6 -0.03 -0.11 -0.05 -0.03 0.00 -0.06 0.01 0.00 -0.01 5 6 -0.11 -0.14 0.07 0.03 -0.01 0.08 -0.03 -0.04 0.05 6 6 -0.03 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.00 7 1 0.24 0.09 -0.33 0.09 -0.01 -0.04 -0.41 0.04 0.19 8 1 -0.19 -0.09 -0.02 0.18 0.02 0.32 -0.02 -0.06 0.18 9 1 -0.14 0.19 0.16 0.31 -0.03 0.54 -0.08 0.09 -0.02 10 6 0.14 0.12 -0.05 -0.01 0.02 0.00 0.05 -0.11 -0.06 11 6 0.09 -0.16 -0.03 0.01 0.02 0.00 0.06 0.05 -0.06 12 1 -0.25 -0.11 0.08 -0.23 -0.01 -0.41 -0.10 -0.04 -0.12 13 1 -0.19 0.14 -0.14 -0.18 0.02 -0.34 0.00 0.03 0.11 14 1 0.16 -0.24 -0.33 -0.05 0.03 0.06 -0.25 0.11 0.19 15 16 -0.01 0.08 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.15 0.08 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 -0.09 -0.24 0.02 0.01 0.02 0.00 0.00 0.01 0.00 18 1 -0.04 0.03 -0.17 -0.16 -0.05 -0.09 0.44 0.41 -0.05 19 1 -0.05 -0.01 -0.16 0.07 -0.05 0.06 0.19 -0.38 0.02 25 26 27 A A A Frequencies -- 956.1309 962.4735 985.2098 Red. masses -- 1.5419 1.5151 1.6785 Frc consts -- 0.8305 0.8269 0.9599 IR Inten -- 3.0231 1.1814 3.4324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.02 0.08 -0.08 -0.09 -0.05 -0.09 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.06 0.02 0.00 0.06 0.06 0.00 0.11 7 1 -0.31 0.03 0.12 0.04 0.00 -0.02 0.07 -0.01 0.03 8 1 -0.10 -0.11 -0.02 -0.15 0.05 -0.34 0.30 0.02 0.57 9 1 0.04 0.08 0.24 0.19 -0.02 0.31 -0.18 -0.01 -0.38 10 6 0.03 -0.08 -0.03 0.00 0.01 0.01 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.06 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.22 0.06 0.19 0.23 -0.04 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.14 -0.29 -0.17 0.08 -0.26 -0.23 0.02 -0.43 14 1 0.33 -0.13 -0.19 -0.22 0.10 0.18 -0.04 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 18 1 0.25 0.29 -0.08 -0.08 -0.02 -0.05 0.02 -0.06 0.08 19 1 -0.22 0.42 -0.03 0.10 -0.33 -0.05 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1031.5937 1066.5466 1107.6028 Red. masses -- 1.3696 1.2906 1.7847 Frc consts -- 0.8587 0.8650 1.2900 IR Inten -- 120.0755 23.3009 3.8947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 -0.01 0.05 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.32 -0.10 0.55 0.08 -0.01 0.07 0.05 0.00 -0.04 8 1 0.00 0.02 -0.04 0.00 0.01 0.00 0.06 0.28 -0.03 9 1 0.07 -0.02 0.08 0.01 0.00 -0.01 0.54 -0.05 -0.28 10 6 -0.08 0.01 -0.09 -0.01 0.01 -0.02 0.00 0.02 0.01 11 6 -0.01 0.02 0.01 0.08 0.00 0.08 -0.01 -0.01 0.01 12 1 0.03 0.01 0.00 -0.03 -0.01 -0.02 0.49 -0.16 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.01 -0.03 -0.33 0.01 14 1 0.02 0.03 0.06 -0.38 -0.10 -0.48 0.05 -0.02 -0.02 15 16 -0.02 0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 16 8 0.06 0.02 -0.02 -0.06 -0.03 0.02 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 18 1 0.43 -0.20 0.56 0.07 -0.04 0.10 -0.06 -0.03 -0.02 19 1 0.02 0.01 0.03 -0.46 -0.17 -0.56 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.4313 1176.3264 1194.5246 Red. masses -- 1.3835 9.2370 1.0590 Frc consts -- 1.1109 7.5307 0.8903 IR Inten -- 16.1130 272.5303 2.1807 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.02 0.00 0.02 0.01 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.03 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.02 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.01 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 0.00 0.07 -0.05 0.00 0.22 -0.02 0.00 0.00 8 1 0.33 0.47 -0.16 0.18 0.27 -0.09 0.35 0.49 -0.17 9 1 -0.29 0.01 0.15 -0.13 0.01 0.08 -0.24 0.07 0.12 10 6 -0.01 -0.05 0.00 -0.01 -0.01 -0.04 0.01 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.06 -0.07 0.01 0.00 0.00 12 1 0.29 -0.12 -0.15 0.20 -0.08 -0.11 -0.27 0.04 0.14 13 1 -0.14 0.53 0.08 -0.06 0.21 0.03 0.16 -0.63 -0.09 14 1 0.16 -0.07 -0.09 0.23 -0.01 0.18 -0.03 0.00 0.00 15 16 -0.02 -0.02 0.00 0.26 0.21 -0.06 0.00 0.00 0.00 16 8 0.03 0.01 -0.01 -0.42 -0.17 0.14 0.00 0.00 0.00 17 8 0.01 0.02 0.00 -0.09 -0.25 -0.02 0.00 0.00 0.00 18 1 0.04 0.05 -0.01 0.11 -0.09 0.17 0.03 0.03 -0.01 19 1 -0.03 0.05 -0.01 0.24 0.11 0.28 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1272.1442 1304.0078 1321.0420 Red. masses -- 1.3197 1.1481 1.2003 Frc consts -- 1.2584 1.1502 1.2341 IR Inten -- 1.0505 27.1944 24.7775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.01 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.05 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.05 0.02 4 6 0.06 0.07 -0.03 -0.03 -0.05 0.02 -0.05 0.03 0.02 5 6 0.01 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 -0.05 -0.01 0.00 0.57 -0.14 -0.37 0.11 -0.04 -0.08 8 1 0.06 0.05 -0.03 0.13 0.15 -0.06 -0.07 -0.13 0.03 9 1 0.61 -0.17 -0.31 0.06 -0.01 -0.03 0.08 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.01 0.00 11 6 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 12 1 -0.56 0.09 0.29 0.12 0.00 -0.06 0.21 -0.04 -0.11 13 1 -0.04 0.09 0.02 -0.03 0.16 0.02 0.08 -0.21 -0.04 14 1 0.10 -0.04 -0.03 -0.16 0.04 0.10 0.51 -0.12 -0.34 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.13 -0.01 0.31 0.51 -0.09 0.11 0.17 -0.02 19 1 -0.01 0.07 0.01 -0.02 0.11 0.01 0.14 -0.60 0.00 37 38 39 A A A Frequencies -- 1361.1855 1382.0598 1451.5063 Red. masses -- 1.9499 1.9790 6.4832 Frc consts -- 2.1286 2.2272 8.0478 IR Inten -- 7.4325 17.2889 11.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 -0.02 0.19 0.01 2 6 0.09 -0.09 -0.05 0.06 -0.01 -0.03 0.19 -0.14 -0.10 3 6 -0.04 0.10 0.03 0.04 -0.09 -0.02 -0.13 0.33 0.07 4 6 0.07 0.07 -0.05 0.08 0.07 -0.04 -0.24 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.02 0.23 0.06 -0.12 6 6 -0.03 0.07 0.02 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.10 -0.07 -0.09 0.25 -0.10 -0.17 -0.21 0.09 0.10 8 1 -0.27 -0.38 0.13 -0.14 -0.10 0.07 -0.28 -0.25 0.14 9 1 -0.19 -0.01 0.10 -0.45 0.12 0.23 -0.09 -0.01 0.05 10 6 -0.05 -0.04 0.02 -0.08 -0.02 0.04 0.06 -0.01 -0.03 11 6 0.05 -0.08 -0.02 -0.06 0.05 0.04 0.05 0.00 -0.03 12 1 0.14 -0.09 -0.07 -0.48 0.08 0.25 -0.04 0.05 0.03 13 1 0.09 -0.43 -0.05 -0.09 0.13 0.05 -0.17 0.39 0.09 14 1 -0.27 0.02 0.20 0.28 -0.02 -0.17 -0.21 0.01 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.23 -0.02 0.04 0.19 -0.04 0.05 0.03 0.00 19 1 -0.07 0.44 -0.02 -0.01 -0.19 0.01 0.03 -0.11 -0.01 40 41 42 A A A Frequencies -- 1558.8228 1641.4197 1651.9995 Red. masses -- 8.0557 9.6306 9.8453 Frc consts -- 11.5331 15.2877 15.8307 IR Inten -- 134.2488 96.9112 41.2924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.05 0.05 0.07 -0.02 0.33 0.24 -0.17 2 6 0.15 0.04 -0.07 -0.13 -0.02 0.06 -0.28 -0.15 0.14 3 6 -0.25 -0.27 0.10 0.39 0.12 -0.17 -0.32 -0.09 0.14 4 6 -0.27 0.41 0.10 -0.35 0.22 0.15 0.02 0.02 -0.01 5 6 0.14 -0.08 -0.07 -0.12 0.16 0.06 -0.23 0.22 0.12 6 6 -0.06 0.05 0.03 0.16 -0.22 -0.08 0.18 -0.32 -0.09 7 1 0.15 0.08 0.04 0.00 -0.16 -0.04 -0.01 0.14 0.04 8 1 -0.08 -0.01 0.03 0.10 0.11 -0.05 0.17 -0.05 -0.09 9 1 -0.22 0.10 0.10 0.10 -0.07 -0.04 -0.11 -0.15 0.05 10 6 0.16 0.13 -0.12 -0.28 -0.12 0.13 0.26 0.10 -0.12 11 6 0.16 -0.25 -0.13 0.25 -0.23 -0.11 0.01 -0.01 -0.01 12 1 -0.25 0.02 0.11 -0.05 0.12 0.02 0.01 0.16 -0.01 13 1 -0.07 0.10 0.03 0.10 0.07 -0.06 0.15 -0.11 -0.08 14 1 0.08 -0.18 0.03 -0.09 -0.15 0.08 0.03 -0.01 0.00 15 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.05 0.06 0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.13 -0.17 0.13 -0.14 0.13 0.03 0.14 -0.10 -0.06 19 1 0.24 0.08 0.05 0.17 0.07 -0.09 0.02 0.00 -0.01 43 44 45 A A A Frequencies -- 1731.2871 2706.4996 2713.8231 Red. masses -- 9.6230 1.0964 1.0942 Frc consts -- 16.9941 4.7319 4.7480 IR Inten -- 53.4741 36.9999 58.1751 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 -0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.23 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.01 0.02 0.00 0.16 0.53 -0.02 8 1 -0.01 -0.27 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.00 0.00 0.00 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 -0.01 0.00 13 1 -0.07 -0.25 0.04 0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.01 0.59 -0.13 0.00 -0.02 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.50 0.38 0.53 19 1 0.01 -0.01 0.01 0.58 0.10 -0.52 -0.02 0.00 0.01 46 47 48 A A A Frequencies -- 2744.3571 2747.2691 2757.1329 Red. masses -- 1.0704 1.0697 1.0710 Frc consts -- 4.7499 4.7570 4.7967 IR Inten -- 60.8860 45.6572 51.3585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.01 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 8 1 0.34 -0.30 -0.17 -0.48 0.43 0.24 -0.23 0.21 0.12 9 1 0.06 0.34 -0.03 -0.07 -0.36 0.03 0.14 0.74 -0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.11 0.70 -0.06 0.09 0.61 -0.05 0.01 0.09 -0.01 13 1 -0.31 -0.10 0.16 -0.05 -0.02 0.02 0.40 0.13 -0.21 14 1 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.19 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.05 0.07 19 1 0.04 0.01 -0.03 0.05 0.01 -0.04 0.11 0.03 -0.10 49 50 51 A A A Frequencies -- 2758.8577 2766.2326 2778.9056 Red. masses -- 1.0554 1.0768 1.0540 Frc consts -- 4.7328 4.8548 4.7957 IR Inten -- 230.6106 196.0126 131.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.00 2 6 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.02 0.03 0.01 0.00 0.00 7 1 0.02 0.07 0.00 0.04 0.15 0.00 0.18 0.78 0.01 8 1 -0.14 0.13 0.07 0.24 -0.22 -0.12 -0.07 0.06 0.03 9 1 0.05 0.25 -0.02 -0.05 -0.28 0.03 0.03 0.14 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.02 0.00 0.05 0.30 -0.02 -0.01 -0.06 0.00 13 1 -0.05 -0.02 0.03 0.68 0.22 -0.34 -0.07 -0.02 0.04 14 1 0.06 0.72 -0.18 0.01 0.15 -0.04 -0.01 -0.12 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 -0.02 0.07 -0.06 -0.08 0.31 -0.28 -0.34 19 1 -0.42 -0.11 0.38 -0.08 -0.02 0.07 0.06 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 895.475882613.785613046.55664 X 0.99981 -0.00206 -0.01931 Y 0.00215 0.99999 0.00463 Z 0.01930 -0.00467 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09672 0.03314 0.02843 Rotational constants (GHZ): 2.01540 0.69047 0.59239 1 imaginary frequencies ignored. Zero-point vibrational energy 346250.0 (Joules/Mol) 82.75573 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.85 141.48 159.93 225.79 308.17 (Kelvin) 348.43 421.05 433.17 505.25 605.31 632.17 648.67 707.22 804.27 1021.39 1039.77 1078.82 1170.78 1184.15 1222.81 1270.60 1290.56 1359.77 1375.66 1384.78 1417.50 1484.23 1534.52 1593.59 1679.67 1692.47 1718.65 1830.33 1876.17 1900.68 1958.44 1988.47 2088.39 2242.80 2361.63 2376.86 2490.93 3894.04 3904.58 3948.51 3952.70 3966.89 3969.38 3979.99 3998.22 Zero-point correction= 0.131880 (Hartree/Particle) Thermal correction to Energy= 0.142085 Thermal correction to Enthalpy= 0.143029 Thermal correction to Gibbs Free Energy= 0.095854 Sum of electronic and zero-point Energies= 0.128323 Sum of electronic and thermal Energies= 0.138529 Sum of electronic and thermal Enthalpies= 0.139473 Sum of electronic and thermal Free Energies= 0.092298 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.160 38.198 99.288 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.345 Vibrational 87.382 32.237 27.678 Vibration 1 0.598 1.969 4.190 Vibration 2 0.604 1.950 3.487 Vibration 3 0.607 1.940 3.249 Vibration 4 0.621 1.895 2.586 Vibration 5 0.644 1.819 2.008 Vibration 6 0.658 1.776 1.787 Vibration 7 0.688 1.687 1.459 Vibration 8 0.693 1.672 1.411 Vibration 9 0.728 1.573 1.161 Vibration 10 0.783 1.425 0.890 Vibration 11 0.799 1.384 0.829 Vibration 12 0.810 1.359 0.793 Vibration 13 0.847 1.269 0.680 Vibration 14 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.813293D-44 -44.089753 -101.520407 Total V=0 0.372002D+17 16.570545 38.155091 Vib (Bot) 0.993849D-58 -58.002680 -133.556106 Vib (Bot) 1 0.300254D+01 0.477489 1.099459 Vib (Bot) 2 0.208773D+01 0.319674 0.736078 Vib (Bot) 3 0.184209D+01 0.265311 0.610902 Vib (Bot) 4 0.128947D+01 0.110411 0.254230 Vib (Bot) 5 0.925708D+00 -0.033526 -0.077196 Vib (Bot) 6 0.808865D+00 -0.092124 -0.212123 Vib (Bot) 7 0.652526D+00 -0.185402 -0.426905 Vib (Bot) 8 0.631298D+00 -0.199765 -0.459977 Vib (Bot) 9 0.524991D+00 -0.279848 -0.644374 Vib (Bot) 10 0.417133D+00 -0.379725 -0.874349 Vib (Bot) 11 0.393634D+00 -0.404908 -0.932334 Vib (Bot) 12 0.380104D+00 -0.420097 -0.967309 Vib (Bot) 13 0.336860D+00 -0.472551 -1.088088 Vib (Bot) 14 0.278310D+00 -0.555471 -1.279018 Vib (V=0) 0.454588D+03 2.657618 6.119392 Vib (V=0) 1 0.354389D+01 0.549480 1.265224 Vib (V=0) 2 0.264677D+01 0.422716 0.973340 Vib (V=0) 3 0.240874D+01 0.381791 0.879105 Vib (V=0) 4 0.188301D+01 0.274854 0.632874 Vib (V=0) 5 0.155211D+01 0.190923 0.439615 Vib (V=0) 6 0.145093D+01 0.161646 0.372203 Vib (V=0) 7 0.132206D+01 0.121253 0.279194 Vib (V=0) 8 0.130532D+01 0.115716 0.266447 Vib (V=0) 9 0.122499D+01 0.088134 0.202936 Vib (V=0) 10 0.115115D+01 0.061133 0.140764 Vib (V=0) 11 0.113635D+01 0.055514 0.127826 Vib (V=0) 12 0.112808D+01 0.052338 0.120513 Vib (V=0) 13 0.110289D+01 0.042532 0.097933 Vib (V=0) 14 0.107224D+01 0.030291 0.069748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.955901D+06 5.980413 13.770410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010704 -0.000000998 0.000004555 2 6 0.000008450 -0.000007456 -0.000008212 3 6 -0.000006684 -0.000051344 0.000017978 4 6 0.000013640 0.000056225 -0.000010076 5 6 0.000027790 -0.000003537 -0.000006476 6 6 -0.000014013 0.000003772 0.000008545 7 1 -0.000002082 -0.000012879 -0.000003573 8 1 0.000004006 0.000002153 -0.000001643 9 1 -0.000004709 0.000008933 -0.000005464 10 6 -0.002183480 0.001933504 -0.003301507 11 6 -0.000417305 -0.000167365 -0.000560347 12 1 -0.000010169 -0.000008965 -0.000001373 13 1 0.000005325 -0.000002708 -0.000000113 14 1 -0.000004620 0.000001903 -0.000005358 15 16 0.002148988 -0.001917930 0.003316582 16 8 0.000032214 -0.000004742 -0.000010171 17 8 0.000417987 0.000162569 0.000557779 18 1 -0.000006357 0.000005435 0.000002300 19 1 0.000001723 0.000003431 0.000006575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316582 RMS 0.000834986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004260846 RMS 0.000471872 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 --- 0.00570 0.00737 0.00882 0.01108 0.01699 Eigenvalues --- 0.01942 0.02211 0.02296 0.02474 0.02694 Eigenvalues --- 0.03030 0.03081 0.03997 0.04115 0.04795 Eigenvalues --- 0.06396 0.06955 0.08256 0.08802 0.10284 Eigenvalues --- 0.10728 0.10945 0.11151 0.11210 0.12415 Eigenvalues --- 0.14367 0.14827 0.15029 0.16470 0.20058 Eigenvalues --- 0.24764 0.26219 0.26267 0.26495 0.26946 Eigenvalues --- 0.27431 0.27667 0.27881 0.28057 0.35274 Eigenvalues --- 0.40560 0.41307 0.44498 0.45332 0.51755 Eigenvalues --- 0.63777 0.65791 0.68070 0.717401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 59.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029432 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56049 0.00000 0.00000 -0.00002 -0.00002 2.56047 R2 2.73373 0.00002 0.00000 0.00001 0.00001 2.73374 R3 2.05992 0.00000 0.00000 0.00001 0.00001 2.05994 R4 2.76023 -0.00001 0.00000 0.00001 0.00001 2.76024 R5 2.05804 -0.00001 0.00000 -0.00003 -0.00003 2.05801 R6 2.75133 -0.00002 0.00000 0.00014 0.00014 2.75147 R7 2.59353 0.00001 0.00000 -0.00004 -0.00004 2.59350 R8 2.75141 -0.00001 0.00000 0.00000 0.00000 2.75141 R9 2.60118 -0.00006 0.00000 0.00000 0.00000 2.60118 R10 2.56137 0.00000 0.00000 -0.00003 -0.00003 2.56134 R11 2.06089 -0.00001 0.00000 -0.00004 -0.00004 2.06085 R12 2.05490 0.00000 0.00000 0.00002 0.00002 2.05492 R13 2.04322 0.00001 0.00000 0.00005 0.00005 2.04327 R14 4.53534 -0.00426 0.00000 0.00000 0.00000 4.53534 R15 2.04697 0.00001 0.00000 0.00003 0.00003 2.04699 R16 2.04933 0.00000 0.00000 0.00001 0.00001 2.04934 R17 3.78758 -0.00083 0.00000 0.00000 0.00000 3.78758 R18 2.04977 0.00000 0.00000 -0.00001 -0.00001 2.04976 R19 2.69637 -0.00003 0.00000 -0.00013 -0.00013 2.69624 R20 2.75552 0.00002 0.00000 -0.00008 -0.00008 2.75544 A1 2.10852 0.00001 0.00000 0.00002 0.00002 2.10853 A2 2.12045 0.00000 0.00000 0.00004 0.00004 2.12048 A3 2.05422 -0.00001 0.00000 -0.00005 -0.00005 2.05417 A4 2.12193 -0.00002 0.00000 -0.00001 -0.00001 2.12192 A5 2.11841 0.00002 0.00000 0.00004 0.00004 2.11846 A6 2.04266 0.00001 0.00000 -0.00003 -0.00003 2.04263 A7 2.05064 0.00001 0.00000 0.00000 0.00000 2.05064 A8 2.10278 0.00007 0.00000 0.00000 0.00000 2.10278 A9 2.12330 -0.00009 0.00000 -0.00002 -0.00002 2.12328 A10 2.06501 0.00002 0.00000 -0.00003 -0.00003 2.06498 A11 2.10661 -0.00020 0.00000 -0.00008 -0.00008 2.10653 A12 2.10278 0.00017 0.00000 0.00013 0.00013 2.10291 A13 2.12313 -0.00003 0.00000 0.00000 0.00000 2.12314 A14 2.04398 0.00001 0.00000 -0.00009 -0.00009 2.04390 A15 2.11600 0.00002 0.00000 0.00008 0.00008 2.11608 A16 2.09665 0.00001 0.00000 0.00002 0.00002 2.09667 A17 2.05983 -0.00001 0.00000 -0.00006 -0.00006 2.05977 A18 2.12671 0.00000 0.00000 0.00003 0.00003 2.12674 A19 2.12789 0.00000 0.00000 0.00001 0.00001 2.12789 A20 2.15080 0.00000 0.00000 0.00000 0.00000 2.15080 A21 1.94990 0.00000 0.00000 0.00002 0.00002 1.94992 A22 2.12667 0.00004 0.00000 0.00001 0.00001 2.12668 A23 1.69349 -0.00031 0.00000 0.00005 0.00005 1.69354 A24 2.15750 -0.00002 0.00000 0.00001 0.00001 2.15751 A25 1.70230 0.00024 0.00000 -0.00016 -0.00016 1.70214 A26 1.98157 -0.00001 0.00000 -0.00002 -0.00002 1.98155 A27 1.48506 0.00001 0.00000 0.00010 0.00010 1.48517 A28 2.24832 0.00005 0.00000 0.00061 0.00061 2.24894 A29 2.14272 -0.00040 0.00000 0.00000 0.00000 2.14273 D1 -0.02071 -0.00002 0.00000 -0.00019 -0.00019 -0.02090 D2 -3.14117 -0.00003 0.00000 -0.00027 -0.00027 -3.14144 D3 3.12186 0.00000 0.00000 -0.00009 -0.00009 3.12177 D4 0.00141 -0.00001 0.00000 -0.00017 -0.00017 0.00124 D5 0.00461 0.00001 0.00000 -0.00020 -0.00020 0.00441 D6 -3.13521 0.00002 0.00000 -0.00011 -0.00011 -3.13532 D7 -3.13793 -0.00001 0.00000 -0.00030 -0.00030 -3.13822 D8 0.00544 0.00000 0.00000 -0.00021 -0.00021 0.00523 D9 0.00972 0.00000 0.00000 0.00047 0.00047 0.01019 D10 3.03137 -0.00006 0.00000 0.00026 0.00026 3.03163 D11 3.13105 0.00001 0.00000 0.00055 0.00055 3.13160 D12 -0.13048 -0.00005 0.00000 0.00034 0.00034 -0.13014 D13 0.01607 0.00003 0.00000 -0.00037 -0.00037 0.01571 D14 3.01634 0.00001 0.00000 -0.00024 -0.00024 3.01610 D15 -3.00408 0.00008 0.00000 -0.00016 -0.00016 -3.00424 D16 -0.00381 0.00005 0.00000 -0.00004 -0.00004 -0.00385 D17 0.01355 0.00003 0.00000 0.00015 0.00015 0.01370 D18 2.77705 0.00003 0.00000 0.00027 0.00027 2.77732 D19 3.03012 -0.00003 0.00000 -0.00006 -0.00006 3.03006 D20 -0.48956 -0.00002 0.00000 0.00006 0.00006 -0.48951 D21 -0.03243 -0.00004 0.00000 0.00000 0.00000 -0.03243 D22 3.12168 -0.00003 0.00000 0.00000 0.00000 3.12168 D23 -3.03302 0.00001 0.00000 -0.00010 -0.00010 -3.03312 D24 0.12109 0.00003 0.00000 -0.00010 -0.00010 0.12099 D25 -2.90560 0.00012 0.00000 0.00018 0.00018 -2.90542 D26 -1.10053 0.00021 0.00000 0.00002 0.00002 -1.10051 D27 0.44864 0.00002 0.00000 0.00018 0.00018 0.44882 D28 0.09161 0.00009 0.00000 0.00029 0.00029 0.09189 D29 1.89668 0.00018 0.00000 0.00013 0.00013 1.89681 D30 -2.83734 -0.00002 0.00000 0.00029 0.00029 -2.83705 D31 0.02240 0.00002 0.00000 0.00029 0.00029 0.02269 D32 -3.12103 0.00001 0.00000 0.00020 0.00020 -3.12084 D33 -3.13223 0.00001 0.00000 0.00029 0.00029 -3.13194 D34 0.00753 0.00000 0.00000 0.00019 0.00019 0.00772 D35 1.00588 -0.00002 0.00000 -0.00004 -0.00004 1.00585 D36 -3.12100 0.00001 0.00000 -0.00005 -0.00005 -3.12105 D37 -1.14641 -0.00001 0.00000 -0.00006 -0.00006 -1.14646 D38 1.78698 0.00000 0.00000 0.00025 0.00025 1.78723 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-3.547346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4466 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4559 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3724 -DE/DX = 0.0 ! ! R8 R(4,5) 1.456 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3765 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3554 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4 -DE/DX = -0.0043 ! ! R15 R(10,18) 1.0832 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0043 -DE/DX = -0.0008 ! ! R18 R(11,19) 1.0847 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4269 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4582 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8093 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4927 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.698 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5775 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3761 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4933 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4804 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.6559 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.3163 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.7 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.4806 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6466 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1116 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2378 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1289 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0194 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8516 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.9189 -DE/DX = 0.0 ! ! A20 A(3,10,18) 123.2316 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.7212 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.8491 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.0296 -DE/DX = -0.0003 ! ! A24 A(4,11,19) 123.6157 -DE/DX = 0.0 ! ! A25 A(14,11,17) 97.5345 -DE/DX = 0.0002 ! ! A26 A(14,11,19) 113.5356 -DE/DX = 0.0 ! ! A27 A(17,11,19) 85.0879 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.8194 -DE/DX = 0.0001 ! ! A29 A(11,17,15) 122.769 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) -1.1868 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9755 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8694 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0807 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2643 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6343 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3116 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5571 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6848 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.396 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.4762 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.921 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.8236 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1209 -DE/DX = 0.0001 ! ! D16 D(10,3,4,11) -0.2182 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 0.7764 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 159.1133 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 173.6132 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -28.0499 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.8582 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.8592 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -173.7792 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.9382 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4785 -DE/DX = 0.0001 ! ! D26 D(3,4,11,17) -63.0557 -DE/DX = 0.0002 ! ! D27 D(3,4,11,19) 25.7051 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.2487 -DE/DX = 0.0001 ! ! D29 D(5,4,11,17) 108.6715 -DE/DX = 0.0002 ! ! D30 D(5,4,11,19) -162.5677 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.2835 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8219 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4634 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4312 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 57.6328 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -178.8202 -DE/DX = 0.0 ! ! D37 D(19,11,17,15) -65.6842 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:00:02 2017.