Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13820. 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 17-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.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 -0.69861 -0.70935 0. C -0.69878 0.70973 -0.00006 C -1.90391 1.40895 0.00006 C -3.11238 0.69766 0.00009 C -3.11214 -0.69821 -0.00003 C -1.90342 -1.40907 -0.00008 H -1.90929 2.49735 0.00008 H -4.0561 1.24194 0.00021 H -4.05567 -1.24281 -0.00008 H -1.90843 -2.49747 -0.00017 S 1.83843 0.23696 1.03871 O 2.57461 0.23663 -0.20639 O 2.57368 0.23765 2.28438 C 0.64739 1.34973 -0.0007 H 0.78054 2.01814 -0.87674 H 0.78151 2.01979 0.87389 C 0.64792 -1.34902 0.00015 H 0.78121 -2.01807 0.87589 H 0.78097 -2.01892 -0.8748 Add virtual bond connecting atoms C14 and S11 Dist= 3.65D+00. Add virtual bond connecting atoms H16 and S11 Dist= 3.93D+00. The following ModRedundant input section has been read: B 11 14 F B 11 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4191 estimate D2E/DX2 ! ! R2 R(1,6) 1.3933 estimate D2E/DX2 ! ! R3 R(1,17) 1.4907 estimate D2E/DX2 ! ! R4 R(2,3) 1.3933 estimate D2E/DX2 ! ! R5 R(2,14) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4023 estimate D2E/DX2 ! ! R7 R(3,7) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3959 estimate D2E/DX2 ! ! R9 R(4,8) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4023 estimate D2E/DX2 ! ! R11 R(5,9) 1.0894 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.4465 estimate D2E/DX2 ! ! R14 R(11,13) 1.4465 estimate D2E/DX2 ! ! R15 R(11,14) 1.9332 Frozen ! ! R16 R(11,16) 2.0791 estimate D2E/DX2 ! ! R17 R(11,17) 2.2386 Frozen ! ! R18 R(14,15) 1.1099 estimate D2E/DX2 ! ! R19 R(14,16) 1.1099 estimate D2E/DX2 ! ! R20 R(17,18) 1.1101 estimate D2E/DX2 ! ! R21 R(17,19) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1396 estimate D2E/DX2 ! ! A2 A(2,1,17) 115.417 estimate D2E/DX2 ! ! A3 A(6,1,17) 124.4434 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1293 estimate D2E/DX2 ! ! A5 A(1,2,14) 115.4208 estimate D2E/DX2 ! ! A6 A(3,2,14) 124.4499 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3973 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4054 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.1973 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4708 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.5461 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9831 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.47 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.984 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.546 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.393 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.41 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.197 estimate D2E/DX2 ! ! A19 A(12,11,13) 118.8548 estimate D2E/DX2 ! ! A20 A(12,11,14) 81.4241 estimate D2E/DX2 ! ! A21 A(12,11,16) 100.9928 estimate D2E/DX2 ! ! A22 A(13,11,14) 140.8884 estimate D2E/DX2 ! ! A23 A(13,11,16) 109.042 estimate D2E/DX2 ! ! A24 A(2,14,11) 108.001 estimate D2E/DX2 ! ! A25 A(2,14,15) 111.5461 estimate D2E/DX2 ! ! A26 A(2,14,16) 111.5929 estimate D2E/DX2 ! ! A27 A(11,14,15) 134.1948 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.1161 estimate D2E/DX2 ! ! A29 A(1,17,18) 111.54 estimate D2E/DX2 ! ! A30 A(1,17,19) 111.541 estimate D2E/DX2 ! ! A31 A(18,17,19) 104.1061 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0119 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -179.9684 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -179.9881 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 0.0315 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0092 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9921 estimate D2E/DX2 ! ! D7 D(17,1,6,5) 179.9909 estimate D2E/DX2 ! ! D8 D(17,1,6,10) -0.0079 estimate D2E/DX2 ! ! D9 D(2,1,17,18) 121.9966 estimate D2E/DX2 ! ! D10 D(2,1,17,19) -122.0589 estimate D2E/DX2 ! ! D11 D(6,1,17,18) -58.0035 estimate D2E/DX2 ! ! D12 D(6,1,17,19) 57.9411 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0061 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 179.9958 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 179.9724 estimate D2E/DX2 ! ! D16 D(14,2,3,7) -0.0257 estimate D2E/DX2 ! ! D17 D(1,2,14,11) -34.4447 estimate D2E/DX2 ! ! D18 D(1,2,14,15) 121.9526 estimate D2E/DX2 ! ! D19 D(1,2,14,16) -122.0538 estimate D2E/DX2 ! ! D20 D(3,2,14,11) 145.5759 estimate D2E/DX2 ! ! D21 D(3,2,14,15) -58.0268 estimate D2E/DX2 ! ! D22 D(3,2,14,16) 57.9667 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -0.0022 estimate D2E/DX2 ! ! D24 D(2,3,4,8) 179.9985 estimate D2E/DX2 ! ! D25 D(7,3,4,5) 179.9958 estimate D2E/DX2 ! ! D26 D(7,3,4,8) -0.0035 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.0049 estimate D2E/DX2 ! ! D28 D(3,4,5,9) -179.9952 estimate D2E/DX2 ! ! D29 D(8,4,5,6) -179.9958 estimate D2E/DX2 ! ! D30 D(8,4,5,9) 0.0041 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0008 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.9996 estimate D2E/DX2 ! ! D33 D(9,5,6,1) -179.9991 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.0004 estimate D2E/DX2 ! ! D35 D(12,11,14,2) 122.5518 estimate D2E/DX2 ! ! D36 D(12,11,14,15) -26.1545 estimate D2E/DX2 ! ! D37 D(13,11,14,2) -111.421 estimate D2E/DX2 ! ! D38 D(13,11,14,15) 99.8727 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698605 -0.709354 0.000001 2 6 0 -0.698777 0.709726 -0.000055 3 6 0 -1.903911 1.408945 0.000057 4 6 0 -3.112377 0.697661 0.000094 5 6 0 -3.112143 -0.698206 -0.000027 6 6 0 -1.903423 -1.409072 -0.000083 7 1 0 -1.909289 2.497354 0.000083 8 1 0 -4.056099 1.241937 0.000206 9 1 0 -4.055669 -1.242811 -0.000077 10 1 0 -1.908426 -2.497467 -0.000170 11 16 0 1.838433 0.236960 1.038709 12 8 0 2.574609 0.236626 -0.206390 13 8 0 2.573684 0.237649 2.284376 14 6 0 0.647392 1.349733 -0.000697 15 1 0 0.780537 2.018141 -0.876736 16 1 0 0.781507 2.019785 0.873885 17 6 0 0.647918 -1.349019 0.000150 18 1 0 0.781214 -2.018070 0.875892 19 1 0 0.780968 -2.018917 -0.874801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419080 0.000000 3 C 2.437202 1.393289 0.000000 4 C 2.793920 2.413630 1.402254 0.000000 5 C 2.413564 2.794031 2.428973 1.395867 0.000000 6 C 1.393267 2.437309 2.818017 2.428970 1.402261 7 H 3.427642 2.158924 1.088422 2.164790 3.414449 8 H 3.883337 3.399244 2.158658 1.089425 2.157593 9 H 3.399184 3.883442 3.414948 2.157599 1.089420 10 H 2.158938 3.427731 3.906415 3.414431 2.164781 11 S 2.900170 2.782081 4.056783 5.079516 5.144095 12 O 3.413415 3.313828 4.634015 5.709378 5.766771 13 O 4.101592 4.018766 5.161289 6.144985 6.198625 14 C 2.459989 1.490564 2.551990 3.815896 4.281140 15 H 3.224245 2.160761 2.888970 4.203246 4.827020 16 H 3.225307 2.161311 2.889320 4.204028 4.828220 17 C 1.490737 2.460085 3.757419 4.281205 3.815969 18 H 2.160969 3.224675 4.440880 4.827242 4.203273 19 H 2.160873 3.224952 4.441192 4.827357 4.203073 6 7 8 9 10 6 C 0.000000 7 H 3.906430 0.000000 8 H 3.414947 2.486939 0.000000 9 H 2.158658 4.312283 2.484748 0.000000 10 H 1.088407 4.994821 4.312266 2.486929 0.000000 11 S 4.217819 4.498171 6.069100 6.165163 4.753453 12 O 4.775317 5.025820 6.709666 6.796461 5.255035 13 O 5.289133 5.515551 7.083788 7.166506 5.726196 14 C 3.757348 2.802437 4.704726 5.370295 4.618783 15 H 4.440490 2.869429 4.976401 5.898409 5.328190 16 H 4.441816 2.869144 4.977027 5.899713 5.329660 17 C 2.552048 4.618863 5.370366 4.704786 2.802468 18 H 2.888856 5.328687 5.898650 4.976322 2.869054 19 H 2.888425 5.329128 5.898815 4.975996 2.868245 11 12 13 14 15 11 S 0.000000 12 O 1.446453 0.000000 13 O 1.446472 2.490766 0.000000 14 C 1.933186 2.235058 3.188870 0.000000 15 H 2.821467 2.615694 4.046993 1.109928 0.000000 16 H 2.079116 2.749885 2.894372 1.109887 1.750622 17 C 2.238584 2.503810 3.382865 2.698752 3.481994 18 H 2.495873 3.077540 3.207030 3.482587 4.400307 19 H 3.141454 2.958276 4.276250 3.482772 4.037058 16 17 18 19 16 H 0.000000 17 C 3.482829 0.000000 18 H 4.037856 1.110100 0.000000 19 H 4.401025 1.109957 1.750693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818182 0.754845 -0.200827 2 6 0 0.736338 -0.661422 -0.236558 3 6 0 1.872054 -1.433723 -0.002129 4 6 0 3.092566 -0.798531 0.268418 5 6 0 3.173045 0.594576 0.303379 6 6 0 2.034491 1.378721 0.068548 7 1 0 1.814386 -2.520299 -0.028370 8 1 0 3.982112 -1.400042 0.452102 9 1 0 4.125372 1.079794 0.514265 10 1 0 2.102302 2.464643 0.096899 11 16 0 -1.930857 -0.045773 0.260453 12 8 0 -2.387624 0.015588 -1.110614 13 8 0 -2.910275 -0.016569 1.324487 14 6 0 -0.614319 -1.216963 -0.534688 15 1 0 -0.598776 -1.864882 -1.435742 16 1 0 -0.967754 -1.888307 0.275393 17 6 0 -0.459020 1.476443 -0.466054 18 1 0 -0.734497 2.141473 0.379031 19 1 0 -0.366258 2.164148 -1.332347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3919353 0.6310260 0.5712045 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 336.5111876403 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=1902581. 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) = 0.961862003753E-01 A.U. after 23 cycles NFock= 22 Conv=0.94D-08 -V/T= 1.0028 ********************************************************************** 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 -- -1.17655 -1.11276 -1.07639 -1.00278 -0.98418 Alpha occ. eigenvalues -- -0.89726 -0.85988 -0.78339 -0.74553 -0.73023 Alpha occ. eigenvalues -- -0.63328 -0.59679 -0.58811 -0.57234 -0.55403 Alpha occ. eigenvalues -- -0.54396 -0.52747 -0.52399 -0.51533 -0.50302 Alpha occ. eigenvalues -- -0.47089 -0.46181 -0.45167 -0.44067 -0.43582 Alpha occ. eigenvalues -- -0.37399 -0.36570 -0.35016 -0.32200 Alpha virt. eigenvalues -- -0.06511 -0.00194 0.00142 0.02889 0.07155 Alpha virt. eigenvalues -- 0.08408 0.11853 0.12888 0.13957 0.16082 Alpha virt. eigenvalues -- 0.16384 0.16958 0.17155 0.17425 0.18196 Alpha virt. eigenvalues -- 0.19627 0.19710 0.20429 0.20896 0.21471 Alpha virt. eigenvalues -- 0.21838 0.22053 0.23262 0.26933 0.27784 Alpha virt. eigenvalues -- 0.28173 0.29439 0.32093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.960257 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.019603 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161372 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123395 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.193541 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.849529 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850754 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853204 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844151 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.112563 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.818221 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.735526 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.473488 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.780562 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.880786 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.509331 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872913 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.804949 Mulliken charges: 1 1 C 0.039743 2 C -0.019603 3 C -0.161372 4 C -0.155856 5 C -0.123395 6 C -0.193541 7 H 0.150471 8 H 0.149246 9 H 0.146796 10 H 0.155849 11 S 1.887437 12 O -0.818221 13 O -0.735526 14 C -0.473488 15 H 0.219438 16 H 0.119214 17 C -0.509331 18 H 0.127087 19 H 0.195051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039743 2 C -0.019603 3 C -0.010901 4 C -0.006610 5 C 0.023401 6 C -0.037692 11 S 1.887437 12 O -0.818221 13 O -0.735526 14 C -0.134836 17 C -0.187192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3884 Y= -0.9716 Z= 2.5981 Tot= 5.1915 N-N= 3.365111876403D+02 E-N=-6.014359528112D+02 KE=-3.419405484509D+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 0.023137320 0.003093543 -0.003389925 2 6 0.014097837 -0.006846504 -0.002996921 3 6 0.000503777 0.000749016 0.000039879 4 6 -0.000455639 0.000209732 0.000149327 5 6 -0.000003874 0.000024088 0.000080412 6 6 -0.001271773 -0.000060221 0.000240784 7 1 -0.000343940 -0.000292219 -0.000410854 8 1 0.000303667 -0.000152342 -0.000121155 9 1 0.000085017 0.000100822 -0.000112968 10 1 -0.000039614 0.000311505 -0.000346021 11 16 0.001720588 -0.055779549 -0.125852466 12 8 0.045093027 -0.003211873 0.007763576 13 8 -0.033550950 0.004735712 -0.006088143 14 6 -0.043466058 0.044078090 0.073190418 15 1 0.020527503 -0.024775917 -0.000545549 16 1 -0.018306078 0.028206765 -0.005399893 17 6 -0.026051444 -0.015538750 0.069090487 18 1 -0.002388097 -0.001823144 -0.008040697 19 1 0.020408729 0.026971245 0.002749710 ------------------------------------------------------------------- Cartesian Forces: Max 0.125852466 RMS 0.026937250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064820597 RMS 0.020621560 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00542 0.00888 0.01291 0.01578 0.01781 Eigenvalues --- 0.02084 0.02098 0.02104 0.02118 0.02131 Eigenvalues --- 0.02139 0.02166 0.03955 0.05227 0.05399 Eigenvalues --- 0.05540 0.14051 0.15357 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20520 Eigenvalues --- 0.21684 0.22000 0.22478 0.22705 0.24487 Eigenvalues --- 0.25000 0.31209 0.32589 0.32605 0.32608 Eigenvalues --- 0.33000 0.33370 0.34879 0.34880 0.34996 Eigenvalues --- 0.34997 0.39413 0.41816 0.44288 0.45696 Eigenvalues --- 0.46110 0.46636 0.97532 0.975411000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51519333D-01 EMin= 5.42017974D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.15248143 RMS(Int)= 0.01474017 Iteration 2 RMS(Cart)= 0.02133734 RMS(Int)= 0.00337540 Iteration 3 RMS(Cart)= 0.00036405 RMS(Int)= 0.00336864 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00336864 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00336864 Iteration 1 RMS(Cart)= 0.00113489 RMS(Int)= 0.00019055 Iteration 2 RMS(Cart)= 0.00010730 RMS(Int)= 0.00020000 Iteration 3 RMS(Cart)= 0.00001684 RMS(Int)= 0.00020305 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00020360 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00020370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68167 0.01168 0.00000 0.02425 0.01750 2.69917 R2 2.63289 0.00232 0.00000 0.00370 0.00308 2.63598 R3 2.81708 -0.01680 0.00000 -0.02497 -0.02352 2.79357 R4 2.63294 0.00176 0.00000 0.00373 0.00254 2.63548 R5 2.81676 -0.00400 0.00000 0.00471 -0.00121 2.81554 R6 2.64988 -0.00136 0.00000 -0.00277 -0.00213 2.64775 R7 2.05682 -0.00029 0.00000 -0.00038 -0.00038 2.05644 R8 2.63781 -0.00295 0.00000 -0.00626 -0.00443 2.63337 R9 2.05872 -0.00034 0.00000 -0.00044 -0.00044 2.05827 R10 2.64989 -0.00154 0.00000 -0.00359 -0.00238 2.64751 R11 2.05871 -0.00012 0.00000 -0.00016 -0.00016 2.05854 R12 2.05679 -0.00031 0.00000 -0.00041 -0.00041 2.05638 R13 2.73340 0.01627 0.00000 0.00946 0.00946 2.74286 R14 2.73344 -0.02229 0.00000 -0.01297 -0.01297 2.72047 R15 3.65319 -0.05170 0.00000 0.00000 0.00000 3.65319 R16 3.92896 0.04119 0.00000 0.16660 0.16910 4.09806 R17 4.23031 -0.03078 0.00000 0.00000 0.00000 4.23031 R18 2.09746 -0.01203 0.00000 -0.01651 -0.01651 2.08095 R19 2.09738 -0.01513 0.00000 -0.02154 -0.02193 2.07545 R20 2.09778 -0.00553 0.00000 -0.00759 -0.00759 2.09019 R21 2.09752 -0.01600 0.00000 -0.02196 -0.02196 2.07555 A1 2.09683 -0.00367 0.00000 -0.00675 -0.00647 2.09037 A2 2.01441 0.01754 0.00000 0.04807 0.03844 2.05284 A3 2.17195 -0.01387 0.00000 -0.04132 -0.03329 2.13866 A4 2.09665 -0.00453 0.00000 -0.01456 -0.01091 2.08575 A5 2.01447 0.02331 0.00000 0.07180 0.05582 2.07029 A6 2.17206 -0.01878 0.00000 -0.05724 -0.04491 2.12715 A7 2.08388 0.00447 0.00000 0.01458 0.01114 2.09501 A8 2.10147 -0.00188 0.00000 -0.00654 -0.00506 2.09641 A9 2.09784 -0.00259 0.00000 -0.00804 -0.00654 2.09129 A10 2.10261 -0.00006 0.00000 -0.00179 -0.00202 2.10060 A11 2.08647 0.00001 0.00000 0.00085 0.00094 2.08741 A12 2.09410 0.00005 0.00000 0.00094 0.00103 2.09513 A13 2.10260 -0.00017 0.00000 -0.00305 -0.00274 2.09986 A14 2.09412 0.00004 0.00000 0.00143 0.00118 2.09530 A15 2.08647 0.00013 0.00000 0.00162 0.00137 2.08784 A16 2.08380 0.00396 0.00000 0.01155 0.00930 2.09310 A17 2.10155 -0.00194 0.00000 -0.00569 -0.00477 2.09678 A18 2.09783 -0.00202 0.00000 -0.00587 -0.00495 2.09288 A19 2.07441 -0.02928 0.00000 -0.05020 -0.04926 2.02514 A20 1.42112 0.05020 0.00000 0.10024 0.10290 1.52402 A21 1.76266 0.02892 0.00000 0.03203 0.02989 1.79254 A22 2.45897 -0.02941 0.00000 -0.05896 -0.06093 2.39803 A23 1.90314 -0.02314 0.00000 -0.03585 -0.03344 1.86970 A24 1.88497 0.00464 0.00000 0.04437 0.02871 1.91369 A25 1.94685 0.03021 0.00000 0.04012 0.04447 1.99131 A26 1.94766 0.00031 0.00000 0.01003 0.01100 1.95866 A27 2.34214 -0.05133 0.00000 -0.12652 -0.12085 2.22129 A28 1.81717 -0.02403 0.00000 -0.03435 -0.03416 1.78300 A29 1.94674 0.00158 0.00000 0.00898 0.00810 1.95484 A30 1.94676 0.02882 0.00000 0.06631 0.06547 2.01223 A31 1.81699 0.00020 0.00000 0.01161 0.01009 1.82709 D1 0.00021 0.01827 0.00000 0.06414 0.06422 0.06443 D2 -3.14104 0.01695 0.00000 0.06311 0.06248 -3.07856 D3 -3.14138 0.03325 0.00000 0.11609 0.11788 -3.02350 D4 0.00055 0.03192 0.00000 0.11507 0.11614 0.11669 D5 -0.00016 -0.00935 0.00000 -0.03342 -0.03382 -0.03398 D6 3.14145 -0.00063 0.00000 -0.00241 -0.00268 3.13878 D7 3.14143 -0.02575 0.00000 -0.09032 -0.09022 3.05121 D8 -0.00014 -0.01702 0.00000 -0.05931 -0.05908 -0.05922 D9 2.12924 -0.00140 0.00000 0.00782 0.00686 2.13611 D10 -2.13033 0.01803 0.00000 0.06980 0.06999 -2.06034 D11 -1.01235 0.01430 0.00000 0.06230 0.06212 -0.95023 D12 1.01126 0.03373 0.00000 0.12428 0.12524 1.13650 D13 -0.00011 -0.01472 0.00000 -0.05095 -0.05131 -0.05141 D14 3.14152 -0.00557 0.00000 -0.01832 -0.01855 3.12297 D15 3.14111 -0.01326 0.00000 -0.04980 -0.04949 3.09162 D16 -0.00045 -0.00411 0.00000 -0.01717 -0.01673 -0.01717 D17 -0.60117 0.06482 0.00000 0.19155 0.19534 -0.40583 D18 2.12847 0.02077 0.00000 0.08099 0.07970 2.20817 D19 -2.13024 0.01010 0.00000 0.06987 0.07267 -2.05757 D20 2.54078 0.06343 0.00000 0.19046 0.19355 2.73433 D21 -1.01276 0.01938 0.00000 0.07991 0.07791 -0.93485 D22 1.01171 0.00871 0.00000 0.06878 0.07087 1.08258 D23 -0.00004 0.00255 0.00000 0.00813 0.00833 0.00829 D24 3.14157 0.00527 0.00000 0.01839 0.01858 -3.12303 D25 3.14152 -0.00658 0.00000 -0.02443 -0.02434 3.11718 D26 -0.00006 -0.00386 0.00000 -0.01417 -0.01408 -0.01414 D27 0.00009 0.00634 0.00000 0.02246 0.02266 0.02275 D28 -3.14151 0.00029 0.00000 0.00150 0.00159 -3.13991 D29 -3.14152 0.00361 0.00000 0.01216 0.01235 -3.12916 D30 0.00007 -0.00243 0.00000 -0.00880 -0.00871 -0.00864 D31 0.00001 -0.00284 0.00000 -0.00947 -0.00942 -0.00940 D32 3.14158 -0.01154 0.00000 -0.04040 -0.04049 3.10110 D33 -3.14158 0.00318 0.00000 0.01140 0.01156 -3.13002 D34 -0.00001 -0.00553 0.00000 -0.01954 -0.01951 -0.01952 D35 2.13893 0.01594 0.00000 0.06962 0.06936 2.20830 D36 -0.45648 0.03964 0.00000 0.13901 0.13888 -0.31760 D37 -1.94466 0.01512 0.00000 0.08216 0.08178 -1.86289 D38 1.74311 0.03882 0.00000 0.15156 0.15130 1.89440 Item Value Threshold Converged? Maximum Force 0.058595 0.000450 NO RMS Force 0.019698 0.000300 NO Maximum Displacement 0.507560 0.001800 NO RMS Displacement 0.159029 0.001200 NO Predicted change in Energy=-9.115428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714556 -0.732343 0.049170 2 6 0 -0.702205 0.695942 0.046224 3 6 0 -1.909947 1.393231 0.033952 4 6 0 -3.122383 0.694647 -0.037713 5 6 0 -3.130889 -0.697972 -0.087121 6 6 0 -1.928060 -1.414634 -0.038160 7 1 0 -1.912386 2.481344 0.049129 8 1 0 -4.060768 1.246967 -0.064401 9 1 0 -4.076331 -1.236036 -0.144355 10 1 0 -1.944234 -2.502705 -0.039069 11 16 0 1.965963 0.230964 0.793567 12 8 0 2.738531 0.481941 -0.409299 13 8 0 2.718343 0.118820 2.015787 14 6 0 0.611737 1.398279 0.058277 15 1 0 0.734555 2.136032 -0.749969 16 1 0 0.744610 2.015456 0.956976 17 6 0 0.578755 -1.428535 0.216526 18 1 0 0.574809 -2.105591 1.091166 19 1 0 0.881998 -2.064208 -0.626270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428341 0.000000 3 C 2.438700 1.394635 0.000000 4 C 2.800264 2.421633 1.401126 0.000000 5 C 2.420418 2.803441 2.424559 1.393521 0.000000 6 C 1.394898 2.442206 2.808850 2.423938 1.401000 7 H 3.429662 2.156898 1.088221 2.159611 3.407545 8 H 3.889434 3.405262 2.158030 1.089190 2.155916 9 H 3.404804 3.892760 3.411459 2.156137 1.089334 10 H 2.157331 3.432383 3.896771 3.407506 2.160444 11 S 2.944022 2.809599 4.117106 5.176610 5.255134 12 O 3.688969 3.477350 4.757655 5.876533 5.995506 13 O 4.046833 3.989035 5.193541 6.217919 6.269202 14 C 2.509718 1.489922 2.521807 3.801048 4.292163 15 H 3.311513 2.184505 2.856515 4.178621 4.838657 16 H 3.240937 2.159597 2.878508 4.205660 4.844824 17 C 1.478291 2.486617 3.766874 4.274454 3.793071 18 H 2.152679 3.251346 4.419669 4.773356 4.135451 19 H 2.186107 3.252748 4.492742 4.898238 4.273236 6 7 8 9 10 6 C 0.000000 7 H 3.896987 0.000000 8 H 3.410755 2.480347 0.000000 9 H 2.158297 4.305695 2.484338 0.000000 10 H 1.088191 4.984931 4.305855 2.482211 0.000000 11 S 4.308500 4.545326 6.171698 6.288172 4.843126 12 O 5.050922 5.083188 6.850889 7.033064 5.565382 13 O 5.306528 5.558139 7.180267 7.257372 5.730136 14 C 3.791088 2.746691 4.676563 5.381325 4.664777 15 H 4.494822 2.786412 4.924993 5.906118 5.403626 16 H 4.460827 2.846201 4.972468 5.918327 5.351240 17 C 2.519757 4.639069 5.363059 4.673020 2.754023 18 H 2.831457 5.320898 5.836399 4.890373 2.789393 19 H 2.943508 5.378362 5.975826 5.050063 2.919704 11 12 13 14 15 11 S 0.000000 12 O 1.451461 0.000000 13 O 1.439608 2.452205 0.000000 14 C 1.933185 2.362532 3.147483 0.000000 15 H 2.743749 2.620686 3.956509 1.101193 0.000000 16 H 2.168599 2.862534 2.934950 1.098281 1.711227 17 C 2.238584 2.950630 3.195229 2.831433 3.696557 18 H 2.735573 3.691668 3.224541 3.653126 4.626734 19 H 2.908390 3.158587 3.888218 3.539839 4.204647 16 17 18 19 16 H 0.000000 17 C 3.526592 0.000000 18 H 4.126726 1.106081 0.000000 19 H 4.378264 1.098336 1.745183 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847582 0.759426 -0.174725 2 6 0 0.741504 -0.662991 -0.099680 3 6 0 1.885560 -1.425709 0.133564 4 6 0 3.136429 -0.802012 0.230947 5 6 0 3.245111 0.581611 0.105743 6 6 0 2.101041 1.365792 -0.091656 7 1 0 1.813492 -2.508855 0.209897 8 1 0 4.027499 -1.406267 0.395889 9 1 0 4.220307 1.061214 0.180727 10 1 0 2.189035 2.448808 -0.150772 11 16 0 -1.977342 -0.001580 0.153817 12 8 0 -2.553063 -0.288504 -1.147321 13 8 0 -2.914181 0.233213 1.221373 14 6 0 -0.599515 -1.288737 -0.272827 15 1 0 -0.634131 -2.070564 -1.047536 16 1 0 -0.921107 -1.836498 0.623140 17 6 0 -0.406622 1.536117 -0.269960 18 1 0 -0.504044 2.268503 0.553165 19 1 0 -0.522166 2.130296 -1.186443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4452615 0.6141915 0.5465996 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 334.4938688384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998829 0.048112 -0.003945 0.003170 Ang= 5.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.214659165043E-01 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017233900 0.010595107 0.000989029 2 6 0.011742580 -0.008887697 -0.003537275 3 6 0.000900821 0.000820642 -0.003577182 4 6 -0.001097130 0.000856413 -0.000311867 5 6 -0.000781246 -0.000648375 0.000782035 6 6 -0.000290781 0.000030321 0.002324699 7 1 -0.000241453 0.000206151 0.000342359 8 1 0.000165646 0.000004115 0.000304268 9 1 0.000106873 -0.000013897 -0.000640905 10 1 0.000171273 -0.000118353 -0.001081298 11 16 -0.039690080 -0.046456618 -0.118932958 12 8 0.018220931 -0.015034981 0.013773296 13 8 -0.029031895 0.004774971 0.002061576 14 6 -0.011627479 0.001043492 0.074733359 15 1 0.014696824 -0.019809402 -0.006788425 16 1 -0.017181925 0.023170769 0.003422263 17 6 0.026217842 0.027346083 0.038693276 18 1 0.002758108 0.006257581 -0.004311295 19 1 0.007727190 0.015863678 0.001755046 ------------------------------------------------------------------- Cartesian Forces: Max 0.118932958 RMS 0.023205074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078470245 RMS 0.015193583 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.47D-02 DEPred=-9.12D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 5.0454D-01 1.6858D+00 Trust test= 8.20D-01 RLast= 5.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00627 0.00911 0.01326 0.01584 0.01768 Eigenvalues --- 0.02085 0.02100 0.02105 0.02121 0.02134 Eigenvalues --- 0.02140 0.02326 0.04622 0.05123 0.05519 Eigenvalues --- 0.09081 0.13599 0.15337 0.15931 0.15992 Eigenvalues --- 0.15992 0.15997 0.15999 0.16331 0.19338 Eigenvalues --- 0.21734 0.21999 0.22674 0.23123 0.24485 Eigenvalues --- 0.25272 0.30589 0.32365 0.32606 0.32649 Eigenvalues --- 0.33074 0.33534 0.34879 0.34880 0.34996 Eigenvalues --- 0.34998 0.39572 0.41782 0.44303 0.45696 Eigenvalues --- 0.46106 0.46638 0.96623 0.980481000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.08907082D-02 EMin= 6.27454345D-03 Quartic linear search produced a step of 0.76058. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.08134952 RMS(Int)= 0.03051504 Iteration 2 RMS(Cart)= 0.04270918 RMS(Int)= 0.00743189 Iteration 3 RMS(Cart)= 0.00200757 RMS(Int)= 0.00726107 Iteration 4 RMS(Cart)= 0.00001101 RMS(Int)= 0.00726107 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00726107 Iteration 1 RMS(Cart)= 0.00087593 RMS(Int)= 0.00011086 Iteration 2 RMS(Cart)= 0.00003177 RMS(Int)= 0.00011282 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00011300 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00011302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69917 -0.00117 0.01331 -0.00037 0.00701 2.70618 R2 2.63598 0.00128 0.00234 0.00394 0.00578 2.64176 R3 2.79357 -0.00453 -0.01789 -0.01228 -0.02934 2.76423 R4 2.63548 0.00069 0.00193 0.00288 0.00375 2.63923 R5 2.81554 -0.01143 -0.00092 -0.03820 -0.04449 2.77105 R6 2.64775 0.00004 -0.00162 -0.00006 -0.00115 2.64660 R7 2.05644 0.00021 -0.00029 0.00100 0.00071 2.05715 R8 2.63337 0.00015 -0.00337 -0.00043 -0.00220 2.63117 R9 2.05827 -0.00015 -0.00034 -0.00044 -0.00078 2.05749 R10 2.64751 0.00066 -0.00181 0.00137 0.00064 2.64814 R11 2.05854 -0.00005 -0.00012 -0.00015 -0.00028 2.05827 R12 2.05638 0.00012 -0.00031 0.00063 0.00032 2.05670 R13 2.74286 -0.00432 0.00720 -0.00763 -0.00043 2.74243 R14 2.72047 -0.01379 -0.00986 -0.02091 -0.03078 2.68969 R15 3.65319 -0.05140 0.00000 0.00000 0.00000 3.65319 R16 4.09806 0.02603 0.12861 0.28695 0.41243 4.51049 R17 4.23031 -0.07847 0.00000 0.00000 0.00000 4.23031 R18 2.08095 -0.00665 -0.01256 -0.02224 -0.03480 2.04615 R19 2.07545 -0.00652 -0.01668 -0.02941 -0.04119 2.03427 R20 2.09019 -0.00725 -0.00578 -0.02840 -0.03418 2.05601 R21 2.07555 -0.00839 -0.01670 -0.02764 -0.04434 2.03121 A1 2.09037 -0.00255 -0.00492 -0.01128 -0.01591 2.07446 A2 2.05284 0.00946 0.02924 0.05538 0.07619 2.12904 A3 2.13866 -0.00715 -0.02532 -0.04184 -0.06004 2.07863 A4 2.08575 0.00150 -0.00829 0.00490 -0.00007 2.08568 A5 2.07029 0.00211 0.04245 0.02197 0.05012 2.12041 A6 2.12715 -0.00361 -0.03416 -0.02688 -0.05005 2.07710 A7 2.09501 0.00033 0.00847 0.00494 0.01036 2.10538 A8 2.09641 0.00009 -0.00385 -0.00032 -0.00284 2.09358 A9 2.09129 -0.00049 -0.00498 -0.00367 -0.00731 2.08398 A10 2.10060 -0.00097 -0.00153 -0.00475 -0.00648 2.09411 A11 2.08741 0.00037 0.00072 0.00160 0.00239 2.08981 A12 2.09513 0.00059 0.00078 0.00323 0.00410 2.09922 A13 2.09986 -0.00026 -0.00208 -0.00168 -0.00346 2.09640 A14 2.09530 0.00018 0.00090 0.00164 0.00229 2.09759 A15 2.08784 0.00005 0.00104 0.00049 0.00129 2.08913 A16 2.09310 0.00167 0.00708 0.01053 0.01565 2.10876 A17 2.09678 -0.00088 -0.00363 -0.00497 -0.00783 2.08894 A18 2.09288 -0.00084 -0.00377 -0.00453 -0.00752 2.08536 A19 2.02514 -0.00966 -0.03747 0.02596 0.00362 2.02876 A20 1.52402 0.03931 0.07827 0.21137 0.30218 1.82620 A21 1.79254 0.02991 0.02273 0.19313 0.21543 2.00797 A22 2.39803 -0.02941 -0.04635 -0.14863 -0.20183 2.19621 A23 1.86970 -0.02438 -0.02544 -0.09908 -0.10679 1.76291 A24 1.91369 -0.01382 0.02184 -0.04601 -0.05353 1.86015 A25 1.99131 0.02270 0.03382 0.07958 0.08935 2.08066 A26 1.95866 -0.00188 0.00836 0.05212 0.06244 2.02110 A27 2.22129 -0.02595 -0.09192 -0.16102 -0.24883 1.97246 A28 1.78300 -0.01383 -0.02598 -0.02228 -0.04117 1.74183 A29 1.95484 0.00564 0.00616 0.05385 0.05310 2.00795 A30 2.01223 0.00878 0.04980 0.03226 0.07544 2.08767 A31 1.82709 0.00312 0.00768 0.04687 0.04490 1.87198 D1 0.06443 0.00547 0.04884 -0.05107 -0.00230 0.06213 D2 -3.07856 0.00486 0.04752 -0.04924 -0.00213 -3.08070 D3 -3.02350 0.01052 0.08966 -0.09596 -0.00587 -3.02937 D4 0.11669 0.00991 0.08833 -0.09414 -0.00570 0.11099 D5 -0.03398 -0.00283 -0.02572 0.02560 -0.00024 -0.03422 D6 3.13878 -0.00078 -0.00204 -0.01239 -0.01454 3.12424 D7 3.05121 -0.00761 -0.06862 0.07594 0.00754 3.05875 D8 -0.05922 -0.00555 -0.04493 0.03795 -0.00676 -0.06598 D9 2.13611 -0.00432 0.00522 -0.08756 -0.08552 2.05058 D10 -2.06034 0.01061 0.05323 0.03985 0.09600 -1.96435 D11 -0.95023 0.00071 0.04725 -0.13491 -0.09057 -1.04080 D12 1.13650 0.01564 0.09526 -0.00749 0.09095 1.22745 D13 -0.05141 -0.00444 -0.03902 0.04271 0.00360 -0.04782 D14 3.12297 -0.00201 -0.01411 0.00901 -0.00518 3.11779 D15 3.09162 -0.00381 -0.03764 0.04078 0.00335 3.09498 D16 -0.01717 -0.00138 -0.01272 0.00709 -0.00542 -0.02260 D17 -0.40583 0.03677 0.14857 0.07567 0.23671 -0.16912 D18 2.20817 0.00184 0.06062 -0.17192 -0.12001 2.08817 D19 -2.05757 -0.00205 0.05527 -0.11136 -0.05808 -2.11566 D20 2.73433 0.03614 0.14721 0.07756 0.23691 2.97124 D21 -0.93485 0.00122 0.05926 -0.17003 -0.11980 -1.05465 D22 1.08258 -0.00268 0.05391 -0.10947 -0.05788 1.02471 D23 0.00829 0.00063 0.00633 -0.01005 -0.00366 0.00462 D24 -3.12303 0.00143 0.01413 -0.01858 -0.00439 -3.12743 D25 3.11718 -0.00178 -0.01851 0.02361 0.00515 3.12233 D26 -0.01414 -0.00099 -0.01071 0.01508 0.00442 -0.00972 D27 0.02275 0.00201 0.01723 -0.01587 0.00141 0.02415 D28 -3.13991 0.00054 0.00121 0.00928 0.01055 -3.12937 D29 -3.12916 0.00122 0.00940 -0.00731 0.00213 -3.12703 D30 -0.00864 -0.00025 -0.00662 0.01784 0.01127 0.00264 D31 -0.00940 -0.00087 -0.00716 0.00776 0.00065 -0.00876 D32 3.10110 -0.00292 -0.03079 0.04565 0.01491 3.11601 D33 -3.13002 0.00060 0.00879 -0.01730 -0.00846 -3.13848 D34 -0.01952 -0.00146 -0.01484 0.02059 0.00580 -0.01372 D35 2.20830 -0.00383 0.05276 -0.16649 -0.09252 2.11577 D36 -0.31760 0.01742 0.10563 0.02224 0.11519 -0.20241 D37 -1.86289 0.00996 0.06220 0.04403 0.11763 -1.74526 D38 1.89440 0.03121 0.11507 0.23276 0.32534 2.21975 Item Value Threshold Converged? Maximum Force 0.041026 0.000450 NO RMS Force 0.011373 0.000300 NO Maximum Displacement 0.462590 0.001800 NO RMS Displacement 0.115966 0.001200 NO Predicted change in Energy=-6.206563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686347 -0.716501 0.108506 2 6 0 -0.696358 0.715512 0.111348 3 6 0 -1.915391 1.394854 0.056535 4 6 0 -3.120323 0.690326 -0.058482 5 6 0 -3.110383 -0.700900 -0.113706 6 6 0 -1.898783 -1.399432 -0.025248 7 1 0 -1.932762 2.483046 0.080713 8 1 0 -4.061377 1.235162 -0.113329 9 1 0 -4.044651 -1.251618 -0.214616 10 1 0 -1.905145 -2.487585 -0.045434 11 16 0 1.964108 0.229940 0.548775 12 8 0 2.880902 0.364517 -0.568119 13 8 0 2.554263 -0.004132 1.822655 14 6 0 0.547266 1.490080 0.172197 15 1 0 0.787743 2.168016 -0.637112 16 1 0 0.640224 2.162173 1.007944 17 6 0 0.544202 -1.483125 0.302740 18 1 0 0.558454 -2.114693 1.188544 19 1 0 0.941901 -2.064040 -0.509494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432051 0.000000 3 C 2.443578 1.396622 0.000000 4 C 2.816254 2.430038 1.400518 0.000000 5 C 2.434250 2.807916 2.418507 1.392357 0.000000 6 C 1.397958 2.436693 2.795532 2.420816 1.401337 7 H 3.433865 2.157269 1.088599 2.154883 3.400309 8 H 3.905001 3.412311 2.158613 1.088778 2.157018 9 H 3.415987 3.897040 3.407505 2.156364 1.089188 10 H 2.155436 3.427182 3.883791 3.402343 2.156270 11 S 2.848596 2.739562 4.080421 5.141221 5.201520 12 O 3.788362 3.658095 4.945323 6.031632 6.102222 13 O 3.734612 3.743394 5.005412 6.018461 6.026873 14 C 2.528806 1.466376 2.467210 3.760855 4.273235 15 H 3.324053 2.207377 2.895835 4.217980 4.868267 16 H 3.294776 2.164062 2.832865 4.176758 4.849984 17 C 1.462767 2.531724 3.793808 4.275875 3.760491 18 H 2.161238 3.277951 4.440526 4.791304 4.141863 19 H 2.202039 3.285612 4.521997 4.928651 4.293694 6 7 8 9 10 6 C 0.000000 7 H 3.884072 0.000000 8 H 3.409642 2.475049 0.000000 9 H 2.159273 4.300582 2.488898 0.000000 10 H 1.088359 4.972308 4.302649 2.476635 0.000000 11 S 4.231582 4.525613 6.144536 6.235621 4.765411 12 O 5.123633 5.299105 7.011426 7.120404 5.595886 13 O 5.019086 5.417916 7.003611 7.018003 5.435404 14 C 3.790966 2.672993 4.624511 5.362112 4.677981 15 H 4.507603 2.831195 4.965735 5.935018 5.410762 16 H 4.494338 2.753720 4.921549 5.924245 5.404513 17 C 2.466324 4.681363 5.364098 4.623724 2.670105 18 H 2.832473 5.345339 5.853139 4.889001 2.780480 19 H 2.957310 5.411841 6.006203 5.060898 2.915547 11 12 13 14 15 11 S 0.000000 12 O 1.451232 0.000000 13 O 1.423321 2.440983 0.000000 14 C 1.933186 2.694590 2.997452 0.000000 15 H 2.558575 2.763817 3.726832 1.082777 0.000000 16 H 2.386846 3.276612 3.003361 1.076487 1.651668 17 C 2.238584 3.103603 2.921970 2.976072 3.778025 18 H 2.807574 3.824410 2.973183 3.745327 4.661244 19 H 2.725286 3.108223 3.504547 3.640359 4.236786 16 17 18 19 16 H 0.000000 17 C 3.714126 0.000000 18 H 4.281459 1.087993 0.000000 19 H 4.500501 1.074872 1.741530 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781760 0.749844 -0.100972 2 6 0 0.720480 -0.678626 -0.020418 3 6 0 1.901900 -1.411164 0.114448 4 6 0 3.145207 -0.766466 0.113990 5 6 0 3.210973 0.618224 -0.016269 6 6 0 2.033739 1.371575 -0.117897 7 1 0 1.862307 -2.495775 0.198699 8 1 0 4.057754 -1.353055 0.206776 9 1 0 4.176657 1.121845 -0.028482 10 1 0 2.096364 2.455376 -0.195213 11 16 0 -1.946258 -0.055515 0.053335 12 8 0 -2.724471 -0.216869 -1.160925 13 8 0 -2.676085 0.278335 1.228809 14 6 0 -0.557992 -1.394739 -0.074734 15 1 0 -0.730501 -2.108532 -0.870440 16 1 0 -0.786025 -2.011672 0.777451 17 6 0 -0.423877 1.578167 -0.103823 18 1 0 -0.515543 2.261054 0.738194 19 1 0 -0.689580 2.126386 -0.989378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4172372 0.6298212 0.5539884 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 335.0895766249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.002001 -0.010378 -0.003270 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.294371229386E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323100 0.007339369 -0.000687050 2 6 -0.003689446 -0.012143308 -0.003244157 3 6 -0.002584415 -0.000143130 -0.002776205 4 6 -0.000206334 0.001438470 -0.000205254 5 6 0.000477204 -0.001896466 0.000315041 6 6 -0.004529973 0.001391041 0.000857501 7 1 0.000023473 0.000330100 0.000211781 8 1 0.000056517 -0.000005533 0.000252244 9 1 0.000069751 -0.000067331 -0.000225136 10 1 0.000233906 -0.000613805 -0.000339722 11 16 -0.062473559 -0.049760488 -0.055103823 12 8 -0.012872709 -0.001496604 0.009401929 13 8 -0.010000894 0.012307289 0.011539032 14 6 0.051102649 -0.032239352 0.034917900 15 1 0.000764116 -0.005441705 -0.014959761 16 1 -0.009485781 0.012179983 0.014377975 17 6 0.049470943 0.062076989 0.009409219 18 1 0.003233024 0.005081445 0.002121392 19 1 0.000088427 0.001663037 -0.005862907 ------------------------------------------------------------------- Cartesian Forces: Max 0.062473559 RMS 0.019807650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081887261 RMS 0.011399333 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.09D-02 DEPred=-6.21D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-01 DXNew= 8.4853D-01 2.6788D+00 Trust test= 8.20D-01 RLast= 8.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.00893 0.01310 0.01565 0.01745 Eigenvalues --- 0.02084 0.02100 0.02105 0.02119 0.02137 Eigenvalues --- 0.02139 0.02916 0.03474 0.05416 0.05902 Eigenvalues --- 0.08709 0.11476 0.14709 0.15368 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16013 0.18884 Eigenvalues --- 0.21524 0.21999 0.22678 0.24476 0.25233 Eigenvalues --- 0.26636 0.30850 0.32473 0.32621 0.32979 Eigenvalues --- 0.33402 0.33618 0.34879 0.34880 0.34996 Eigenvalues --- 0.35001 0.40035 0.41749 0.44433 0.45699 Eigenvalues --- 0.46104 0.46684 0.96802 0.981931000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52829320D-02 EMin= 6.28049125D-03 Quartic linear search produced a step of 0.12704. Iteration 1 RMS(Cart)= 0.05564677 RMS(Int)= 0.00515772 Iteration 2 RMS(Cart)= 0.00514311 RMS(Int)= 0.00187112 Iteration 3 RMS(Cart)= 0.00002124 RMS(Int)= 0.00187104 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00187104 Iteration 1 RMS(Cart)= 0.00039801 RMS(Int)= 0.00011235 Iteration 2 RMS(Cart)= 0.00007505 RMS(Int)= 0.00012062 Iteration 3 RMS(Cart)= 0.00001416 RMS(Int)= 0.00012387 Iteration 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.00012454 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00012467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70618 -0.01385 0.00089 -0.02564 -0.02460 2.68159 R2 2.64176 0.00290 0.00073 0.00725 0.00801 2.64977 R3 2.76423 -0.00295 -0.00373 -0.01761 -0.02137 2.74286 R4 2.63923 0.00271 0.00048 0.00698 0.00746 2.64670 R5 2.77105 0.00705 -0.00565 0.02764 0.02213 2.79318 R6 2.64660 0.00031 -0.00015 0.00007 -0.00010 2.64649 R7 2.05715 0.00033 0.00009 0.00076 0.00085 2.05801 R8 2.63117 0.00148 -0.00028 0.00169 0.00137 2.63255 R9 2.05749 -0.00006 -0.00010 -0.00032 -0.00042 2.05707 R10 2.64814 -0.00086 0.00008 -0.00316 -0.00308 2.64506 R11 2.05827 0.00000 -0.00004 -0.00006 -0.00010 2.05817 R12 2.05670 0.00062 0.00004 0.00163 0.00167 2.05837 R13 2.74243 -0.01551 -0.00005 -0.01282 -0.01287 2.72956 R14 2.68969 0.00416 -0.00391 0.00105 -0.00286 2.68683 R15 3.65319 -0.04405 0.00000 0.00000 0.00000 3.65319 R16 4.51049 0.00161 0.05239 0.19268 0.24142 4.75190 R17 4.23031 -0.08189 0.00000 0.00000 0.00000 4.23031 R18 2.04615 0.00794 -0.00442 0.02092 0.01650 2.06265 R19 2.03427 0.01295 -0.00523 0.01977 0.01762 2.05188 R20 2.05601 -0.00118 -0.00434 -0.00415 -0.00849 2.04752 R21 2.03121 0.00356 -0.00563 0.00537 -0.00026 2.03095 A1 2.07446 0.00242 -0.00202 0.00710 0.00496 2.07942 A2 2.12904 -0.01161 0.00968 -0.03162 -0.02183 2.10721 A3 2.07863 0.00927 -0.00763 0.02557 0.01767 2.09630 A4 2.08568 0.00102 -0.00001 -0.00419 -0.00435 2.08132 A5 2.12041 -0.00665 0.00637 0.00247 0.00923 2.12964 A6 2.07710 0.00563 -0.00636 0.00173 -0.00489 2.07221 A7 2.10538 -0.00053 0.00132 0.00410 0.00540 2.11078 A8 2.09358 0.00022 -0.00036 -0.00218 -0.00259 2.09099 A9 2.08398 0.00034 -0.00093 -0.00162 -0.00259 2.08139 A10 2.09411 -0.00085 -0.00082 -0.00177 -0.00263 2.09149 A11 2.08981 0.00038 0.00030 0.00073 0.00104 2.09085 A12 2.09922 0.00047 0.00052 0.00109 0.00162 2.10084 A13 2.09640 -0.00112 -0.00044 -0.00413 -0.00459 2.09182 A14 2.09759 0.00066 0.00029 0.00261 0.00288 2.10047 A15 2.08913 0.00047 0.00016 0.00163 0.00177 2.09090 A16 2.10876 -0.00083 0.00199 0.00026 0.00228 2.11104 A17 2.08894 0.00020 -0.00100 -0.00141 -0.00248 2.08646 A18 2.08536 0.00065 -0.00096 0.00135 0.00032 2.08568 A19 2.02876 0.01311 0.00046 0.01314 0.01102 2.03978 A20 1.82620 -0.00086 0.03839 0.00714 0.04647 1.87267 A21 2.00797 0.00412 0.02737 0.00276 0.02715 2.03512 A22 2.19621 -0.02007 -0.02564 -0.12468 -0.15480 2.04140 A23 1.76291 -0.02257 -0.01357 -0.11463 -0.12533 1.63758 A24 1.86015 -0.00408 -0.00680 0.02415 0.01074 1.87089 A25 2.08066 -0.00428 0.01135 -0.06789 -0.06429 2.01638 A26 2.02110 -0.01269 0.00793 -0.03065 -0.02519 1.99591 A27 1.97246 -0.00227 -0.03161 -0.06602 -0.10183 1.87063 A28 1.74183 0.00692 -0.00523 0.05438 0.05094 1.79277 A29 2.00795 0.00472 0.00675 0.04275 0.04559 2.05354 A30 2.08767 -0.00509 0.00958 0.00555 0.01129 2.09896 A31 1.87198 0.00394 0.00570 0.04611 0.04690 1.91889 D1 0.06213 -0.00221 -0.00029 -0.02660 -0.02687 0.03526 D2 -3.08070 -0.00197 -0.00027 -0.02054 -0.02080 -3.10150 D3 -3.02937 -0.00432 -0.00075 -0.05198 -0.05245 -3.08182 D4 0.11099 -0.00409 -0.00072 -0.04591 -0.04639 0.06460 D5 -0.03422 0.00120 -0.00003 0.01235 0.01234 -0.02188 D6 3.12424 -0.00001 -0.00185 -0.00162 -0.00348 3.12075 D7 3.05875 0.00265 0.00096 0.03532 0.03661 3.09536 D8 -0.06598 0.00144 -0.00086 0.02136 0.02079 -0.04519 D9 2.05058 -0.00357 -0.01086 -0.07450 -0.08673 1.96385 D10 -1.96435 0.00247 0.01220 0.05292 0.06638 -1.89796 D11 -1.04080 -0.00550 -0.01151 -0.09942 -0.11219 -1.15300 D12 1.22745 0.00054 0.01155 0.02800 0.04092 1.26837 D13 -0.04782 0.00179 0.00046 0.02311 0.02362 -0.02420 D14 3.11779 0.00057 -0.00066 0.00820 0.00754 3.12533 D15 3.09498 0.00158 0.00043 0.01719 0.01774 3.11272 D16 -0.02260 0.00035 -0.00069 0.00228 0.00167 -0.02093 D17 -0.16912 0.00641 0.03007 0.04838 0.07986 -0.08927 D18 2.08817 -0.00437 -0.01525 -0.07943 -0.09406 1.99411 D19 -2.11566 -0.00966 -0.00738 -0.08798 -0.09736 -2.21301 D20 2.97124 0.00664 0.03010 0.05441 0.08589 3.05713 D21 -1.05465 -0.00414 -0.01522 -0.07340 -0.08803 -1.14268 D22 1.02471 -0.00944 -0.00735 -0.08194 -0.09132 0.93339 D23 0.00462 -0.00035 -0.00047 -0.00515 -0.00564 -0.00101 D24 -3.12743 -0.00079 -0.00056 -0.01042 -0.01098 -3.13841 D25 3.12233 0.00086 0.00065 0.00967 0.01035 3.13268 D26 -0.00972 0.00043 0.00056 0.00440 0.00501 -0.00471 D27 0.02415 -0.00080 0.00018 -0.00941 -0.00922 0.01493 D28 -3.12937 0.00000 0.00134 0.00123 0.00265 -3.12672 D29 -3.12703 -0.00036 0.00027 -0.00411 -0.00385 -3.13088 D30 0.00264 0.00044 0.00143 0.00652 0.00802 0.01065 D31 -0.00876 0.00021 0.00008 0.00526 0.00545 -0.00331 D32 3.11601 0.00142 0.00189 0.01917 0.02123 3.13724 D33 -3.13848 -0.00058 -0.00107 -0.00533 -0.00637 3.13834 D34 -0.01372 0.00062 0.00074 0.00858 0.00942 -0.00430 D35 2.11577 -0.00465 -0.01175 -0.03962 -0.04952 2.06625 D36 -0.20241 0.00642 0.01463 0.08409 0.09394 -0.10847 D37 -1.74526 -0.00759 0.01494 -0.15904 -0.14003 -1.88529 D38 2.21975 0.00348 0.04133 -0.03533 0.00343 2.22317 Item Value Threshold Converged? Maximum Force 0.022091 0.000450 NO RMS Force 0.005379 0.000300 NO Maximum Displacement 0.261261 0.001800 NO RMS Displacement 0.056296 0.001200 NO Predicted change in Energy=-1.041599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707207 -0.732452 0.130013 2 6 0 -0.696254 0.686409 0.149284 3 6 0 -1.909007 1.381421 0.061040 4 6 0 -3.123106 0.696638 -0.074359 5 6 0 -3.131773 -0.695540 -0.123842 6 6 0 -1.929016 -1.403900 -0.019993 7 1 0 -1.912389 2.470072 0.090295 8 1 0 -4.054551 1.255627 -0.144298 9 1 0 -4.069761 -1.236113 -0.242900 10 1 0 -1.942873 -2.492481 -0.055288 11 16 0 1.993021 0.187784 0.510512 12 8 0 2.891342 0.321063 -0.612700 13 8 0 2.583494 0.134121 1.802795 14 6 0 0.559437 1.459085 0.253924 15 1 0 0.815272 2.061510 -0.619590 16 1 0 0.571008 2.187934 1.058677 17 6 0 0.522459 -1.486034 0.293623 18 1 0 0.636608 -2.072257 1.197661 19 1 0 0.950839 -2.011287 -0.540436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419034 0.000000 3 C 2.432599 1.400571 0.000000 4 C 2.814362 2.437156 1.400463 0.000000 5 C 2.438098 2.813562 2.417252 1.393084 0.000000 6 C 1.402199 2.432642 2.786571 2.416829 1.399708 7 H 3.422017 2.159611 1.089049 2.153605 3.399096 8 H 3.902873 3.418824 2.159016 1.088554 2.158469 9 H 3.420454 3.902621 3.407744 2.158724 1.089135 10 H 2.158451 3.420709 3.875797 3.400558 2.155732 11 S 2.877993 2.758861 4.105194 5.174530 5.238910 12 O 3.822443 3.685776 4.962019 6.050161 6.127836 13 O 3.791815 3.714279 4.977151 6.033690 6.088066 14 C 2.534280 1.478086 2.477186 3.774945 4.290704 15 H 3.268955 2.183296 2.889199 4.203685 4.840067 16 H 3.320377 2.165069 2.792170 4.141764 4.839768 17 C 1.451459 2.495116 3.766752 4.264928 3.761990 18 H 2.177336 3.238187 4.438464 4.839449 4.224028 19 H 2.198645 3.235149 4.477829 4.913971 4.309578 6 7 8 9 10 6 C 0.000000 7 H 3.875577 0.000000 8 H 3.406821 2.473615 0.000000 9 H 2.158849 4.301288 2.493736 0.000000 10 H 1.089242 4.964782 4.302955 2.477360 0.000000 11 S 4.265826 4.542868 6.175937 6.273152 4.795332 12 O 5.153897 5.309263 7.024119 7.142724 5.621065 13 O 5.104000 5.348110 7.008037 7.094238 5.553333 14 C 3.803171 2.675592 4.635608 5.379628 4.687434 15 H 4.460908 2.847981 4.958883 5.905909 5.353936 16 H 4.507207 2.680415 4.869511 5.912270 5.428333 17 C 2.472819 4.649796 5.353270 4.630206 2.685617 18 H 2.917501 5.325073 5.906153 4.992421 2.898308 19 H 2.988870 5.355229 5.990290 5.088796 2.973295 11 12 13 14 15 11 S 0.000000 12 O 1.444420 0.000000 13 O 1.421807 2.442199 0.000000 14 C 1.933186 2.735674 2.872514 0.000000 15 H 2.484969 2.709109 3.565022 1.091510 0.000000 16 H 2.514599 3.415064 2.970178 1.085810 1.700655 17 C 2.238584 3.114262 3.024957 2.945619 3.674883 18 H 2.723934 3.753561 3.004107 3.656087 4.519110 19 H 2.650763 3.034902 3.571984 3.581575 4.075821 16 17 18 19 16 H 0.000000 17 C 3.753093 0.000000 18 H 4.262963 1.083500 0.000000 19 H 4.509422 1.074735 1.767326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806338 0.760633 -0.046683 2 6 0 0.717118 -0.655057 -0.007706 3 6 0 1.892801 -1.413304 0.058837 4 6 0 3.149363 -0.794961 0.058163 5 6 0 3.238439 0.593566 -0.010683 6 6 0 2.071549 1.364956 -0.060746 7 1 0 1.834330 -2.499824 0.104507 8 1 0 4.051241 -1.402524 0.107498 9 1 0 4.211552 1.082486 -0.025722 10 1 0 2.147820 2.450390 -0.110366 11 16 0 -1.965340 -0.011093 0.024630 12 8 0 -2.731158 -0.121648 -1.195062 13 8 0 -2.699980 0.100203 1.236839 14 6 0 -0.581783 -1.359665 -0.041192 15 1 0 -0.765036 -1.966444 -0.929804 16 1 0 -0.727000 -2.069780 0.767282 17 6 0 -0.391841 1.579823 -0.041278 18 1 0 -0.579926 2.190122 0.834011 19 1 0 -0.690354 2.108692 -0.927981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4484981 0.6215336 0.5503205 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 334.9270408614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.023635 0.000499 0.002267 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.389518993492E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 0.9989 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 -0.004466927 0.003483377 -0.001007720 2 6 -0.001772219 0.000452812 -0.001327650 3 6 -0.003083794 0.000264251 -0.001034991 4 6 0.002004611 0.002997969 0.000257921 5 6 0.001564490 -0.002886837 -0.000158712 6 6 -0.002385448 0.000183213 0.000215614 7 1 0.000163585 0.000150123 -0.000037779 8 1 0.000026311 0.000014244 0.000029315 9 1 0.000108230 0.000075032 0.000127604 10 1 0.000431705 -0.000158204 0.000239471 11 16 -0.076961560 -0.022072608 -0.030716459 12 8 -0.011484722 -0.005195549 0.002955562 13 8 -0.006564983 0.001057078 0.011045344 14 6 0.043701542 -0.034298842 0.012638729 15 1 -0.001653350 -0.000903996 -0.008248940 16 1 -0.002008498 0.002308152 0.008704729 17 6 0.068256118 0.056930730 0.010676119 18 1 -0.002111541 0.000428119 0.001223236 19 1 -0.003763549 -0.002829067 -0.005581393 ------------------------------------------------------------------- Cartesian Forces: Max 0.076961560 RMS 0.018373627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079670472 RMS 0.010690717 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.51D-03 DEPred=-1.04D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 1.4270D+00 1.4759D+00 Trust test= 9.13D-01 RLast= 4.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00890 0.01324 0.01557 0.01742 Eigenvalues --- 0.02084 0.02100 0.02105 0.02119 0.02136 Eigenvalues --- 0.02139 0.02719 0.03941 0.05852 0.06600 Eigenvalues --- 0.09177 0.09873 0.14309 0.15168 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16136 0.18902 Eigenvalues --- 0.22000 0.22232 0.22569 0.23077 0.24560 Eigenvalues --- 0.26916 0.29548 0.32203 0.32555 0.32636 Eigenvalues --- 0.33053 0.34879 0.34879 0.34996 0.34997 Eigenvalues --- 0.35559 0.40984 0.41770 0.44485 0.45977 Eigenvalues --- 0.46155 0.46583 0.96068 0.972631000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.20956364D-03 EMin= 5.93161640D-03 Quartic linear search produced a step of 0.11353. Iteration 1 RMS(Cart)= 0.04971838 RMS(Int)= 0.00294130 Iteration 2 RMS(Cart)= 0.00291636 RMS(Int)= 0.00074167 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00074163 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00074163 Iteration 1 RMS(Cart)= 0.00005897 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001863 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68159 0.00169 -0.00279 0.00103 -0.00170 2.67988 R2 2.64977 0.00060 0.00091 0.00464 0.00555 2.65533 R3 2.74286 0.01097 -0.00243 0.02759 0.02515 2.76801 R4 2.64670 0.00091 0.00085 0.00578 0.00663 2.65332 R5 2.79318 -0.00171 0.00251 0.01268 0.01525 2.80843 R6 2.64649 -0.00229 -0.00001 -0.00610 -0.00612 2.64038 R7 2.05801 0.00015 0.00010 0.00072 0.00081 2.05882 R8 2.63255 0.00262 0.00016 0.00491 0.00505 2.63760 R9 2.05707 -0.00002 -0.00005 -0.00016 -0.00021 2.05686 R10 2.64506 -0.00121 -0.00035 -0.00527 -0.00563 2.63944 R11 2.05817 -0.00014 -0.00001 -0.00046 -0.00048 2.05769 R12 2.05837 0.00014 0.00019 0.00103 0.00122 2.05959 R13 2.72956 -0.00992 -0.00146 -0.01608 -0.01754 2.71202 R14 2.68683 0.00727 -0.00032 0.00916 0.00884 2.69566 R15 3.65319 -0.04764 0.00000 0.00000 0.00000 3.65319 R16 4.75190 -0.00694 0.02741 0.06945 0.09628 4.84819 R17 4.23031 -0.07967 0.00000 0.00000 0.00000 4.23031 R18 2.06265 0.00572 0.00187 0.02692 0.02879 2.09145 R19 2.05188 0.01135 0.00200 0.03378 0.03634 2.08823 R20 2.04752 0.00057 -0.00096 0.00091 -0.00006 2.04746 R21 2.03095 0.00421 -0.00003 0.01635 0.01632 2.04727 A1 2.07942 -0.00188 0.00056 -0.00557 -0.00511 2.07431 A2 2.10721 0.00395 -0.00248 0.01764 0.01522 2.12243 A3 2.09630 -0.00204 0.00201 -0.01176 -0.00988 2.08642 A4 2.08132 0.00209 -0.00049 0.00199 0.00140 2.08272 A5 2.12964 -0.00495 0.00105 0.00429 0.00552 2.13517 A6 2.07221 0.00286 -0.00055 -0.00625 -0.00692 2.06529 A7 2.11078 -0.00123 0.00061 0.00088 0.00146 2.11224 A8 2.09099 0.00045 -0.00029 -0.00163 -0.00194 2.08905 A9 2.08139 0.00079 -0.00029 0.00081 0.00050 2.08189 A10 2.09149 0.00010 -0.00030 -0.00105 -0.00138 2.09011 A11 2.09085 -0.00008 0.00012 0.00031 0.00043 2.09128 A12 2.10084 -0.00002 0.00018 0.00076 0.00095 2.10179 A13 2.09182 0.00076 -0.00052 0.00015 -0.00039 2.09143 A14 2.10047 -0.00039 0.00033 0.00002 0.00035 2.10082 A15 2.09090 -0.00037 0.00020 -0.00017 0.00003 2.09093 A16 2.11104 0.00021 0.00026 0.00422 0.00447 2.11551 A17 2.08646 -0.00057 -0.00028 -0.00567 -0.00597 2.08049 A18 2.08568 0.00037 0.00004 0.00146 0.00148 2.08716 A19 2.03978 0.01214 0.00125 0.10274 0.10456 2.14434 A20 1.87267 -0.00183 0.00528 0.02605 0.03159 1.90425 A21 2.03512 0.00566 0.00308 0.03166 0.03488 2.07000 A22 2.04140 -0.00685 -0.01758 -0.06727 -0.08557 1.95583 A23 1.63758 -0.00783 -0.01423 -0.05354 -0.06664 1.57094 A24 1.87089 -0.01787 0.00122 -0.01894 -0.01918 1.85171 A25 2.01638 -0.00032 -0.00730 -0.06253 -0.07132 1.94505 A26 1.99591 -0.00868 -0.00286 -0.01952 -0.02289 1.97302 A27 1.87063 0.00690 -0.01156 0.00614 -0.00816 1.86247 A28 1.79277 0.00398 0.00578 0.07080 0.07630 1.86907 A29 2.05354 -0.00156 0.00518 -0.02318 -0.02054 2.03300 A30 2.09896 -0.00719 0.00128 -0.06936 -0.07062 2.02834 A31 1.91889 0.00425 0.00533 0.00924 0.01101 1.92990 D1 0.03526 -0.00153 -0.00305 -0.02191 -0.02492 0.01034 D2 -3.10150 -0.00171 -0.00236 -0.02965 -0.03199 -3.13349 D3 -3.08182 -0.00269 -0.00596 -0.03599 -0.04198 -3.12381 D4 0.06460 -0.00286 -0.00527 -0.04373 -0.04905 0.01555 D5 -0.02188 0.00090 0.00140 0.01405 0.01547 -0.00642 D6 3.12075 0.00022 -0.00040 0.00749 0.00714 3.12789 D7 3.09536 0.00213 0.00416 0.02845 0.03253 3.12789 D8 -0.04519 0.00146 0.00236 0.02190 0.02420 -0.02099 D9 1.96385 0.00172 -0.00985 0.04894 0.03801 2.00186 D10 -1.89796 -0.00315 0.00754 -0.06943 -0.06076 -1.95872 D11 -1.15300 0.00055 -0.01274 0.03464 0.02076 -1.13223 D12 1.26837 -0.00432 0.00465 -0.08373 -0.07800 1.19037 D13 -0.02420 0.00116 0.00268 0.01479 0.01750 -0.00670 D14 3.12533 0.00042 0.00086 0.00593 0.00682 3.13216 D15 3.11272 0.00131 0.00201 0.02230 0.02431 3.13704 D16 -0.02093 0.00057 0.00019 0.01344 0.01364 -0.00729 D17 -0.08927 0.00170 0.00907 0.02299 0.03111 -0.05815 D18 1.99411 -0.00264 -0.01068 -0.02188 -0.03157 1.96254 D19 -2.21301 -0.00441 -0.01105 0.00972 -0.00142 -2.21443 D20 3.05713 0.00153 0.00975 0.01527 0.02409 3.08122 D21 -1.14268 -0.00281 -0.00999 -0.02961 -0.03859 -1.18127 D22 0.93339 -0.00458 -0.01037 0.00200 -0.00844 0.92495 D23 -0.00101 -0.00014 -0.00064 0.00048 -0.00013 -0.00115 D24 -3.13841 -0.00044 -0.00125 -0.00592 -0.00715 3.13762 D25 3.13268 0.00060 0.00118 0.00928 0.01049 -3.14002 D26 -0.00471 0.00030 0.00057 0.00288 0.00346 -0.00125 D27 0.01493 -0.00055 -0.00105 -0.00867 -0.00970 0.00523 D28 -3.12672 -0.00014 0.00030 -0.00605 -0.00576 -3.13248 D29 -3.13088 -0.00025 -0.00044 -0.00223 -0.00264 -3.13352 D30 0.01065 0.00016 0.00091 0.00039 0.00131 0.01196 D31 -0.00331 0.00019 0.00062 0.00132 0.00191 -0.00140 D32 3.13724 0.00087 0.00241 0.00787 0.01027 -3.13568 D33 3.13834 -0.00022 -0.00072 -0.00128 -0.00201 3.13633 D34 -0.00430 0.00045 0.00107 0.00527 0.00634 0.00205 D35 2.06625 -0.00871 -0.00562 -0.00659 -0.01193 2.05432 D36 -0.10847 -0.00186 0.01066 0.07606 0.08688 -0.02159 D37 -1.88529 0.00077 -0.01590 0.10662 0.09052 -1.79477 D38 2.22317 0.00762 0.00039 0.18927 0.18933 2.41250 Item Value Threshold Converged? Maximum Force 0.011821 0.000450 NO RMS Force 0.003547 0.000300 NO Maximum Displacement 0.286343 0.001800 NO RMS Displacement 0.050219 0.001200 NO Predicted change in Energy=-4.112167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681313 -0.722423 0.135734 2 6 0 -0.678592 0.695642 0.149429 3 6 0 -1.896439 1.386806 0.046583 4 6 0 -3.106487 0.699181 -0.076701 5 6 0 -3.110920 -0.696377 -0.099931 6 6 0 -1.907221 -1.396844 0.006430 7 1 0 -1.902036 2.476110 0.065381 8 1 0 -4.039543 1.254647 -0.151332 9 1 0 -4.047319 -1.242235 -0.204161 10 1 0 -1.914759 -2.486439 -0.017738 11 16 0 1.999540 0.201961 0.499788 12 8 0 2.911595 0.312290 -0.602758 13 8 0 2.431968 0.116136 1.856436 14 6 0 0.573335 1.487012 0.272219 15 1 0 0.792626 2.044340 -0.658471 16 1 0 0.539122 2.226158 1.092957 17 6 0 0.557526 -1.493711 0.261985 18 1 0 0.659919 -2.100861 1.153497 19 1 0 0.866540 -2.049792 -0.614929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418134 0.000000 3 C 2.435842 1.404078 0.000000 4 C 2.819140 2.438405 1.397227 0.000000 5 C 2.441148 2.813559 2.415799 1.395759 0.000000 6 C 1.405138 2.430735 2.783960 2.416292 1.396731 7 H 3.424284 2.161930 1.089480 2.151363 3.399029 8 H 3.907547 3.420371 2.156278 1.088442 2.161361 9 H 3.422824 3.902398 3.406026 2.161135 1.088884 10 H 2.157937 3.417849 3.873823 3.401745 2.154502 11 S 2.859020 2.745699 4.097305 5.162468 5.223359 12 O 3.811166 3.688114 4.969247 6.053406 6.127065 13 O 3.654657 3.595175 4.860584 5.895035 5.933898 14 C 2.544479 1.486158 2.482083 3.779353 4.298769 15 H 3.233919 2.153177 2.856663 4.165452 4.802204 16 H 3.331647 2.171532 2.780533 4.121919 4.825660 17 C 1.464769 2.516729 3.790214 4.283512 3.771501 18 H 2.175968 3.258864 4.463636 4.851745 4.214603 19 H 2.172844 3.241771 4.458907 4.861222 4.232865 6 7 8 9 10 6 C 0.000000 7 H 3.873405 0.000000 8 H 3.406184 2.471411 0.000000 9 H 2.155984 4.301276 2.497453 0.000000 10 H 1.089890 4.963261 4.304449 2.476007 0.000000 11 S 4.249984 4.536822 6.164628 6.256656 4.776721 12 O 5.149100 5.319733 7.029234 7.141561 5.609708 13 O 4.953806 5.249851 6.870793 6.933425 5.401847 14 C 3.813191 2.673678 4.638106 5.387594 4.697127 15 H 4.424140 2.823400 4.922465 5.867967 5.316806 16 H 4.504584 2.660383 4.843166 5.894718 5.428052 17 C 2.479853 4.674139 5.371904 4.635205 2.678796 18 H 2.898553 5.356890 5.920047 4.973787 2.854719 19 H 2.916536 5.348983 5.933287 4.996688 2.878007 11 12 13 14 15 11 S 0.000000 12 O 1.435138 0.000000 13 O 1.426482 2.513195 0.000000 14 C 1.933186 2.759169 2.800636 0.000000 15 H 2.488487 2.737358 3.567936 1.106746 0.000000 16 H 2.565550 3.488118 2.935636 1.105042 1.778995 17 C 2.238584 3.090479 2.940649 2.980783 3.663375 18 H 2.743157 3.738686 2.923929 3.695536 4.525874 19 H 2.756206 3.124392 3.639979 3.658139 4.095030 16 17 18 19 16 H 0.000000 17 C 3.811598 0.000000 18 H 4.329129 1.083471 0.000000 19 H 4.616040 1.083371 1.781188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779276 0.756160 -0.050028 2 6 0 0.700477 -0.659390 -0.016692 3 6 0 1.884053 -1.413183 0.032089 4 6 0 3.134704 -0.790246 0.040175 5 6 0 3.215115 0.602552 -0.002114 6 6 0 2.045658 1.364989 -0.045897 7 1 0 1.830196 -2.500777 0.066809 8 1 0 4.039663 -1.393573 0.082052 9 1 0 4.184671 1.098153 -0.004818 10 1 0 2.113176 2.452102 -0.084431 11 16 0 -1.970509 -0.023965 0.013887 12 8 0 -2.754229 -0.110190 -1.185267 13 8 0 -2.550992 0.110890 1.309922 14 6 0 -0.597112 -1.383810 -0.028655 15 1 0 -0.736888 -1.947945 -0.970516 16 1 0 -0.696417 -2.107081 0.800885 17 6 0 -0.423606 1.591491 -0.079131 18 1 0 -0.595807 2.220853 0.785831 19 1 0 -0.600057 2.144732 -0.993725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3973804 0.6313491 0.5586577 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 335.2485524489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000465 -0.003894 -0.000580 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.418541017758E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001152812 0.002357844 0.000403019 2 6 -0.000670292 -0.000051536 0.001674083 3 6 -0.000300745 0.000100374 0.000139728 4 6 0.001039973 0.001391079 0.000310436 5 6 0.000893250 -0.001428298 -0.000317435 6 6 -0.000030800 -0.000516667 -0.000471860 7 1 0.000314352 -0.000051777 -0.000149447 8 1 -0.000087599 -0.000228111 -0.000175395 9 1 -0.000112889 0.000233037 0.000220501 10 1 0.000144339 0.000040813 0.000443356 11 16 -0.090763862 -0.028292037 -0.014479015 12 8 -0.004920627 -0.002148826 0.004360280 13 8 0.002034522 0.002769532 0.000313056 14 6 0.037558954 -0.032923619 0.001914928 15 1 -0.000536028 0.000016403 0.002073641 16 1 0.002124975 -0.005162012 -0.001276545 17 6 0.052479164 0.060525706 0.004276602 18 1 0.000841082 0.001791996 0.000842134 19 1 0.001145042 0.001576100 -0.000102064 ------------------------------------------------------------------- Cartesian Forces: Max 0.090763862 RMS 0.017920516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082722043 RMS 0.010113923 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.90D-03 DEPred=-4.11D-03 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 2.4000D+00 1.0930D+00 Trust test= 7.06D-01 RLast= 3.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00903 0.01343 0.01561 0.01746 Eigenvalues --- 0.02084 0.02100 0.02105 0.02118 0.02131 Eigenvalues --- 0.02139 0.03937 0.04133 0.06073 0.07315 Eigenvalues --- 0.09094 0.10102 0.14064 0.15076 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.17923 Eigenvalues --- 0.20629 0.22000 0.22514 0.23155 0.24586 Eigenvalues --- 0.26999 0.29321 0.32317 0.32567 0.32658 Eigenvalues --- 0.33062 0.34879 0.34880 0.34991 0.34996 Eigenvalues --- 0.35085 0.41339 0.41831 0.44562 0.45817 Eigenvalues --- 0.46128 0.46591 0.94428 0.974251000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06845082D-03 EMin= 6.68666175D-03 Quartic linear search produced a step of -0.18006. Iteration 1 RMS(Cart)= 0.05538300 RMS(Int)= 0.00334307 Iteration 2 RMS(Cart)= 0.00353195 RMS(Int)= 0.00018115 Iteration 3 RMS(Cart)= 0.00001089 RMS(Int)= 0.00018098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018098 Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67988 -0.00378 0.00031 0.00145 0.00167 2.68156 R2 2.65533 -0.00090 -0.00100 0.00043 -0.00058 2.65475 R3 2.76801 0.00002 -0.00453 0.01144 0.00693 2.77494 R4 2.65332 -0.00115 -0.00119 0.00067 -0.00052 2.65280 R5 2.80843 -0.00252 -0.00275 0.00002 -0.00283 2.80561 R6 2.64038 -0.00045 0.00110 -0.00444 -0.00333 2.63705 R7 2.05882 -0.00006 -0.00015 0.00002 -0.00013 2.05869 R8 2.63760 0.00189 -0.00091 0.00456 0.00365 2.64126 R9 2.05686 -0.00003 0.00004 -0.00019 -0.00015 2.05670 R10 2.63944 -0.00034 0.00101 -0.00368 -0.00267 2.63677 R11 2.05769 -0.00004 0.00009 -0.00036 -0.00027 2.05742 R12 2.05959 -0.00005 -0.00022 0.00010 -0.00012 2.05947 R13 2.71202 -0.00664 0.00316 -0.01015 -0.00699 2.70503 R14 2.69566 0.00075 -0.00159 0.00352 0.00193 2.69759 R15 3.65319 -0.04037 0.00000 0.00000 0.00000 3.65319 R16 4.84819 -0.01371 -0.01734 -0.00603 -0.02341 4.82477 R17 4.23031 -0.08272 0.00000 0.00000 0.00000 4.23031 R18 2.09145 -0.00184 -0.00518 0.00389 -0.00130 2.09015 R19 2.08823 0.00499 -0.00654 0.00541 -0.00093 2.08729 R20 2.04746 -0.00023 0.00001 -0.00014 -0.00013 2.04733 R21 2.04727 -0.00040 -0.00294 0.00300 0.00006 2.04733 A1 2.07431 0.00139 0.00092 -0.00080 0.00018 2.07449 A2 2.12243 -0.00445 -0.00274 0.00842 0.00551 2.12794 A3 2.08642 0.00308 0.00178 -0.00754 -0.00566 2.08076 A4 2.08272 0.00166 -0.00025 0.00242 0.00217 2.08489 A5 2.13517 -0.00590 -0.00099 0.00041 -0.00100 2.13416 A6 2.06529 0.00424 0.00125 -0.00277 -0.00150 2.06380 A7 2.11224 -0.00170 -0.00026 -0.00260 -0.00287 2.10937 A8 2.08905 0.00054 0.00035 -0.00073 -0.00039 2.08866 A9 2.08189 0.00116 -0.00009 0.00334 0.00324 2.08512 A10 2.09011 0.00019 0.00025 0.00099 0.00124 2.09135 A11 2.09128 0.00016 -0.00008 0.00076 0.00067 2.09194 A12 2.10179 -0.00035 -0.00017 -0.00173 -0.00191 2.09988 A13 2.09143 0.00015 0.00007 0.00128 0.00136 2.09278 A14 2.10082 -0.00033 -0.00006 -0.00201 -0.00208 2.09874 A15 2.09093 0.00018 -0.00001 0.00074 0.00073 2.09166 A16 2.11551 -0.00167 -0.00080 -0.00129 -0.00213 2.11338 A17 2.08049 0.00065 0.00107 -0.00190 -0.00085 2.07965 A18 2.08716 0.00102 -0.00027 0.00327 0.00298 2.09014 A19 2.14434 -0.00026 -0.01883 0.02758 0.00887 2.15321 A20 1.90425 -0.00147 -0.00569 0.00365 -0.00171 1.90255 A21 2.07000 0.00293 -0.00628 0.05117 0.04461 2.11462 A22 1.95583 -0.00012 0.01541 -0.02505 -0.01060 1.94523 A23 1.57094 -0.00177 0.01200 -0.04150 -0.02846 1.54248 A24 1.85171 -0.01093 0.00345 -0.00860 -0.00519 1.84652 A25 1.94505 0.00035 0.01284 -0.02333 -0.01024 1.93481 A26 1.97302 -0.00725 0.00412 -0.00175 0.00242 1.97544 A27 1.86247 0.00457 0.00147 0.01237 0.01436 1.87683 A28 1.86907 0.00059 -0.01374 0.02777 0.01420 1.88328 A29 2.03300 0.00043 0.00370 0.00135 0.00501 2.03800 A30 2.02834 0.00126 0.01272 0.00198 0.01465 2.04299 A31 1.92990 0.00079 -0.00198 0.02557 0.02353 1.95343 D1 0.01034 -0.00106 0.00449 0.00019 0.00466 0.01501 D2 -3.13349 -0.00024 0.00576 0.02945 0.03523 -3.09826 D3 -3.12381 -0.00239 0.00756 -0.01097 -0.00343 -3.12723 D4 0.01555 -0.00156 0.00883 0.01829 0.02714 0.04269 D5 -0.00642 0.00045 -0.00279 -0.00448 -0.00725 -0.01367 D6 3.12789 0.00017 -0.00129 0.00734 0.00605 3.13394 D7 3.12789 0.00171 -0.00586 0.00651 0.00066 3.12855 D8 -0.02099 0.00143 -0.00436 0.01833 0.01396 -0.00703 D9 2.00186 -0.00105 -0.00684 0.05280 0.04594 2.04780 D10 -1.95872 0.00214 0.01094 0.09743 0.10838 -1.85034 D11 -1.13223 -0.00237 -0.00374 0.04154 0.03779 -1.09444 D12 1.19037 0.00082 0.01405 0.08617 0.10024 1.29061 D13 -0.00670 0.00099 -0.00315 0.00386 0.00071 -0.00599 D14 3.13216 0.00064 -0.00123 0.01326 0.01202 -3.13901 D15 3.13704 0.00021 -0.00438 -0.02424 -0.02862 3.10842 D16 -0.00729 -0.00014 -0.00246 -0.01484 -0.01731 -0.02460 D17 -0.05815 -0.00107 -0.00560 -0.04258 -0.04807 -0.10623 D18 1.96254 -0.00175 0.00568 -0.04473 -0.03919 1.92335 D19 -2.21443 -0.00587 0.00026 -0.02690 -0.02654 -2.24097 D20 3.08122 -0.00025 -0.00434 -0.01360 -0.01786 3.06336 D21 -1.18127 -0.00093 0.00695 -0.01574 -0.00898 -1.19025 D22 0.92495 -0.00505 0.00152 0.00208 0.00368 0.92863 D23 -0.00115 -0.00025 0.00002 -0.00364 -0.00362 -0.00476 D24 3.13762 -0.00026 0.00129 0.00206 0.00335 3.14098 D25 -3.14002 0.00010 -0.00189 -0.01299 -0.01490 3.12827 D26 -0.00125 0.00009 -0.00062 -0.00730 -0.00793 -0.00917 D27 0.00523 -0.00040 0.00175 -0.00067 0.00107 0.00630 D28 -3.13248 -0.00009 0.00104 -0.00451 -0.00347 -3.13595 D29 -3.13352 -0.00039 0.00048 -0.00641 -0.00593 -3.13946 D30 0.01196 -0.00008 -0.00024 -0.01024 -0.01048 0.00148 D31 -0.00140 0.00029 -0.00034 0.00477 0.00444 0.00304 D32 -3.13568 0.00057 -0.00185 -0.00707 -0.00892 3.13858 D33 3.13633 -0.00002 0.00036 0.00858 0.00895 -3.13790 D34 0.00205 0.00026 -0.00114 -0.00326 -0.00441 -0.00236 D35 2.05432 -0.00333 0.00215 -0.11188 -0.10975 1.94457 D36 -0.02159 -0.00050 -0.01564 -0.08672 -0.10236 -0.12395 D37 -1.79477 -0.00534 -0.01630 -0.09264 -0.10904 -1.90381 D38 2.41250 -0.00252 -0.03409 -0.06749 -0.10165 2.31085 Item Value Threshold Converged? Maximum Force 0.006642 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.279428 0.001800 NO RMS Displacement 0.055808 0.001200 NO Predicted change in Energy=-1.268119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683202 -0.722644 0.143717 2 6 0 -0.682156 0.696078 0.172721 3 6 0 -1.898176 1.389579 0.067796 4 6 0 -3.104517 0.702080 -0.071528 5 6 0 -3.107632 -0.694981 -0.113435 6 6 0 -1.906272 -1.396837 -0.008314 7 1 0 -1.901221 2.478814 0.087229 8 1 0 -4.037925 1.256133 -0.150927 9 1 0 -4.044290 -1.238190 -0.227231 10 1 0 -1.911856 -2.486231 -0.038456 11 16 0 1.985383 0.196484 0.545330 12 8 0 2.815384 0.164423 -0.620471 13 8 0 2.501185 0.257633 1.874981 14 6 0 0.570646 1.486076 0.275740 15 1 0 0.780141 2.017427 -0.671438 16 1 0 0.546934 2.235081 1.087194 17 6 0 0.554789 -1.502693 0.267018 18 1 0 0.636553 -2.155441 1.127830 19 1 0 0.933775 -1.971189 -0.633339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419019 0.000000 3 C 2.437912 1.403802 0.000000 4 C 2.817612 2.434652 1.395466 0.000000 5 C 2.438187 2.810669 2.416819 1.397693 0.000000 6 C 1.404831 2.431363 2.787467 2.417693 1.395320 7 H 3.425799 2.161384 1.089413 2.151722 3.401274 8 H 3.905962 3.417542 2.155034 1.088360 2.161873 9 H 3.420571 3.899398 3.405586 2.161496 1.088740 10 H 2.157085 3.418164 3.877290 3.404241 2.155012 11 S 2.850865 2.739378 4.090666 5.152012 5.212243 12 O 3.689306 3.625548 4.918574 5.969560 6.006478 13 O 3.754802 3.636424 4.888926 5.950658 6.026615 14 C 2.543228 1.484662 2.479443 3.773867 4.293972 15 H 3.211517 2.144034 2.848516 4.144948 4.773185 16 H 3.339389 2.171509 2.780757 4.126236 4.835558 17 C 1.468435 2.524583 3.797627 4.285576 3.769678 18 H 2.182461 3.283654 4.485051 4.857931 4.206257 19 H 2.185702 3.221068 4.450427 4.875428 4.269892 6 7 8 9 10 6 C 0.000000 7 H 3.876832 0.000000 8 H 3.406249 2.473291 0.000000 9 H 2.155044 4.302063 2.495498 0.000000 10 H 1.089825 4.966647 4.305590 2.478007 0.000000 11 S 4.241482 4.530406 6.155312 6.245967 4.767204 12 O 5.010620 5.301284 6.955584 7.012638 5.450826 13 O 5.070478 5.245082 6.918183 7.035625 5.537595 14 C 3.811430 2.670430 4.633988 5.382587 4.694758 15 H 4.394741 2.824563 4.905533 5.837080 5.284926 16 H 4.517653 2.655711 4.848939 5.905138 5.440911 17 C 2.478676 4.681529 5.373902 4.633117 2.673013 18 H 2.886565 5.385115 5.926617 4.958612 2.822061 19 H 2.964187 5.325312 5.946943 5.048103 2.952417 11 12 13 14 15 11 S 0.000000 12 O 1.431440 0.000000 13 O 1.427502 2.516881 0.000000 14 C 1.933185 2.754779 2.791706 0.000000 15 H 2.499794 2.752896 3.541626 1.106060 0.000000 16 H 2.553161 3.514201 2.889637 1.104549 1.787329 17 C 2.238584 2.945710 3.077783 2.988824 3.650032 18 H 2.773121 3.631203 3.139747 3.740460 4.546516 19 H 2.682153 2.846306 3.703524 3.593184 3.991756 16 17 18 19 16 H 0.000000 17 C 3.826709 0.000000 18 H 4.391624 1.083403 0.000000 19 H 4.560985 1.083403 1.795552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775203 0.757936 -0.007089 2 6 0 0.698951 -0.658842 -0.030373 3 6 0 1.882019 -1.414242 -0.010943 4 6 0 3.129477 -0.789767 0.023726 5 6 0 3.208289 0.605667 0.033673 6 6 0 2.040146 1.368600 0.016539 7 1 0 1.827641 -2.502110 -0.031160 8 1 0 4.036353 -1.391325 0.038977 9 1 0 4.178045 1.100092 0.055364 10 1 0 2.104414 2.456476 0.027196 11 16 0 -1.965566 -0.025758 0.030883 12 8 0 -2.641678 0.086641 -1.225803 13 8 0 -2.644926 -0.098627 1.284247 14 6 0 -0.595215 -1.381988 -0.110489 15 1 0 -0.712011 -1.872367 -1.094997 16 1 0 -0.710298 -2.155245 0.669804 17 6 0 -0.427551 1.600363 -0.007816 18 1 0 -0.582530 2.230406 0.859818 19 1 0 -0.667652 2.115733 -0.930046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880524 0.6340305 0.5609675 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 335.4347664319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999422 -0.033665 0.004785 -0.000534 Ang= -3.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.420805286537E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129595 0.000490930 -0.000500071 2 6 -0.000182778 -0.002028314 -0.000368417 3 6 0.000061704 0.000105059 0.000034446 4 6 -0.000233490 -0.000286527 -0.000062518 5 6 -0.000203183 0.000119612 0.000039193 6 6 0.000108459 -0.000617891 0.001350208 7 1 0.000150192 -0.000019359 0.000259291 8 1 -0.000212480 -0.000217390 -0.000011805 9 1 -0.000175029 0.000198546 -0.000104219 10 1 0.000043820 -0.000027968 -0.000145683 11 16 -0.090189871 -0.027188540 -0.021132416 12 8 0.001319624 0.001374146 0.003285242 13 8 -0.001074651 -0.000708450 -0.000632630 14 6 0.036828136 -0.033653522 0.006190577 15 1 0.000787069 0.000103048 0.002311329 16 1 0.001604409 -0.003947615 -0.001864585 17 6 0.051376703 0.065081333 0.012070465 18 1 0.000274714 0.001678257 -0.000675333 19 1 -0.001412944 -0.000455355 -0.000043072 ------------------------------------------------------------------- Cartesian Forces: Max 0.090189871 RMS 0.018222048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080673062 RMS 0.009967069 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.26D-04 DEPred=-1.27D-03 R= 1.79D-01 Trust test= 1.79D-01 RLast= 2.91D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01142 0.01388 0.01654 0.02048 Eigenvalues --- 0.02084 0.02101 0.02105 0.02119 0.02138 Eigenvalues --- 0.02297 0.03771 0.04650 0.05643 0.07666 Eigenvalues --- 0.08578 0.09275 0.13441 0.15589 0.15994 Eigenvalues --- 0.16000 0.16000 0.16030 0.16287 0.17238 Eigenvalues --- 0.20654 0.22000 0.22633 0.23475 0.24663 Eigenvalues --- 0.27351 0.29390 0.32325 0.32567 0.32718 Eigenvalues --- 0.33064 0.34879 0.34880 0.34996 0.34996 Eigenvalues --- 0.35650 0.41624 0.42534 0.44775 0.46043 Eigenvalues --- 0.46283 0.46639 0.92425 0.973981000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.70014817D-04 EMin= 6.92458944D-03 Quartic linear search produced a step of -0.44626. Iteration 1 RMS(Cart)= 0.05778867 RMS(Int)= 0.00240684 Iteration 2 RMS(Cart)= 0.00269375 RMS(Int)= 0.00014875 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00014874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014874 Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 -0.00570 -0.00075 -0.00552 -0.00630 2.67526 R2 2.65475 -0.00007 0.00026 -0.00054 -0.00029 2.65445 R3 2.77494 -0.00369 -0.00309 0.00070 -0.00239 2.77255 R4 2.65280 -0.00013 0.00023 -0.00038 -0.00015 2.65265 R5 2.80561 -0.00091 0.00126 0.00105 0.00227 2.80788 R6 2.63705 0.00095 0.00149 -0.00156 -0.00007 2.63698 R7 2.05869 -0.00002 0.00006 -0.00008 -0.00002 2.05867 R8 2.64126 0.00042 -0.00163 0.00330 0.00168 2.64294 R9 2.05670 0.00007 0.00007 0.00001 0.00008 2.05678 R10 2.63677 0.00061 0.00119 -0.00173 -0.00054 2.63623 R11 2.05742 0.00006 0.00012 -0.00011 0.00001 2.05743 R12 2.05947 0.00003 0.00005 0.00003 0.00008 2.05955 R13 2.70503 -0.00194 0.00312 -0.00802 -0.00490 2.70013 R14 2.69759 -0.00101 -0.00086 0.00235 0.00149 2.69908 R15 3.65319 -0.04211 0.00000 0.00000 0.00000 3.65319 R16 4.82477 -0.01122 0.01045 -0.07053 -0.06036 4.76442 R17 4.23031 -0.08067 0.00000 0.00000 0.00000 4.23031 R18 2.09015 -0.00178 0.00058 -0.00182 -0.00125 2.08891 R19 2.08729 0.00378 0.00042 0.00031 0.00100 2.08829 R20 2.04733 -0.00153 0.00006 -0.00165 -0.00159 2.04575 R21 2.04733 -0.00026 -0.00003 0.00189 0.00187 2.04920 A1 2.07449 0.00172 -0.00008 0.00398 0.00390 2.07839 A2 2.12794 -0.00563 -0.00246 -0.00607 -0.00857 2.11937 A3 2.08076 0.00391 0.00253 0.00209 0.00467 2.08543 A4 2.08489 0.00098 -0.00097 0.00147 0.00048 2.08537 A5 2.13416 -0.00573 0.00045 -0.00545 -0.00512 2.12904 A6 2.06380 0.00478 0.00067 0.00428 0.00497 2.06877 A7 2.10937 -0.00109 0.00128 -0.00333 -0.00206 2.10731 A8 2.08866 0.00036 0.00018 -0.00049 -0.00031 2.08835 A9 2.08512 0.00073 -0.00144 0.00384 0.00241 2.08753 A10 2.09135 -0.00007 -0.00055 0.00146 0.00090 2.09225 A11 2.09194 0.00034 -0.00030 0.00129 0.00099 2.09294 A12 2.09988 -0.00027 0.00085 -0.00274 -0.00189 2.09799 A13 2.09278 -0.00025 -0.00060 0.00067 0.00005 2.09283 A14 2.09874 -0.00015 0.00093 -0.00231 -0.00137 2.09737 A15 2.09166 0.00039 -0.00033 0.00164 0.00133 2.09299 A16 2.11338 -0.00129 0.00095 -0.00409 -0.00317 2.11021 A17 2.07965 0.00062 0.00038 0.00039 0.00079 2.08044 A18 2.09014 0.00068 -0.00133 0.00370 0.00239 2.09253 A19 2.15321 -0.00144 -0.00396 0.00663 0.00261 2.15582 A20 1.90255 0.00118 0.00076 0.00649 0.00786 1.91041 A21 2.11462 0.00117 -0.01991 0.00340 -0.01723 2.09739 A22 1.94523 -0.00091 0.00473 -0.00924 -0.00487 1.94036 A23 1.54248 -0.00017 0.01270 -0.02066 -0.00765 1.53483 A24 1.84652 -0.00925 0.00231 0.00783 0.00963 1.85615 A25 1.93481 0.00548 0.00457 0.00569 0.01002 1.94483 A26 1.97544 -0.00758 -0.00108 -0.01014 -0.01153 1.96391 A27 1.87683 -0.00211 -0.00641 0.02659 0.02004 1.89687 A28 1.88328 -0.00280 -0.00634 0.01920 0.01306 1.89634 A29 2.03800 0.00037 -0.00223 0.00762 0.00555 2.04356 A30 2.04299 -0.00148 -0.00654 0.00319 -0.00318 2.03982 A31 1.95343 0.00058 -0.01050 0.02203 0.01175 1.96518 D1 0.01501 -0.00005 -0.00208 -0.01109 -0.01318 0.00182 D2 -3.09826 -0.00162 -0.01572 -0.02403 -0.03971 -3.13797 D3 -3.12723 0.00086 0.00153 -0.01158 -0.01006 -3.13730 D4 0.04269 -0.00071 -0.01211 -0.02452 -0.03659 0.00610 D5 -0.01367 0.00040 0.00324 0.01098 0.01423 0.00056 D6 3.13394 0.00020 -0.00270 0.01007 0.00739 3.14133 D7 3.12855 -0.00048 -0.00030 0.01146 0.01117 3.13972 D8 -0.00703 -0.00067 -0.00623 0.01055 0.00433 -0.00269 D9 2.04780 -0.00121 -0.02050 -0.03065 -0.05108 1.99672 D10 -1.85034 -0.00165 -0.04837 0.02062 -0.02780 -1.87814 D11 -1.09444 -0.00030 -0.01687 -0.03114 -0.04795 -1.14239 D12 1.29061 -0.00074 -0.04473 0.02013 -0.02467 1.26593 D13 -0.00599 -0.00032 -0.00032 0.00354 0.00319 -0.00280 D14 -3.13901 -0.00049 -0.00536 0.00087 -0.00452 3.13966 D15 3.10842 0.00102 0.01277 0.01581 0.02864 3.13705 D16 -0.02460 0.00084 0.00773 0.01314 0.02093 -0.00367 D17 -0.10623 0.00694 0.02145 -0.04075 -0.01925 -0.12548 D18 1.92335 0.00198 0.01749 -0.00201 0.01553 1.93888 D19 -2.24097 -0.00299 0.01184 0.01991 0.03163 -2.20933 D20 3.06336 0.00545 0.00797 -0.05350 -0.04546 3.01790 D21 -1.19025 0.00049 0.00401 -0.01476 -0.01068 -1.20093 D22 0.92863 -0.00448 -0.00164 0.00716 0.00542 0.93405 D23 -0.00476 0.00036 0.00161 0.00451 0.00613 0.00137 D24 3.14098 0.00008 -0.00150 0.00084 -0.00066 3.14032 D25 3.12827 0.00053 0.00665 0.00715 0.01382 -3.14109 D26 -0.00917 0.00025 0.00354 0.00348 0.00703 -0.00214 D27 0.00630 -0.00002 -0.00048 -0.00480 -0.00526 0.00104 D28 -3.13595 -0.00018 0.00155 -0.00758 -0.00602 3.14122 D29 -3.13946 0.00026 0.00265 -0.00110 0.00155 -3.13790 D30 0.00148 0.00010 0.00468 -0.00388 0.00080 0.00228 D31 0.00304 -0.00038 -0.00198 -0.00306 -0.00504 -0.00200 D32 3.13858 -0.00018 0.00398 -0.00216 0.00184 3.14042 D33 -3.13790 -0.00022 -0.00400 -0.00029 -0.00428 3.14100 D34 -0.00236 -0.00002 0.00197 0.00062 0.00260 0.00024 D35 1.94457 0.00388 0.04898 0.06068 0.10958 2.05415 D36 -0.12395 0.00332 0.04568 0.03694 0.08238 -0.04157 D37 -1.90381 0.00206 0.04866 0.06776 0.11650 -1.78731 D38 2.31085 0.00150 0.04536 0.04402 0.08931 2.40015 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.241791 0.001800 NO RMS Displacement 0.058074 0.001200 NO Predicted change in Energy=-8.879228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686688 -0.721338 0.114658 2 6 0 -0.682125 0.694237 0.131726 3 6 0 -1.898201 1.390112 0.045976 4 6 0 -3.107752 0.702220 -0.058975 5 6 0 -3.114567 -0.696218 -0.077768 6 6 0 -1.912633 -1.398949 0.009685 7 1 0 -1.898060 2.479415 0.060684 8 1 0 -4.042941 1.255286 -0.123457 9 1 0 -4.055561 -1.237768 -0.159147 10 1 0 -1.918356 -2.488717 -0.003883 11 16 0 1.987923 0.194714 0.560131 12 8 0 2.921721 0.231305 -0.520742 13 8 0 2.373234 0.188505 1.935455 14 6 0 0.577127 1.476038 0.235982 15 1 0 0.797092 2.014680 -0.703907 16 1 0 0.554518 2.206445 1.064950 17 6 0 0.558587 -1.491610 0.207181 18 1 0 0.697538 -2.099610 1.092035 19 1 0 0.896687 -1.987146 -0.696165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415685 0.000000 3 C 2.435304 1.403722 0.000000 4 C 2.813933 2.433125 1.395429 0.000000 5 C 2.435622 2.809631 2.418188 1.398581 0.000000 6 C 1.404677 2.431146 2.789334 2.418250 1.395035 7 H 3.422741 2.161112 1.089402 2.153159 3.403484 8 H 3.902330 3.416867 2.155643 1.088402 2.161558 9 H 3.419207 3.898374 3.406175 2.161465 1.088746 10 H 2.157472 3.417287 3.879202 3.405845 2.156254 11 S 2.862017 2.749947 4.098206 5.158173 5.218819 12 O 3.785747 3.691575 4.989555 6.065438 6.123177 13 O 3.675084 3.583911 4.822774 5.855157 5.912002 14 C 2.537796 1.485866 2.484096 3.776788 4.294850 15 H 3.218299 2.151729 2.866534 4.169688 4.800218 16 H 3.318970 2.164940 2.778585 4.115594 4.815957 17 C 1.467171 2.514555 3.790266 4.280861 3.769072 18 H 2.184258 3.260559 4.473283 4.863673 4.227303 19 H 2.183296 3.219917 4.446127 4.865618 4.258999 6 7 8 9 10 6 C 0.000000 7 H 3.878726 0.000000 8 H 3.406009 2.476472 0.000000 9 H 2.155603 4.303555 2.493341 0.000000 10 H 1.089868 4.968593 4.306474 2.481255 0.000000 11 S 4.249363 4.535435 6.161447 6.252444 4.772622 12 O 5.129334 5.349986 7.050738 7.139426 5.576022 13 O 4.959563 5.196825 6.822349 6.910212 5.417222 14 C 3.809943 2.676573 4.639284 5.383555 4.690869 15 H 4.416411 2.839793 4.933511 5.867148 5.305118 16 H 4.494361 2.664245 4.842896 5.883353 5.413137 17 C 2.480831 4.671789 5.369248 4.635623 2.678436 18 H 2.911255 5.363608 5.933371 4.990008 2.862751 19 H 2.955754 5.322932 5.936438 5.037333 2.941989 11 12 13 14 15 11 S 0.000000 12 O 1.428848 0.000000 13 O 1.428293 2.517057 0.000000 14 C 1.933186 2.760274 2.787822 0.000000 15 H 2.515581 2.779933 3.575664 1.105401 0.000000 16 H 2.521221 3.466879 2.852646 1.105076 1.795682 17 C 2.238584 3.013754 3.017062 2.967845 3.630570 18 H 2.685505 3.602945 2.958849 3.678667 4.490291 19 H 2.744009 3.008831 3.720091 3.600647 4.003073 16 17 18 19 16 H 0.000000 17 C 3.796234 0.000000 18 H 4.308515 1.082562 0.000000 19 H 4.561229 1.084390 1.802768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781407 0.755865 -0.060474 2 6 0 0.703243 -0.657655 -0.064630 3 6 0 1.883819 -1.415027 -0.009273 4 6 0 3.130230 -0.790050 0.046291 5 6 0 3.209974 0.606254 0.048766 6 6 0 2.043547 1.369724 -0.003051 7 1 0 1.826814 -2.502936 -0.010493 8 1 0 4.037031 -1.390395 0.090052 9 1 0 4.179934 1.098846 0.092354 10 1 0 2.105965 2.457798 -0.000002 11 16 0 -1.970680 -0.023635 0.037172 12 8 0 -2.763454 -0.002909 -1.151393 13 8 0 -2.523233 -0.008586 1.354168 14 6 0 -0.597077 -1.373824 -0.128398 15 1 0 -0.725377 -1.892671 -1.095998 16 1 0 -0.714670 -2.111123 0.686315 17 6 0 -0.425187 1.588992 -0.111646 18 1 0 -0.642207 2.196187 0.757927 19 1 0 -0.622847 2.108733 -1.042614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3961174 0.6321659 0.5606247 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 335.4393221935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.014846 -0.005583 -0.000046 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.426279106916E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001905247 -0.001303685 -0.000263269 2 6 0.001084163 0.000292607 0.000498998 3 6 -0.000141452 0.000289744 0.000031047 4 6 -0.000213504 -0.000491847 0.000129231 5 6 -0.000270562 0.000501968 0.000056873 6 6 -0.000030160 -0.000617015 0.000129856 7 1 0.000044569 -0.000084565 -0.000031527 8 1 -0.000107477 -0.000133851 -0.000118044 9 1 -0.000104838 0.000142379 -0.000047909 10 1 -0.000007614 0.000092949 0.000002807 11 16 -0.092507655 -0.026895523 -0.025050626 12 8 0.001013956 -0.000008963 0.001652055 13 8 0.000501460 0.000417436 -0.001230317 14 6 0.036434227 -0.032400120 0.009351643 15 1 0.000792396 -0.000713072 0.002889018 16 1 0.000554413 -0.001871890 -0.002846237 17 6 0.053651127 0.063254964 0.014573662 18 1 -0.002281416 -0.001778001 -0.001138083 19 1 -0.000316881 0.001306485 0.001410820 ------------------------------------------------------------------- Cartesian Forces: Max 0.092507655 RMS 0.018502707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080040351 RMS 0.010056505 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.47D-04 DEPred=-8.88D-04 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 2.4000D+00 7.4209D-01 Trust test= 6.16D-01 RLast= 2.47D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.01173 0.01415 0.01667 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02123 0.02138 Eigenvalues --- 0.03462 0.04038 0.04372 0.05256 0.07530 Eigenvalues --- 0.08424 0.09332 0.13428 0.15671 0.15996 Eigenvalues --- 0.16000 0.16000 0.16030 0.16309 0.19317 Eigenvalues --- 0.21998 0.22070 0.22917 0.24105 0.24828 Eigenvalues --- 0.27364 0.31419 0.32514 0.32622 0.33002 Eigenvalues --- 0.33986 0.34880 0.34880 0.34996 0.35004 Eigenvalues --- 0.35931 0.41630 0.42528 0.44766 0.46031 Eigenvalues --- 0.46234 0.46656 0.91065 0.972241000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78942864D-04 EMin= 7.14124817D-03 Quartic linear search produced a step of -0.27019. Iteration 1 RMS(Cart)= 0.01415813 RMS(Int)= 0.00033110 Iteration 2 RMS(Cart)= 0.00031422 RMS(Int)= 0.00007278 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007278 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67526 -0.00133 0.00170 -0.00247 -0.00076 2.67450 R2 2.65445 0.00037 0.00008 0.00051 0.00059 2.65505 R3 2.77255 -0.00121 0.00065 -0.00481 -0.00417 2.76838 R4 2.65265 0.00008 0.00004 0.00037 0.00041 2.65306 R5 2.80788 -0.00259 -0.00061 -0.00132 -0.00191 2.80596 R6 2.63698 0.00051 0.00002 0.00065 0.00066 2.63764 R7 2.05867 -0.00008 0.00001 -0.00011 -0.00010 2.05857 R8 2.64294 0.00000 -0.00045 -0.00013 -0.00059 2.64235 R9 2.05678 0.00003 -0.00002 0.00009 0.00007 2.05685 R10 2.63623 0.00072 0.00015 0.00048 0.00063 2.63686 R11 2.05743 0.00002 0.00000 0.00006 0.00006 2.05749 R12 2.05955 -0.00009 -0.00002 -0.00009 -0.00011 2.05944 R13 2.70013 -0.00059 0.00132 -0.00203 -0.00070 2.69943 R14 2.69908 -0.00105 -0.00040 -0.00084 -0.00124 2.69784 R15 3.65319 -0.04548 0.00000 0.00000 0.00000 3.65319 R16 4.76442 -0.00882 0.01631 -0.02372 -0.00733 4.75709 R17 4.23031 -0.08004 0.00000 0.00000 0.00000 4.23031 R18 2.08891 -0.00265 0.00034 -0.00577 -0.00543 2.08347 R19 2.08829 0.00265 -0.00027 -0.00721 -0.00758 2.08071 R20 2.04575 -0.00022 0.00043 -0.00202 -0.00159 2.04416 R21 2.04920 -0.00187 -0.00050 -0.00303 -0.00353 2.04567 A1 2.07839 -0.00002 -0.00105 0.00130 0.00025 2.07863 A2 2.11937 -0.00159 0.00232 -0.00114 0.00120 2.12057 A3 2.08543 0.00161 -0.00126 -0.00017 -0.00146 2.08397 A4 2.08537 0.00103 -0.00013 -0.00005 -0.00017 2.08520 A5 2.12904 -0.00457 0.00138 -0.00154 -0.00008 2.12895 A6 2.06877 0.00354 -0.00134 0.00159 0.00024 2.06902 A7 2.10731 -0.00078 0.00056 -0.00047 0.00009 2.10740 A8 2.08835 0.00035 0.00008 -0.00039 -0.00031 2.08804 A9 2.08753 0.00043 -0.00065 0.00086 0.00021 2.08774 A10 2.09225 0.00006 -0.00024 0.00028 0.00004 2.09229 A11 2.09294 0.00015 -0.00027 0.00104 0.00077 2.09371 A12 2.09799 -0.00021 0.00051 -0.00132 -0.00080 2.09719 A13 2.09283 0.00021 -0.00001 -0.00009 -0.00010 2.09273 A14 2.09737 -0.00028 0.00037 -0.00108 -0.00071 2.09665 A15 2.09299 0.00008 -0.00036 0.00118 0.00082 2.09380 A16 2.11021 -0.00049 0.00086 -0.00097 -0.00010 2.11011 A17 2.08044 0.00025 -0.00021 0.00030 0.00008 2.08052 A18 2.09253 0.00024 -0.00065 0.00067 0.00002 2.09255 A19 2.15582 -0.00157 -0.00070 -0.00841 -0.00914 2.14668 A20 1.91041 0.00088 -0.00212 0.00665 0.00430 1.91471 A21 2.09739 0.00167 0.00466 0.00029 0.00518 2.10256 A22 1.94036 -0.00063 0.00132 -0.00573 -0.00422 1.93614 A23 1.53483 0.00032 0.00207 -0.00746 -0.00561 1.52922 A24 1.85615 -0.01330 -0.00260 0.00290 0.00046 1.85661 A25 1.94483 0.00449 -0.00271 0.01534 0.01269 1.95752 A26 1.96391 -0.00609 0.00312 -0.00049 0.00269 1.96660 A27 1.89687 -0.00179 -0.00541 -0.00380 -0.00920 1.88767 A28 1.89634 -0.00308 -0.00353 -0.00224 -0.00588 1.89046 A29 2.04356 -0.00208 -0.00150 -0.00981 -0.01152 2.03203 A30 2.03982 0.00011 0.00086 -0.00873 -0.00809 2.03173 A31 1.96518 0.00020 -0.00317 -0.00410 -0.00756 1.95761 D1 0.00182 0.00085 0.00356 -0.00410 -0.00053 0.00129 D2 -3.13797 0.00116 0.01073 -0.00717 0.00354 -3.13443 D3 -3.13730 0.00153 0.00272 -0.00077 0.00196 -3.13533 D4 0.00610 0.00184 0.00989 -0.00384 0.00604 0.01214 D5 0.00056 -0.00051 -0.00384 0.00427 0.00042 0.00098 D6 3.14133 -0.00007 -0.00200 0.00196 -0.00005 3.14128 D7 3.13972 -0.00118 -0.00302 0.00100 -0.00201 3.13771 D8 -0.00269 -0.00074 -0.00117 -0.00131 -0.00248 -0.00517 D9 1.99672 0.00236 0.01380 0.04203 0.05574 2.05246 D10 -1.87814 0.00010 0.00751 0.01034 0.01794 -1.86020 D11 -1.14239 0.00304 0.01295 0.04537 0.05824 -1.08414 D12 1.26593 0.00078 0.00667 0.01369 0.02044 1.28638 D13 -0.00280 -0.00062 -0.00086 0.00146 0.00060 -0.00220 D14 3.13966 -0.00014 0.00122 -0.00030 0.00093 3.14059 D15 3.13705 -0.00093 -0.00774 0.00442 -0.00333 3.13372 D16 -0.00367 -0.00045 -0.00566 0.00266 -0.00301 -0.00668 D17 -0.12548 0.00802 0.00520 -0.00195 0.00324 -0.12224 D18 1.93888 0.00028 -0.00420 0.00357 -0.00064 1.93823 D19 -2.20933 -0.00485 -0.00855 0.01163 0.00312 -2.20621 D20 3.01790 0.00833 0.01228 -0.00499 0.00728 3.02518 D21 -1.20093 0.00059 0.00289 0.00053 0.00339 -1.19753 D22 0.93405 -0.00454 -0.00146 0.00859 0.00716 0.94120 D23 0.00137 0.00003 -0.00166 0.00111 -0.00055 0.00082 D24 3.14032 0.00029 0.00018 0.00098 0.00116 3.14148 D25 -3.14109 -0.00045 -0.00374 0.00287 -0.00087 3.14122 D26 -0.00214 -0.00020 -0.00190 0.00274 0.00083 -0.00131 D27 0.00104 0.00032 0.00142 -0.00099 0.00043 0.00146 D28 3.14122 0.00009 0.00163 -0.00029 0.00133 -3.14063 D29 -3.13790 0.00006 -0.00042 -0.00087 -0.00129 -3.13919 D30 0.00228 -0.00016 -0.00022 -0.00016 -0.00038 0.00190 D31 -0.00200 -0.00007 0.00136 -0.00173 -0.00037 -0.00237 D32 3.14042 -0.00052 -0.00050 0.00060 0.00010 3.14052 D33 3.14100 0.00015 0.00116 -0.00243 -0.00127 3.13972 D34 0.00024 -0.00029 -0.00070 -0.00010 -0.00080 -0.00057 D35 2.05415 -0.00008 -0.02961 0.02300 -0.00660 2.04755 D36 -0.04157 0.00302 -0.02226 0.00526 -0.01693 -0.05851 D37 -1.78731 -0.00213 -0.03148 0.01162 -0.01986 -1.80718 D38 2.40015 0.00097 -0.02413 -0.00612 -0.03020 2.36995 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.075912 0.001800 NO RMS Displacement 0.014133 0.001200 NO Predicted change in Energy=-2.750297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685245 -0.720400 0.119940 2 6 0 -0.681957 0.694788 0.136200 3 6 0 -1.898690 1.389452 0.046512 4 6 0 -3.107644 0.700171 -0.060838 5 6 0 -3.113138 -0.697974 -0.078767 6 6 0 -1.910453 -1.399598 0.012457 7 1 0 -1.899322 2.478720 0.059726 8 1 0 -4.043529 1.251625 -0.129489 9 1 0 -4.053756 -1.239762 -0.163265 10 1 0 -1.915010 -2.489321 -0.000525 11 16 0 1.989577 0.197286 0.555736 12 8 0 2.918549 0.226961 -0.529011 13 8 0 2.392729 0.211658 1.925192 14 6 0 0.575908 1.477160 0.238453 15 1 0 0.805713 2.018743 -0.693986 16 1 0 0.557698 2.204048 1.065284 17 6 0 0.557426 -1.489904 0.218704 18 1 0 0.657367 -2.134261 1.081800 19 1 0 0.901319 -1.967792 -0.689707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415285 0.000000 3 C 2.435019 1.403938 0.000000 4 C 2.814023 2.433683 1.395780 0.000000 5 C 2.436114 2.810095 2.418248 1.398271 0.000000 6 C 1.404991 2.431248 2.789283 2.418196 1.395367 7 H 3.422277 2.161074 1.089349 2.153558 3.403515 8 H 3.902457 3.417722 2.156457 1.088437 2.160818 9 H 3.420060 3.898871 3.406036 2.160778 1.088778 10 H 2.157757 3.417260 3.879093 3.405713 2.156515 11 S 2.861248 2.749657 4.098682 5.158946 5.219366 12 O 3.782321 3.691207 4.988827 6.062847 6.118779 13 O 3.688033 3.589931 4.830416 5.868310 5.929405 14 C 2.536498 1.484853 2.483580 3.776486 4.294286 15 H 3.223094 2.157598 2.873698 4.177783 4.807955 16 H 3.315264 2.162824 2.781242 4.118802 4.817221 17 C 1.464964 2.513117 3.788515 4.278704 3.766786 18 H 2.174117 3.269781 4.474573 4.849220 4.198397 19 H 2.174557 3.205966 4.433188 4.856469 4.254591 6 7 8 9 10 6 C 0.000000 7 H 3.878622 0.000000 8 H 3.405752 2.477739 0.000000 9 H 2.156426 4.303303 2.491637 0.000000 10 H 1.089810 4.968432 4.306031 2.482362 0.000000 11 S 4.249168 4.535913 6.162754 6.253315 4.772115 12 O 5.124270 5.350599 7.048410 7.134289 5.569630 13 O 4.977156 5.200119 6.835837 6.930039 5.436937 14 C 3.809042 2.676160 4.639553 5.383014 4.689857 15 H 4.422858 2.845501 4.941889 5.874858 5.310919 16 H 4.492937 2.668996 4.848287 5.885123 5.410910 17 C 2.478128 4.670210 5.367123 4.633732 2.675786 18 H 2.876964 5.372233 5.918604 4.954291 2.813293 19 H 2.953293 5.308174 5.927058 5.035866 2.945959 11 12 13 14 15 11 S 0.000000 12 O 1.428476 0.000000 13 O 1.427637 2.509947 0.000000 14 C 1.933186 2.764048 2.783419 0.000000 15 H 2.506202 2.775207 3.555879 1.102527 0.000000 16 H 2.517342 3.467602 2.841900 1.101067 1.786304 17 C 2.238584 3.013570 3.029151 2.967187 3.633903 18 H 2.736355 3.644589 3.037454 3.709479 4.519167 19 H 2.724518 2.985294 3.716451 3.582606 3.987684 16 17 18 19 16 H 0.000000 17 C 3.789720 0.000000 18 H 4.339485 1.081721 0.000000 19 H 4.538978 1.082520 1.795957 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782401 0.755309 -0.053774 2 6 0 0.702847 -0.657721 -0.060837 3 6 0 1.883185 -1.416283 -0.011569 4 6 0 3.130644 -0.792399 0.041509 5 6 0 3.211695 0.603510 0.046912 6 6 0 2.045454 1.368247 0.001005 7 1 0 1.825000 -2.504068 -0.015923 8 1 0 4.037594 -1.392979 0.079461 9 1 0 4.182682 1.094417 0.087329 10 1 0 2.108776 2.456204 0.006235 11 16 0 -1.970223 -0.020489 0.035331 12 8 0 -2.758362 0.010437 -1.155646 13 8 0 -2.539634 -0.026065 1.344486 14 6 0 -0.597338 -1.371862 -0.126479 15 1 0 -0.738320 -1.891331 -1.088686 16 1 0 -0.719577 -2.106504 0.684512 17 6 0 -0.420832 1.589914 -0.096017 18 1 0 -0.592652 2.230493 0.758534 19 1 0 -0.624323 2.094320 -1.031974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4000330 0.6316586 0.5599746 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 335.4394753111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002199 0.000415 0.000475 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429247197587E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9987 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 0.000059897 -0.000033584 -0.000124709 2 6 0.000424844 0.000794938 -0.000402613 3 6 -0.000362575 0.000105839 0.000127272 4 6 0.000104800 -0.000052177 0.000089748 5 6 0.000077403 0.000064663 0.000033724 6 6 -0.000532906 -0.000294341 0.000186146 7 1 0.000018339 -0.000071329 -0.000021425 8 1 -0.000033351 -0.000042246 -0.000061223 9 1 -0.000034812 0.000054094 -0.000015447 10 1 -0.000059715 0.000112819 -0.000010325 11 16 -0.092244260 -0.027546836 -0.021990414 12 8 0.000581759 -0.000282499 0.000590379 13 8 0.000125240 -0.000133613 -0.000405547 14 6 0.037822588 -0.033883035 0.008837826 15 1 -0.000029983 -0.000232685 0.001280656 16 1 0.000210114 -0.000592180 -0.001063677 17 6 0.053209817 0.062044764 0.012766701 18 1 0.000232180 -0.000225869 -0.000019051 19 1 0.000430621 0.000213278 0.000201978 ------------------------------------------------------------------- Cartesian Forces: Max 0.092244260 RMS 0.018381026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081342712 RMS 0.010066206 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.97D-04 DEPred=-2.75D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.4000D+00 3.0023D-01 Trust test= 1.08D+00 RLast= 1.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00712 0.01119 0.01414 0.01666 0.02082 Eigenvalues --- 0.02100 0.02104 0.02118 0.02127 0.02139 Eigenvalues --- 0.03483 0.04045 0.05158 0.05889 0.07160 Eigenvalues --- 0.09002 0.09450 0.13385 0.15919 0.15997 Eigenvalues --- 0.16000 0.16001 0.16058 0.16537 0.19499 Eigenvalues --- 0.21740 0.22002 0.22552 0.23359 0.24632 Eigenvalues --- 0.27326 0.30282 0.32041 0.32623 0.32799 Eigenvalues --- 0.33286 0.34879 0.34880 0.34995 0.34996 Eigenvalues --- 0.36136 0.41653 0.43193 0.44948 0.46115 Eigenvalues --- 0.46555 0.46768 0.91698 0.970821000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.28202921D-05 EMin= 7.11758199D-03 Quartic linear search produced a step of 0.08566. Iteration 1 RMS(Cart)= 0.00768031 RMS(Int)= 0.00003686 Iteration 2 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67450 -0.00108 -0.00006 0.00246 0.00240 2.67690 R2 2.65505 0.00037 0.00005 0.00142 0.00147 2.65652 R3 2.76838 0.00122 -0.00036 0.00293 0.00257 2.77096 R4 2.65306 -0.00010 0.00003 0.00061 0.00065 2.65371 R5 2.80596 -0.00202 -0.00016 -0.00089 -0.00105 2.80491 R6 2.63764 0.00011 0.00006 -0.00034 -0.00028 2.63736 R7 2.05857 -0.00007 -0.00001 -0.00023 -0.00024 2.05833 R8 2.64235 0.00044 -0.00005 -0.00025 -0.00030 2.64205 R9 2.05685 0.00001 0.00001 0.00003 0.00004 2.05689 R10 2.63686 0.00033 0.00005 -0.00013 -0.00008 2.63678 R11 2.05749 0.00000 0.00001 0.00001 0.00001 2.05751 R12 2.05944 -0.00011 -0.00001 -0.00036 -0.00037 2.05907 R13 2.69943 -0.00008 -0.00006 -0.00036 -0.00042 2.69900 R14 2.69784 -0.00035 -0.00011 -0.00057 -0.00068 2.69717 R15 3.65319 -0.04445 0.00000 0.00000 0.00000 3.65319 R16 4.75709 -0.00884 -0.00063 -0.00671 -0.00734 4.74975 R17 4.23031 -0.08134 0.00000 0.00000 0.00000 4.23031 R18 2.08347 -0.00120 -0.00047 -0.00449 -0.00496 2.07851 R19 2.08071 0.00483 -0.00065 -0.00448 -0.00513 2.07559 R20 2.04416 0.00014 -0.00014 0.00022 0.00008 2.04424 R21 2.04567 -0.00013 -0.00030 -0.00068 -0.00099 2.04468 A1 2.07863 -0.00004 0.00002 -0.00087 -0.00085 2.07779 A2 2.12057 -0.00257 0.00010 0.00103 0.00113 2.12170 A3 2.08397 0.00261 -0.00012 -0.00018 -0.00031 2.08367 A4 2.08520 0.00112 -0.00001 -0.00005 -0.00007 2.08513 A5 2.12895 -0.00488 -0.00001 0.00013 0.00011 2.12906 A6 2.06902 0.00377 0.00002 -0.00003 -0.00002 2.06899 A7 2.10740 -0.00088 0.00001 0.00006 0.00007 2.10747 A8 2.08804 0.00042 -0.00003 -0.00024 -0.00027 2.08778 A9 2.08774 0.00045 0.00002 0.00018 0.00019 2.08793 A10 2.09229 0.00011 0.00000 0.00032 0.00032 2.09261 A11 2.09371 0.00000 0.00007 0.00034 0.00040 2.09411 A12 2.09719 -0.00011 -0.00007 -0.00066 -0.00073 2.09646 A13 2.09273 0.00028 -0.00001 0.00047 0.00046 2.09319 A14 2.09665 -0.00021 -0.00006 -0.00079 -0.00085 2.09580 A15 2.09380 -0.00007 0.00007 0.00032 0.00039 2.09420 A16 2.11011 -0.00060 -0.00001 0.00007 0.00006 2.11017 A17 2.08052 0.00036 0.00001 0.00033 0.00033 2.08085 A18 2.09255 0.00024 0.00000 -0.00039 -0.00039 2.09216 A19 2.14668 -0.00051 -0.00078 -0.00416 -0.00494 2.14173 A20 1.91471 0.00006 0.00037 0.00676 0.00713 1.92184 A21 2.10256 0.00187 0.00044 0.00350 0.00394 2.10650 A22 1.93614 0.00006 -0.00036 -0.00157 -0.00194 1.93420 A23 1.52922 0.00030 -0.00048 -0.00087 -0.00135 1.52787 A24 1.85661 -0.01302 0.00004 -0.00128 -0.00124 1.85537 A25 1.95752 0.00336 0.00109 0.00671 0.00780 1.96532 A26 1.96660 -0.00633 0.00023 0.00158 0.00180 1.96839 A27 1.88767 0.00029 -0.00079 -0.00044 -0.00123 1.88644 A28 1.89046 -0.00220 -0.00050 -0.00436 -0.00488 1.88558 A29 2.03203 0.00033 -0.00099 0.00403 0.00300 2.03504 A30 2.03173 0.00049 -0.00069 0.00484 0.00411 2.03584 A31 1.95761 -0.00033 -0.00065 0.00091 0.00021 1.95783 D1 0.00129 0.00015 -0.00005 -0.00144 -0.00149 -0.00020 D2 -3.13443 -0.00006 0.00030 -0.01077 -0.01047 3.13829 D3 -3.13533 0.00039 0.00017 0.00252 0.00269 -3.13265 D4 0.01214 0.00019 0.00052 -0.00681 -0.00629 0.00584 D5 0.00098 -0.00004 0.00004 0.00285 0.00289 0.00387 D6 3.14128 0.00003 0.00000 0.00179 0.00178 -3.14012 D7 3.13771 -0.00029 -0.00017 -0.00102 -0.00119 3.13652 D8 -0.00517 -0.00023 -0.00021 -0.00208 -0.00229 -0.00747 D9 2.05246 -0.00015 0.00477 0.00302 0.00778 2.06024 D10 -1.86020 0.00030 0.00154 0.01539 0.01694 -1.84326 D11 -1.08414 0.00010 0.00499 0.00699 0.01196 -1.07218 D12 1.28638 0.00055 0.00175 0.01936 0.02113 1.30750 D13 -0.00220 -0.00016 0.00005 -0.00108 -0.00103 -0.00323 D14 3.14059 -0.00008 0.00008 -0.00122 -0.00114 3.13945 D15 3.13372 0.00001 -0.00029 0.00793 0.00764 3.14136 D16 -0.00668 0.00009 -0.00026 0.00779 0.00753 0.00085 D17 -0.12224 0.00608 0.00028 0.00148 0.00175 -0.12049 D18 1.93823 0.00024 -0.00006 0.00384 0.00379 1.94202 D19 -2.20621 -0.00487 0.00027 0.00435 0.00462 -2.20159 D20 3.02518 0.00588 0.00062 -0.00777 -0.00715 3.01803 D21 -1.19753 0.00004 0.00029 -0.00540 -0.00511 -1.20265 D22 0.94120 -0.00507 0.00061 -0.00490 -0.00428 0.93693 D23 0.00082 0.00006 -0.00005 0.00223 0.00219 0.00301 D24 3.14148 0.00009 0.00010 0.00212 0.00222 -3.13948 D25 3.14122 -0.00002 -0.00007 0.00237 0.00230 -3.13966 D26 -0.00131 0.00000 0.00007 0.00226 0.00233 0.00103 D27 0.00146 0.00005 0.00004 -0.00083 -0.00079 0.00067 D28 -3.14063 -0.00001 0.00011 -0.00091 -0.00080 -3.14143 D29 -3.13919 0.00002 -0.00011 -0.00072 -0.00083 -3.14002 D30 0.00190 -0.00004 -0.00003 -0.00080 -0.00084 0.00106 D31 -0.00237 -0.00006 -0.00003 -0.00173 -0.00176 -0.00413 D32 3.14052 -0.00013 0.00001 -0.00066 -0.00065 3.13987 D33 3.13972 0.00000 -0.00011 -0.00164 -0.00175 3.13797 D34 -0.00057 -0.00007 -0.00007 -0.00057 -0.00064 -0.00121 D35 2.04755 -0.00087 -0.00057 0.00710 0.00653 2.05408 D36 -0.05851 0.00223 -0.00145 0.00012 -0.00133 -0.05983 D37 -1.80718 -0.00149 -0.00170 0.00622 0.00452 -1.80266 D38 2.36995 0.00161 -0.00259 -0.00076 -0.00334 2.36661 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.026888 0.001800 NO RMS Displacement 0.007677 0.001200 NO Predicted change in Energy=-3.328133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684949 -0.720799 0.114708 2 6 0 -0.681921 0.695690 0.128115 3 6 0 -1.899570 1.389974 0.042644 4 6 0 -3.108620 0.700290 -0.058932 5 6 0 -3.114422 -0.697742 -0.072662 6 6 0 -1.911873 -1.399843 0.016003 7 1 0 -1.900274 2.479129 0.054761 8 1 0 -4.045023 1.251044 -0.126451 9 1 0 -4.055919 -1.238807 -0.151949 10 1 0 -1.917639 -2.489404 0.006834 11 16 0 1.986268 0.197330 0.556968 12 8 0 2.929064 0.224701 -0.515547 13 8 0 2.378501 0.209632 1.929239 14 6 0 0.574827 1.478290 0.234196 15 1 0 0.813092 2.022933 -0.691211 16 1 0 0.556500 2.202413 1.059840 17 6 0 0.558359 -1.491975 0.212607 18 1 0 0.659145 -2.141361 1.071883 19 1 0 0.911999 -1.959894 -0.696629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416556 0.000000 3 C 2.436362 1.404282 0.000000 4 C 2.814929 2.433902 1.395630 0.000000 5 C 2.436796 2.810521 2.418206 1.398112 0.000000 6 C 1.405769 2.432409 2.789972 2.418342 1.395325 7 H 3.423470 2.161115 1.089222 2.153438 3.403366 8 H 3.903385 3.418140 2.156586 1.088457 2.160250 9 H 3.420946 3.899305 3.405612 2.160121 1.088785 10 H 2.158501 3.418557 3.879586 3.405424 2.156076 11 S 2.859013 2.748001 4.097154 5.156567 5.216764 12 O 3.788441 3.698018 4.998515 6.073575 6.129500 13 O 3.680075 3.584199 4.822275 5.856797 5.916345 14 C 2.537184 1.484294 2.483371 3.776108 4.294163 15 H 3.228265 2.160540 2.880576 4.186764 4.817680 16 H 3.313554 2.161484 2.779753 4.115961 4.813433 17 C 1.466327 2.516210 3.791562 4.280946 3.768489 18 H 2.177331 3.276891 4.480701 4.852811 4.199265 19 H 2.178042 3.205138 4.435433 4.862984 4.265493 6 7 8 9 10 6 C 0.000000 7 H 3.879183 0.000000 8 H 3.405558 2.478100 0.000000 9 H 2.156634 4.302624 2.490005 0.000000 10 H 1.089615 4.968795 4.305169 2.482226 0.000000 11 S 4.247247 4.534758 6.160669 6.250846 4.770920 12 O 5.133845 5.360056 7.059934 7.145911 5.579406 13 O 4.965702 5.193477 6.824372 6.916001 5.425611 14 C 3.809848 2.675818 4.639474 5.382892 4.691127 15 H 4.431815 2.850780 4.951369 5.885322 5.320277 16 H 4.489846 2.668801 4.846278 5.880888 5.407711 17 C 2.479756 4.673271 5.369380 4.635575 2.677270 18 H 2.876607 5.379042 5.922298 4.954210 2.809853 19 H 2.965764 5.308332 5.933573 5.049441 2.963459 11 12 13 14 15 11 S 0.000000 12 O 1.428251 0.000000 13 O 1.427279 2.506058 0.000000 14 C 1.933186 2.770565 2.781349 0.000000 15 H 2.503421 2.782415 3.550398 1.099902 0.000000 16 H 2.513459 3.467312 2.836674 1.098353 1.778829 17 C 2.238584 3.016194 3.025757 2.970389 3.638180 18 H 2.737858 3.642899 3.036184 3.716275 4.524770 19 H 2.716463 2.978891 3.708457 3.577880 3.984058 16 17 18 19 16 H 0.000000 17 C 3.790292 0.000000 18 H 4.345004 1.081764 0.000000 19 H 4.531706 1.081998 1.795689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781403 0.755798 -0.060757 2 6 0 0.703013 -0.658563 -0.069111 3 6 0 1.884102 -1.416255 -0.014908 4 6 0 3.130697 -0.791414 0.043055 5 6 0 3.210914 0.604371 0.051152 6 6 0 2.044803 1.369033 0.002089 7 1 0 1.826610 -2.503950 -0.019165 8 1 0 4.038329 -1.390891 0.082709 9 1 0 4.181879 1.094937 0.096161 10 1 0 2.108364 2.456763 0.010072 11 16 0 -1.968112 -0.021810 0.036454 12 8 0 -2.771536 0.010427 -1.143958 13 8 0 -2.526738 -0.024775 1.349867 14 6 0 -0.596242 -1.373668 -0.129855 15 1 0 -0.746553 -1.896893 -1.085588 16 1 0 -0.717626 -2.104729 0.680821 17 6 0 -0.422644 1.591537 -0.104620 18 1 0 -0.594720 2.238055 0.745449 19 1 0 -0.636578 2.085422 -1.043252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3996866 0.6319053 0.5599754 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 335.4335945577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 -0.000668 -0.000159 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429538457458E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9987 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 0.000094119 -0.000218114 0.000064832 2 6 -0.000061747 -0.000286431 -0.000105542 3 6 0.000067877 -0.000156150 0.000008240 4 6 0.000040526 0.000039133 0.000015628 5 6 0.000103053 -0.000048620 0.000015998 6 6 0.000225164 0.000196786 0.000028244 7 1 0.000024830 -0.000012331 -0.000039080 8 1 -0.000021232 0.000022346 -0.000017689 9 1 -0.000021014 -0.000024843 0.000009464 10 1 0.000028273 0.000043288 0.000002433 11 16 -0.091338186 -0.028220565 -0.021518782 12 8 0.000184141 -0.000023699 -0.000091454 13 8 0.000114730 0.000040693 0.000218992 14 6 0.038449184 -0.035021027 0.008646246 15 1 -0.000238481 0.000113062 -0.000060520 16 1 -0.000089305 0.000313239 0.000198284 17 6 0.052536978 0.063382740 0.012763855 18 1 -0.000025699 -0.000055125 -0.000097220 19 1 -0.000073211 -0.000084382 -0.000041929 ------------------------------------------------------------------- Cartesian Forces: Max 0.091338186 RMS 0.018411841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081126200 RMS 0.010024135 Search for a local minimum. Step number 9 out of a maximum of 100 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 4 5 6 7 8 9 DE= -2.91D-05 DEPred=-3.33D-05 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.4000D+00 1.2771D-01 Trust test= 8.75D-01 RLast= 4.26D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00650 0.01073 0.01425 0.01670 0.02082 Eigenvalues --- 0.02100 0.02104 0.02117 0.02124 0.02136 Eigenvalues --- 0.03539 0.04181 0.05106 0.05956 0.07206 Eigenvalues --- 0.08837 0.09545 0.13173 0.15907 0.15992 Eigenvalues --- 0.16000 0.16001 0.16090 0.16562 0.19239 Eigenvalues --- 0.21440 0.22002 0.22700 0.23796 0.24653 Eigenvalues --- 0.27596 0.30886 0.31911 0.32633 0.32924 Eigenvalues --- 0.33537 0.34879 0.34883 0.34994 0.35003 Eigenvalues --- 0.36215 0.41657 0.43757 0.45529 0.46143 Eigenvalues --- 0.46604 0.49822 0.91835 0.975201000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.88789058D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88926 0.11074 Iteration 1 RMS(Cart)= 0.00381426 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67690 -0.00252 -0.00027 -0.00061 -0.00087 2.67603 R2 2.65652 -0.00056 -0.00016 -0.00044 -0.00061 2.65591 R3 2.77096 -0.00047 -0.00029 -0.00140 -0.00168 2.76927 R4 2.65371 -0.00050 -0.00007 -0.00017 -0.00024 2.65347 R5 2.80491 -0.00183 0.00012 -0.00011 0.00001 2.80492 R6 2.63736 0.00014 0.00003 -0.00018 -0.00015 2.63721 R7 2.05833 -0.00001 0.00003 -0.00009 -0.00006 2.05827 R8 2.64205 0.00054 0.00003 0.00002 0.00005 2.64210 R9 2.05689 0.00003 0.00000 0.00009 0.00008 2.05697 R10 2.63678 0.00024 0.00001 -0.00025 -0.00024 2.63654 R11 2.05751 0.00003 0.00000 0.00008 0.00008 2.05758 R12 2.05907 -0.00004 0.00004 -0.00019 -0.00015 2.05892 R13 2.69900 0.00019 0.00005 -0.00004 0.00001 2.69901 R14 2.69717 0.00024 0.00007 0.00017 0.00025 2.69742 R15 3.65319 -0.04415 0.00000 0.00000 0.00000 3.65319 R16 4.74975 -0.00863 0.00081 -0.00054 0.00028 4.75003 R17 4.23031 -0.08113 0.00000 0.00000 0.00000 4.23031 R18 2.07851 0.00006 0.00055 -0.00083 -0.00028 2.07823 R19 2.07559 0.00620 0.00057 -0.00005 0.00051 2.07610 R20 2.04424 -0.00005 -0.00001 -0.00007 -0.00008 2.04416 R21 2.04468 0.00005 0.00011 0.00001 0.00012 2.04480 A1 2.07779 0.00039 0.00009 0.00027 0.00036 2.07815 A2 2.12170 -0.00300 -0.00013 -0.00054 -0.00066 2.12103 A3 2.08367 0.00261 0.00003 0.00028 0.00032 2.08398 A4 2.08513 0.00119 0.00001 -0.00012 -0.00012 2.08501 A5 2.12906 -0.00498 -0.00001 -0.00011 -0.00012 2.12895 A6 2.06899 0.00378 0.00000 0.00023 0.00023 2.06922 A7 2.10747 -0.00092 -0.00001 0.00007 0.00006 2.10753 A8 2.08778 0.00044 0.00003 -0.00023 -0.00020 2.08757 A9 2.08793 0.00048 -0.00002 0.00017 0.00015 2.08808 A10 2.09261 -0.00011 -0.00004 -0.00011 -0.00014 2.09247 A11 2.09411 0.00005 -0.00004 0.00014 0.00010 2.09421 A12 2.09646 0.00006 0.00008 -0.00004 0.00004 2.09650 A13 2.09319 0.00006 -0.00005 -0.00006 -0.00011 2.09308 A14 2.09580 -0.00002 0.00009 -0.00005 0.00004 2.09584 A15 2.09420 -0.00004 -0.00004 0.00011 0.00007 2.09427 A16 2.11017 -0.00061 -0.00001 -0.00004 -0.00005 2.11012 A17 2.08085 0.00028 -0.00004 -0.00009 -0.00013 2.08072 A18 2.09216 0.00034 0.00004 0.00013 0.00018 2.09233 A19 2.14173 0.00017 0.00055 -0.00130 -0.00075 2.14098 A20 1.92184 -0.00096 -0.00079 0.00198 0.00119 1.92303 A21 2.10650 0.00141 -0.00044 0.00032 -0.00012 2.10638 A22 1.93420 0.00020 0.00021 -0.00074 -0.00053 1.93367 A23 1.52787 -0.00006 0.00015 -0.00042 -0.00027 1.52760 A24 1.85537 -0.01246 0.00014 0.00014 0.00029 1.85566 A25 1.96532 0.00258 -0.00086 -0.00043 -0.00130 1.96402 A26 1.96839 -0.00659 -0.00020 -0.00044 -0.00064 1.96776 A27 1.88644 0.00093 0.00014 0.00241 0.00255 1.88898 A28 1.88558 -0.00153 0.00054 -0.00118 -0.00064 1.88494 A29 2.03504 0.00003 -0.00033 0.00004 -0.00029 2.03474 A30 2.03584 -0.00012 -0.00046 -0.00054 -0.00100 2.03484 A31 1.95783 -0.00003 -0.00002 -0.00089 -0.00092 1.95691 D1 -0.00020 0.00000 0.00016 -0.00135 -0.00118 -0.00138 D2 3.13829 -0.00004 0.00116 -0.00288 -0.00172 3.13657 D3 -3.13265 0.00001 -0.00030 -0.00255 -0.00285 -3.13550 D4 0.00584 -0.00004 0.00070 -0.00408 -0.00339 0.00245 D5 0.00387 0.00000 -0.00032 0.00064 0.00032 0.00419 D6 -3.14012 0.00001 -0.00020 0.00022 0.00003 -3.14009 D7 3.13652 -0.00003 0.00013 0.00182 0.00195 3.13847 D8 -0.00747 -0.00002 0.00025 0.00140 0.00165 -0.00581 D9 2.06024 0.00008 -0.00086 0.00855 0.00769 2.06793 D10 -1.84326 -0.00009 -0.00188 0.00642 0.00454 -1.83871 D11 -1.07218 0.00009 -0.00132 0.00734 0.00602 -1.06617 D12 1.30750 -0.00007 -0.00234 0.00521 0.00287 1.31037 D13 -0.00323 -0.00001 0.00011 0.00092 0.00103 -0.00219 D14 3.13945 0.00000 0.00013 0.00122 0.00135 3.14079 D15 3.14136 0.00005 -0.00085 0.00240 0.00155 -3.14027 D16 0.00085 0.00006 -0.00083 0.00270 0.00186 0.00272 D17 -0.12049 0.00533 -0.00019 -0.00177 -0.00197 -0.12246 D18 1.94202 0.00006 -0.00042 0.00101 0.00059 1.94261 D19 -2.20159 -0.00503 -0.00051 -0.00123 -0.00173 -2.20333 D20 3.01803 0.00528 0.00079 -0.00329 -0.00250 3.01553 D21 -1.20265 0.00001 0.00057 -0.00051 0.00006 -1.20259 D22 0.93693 -0.00508 0.00047 -0.00275 -0.00227 0.93466 D23 0.00301 0.00001 -0.00024 0.00024 0.00000 0.00301 D24 -3.13948 0.00001 -0.00025 0.00057 0.00032 -3.13916 D25 -3.13966 0.00000 -0.00025 -0.00006 -0.00032 -3.13998 D26 0.00103 0.00000 -0.00026 0.00027 0.00001 0.00104 D27 0.00067 -0.00001 0.00009 -0.00096 -0.00087 -0.00020 D28 -3.14143 -0.00001 0.00009 -0.00026 -0.00017 3.14158 D29 -3.14002 -0.00001 0.00009 -0.00129 -0.00120 -3.14122 D30 0.00106 -0.00001 0.00009 -0.00059 -0.00050 0.00056 D31 -0.00413 0.00000 0.00020 0.00052 0.00071 -0.00342 D32 3.13987 -0.00001 0.00007 0.00094 0.00101 3.14088 D33 3.13797 0.00000 0.00019 -0.00018 0.00001 3.13798 D34 -0.00121 0.00000 0.00007 0.00024 0.00031 -0.00090 D35 2.05408 -0.00132 -0.00072 0.00452 0.00380 2.05788 D36 -0.05983 0.00208 0.00015 0.00366 0.00380 -0.05603 D37 -1.80266 -0.00184 -0.00050 0.00386 0.00336 -1.79930 D38 2.36661 0.00157 0.00037 0.00300 0.00337 2.36998 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.014010 0.001800 NO RMS Displacement 0.003816 0.001200 NO Predicted change in Energy=-3.554844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684961 -0.720641 0.114427 2 6 0 -0.681609 0.695395 0.126871 3 6 0 -1.899104 1.389690 0.041381 4 6 0 -3.108334 0.700165 -0.058042 5 6 0 -3.114271 -0.697915 -0.069549 6 6 0 -1.911658 -1.399776 0.018119 7 1 0 -1.899366 2.478834 0.051497 8 1 0 -4.044739 1.250960 -0.125918 9 1 0 -4.055910 -1.239081 -0.146990 10 1 0 -1.917142 -2.489265 0.009759 11 16 0 1.986190 0.197156 0.560113 12 8 0 2.933839 0.224148 -0.508134 13 8 0 2.373268 0.210028 1.933979 14 6 0 0.575394 1.477632 0.232638 15 1 0 0.812475 2.021449 -0.693381 16 1 0 0.555864 2.203501 1.057082 17 6 0 0.558258 -1.490703 0.208831 18 1 0 0.658673 -2.144847 1.064480 19 1 0 0.910674 -1.955129 -0.702746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416094 0.000000 3 C 2.435770 1.404154 0.000000 4 C 2.814458 2.433765 1.395553 0.000000 5 C 2.436373 2.810291 2.418064 1.398140 0.000000 6 C 1.405449 2.431992 2.789592 2.418179 1.395196 7 H 3.422774 2.160849 1.089191 2.153432 3.403290 8 H 3.902958 3.418069 2.156614 1.088502 2.160338 9 H 3.420587 3.899116 3.405545 2.160205 1.088826 10 H 2.158068 3.417940 3.879126 3.405290 2.156002 11 S 2.859377 2.748289 4.097161 5.156483 5.216544 12 O 3.791559 3.700915 5.001779 6.077584 6.133693 13 O 3.678271 3.582387 4.819408 5.852892 5.911985 14 C 2.536705 1.484297 2.483435 3.776083 4.293943 15 H 3.227061 2.159519 2.879523 4.185952 4.816995 16 H 3.313435 2.161254 2.778634 4.114592 4.812214 17 C 1.465435 2.514560 3.789899 4.279605 3.767423 18 H 2.176308 3.277566 4.481284 4.852267 4.196992 19 H 2.176646 3.201392 4.431297 4.859903 4.264002 6 7 8 9 10 6 C 0.000000 7 H 3.878773 0.000000 8 H 3.405464 2.478261 0.000000 9 H 2.156594 4.302671 2.490156 0.000000 10 H 1.089535 4.968306 4.305155 2.482309 0.000000 11 S 4.247019 4.534566 6.160621 6.250580 4.770299 12 O 5.137403 5.362524 7.064063 7.150388 5.582368 13 O 4.962115 5.191013 6.820376 6.911200 5.421847 14 C 3.809321 2.675753 4.639565 5.382715 4.690275 15 H 4.430792 2.849232 4.950575 5.884792 5.319000 16 H 4.489066 2.667427 4.844829 5.879594 5.406912 17 C 2.478936 4.671391 5.368087 4.634702 2.676632 18 H 2.873431 5.380347 5.922047 4.951299 2.804618 19 H 2.965404 5.303324 5.930250 5.048618 2.964711 11 12 13 14 15 11 S 0.000000 12 O 1.428257 0.000000 13 O 1.427411 2.505664 0.000000 14 C 1.933186 2.771684 2.780959 0.000000 15 H 2.505374 2.786538 3.552512 1.099752 0.000000 16 H 2.513609 3.467348 2.836518 1.098624 1.778514 17 C 2.238584 3.016312 3.027026 2.968481 3.635083 18 H 2.738917 3.641652 3.039951 3.717695 4.524572 19 H 2.717329 2.979986 3.712062 3.573683 3.977802 16 17 18 19 16 H 0.000000 17 C 3.790340 0.000000 18 H 4.349570 1.081722 0.000000 19 H 4.529580 1.082063 1.795156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781722 0.755566 -0.062210 2 6 0 0.703096 -0.658314 -0.071435 3 6 0 1.883981 -1.416055 -0.016776 4 6 0 3.130487 -0.791450 0.043721 5 6 0 3.210623 0.604354 0.053925 6 6 0 2.044610 1.368835 0.003371 7 1 0 1.826253 -2.503697 -0.022982 8 1 0 4.038121 -1.391000 0.083402 9 1 0 4.181511 1.094961 0.101077 10 1 0 2.107833 2.456500 0.012032 11 16 0 -1.968202 -0.021613 0.037521 12 8 0 -2.776525 0.011141 -1.139533 13 8 0 -2.522411 -0.025278 1.352946 14 6 0 -0.596364 -1.372991 -0.132902 15 1 0 -0.745069 -1.895540 -1.089084 16 1 0 -0.716818 -2.105760 0.676737 17 6 0 -0.421810 1.590265 -0.110059 18 1 0 -0.593094 2.241640 0.736402 19 1 0 -0.634071 2.080530 -1.051040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4006457 0.6318662 0.5600152 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 335.4479659604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000210 0.000025 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429579538438E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9987 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 -0.000000254 -0.000041390 -0.000052101 2 6 -0.000017942 0.000000136 -0.000017681 3 6 -0.000018537 0.000011681 0.000012279 4 6 -0.000034937 0.000036248 -0.000005054 5 6 -0.000037615 -0.000020362 -0.000030282 6 6 -0.000037571 -0.000008237 0.000026130 7 1 -0.000005328 0.000016828 -0.000016505 8 1 -0.000000092 0.000008511 0.000000820 9 1 -0.000008308 -0.000010404 0.000021517 10 1 -0.000003805 -0.000018221 0.000008452 11 16 -0.091311558 -0.028081309 -0.021848582 12 8 0.000103718 -0.000013804 -0.000116391 13 8 0.000039504 -0.000015528 0.000105174 14 6 0.038292047 -0.034814037 0.008849427 15 1 -0.000024566 0.000070715 -0.000099549 16 1 -0.000044162 0.000235395 0.000137169 17 6 0.052968435 0.062750988 0.013100479 18 1 0.000077563 -0.000057392 -0.000019194 19 1 0.000063408 -0.000049818 -0.000056110 ------------------------------------------------------------------- Cartesian Forces: Max 0.091311558 RMS 0.018389289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081168034 RMS 0.010036353 Search for a local minimum. Step number 10 out of a maximum of 100 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 4 5 6 7 8 9 10 DE= -4.11D-06 DEPred=-3.55D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 2.4000D+00 4.8086D-02 Trust test= 1.16D+00 RLast= 1.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00493 0.01077 0.01424 0.01675 0.02085 Eigenvalues --- 0.02099 0.02102 0.02110 0.02120 0.02141 Eigenvalues --- 0.03484 0.03987 0.05184 0.05965 0.07247 Eigenvalues --- 0.08924 0.09537 0.13274 0.15838 0.15988 Eigenvalues --- 0.16000 0.16001 0.16097 0.16471 0.19236 Eigenvalues --- 0.21492 0.22002 0.22696 0.23613 0.24668 Eigenvalues --- 0.27507 0.30716 0.32239 0.32547 0.32796 Eigenvalues --- 0.33858 0.34875 0.34880 0.34995 0.35038 Eigenvalues --- 0.36713 0.41649 0.43586 0.45557 0.46130 Eigenvalues --- 0.46522 0.57218 0.91926 0.968071000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.87138507D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24065 -0.21916 -0.02149 Iteration 1 RMS(Cart)= 0.00354037 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67603 -0.00195 -0.00016 0.00019 0.00004 2.67607 R2 2.65591 -0.00011 -0.00011 0.00022 0.00011 2.65602 R3 2.76927 0.00039 -0.00035 0.00025 -0.00010 2.76917 R4 2.65347 -0.00029 -0.00004 0.00017 0.00013 2.65360 R5 2.80492 -0.00176 -0.00002 0.00045 0.00043 2.80534 R6 2.63721 0.00023 -0.00004 0.00010 0.00006 2.63727 R7 2.05827 0.00002 -0.00002 0.00006 0.00004 2.05831 R8 2.64210 0.00060 0.00001 0.00014 0.00014 2.64224 R9 2.05697 0.00000 0.00002 0.00002 0.00004 2.05701 R10 2.63654 0.00040 -0.00006 0.00015 0.00009 2.63663 R11 2.05758 0.00001 0.00002 0.00004 0.00006 2.05764 R12 2.05892 0.00002 -0.00004 0.00006 0.00002 2.05894 R13 2.69901 0.00016 -0.00001 0.00014 0.00013 2.69915 R14 2.69742 0.00011 0.00005 0.00016 0.00021 2.69762 R15 3.65319 -0.04430 0.00000 0.00000 0.00000 3.65319 R16 4.75003 -0.00864 -0.00009 0.00090 0.00082 4.75085 R17 4.23031 -0.08117 0.00000 0.00000 0.00000 4.23031 R18 2.07823 0.00011 -0.00017 0.00037 0.00020 2.07843 R19 2.07610 0.00612 0.00001 0.00080 0.00080 2.07690 R20 2.04416 0.00003 -0.00002 0.00009 0.00008 2.04424 R21 2.04480 0.00009 0.00001 0.00031 0.00032 2.04513 A1 2.07815 0.00022 0.00007 -0.00005 0.00002 2.07816 A2 2.12103 -0.00285 -0.00014 -0.00032 -0.00045 2.12058 A3 2.08398 0.00263 0.00007 0.00037 0.00044 2.08442 A4 2.08501 0.00121 -0.00003 -0.00003 -0.00006 2.08495 A5 2.12895 -0.00499 -0.00003 -0.00006 -0.00008 2.12886 A6 2.06922 0.00378 0.00005 0.00009 0.00014 2.06937 A7 2.10753 -0.00092 0.00002 0.00007 0.00008 2.10762 A8 2.08757 0.00047 -0.00005 0.00001 -0.00005 2.08752 A9 2.08808 0.00045 0.00004 -0.00007 -0.00003 2.08805 A10 2.09247 -0.00003 -0.00003 -0.00002 -0.00004 2.09243 A11 2.09421 0.00001 0.00003 -0.00002 0.00001 2.09422 A12 2.09650 0.00002 -0.00001 0.00004 0.00004 2.09654 A13 2.09308 0.00013 -0.00002 -0.00001 -0.00003 2.09305 A14 2.09584 -0.00006 -0.00001 0.00002 0.00002 2.09586 A15 2.09427 -0.00007 0.00002 -0.00002 0.00001 2.09427 A16 2.11012 -0.00061 -0.00001 0.00004 0.00003 2.11015 A17 2.08072 0.00031 -0.00002 0.00000 -0.00003 2.08070 A18 2.09233 0.00030 0.00003 -0.00004 0.00000 2.09233 A19 2.14098 0.00026 -0.00029 0.00003 -0.00026 2.14072 A20 1.92303 -0.00102 0.00044 0.00033 0.00077 1.92379 A21 2.10638 0.00136 0.00006 -0.00055 -0.00050 2.10588 A22 1.93367 0.00022 -0.00017 0.00003 -0.00014 1.93354 A23 1.52760 0.00000 -0.00009 0.00031 0.00022 1.52781 A24 1.85566 -0.01264 0.00004 -0.00019 -0.00014 1.85552 A25 1.96402 0.00278 -0.00015 -0.00038 -0.00053 1.96349 A26 1.96776 -0.00656 -0.00011 -0.00012 -0.00023 1.96753 A27 1.88898 0.00076 0.00059 0.00077 0.00135 1.89034 A28 1.88494 -0.00157 -0.00026 -0.00026 -0.00052 1.88442 A29 2.03474 0.00013 -0.00001 0.00085 0.00084 2.03559 A30 2.03484 0.00002 -0.00015 0.00010 -0.00005 2.03479 A31 1.95691 -0.00009 -0.00022 -0.00047 -0.00069 1.95623 D1 -0.00138 0.00003 -0.00032 -0.00115 -0.00146 -0.00284 D2 3.13657 -0.00002 -0.00064 -0.00113 -0.00177 3.13481 D3 -3.13550 0.00009 -0.00063 -0.00108 -0.00171 -3.13720 D4 0.00245 0.00004 -0.00095 -0.00106 -0.00201 0.00045 D5 0.00419 0.00000 0.00014 0.00068 0.00082 0.00501 D6 -3.14009 0.00002 0.00004 0.00075 0.00080 -3.13930 D7 3.13847 -0.00008 0.00044 0.00061 0.00105 3.13952 D8 -0.00581 -0.00006 0.00035 0.00068 0.00103 -0.00478 D9 2.06793 -0.00004 0.00202 0.00359 0.00561 2.07354 D10 -1.83871 0.00000 0.00146 0.00399 0.00545 -1.83327 D11 -1.06617 0.00003 0.00170 0.00366 0.00537 -1.06080 D12 1.31037 0.00006 0.00114 0.00406 0.00521 1.31558 D13 -0.00219 -0.00004 0.00023 0.00082 0.00104 -0.00115 D14 3.14079 -0.00002 0.00030 0.00073 0.00103 -3.14136 D15 -3.14027 0.00002 0.00054 0.00080 0.00134 -3.13894 D16 0.00272 0.00004 0.00061 0.00071 0.00132 0.00404 D17 -0.12246 0.00545 -0.00044 -0.00200 -0.00244 -0.12489 D18 1.94261 -0.00003 0.00022 -0.00139 -0.00117 1.94144 D19 -2.20333 -0.00497 -0.00032 -0.00212 -0.00243 -2.20576 D20 3.01553 0.00540 -0.00076 -0.00198 -0.00274 3.01279 D21 -1.20259 -0.00009 -0.00010 -0.00137 -0.00147 -1.20406 D22 0.93466 -0.00502 -0.00064 -0.00210 -0.00273 0.93193 D23 0.00301 0.00002 0.00005 0.00001 0.00005 0.00306 D24 -3.13916 0.00001 0.00013 -0.00035 -0.00022 -3.13938 D25 -3.13998 0.00000 -0.00003 0.00009 0.00007 -3.13991 D26 0.00104 -0.00001 0.00005 -0.00026 -0.00021 0.00083 D27 -0.00020 0.00001 -0.00023 -0.00049 -0.00072 -0.00092 D28 3.14158 -0.00002 -0.00006 -0.00085 -0.00091 3.14067 D29 -3.14122 0.00002 -0.00031 -0.00013 -0.00044 3.14153 D30 0.00056 -0.00001 -0.00014 -0.00049 -0.00063 -0.00007 D31 -0.00342 -0.00002 0.00013 0.00014 0.00027 -0.00315 D32 3.14088 -0.00004 0.00023 0.00007 0.00030 3.14118 D33 3.13798 0.00001 -0.00003 0.00050 0.00047 3.13845 D34 -0.00090 -0.00001 0.00006 0.00043 0.00049 -0.00041 D35 2.05788 -0.00136 0.00105 0.00233 0.00339 2.06127 D36 -0.05603 0.00204 0.00089 0.00247 0.00336 -0.05268 D37 -1.79930 -0.00178 0.00091 0.00274 0.00364 -1.79565 D38 2.36998 0.00161 0.00074 0.00288 0.00361 2.37359 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.012781 0.001800 NO RMS Displacement 0.003542 0.001200 NO Predicted change in Energy=-1.033950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684951 -0.720761 0.113476 2 6 0 -0.681444 0.695297 0.125515 3 6 0 -1.898998 1.389659 0.040287 4 6 0 -3.108476 0.700234 -0.057230 5 6 0 -3.114634 -0.697934 -0.067003 6 6 0 -1.911926 -1.399856 0.019624 7 1 0 -1.899078 2.478834 0.049118 8 1 0 -4.044873 1.251129 -0.124708 9 1 0 -4.056504 -1.239089 -0.142098 10 1 0 -1.917536 -2.489363 0.012341 11 16 0 1.985663 0.197024 0.563140 12 8 0 2.937629 0.223465 -0.501370 13 8 0 2.367648 0.209625 1.938546 14 6 0 0.575910 1.477441 0.230974 15 1 0 0.813177 2.019854 -0.695944 16 1 0 0.555417 2.205452 1.054073 17 6 0 0.558693 -1.490320 0.205527 18 1 0 0.659671 -2.148468 1.058085 19 1 0 0.912156 -1.950621 -0.707937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416113 0.000000 3 C 2.435803 1.404222 0.000000 4 C 2.814576 2.433907 1.395584 0.000000 5 C 2.436484 2.810439 2.418124 1.398215 0.000000 6 C 1.405506 2.432070 2.789621 2.418267 1.395244 7 H 3.422814 2.160896 1.089211 2.153456 3.403368 8 H 3.903096 3.418218 2.156663 1.088522 2.160445 9 H 3.420724 3.899294 3.405644 2.160309 1.088856 10 H 2.158112 3.418010 3.879167 3.405393 2.156051 11 S 2.859494 2.748318 4.097114 5.156387 5.216422 12 O 3.793769 3.703147 5.004634 6.081114 6.137388 13 O 3.676256 3.580492 4.816652 5.849081 5.907733 14 C 2.536862 1.484524 2.483794 3.776481 4.294317 15 H 3.226534 2.159430 2.880117 4.186731 4.817638 16 H 3.314507 2.161623 2.778027 4.113975 4.812041 17 C 1.465382 2.514212 3.789700 4.279684 3.767689 18 H 2.176842 3.279524 4.483419 4.853654 4.197053 19 H 2.176701 3.199232 4.429435 4.859623 4.265567 6 7 8 9 10 6 C 0.000000 7 H 3.878823 0.000000 8 H 3.405586 2.478289 0.000000 9 H 2.156668 4.302790 2.490306 0.000000 10 H 1.089546 4.968367 4.305302 2.482382 0.000000 11 S 4.246956 4.534543 6.160490 6.250405 4.770222 12 O 5.140505 5.365022 7.067765 7.154442 5.585335 13 O 4.958573 5.188853 6.816317 6.906344 5.418266 14 C 3.809572 2.676083 4.639975 5.383120 4.690481 15 H 4.430874 2.849931 4.951556 5.885682 5.318976 16 H 4.489556 2.666311 4.843855 5.879244 5.407587 17 C 2.479254 4.671111 5.368186 4.635084 2.677148 18 H 2.872618 5.383041 5.923597 4.950729 2.802104 19 H 2.967849 5.300589 5.929882 5.051142 2.969209 11 12 13 14 15 11 S 0.000000 12 O 1.428327 0.000000 13 O 1.427521 2.505646 0.000000 14 C 1.933186 2.772454 2.780914 0.000000 15 H 2.506537 2.788937 3.554412 1.099857 0.000000 16 H 2.514041 3.467363 2.837217 1.099050 1.778608 17 C 2.238584 3.015974 3.027456 2.967920 3.633007 18 H 2.739445 3.639651 3.041875 3.719993 4.524941 19 H 2.716695 2.978567 3.713354 3.570186 3.971728 16 17 18 19 16 H 0.000000 17 C 3.791935 0.000000 18 H 4.355170 1.081763 0.000000 19 H 4.528232 1.082234 1.794916 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781737 0.755655 -0.064206 2 6 0 0.703120 -0.658242 -0.073707 3 6 0 1.884068 -1.415956 -0.018271 4 6 0 3.130506 -0.791374 0.044510 5 6 0 3.210539 0.604499 0.056320 6 6 0 2.044522 1.368956 0.004217 7 1 0 1.826404 -2.503614 -0.025660 8 1 0 4.038113 -1.390952 0.084978 9 1 0 4.181309 1.095144 0.106111 10 1 0 2.107649 2.456629 0.013851 11 16 0 -1.968122 -0.021776 0.038663 12 8 0 -2.780745 0.011519 -1.135498 13 8 0 -2.517926 -0.025337 1.356054 14 6 0 -0.596567 -1.372914 -0.135892 15 1 0 -0.744893 -1.894174 -1.092956 16 1 0 -0.716239 -2.107773 0.672546 17 6 0 -0.421999 1.589794 -0.114977 18 1 0 -0.593599 2.245313 0.728265 19 1 0 -0.634983 2.075880 -1.058157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4004746 0.6318387 0.5600245 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 335.4396976314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000208 -0.000018 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429592950554E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9987 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 -0.000000855 -0.000018645 -0.000045642 2 6 0.000020651 0.000065584 -0.000006994 3 6 0.000013297 -0.000011881 0.000028745 4 6 0.000012573 -0.000010278 0.000008732 5 6 0.000014012 0.000011482 -0.000010728 6 6 -0.000030743 0.000029331 0.000025387 7 1 -0.000006811 0.000003373 -0.000003692 8 1 0.000014540 -0.000003019 -0.000003382 9 1 0.000012500 0.000001934 0.000006084 10 1 -0.000002209 -0.000007249 0.000001489 11 16 -0.091202614 -0.028040605 -0.022150006 12 8 0.000030165 0.000025716 -0.000084837 13 8 0.000006212 -0.000010199 0.000002912 14 6 0.038070039 -0.034685233 0.009018099 15 1 0.000053109 -0.000016202 -0.000037185 16 1 -0.000031315 0.000078152 -0.000005726 17 6 0.052973376 0.062605340 0.013299109 18 1 0.000033583 -0.000001052 -0.000025413 19 1 0.000020488 -0.000016549 -0.000016952 ------------------------------------------------------------------- Cartesian Forces: Max 0.091202614 RMS 0.018368090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081154812 RMS 0.010037887 Search for a local minimum. Step number 11 out of a maximum of 100 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 4 5 6 7 8 9 10 11 DE= -1.34D-06 DEPred=-1.03D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.4000D+00 4.5234D-02 Trust test= 1.30D+00 RLast= 1.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00298 0.01128 0.01512 0.01679 0.02083 Eigenvalues --- 0.02096 0.02101 0.02111 0.02122 0.02143 Eigenvalues --- 0.03288 0.03768 0.05306 0.05909 0.07277 Eigenvalues --- 0.09163 0.09950 0.13733 0.15604 0.15985 Eigenvalues --- 0.16000 0.16001 0.16041 0.16620 0.19597 Eigenvalues --- 0.22002 0.22044 0.22584 0.23271 0.24626 Eigenvalues --- 0.27456 0.30849 0.32225 0.32574 0.32724 Eigenvalues --- 0.34819 0.34880 0.34993 0.35024 0.35702 Eigenvalues --- 0.36627 0.41671 0.44242 0.45622 0.46181 Eigenvalues --- 0.48557 0.55687 0.91381 0.967331000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.86948722D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44372 -0.35100 -0.07257 -0.02015 Iteration 1 RMS(Cart)= 0.00399182 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67607 -0.00196 -0.00002 0.00014 0.00012 2.67619 R2 2.65602 -0.00019 0.00002 -0.00007 -0.00005 2.65597 R3 2.76917 0.00037 -0.00015 -0.00004 -0.00019 2.76898 R4 2.65360 -0.00038 0.00005 -0.00012 -0.00007 2.65352 R5 2.80534 -0.00194 0.00017 -0.00028 -0.00011 2.80523 R6 2.63727 0.00017 0.00001 -0.00010 -0.00009 2.63718 R7 2.05831 0.00000 0.00001 0.00001 0.00001 2.05832 R8 2.64224 0.00052 0.00006 -0.00009 -0.00002 2.64222 R9 2.05701 -0.00001 0.00003 -0.00005 -0.00002 2.05699 R10 2.63663 0.00032 0.00002 -0.00009 -0.00008 2.63655 R11 2.05764 -0.00001 0.00003 -0.00004 -0.00001 2.05763 R12 2.05894 0.00001 -0.00001 0.00001 0.00000 2.05895 R13 2.69915 0.00008 0.00005 0.00018 0.00023 2.69938 R14 2.69762 0.00000 0.00010 0.00001 0.00011 2.69773 R15 3.65319 -0.04435 0.00000 0.00000 0.00000 3.65319 R16 4.75085 -0.00869 0.00024 0.00122 0.00147 4.75232 R17 4.23031 -0.08115 0.00000 0.00000 0.00000 4.23031 R18 2.07843 0.00003 -0.00004 0.00009 0.00006 2.07848 R19 2.07690 0.00595 0.00030 0.00014 0.00043 2.07733 R20 2.04424 -0.00002 0.00003 -0.00007 -0.00004 2.04419 R21 2.04513 0.00003 0.00013 0.00006 0.00020 2.04532 A1 2.07816 0.00020 0.00002 -0.00012 -0.00010 2.07807 A2 2.12058 -0.00275 -0.00024 0.00012 -0.00012 2.12046 A3 2.08442 0.00255 0.00022 0.00000 0.00022 2.08464 A4 2.08495 0.00123 -0.00004 0.00006 0.00002 2.08497 A5 2.12886 -0.00497 -0.00005 0.00006 0.00001 2.12888 A6 2.06937 0.00374 0.00008 -0.00013 -0.00004 2.06932 A7 2.10762 -0.00094 0.00004 -0.00002 0.00002 2.10764 A8 2.08752 0.00048 -0.00005 0.00006 0.00001 2.08754 A9 2.08805 0.00046 0.00000 -0.00004 -0.00003 2.08801 A10 2.09243 -0.00002 -0.00003 0.00001 -0.00002 2.09241 A11 2.09422 0.00000 0.00002 -0.00004 -0.00002 2.09420 A12 2.09654 0.00001 0.00001 0.00003 0.00004 2.09658 A13 2.09305 0.00014 -0.00001 0.00003 0.00002 2.09307 A14 2.09586 -0.00007 -0.00001 0.00002 0.00002 2.09588 A15 2.09427 -0.00008 0.00002 -0.00006 -0.00004 2.09424 A16 2.11015 -0.00062 0.00001 0.00004 0.00005 2.11020 A17 2.08070 0.00031 -0.00002 -0.00002 -0.00003 2.08067 A18 2.09233 0.00031 0.00001 -0.00002 -0.00002 2.09231 A19 2.14072 0.00030 -0.00028 -0.00021 -0.00050 2.14023 A20 1.92379 -0.00109 0.00059 -0.00004 0.00055 1.92435 A21 2.10588 0.00130 -0.00015 -0.00095 -0.00111 2.10477 A22 1.93354 0.00021 -0.00015 0.00004 -0.00011 1.93342 A23 1.52781 0.00002 0.00004 0.00047 0.00051 1.52833 A24 1.85552 -0.01266 -0.00006 -0.00044 -0.00050 1.85502 A25 1.96349 0.00286 -0.00020 0.00022 0.00002 1.96351 A26 1.96753 -0.00660 -0.00012 -0.00010 -0.00022 1.96731 A27 1.89034 0.00066 0.00081 -0.00032 0.00049 1.89083 A28 1.88442 -0.00157 -0.00039 -0.00011 -0.00050 1.88392 A29 2.03559 0.00006 0.00041 0.00031 0.00071 2.03630 A30 2.03479 0.00000 -0.00003 0.00013 0.00010 2.03489 A31 1.95623 -0.00003 -0.00038 -0.00034 -0.00072 1.95550 D1 -0.00284 0.00004 -0.00079 -0.00021 -0.00100 -0.00384 D2 3.13481 -0.00001 -0.00115 -0.00074 -0.00189 3.13291 D3 -3.13720 0.00011 -0.00097 0.00010 -0.00087 -3.13807 D4 0.00045 0.00005 -0.00133 -0.00043 -0.00176 -0.00131 D5 0.00501 0.00000 0.00045 0.00031 0.00076 0.00578 D6 -3.13930 0.00001 0.00039 0.00025 0.00064 -3.13865 D7 3.13952 -0.00009 0.00062 0.00001 0.00063 3.14016 D8 -0.00478 -0.00007 0.00056 -0.00005 0.00051 -0.00427 D9 2.07354 -0.00005 0.00336 0.00196 0.00532 2.07886 D10 -1.83327 -0.00003 0.00318 0.00194 0.00512 -1.82815 D11 -1.06080 0.00003 0.00318 0.00228 0.00546 -1.05534 D12 1.31558 0.00005 0.00300 0.00225 0.00525 1.32084 D13 -0.00115 -0.00005 0.00054 -0.00002 0.00051 -0.00064 D14 -3.14136 -0.00003 0.00056 0.00012 0.00068 -3.14068 D15 -3.13894 0.00002 0.00089 0.00049 0.00138 -3.13756 D16 0.00404 0.00004 0.00091 0.00063 0.00154 0.00558 D17 -0.12489 0.00549 -0.00123 -0.00202 -0.00325 -0.12815 D18 1.94144 -0.00008 -0.00039 -0.00257 -0.00296 1.93848 D19 -2.20576 -0.00497 -0.00115 -0.00262 -0.00376 -2.20952 D20 3.01279 0.00544 -0.00159 -0.00254 -0.00414 3.00865 D21 -1.20406 -0.00013 -0.00075 -0.00309 -0.00384 -1.20790 D22 0.93193 -0.00503 -0.00151 -0.00314 -0.00465 0.92728 D23 0.00306 0.00002 0.00007 0.00016 0.00023 0.00329 D24 -3.13938 0.00002 -0.00002 0.00021 0.00018 -3.13920 D25 -3.13991 0.00000 0.00005 0.00002 0.00007 -3.13985 D26 0.00083 0.00000 -0.00005 0.00007 0.00002 0.00085 D27 -0.00092 0.00002 -0.00041 -0.00006 -0.00048 -0.00140 D28 3.14067 -0.00001 -0.00044 -0.00026 -0.00069 3.13998 D29 3.14153 0.00002 -0.00032 -0.00011 -0.00043 3.14110 D30 -0.00007 -0.00001 -0.00034 -0.00030 -0.00065 -0.00072 D31 -0.00315 -0.00002 0.00015 -0.00018 -0.00003 -0.00318 D32 3.14118 -0.00004 0.00021 -0.00011 0.00010 3.14127 D33 3.13845 0.00000 0.00017 0.00002 0.00019 3.13864 D34 -0.00041 -0.00002 0.00023 0.00008 0.00031 -0.00010 D35 2.06127 -0.00135 0.00199 0.00211 0.00410 2.06537 D36 -0.05268 0.00204 0.00182 0.00227 0.00409 -0.04859 D37 -1.79565 -0.00179 0.00202 0.00179 0.00382 -1.79184 D38 2.37359 0.00160 0.00185 0.00195 0.00380 2.37739 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.015040 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-7.252990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684706 -0.720867 0.111976 2 6 0 -0.681153 0.695259 0.123708 3 6 0 -1.898735 1.389641 0.039694 4 6 0 -3.108371 0.700294 -0.055708 5 6 0 -3.114674 -0.697868 -0.064274 6 6 0 -1.911931 -1.399832 0.020864 7 1 0 -1.898721 2.478829 0.047655 8 1 0 -4.044775 1.251250 -0.122434 9 1 0 -4.056726 -1.239015 -0.137068 10 1 0 -1.917686 -2.489345 0.014429 11 16 0 1.984480 0.196889 0.566762 12 8 0 2.941467 0.222839 -0.493411 13 8 0 2.360776 0.209743 1.943795 14 6 0 0.576187 1.477374 0.228712 15 1 0 0.814843 2.017233 -0.699375 16 1 0 0.554231 2.208269 1.049518 17 6 0 0.559116 -1.490222 0.201726 18 1 0 0.660386 -2.152185 1.051261 19 1 0 0.913534 -1.946687 -0.713414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416179 0.000000 3 C 2.435844 1.404183 0.000000 4 C 2.814600 2.433846 1.395536 0.000000 5 C 2.436460 2.810368 2.418060 1.398203 0.000000 6 C 1.405481 2.432036 2.789568 2.418235 1.395203 7 H 3.422868 2.160875 1.089217 2.153399 3.403304 8 H 3.903108 3.418137 2.156600 1.088511 2.160447 9 H 3.420675 3.899220 3.405584 2.160305 1.088853 10 H 2.158070 3.417990 3.879114 3.405355 2.156006 11 S 2.858962 2.747775 4.096317 5.155387 5.215378 12 O 3.795551 3.705049 5.007313 6.084414 6.140741 13 O 3.673765 3.577956 4.812607 5.843819 5.902258 14 C 2.536876 1.484464 2.483679 3.776336 4.294179 15 H 3.225544 2.159417 2.881596 4.188107 4.818322 16 H 3.315689 2.161596 2.776137 4.112198 4.811136 17 C 1.465284 2.514097 3.789578 4.279614 3.767667 18 H 2.177200 3.281466 4.485186 4.854436 4.196491 19 H 2.176757 3.197448 4.427991 4.859507 4.267012 6 7 8 9 10 6 C 0.000000 7 H 3.878776 0.000000 8 H 3.405553 2.478191 0.000000 9 H 2.156605 4.302729 2.490337 0.000000 10 H 1.089547 4.968321 4.305262 2.482290 0.000000 11 S 4.246121 4.533869 6.159430 6.249269 4.769468 12 O 5.143250 5.367463 7.071267 7.158121 5.587952 13 O 4.954233 5.185307 6.810662 6.900233 5.414126 14 C 3.809494 2.675979 4.639798 5.382977 4.690434 15 H 4.430618 2.852113 4.953329 5.886554 5.318409 16 H 4.489820 2.663438 4.841509 5.878153 5.408268 17 C 2.479306 4.670982 5.368106 4.635071 2.677289 18 H 2.871336 5.385401 5.924480 4.949459 2.799134 19 H 2.970096 5.298414 5.929661 5.053360 2.973220 11 12 13 14 15 11 S 0.000000 12 O 1.428448 0.000000 13 O 1.427579 2.505463 0.000000 14 C 1.933185 2.773061 2.780855 0.000000 15 H 2.506952 2.790126 3.555738 1.099886 0.000000 16 H 2.514819 3.467197 2.838563 1.099278 1.778493 17 C 2.238584 3.015525 3.028310 2.967768 3.630375 18 H 2.739729 3.637318 3.044116 3.722549 4.524669 19 H 2.716743 2.977878 3.715569 3.567295 3.965173 16 17 18 19 16 H 0.000000 17 C 3.794419 0.000000 18 H 4.361746 1.081739 0.000000 19 H 4.527768 1.082337 1.794545 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781500 0.755804 -0.066705 2 6 0 0.702942 -0.658159 -0.076803 3 6 0 1.883777 -1.415859 -0.019794 4 6 0 3.130050 -0.791335 0.045742 5 6 0 3.210005 0.604516 0.059051 6 6 0 2.044127 1.368985 0.005109 7 1 0 1.826182 -2.503519 -0.028278 8 1 0 4.037576 -1.390944 0.087233 9 1 0 4.180624 1.095161 0.111646 10 1 0 2.107237 2.456650 0.015823 11 16 0 -1.967587 -0.021866 0.040121 12 8 0 -2.785204 0.012323 -1.130690 13 8 0 -2.512527 -0.026257 1.359592 14 6 0 -0.596613 -1.372847 -0.140115 15 1 0 -0.745607 -1.891310 -1.098628 16 1 0 -0.715008 -2.110796 0.666004 17 6 0 -0.422154 1.589721 -0.120145 18 1 0 -0.593857 2.248931 0.720165 19 1 0 -0.635699 2.072199 -1.065167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4001014 0.6319922 0.5601687 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 335.4460932905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 -0.000240 -0.000015 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429601747078E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9987 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 -0.000018938 0.000038481 -0.000039357 2 6 0.000004886 0.000016425 0.000025265 3 6 0.000013139 0.000025693 0.000015873 4 6 -0.000024396 -0.000017687 -0.000001978 5 6 -0.000023491 0.000010750 0.000005843 6 6 -0.000008848 -0.000013940 0.000012299 7 1 -0.000006890 0.000005112 0.000008284 8 1 0.000004381 -0.000003091 0.000000445 9 1 0.000006524 0.000002512 -0.000007058 10 1 -0.000002623 -0.000011863 -0.000003224 11 16 -0.090922469 -0.027980658 -0.022585920 12 8 -0.000071605 0.000055171 -0.000041356 13 8 -0.000042956 -0.000035651 -0.000040914 14 6 0.038016362 -0.034598990 0.009176944 15 1 0.000089345 -0.000055572 -0.000026618 16 1 0.000015175 -0.000021161 -0.000066237 17 6 0.052964252 0.062532080 0.013574450 18 1 -0.000006494 0.000016005 -0.000003980 19 1 0.000014647 0.000036386 -0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.090922469 RMS 0.018346694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081136985 RMS 0.010034265 Search for a local minimum. Step number 12 out of a maximum of 100 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 4 5 6 7 8 9 10 11 12 DE= -8.80D-07 DEPred=-7.25D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.69D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00151 0.01134 0.01470 0.01682 0.02092 Eigenvalues --- 0.02101 0.02105 0.02120 0.02142 0.02153 Eigenvalues --- 0.03504 0.03715 0.05376 0.05956 0.07850 Eigenvalues --- 0.09047 0.10267 0.13551 0.15807 0.15985 Eigenvalues --- 0.16000 0.16001 0.16053 0.17087 0.20909 Eigenvalues --- 0.21990 0.22008 0.22698 0.24398 0.25610 Eigenvalues --- 0.28334 0.31696 0.32264 0.32672 0.33967 Eigenvalues --- 0.34836 0.34880 0.34994 0.35111 0.36274 Eigenvalues --- 0.36607 0.41704 0.44216 0.45634 0.46192 Eigenvalues --- 0.48702 0.55174 0.91583 0.980671000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.86739459D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28649 0.16122 -0.49014 0.04479 -0.00236 Iteration 1 RMS(Cart)= 0.00497819 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67619 -0.00201 0.00009 -0.00005 0.00004 2.67623 R2 2.65597 -0.00016 0.00006 -0.00009 -0.00003 2.65595 R3 2.76898 0.00038 -0.00002 -0.00011 -0.00013 2.76886 R4 2.65352 -0.00033 0.00005 -0.00007 -0.00002 2.65350 R5 2.80523 -0.00187 0.00016 -0.00014 0.00001 2.80524 R6 2.63718 0.00022 0.00001 0.00001 0.00002 2.63720 R7 2.05832 0.00001 0.00002 0.00000 0.00002 2.05835 R8 2.64222 0.00055 0.00005 -0.00005 0.00000 2.64222 R9 2.05699 -0.00001 0.00001 -0.00002 -0.00001 2.05698 R10 2.63655 0.00037 0.00003 -0.00003 0.00000 2.63655 R11 2.05763 -0.00001 0.00002 -0.00002 0.00000 2.05763 R12 2.05895 0.00001 0.00002 0.00001 0.00002 2.05897 R13 2.69938 -0.00002 0.00012 0.00011 0.00023 2.69961 R14 2.69773 -0.00005 0.00011 0.00000 0.00011 2.69784 R15 3.65319 -0.04432 0.00000 0.00000 0.00000 3.65319 R16 4.75232 -0.00875 0.00076 0.00023 0.00100 4.75332 R17 4.23031 -0.08114 0.00000 0.00000 0.00000 4.23031 R18 2.07848 0.00001 0.00010 0.00001 0.00012 2.07860 R19 2.07733 0.00589 0.00045 -0.00002 0.00043 2.07776 R20 2.04419 -0.00001 0.00003 -0.00005 -0.00003 2.04416 R21 2.04532 -0.00001 0.00019 0.00003 0.00022 2.04554 A1 2.07807 0.00023 -0.00004 0.00001 -0.00002 2.07804 A2 2.12046 -0.00279 -0.00021 -0.00017 -0.00038 2.12008 A3 2.08464 0.00256 0.00024 0.00015 0.00040 2.08504 A4 2.08497 0.00122 -0.00001 0.00003 0.00002 2.08499 A5 2.12888 -0.00500 -0.00003 -0.00016 -0.00019 2.12868 A6 2.06932 0.00378 0.00004 0.00013 0.00017 2.06950 A7 2.10764 -0.00094 0.00004 -0.00004 -0.00001 2.10763 A8 2.08754 0.00048 -0.00001 0.00006 0.00005 2.08758 A9 2.08801 0.00047 -0.00003 -0.00001 -0.00004 2.08797 A10 2.09241 -0.00002 -0.00002 0.00001 -0.00001 2.09239 A11 2.09420 0.00001 0.00000 -0.00001 -0.00002 2.09418 A12 2.09658 0.00001 0.00002 0.00001 0.00003 2.09661 A13 2.09307 0.00014 0.00000 0.00001 0.00001 2.09308 A14 2.09588 -0.00007 0.00001 0.00002 0.00003 2.09591 A15 2.09424 -0.00007 -0.00001 -0.00003 -0.00004 2.09420 A16 2.11020 -0.00063 0.00003 -0.00002 0.00001 2.11021 A17 2.08067 0.00032 -0.00002 0.00001 0.00000 2.08066 A18 2.09231 0.00031 -0.00001 0.00000 -0.00001 2.09230 A19 2.14023 0.00036 -0.00024 0.00023 0.00000 2.14022 A20 1.92435 -0.00114 0.00047 -0.00028 0.00019 1.92454 A21 2.10477 0.00124 -0.00053 -0.00149 -0.00201 2.10276 A22 1.93342 0.00022 -0.00008 0.00039 0.00031 1.93373 A23 1.52833 0.00004 0.00025 0.00089 0.00115 1.52947 A24 1.85502 -0.01256 -0.00022 -0.00007 -0.00029 1.85473 A25 1.96351 0.00287 -0.00016 0.00022 0.00007 1.96358 A26 1.96731 -0.00659 -0.00013 0.00005 -0.00007 1.96724 A27 1.89083 0.00056 0.00064 -0.00040 0.00024 1.89107 A28 1.88392 -0.00156 -0.00036 -0.00001 -0.00037 1.88356 A29 2.03630 -0.00001 0.00060 0.00020 0.00080 2.03710 A30 2.03489 0.00001 0.00006 0.00011 0.00017 2.03506 A31 1.95550 0.00002 -0.00047 -0.00005 -0.00053 1.95498 D1 -0.00384 0.00007 -0.00090 -0.00004 -0.00093 -0.00478 D2 3.13291 0.00002 -0.00129 -0.00004 -0.00133 3.13159 D3 -3.13807 0.00015 -0.00088 0.00000 -0.00089 -3.13896 D4 -0.00131 0.00010 -0.00127 -0.00001 -0.00128 -0.00259 D5 0.00578 -0.00002 0.00058 0.00007 0.00065 0.00642 D6 -3.13865 0.00001 0.00054 -0.00007 0.00047 -3.13818 D7 3.14016 -0.00012 0.00057 0.00003 0.00060 3.14075 D8 -0.00427 -0.00009 0.00053 -0.00011 0.00042 -0.00385 D9 2.07886 -0.00005 0.00373 0.00310 0.00683 2.08569 D10 -1.82815 -0.00002 0.00375 0.00341 0.00716 -1.82099 D11 -1.05534 0.00004 0.00374 0.00314 0.00688 -1.04846 D12 1.32084 0.00007 0.00376 0.00345 0.00721 1.32805 D13 -0.00064 -0.00007 0.00057 -0.00002 0.00055 -0.00008 D14 -3.14068 -0.00004 0.00059 0.00009 0.00069 -3.14000 D15 -3.13756 -0.00001 0.00094 -0.00001 0.00093 -3.13663 D16 0.00558 0.00002 0.00097 0.00009 0.00107 0.00664 D17 -0.12815 0.00555 -0.00194 -0.00294 -0.00488 -0.13303 D18 1.93848 -0.00008 -0.00139 -0.00335 -0.00474 1.93375 D19 -2.20952 -0.00495 -0.00208 -0.00315 -0.00522 -2.21474 D20 3.00865 0.00550 -0.00232 -0.00294 -0.00527 3.00338 D21 -1.20790 -0.00013 -0.00177 -0.00335 -0.00513 -1.21303 D22 0.92728 -0.00500 -0.00247 -0.00315 -0.00562 0.92167 D23 0.00329 0.00002 0.00009 0.00004 0.00014 0.00343 D24 -3.13920 0.00002 -0.00006 0.00024 0.00018 -3.13902 D25 -3.13985 0.00000 0.00007 -0.00006 0.00001 -3.13984 D26 0.00085 0.00000 -0.00008 0.00013 0.00005 0.00090 D27 -0.00140 0.00002 -0.00042 -0.00002 -0.00044 -0.00183 D28 3.13998 0.00000 -0.00060 0.00014 -0.00046 3.13952 D29 3.14110 0.00002 -0.00027 -0.00021 -0.00048 3.14061 D30 -0.00072 0.00000 -0.00045 -0.00005 -0.00050 -0.00122 D31 -0.00318 -0.00003 0.00008 -0.00004 0.00004 -0.00313 D32 3.14127 -0.00005 0.00012 0.00010 0.00022 3.14149 D33 3.13864 0.00000 0.00026 -0.00020 0.00006 3.13870 D34 -0.00010 -0.00002 0.00029 -0.00006 0.00024 0.00014 D35 2.06537 -0.00135 0.00255 0.00298 0.00553 2.07090 D36 -0.04859 0.00203 0.00251 0.00298 0.00549 -0.04310 D37 -1.79184 -0.00176 0.00259 0.00344 0.00603 -1.78581 D38 2.37739 0.00162 0.00256 0.00343 0.00598 2.38338 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.018298 0.001800 NO RMS Displacement 0.004981 0.001200 NO Predicted change in Energy=-8.187156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684594 -0.720933 0.110400 2 6 0 -0.680966 0.695217 0.121862 3 6 0 -1.898610 1.389648 0.039371 4 6 0 -3.108468 0.700338 -0.053600 5 6 0 -3.114898 -0.697833 -0.061056 6 6 0 -1.912051 -1.399836 0.022226 7 1 0 -1.898527 2.478856 0.046479 8 1 0 -4.044904 1.251346 -0.119338 9 1 0 -4.057122 -1.238989 -0.131523 10 1 0 -1.917910 -2.489364 0.016452 11 16 0 1.983294 0.196815 0.571330 12 8 0 2.946107 0.222432 -0.483728 13 8 0 2.352148 0.209259 1.950439 14 6 0 0.576666 1.477056 0.225517 15 1 0 0.817124 2.012948 -0.704476 16 1 0 0.553608 2.211860 1.043099 17 6 0 0.559630 -1.489811 0.197523 18 1 0 0.661041 -2.156665 1.043188 19 1 0 0.915973 -1.940744 -0.719749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416201 0.000000 3 C 2.435864 1.404171 0.000000 4 C 2.814617 2.433840 1.395546 0.000000 5 C 2.436454 2.810351 2.418061 1.398205 0.000000 6 C 1.405466 2.432025 2.789569 2.418242 1.395201 7 H 3.422918 2.160904 1.089231 2.153393 3.403303 8 H 3.903120 3.418119 2.156593 1.088506 2.160464 9 H 3.420651 3.899203 3.405600 2.160325 1.088853 10 H 2.158064 3.417996 3.879128 3.405368 2.156008 11 S 2.858732 2.747491 4.095731 5.154620 5.214583 12 O 3.798015 3.707549 5.010720 6.088619 6.145024 13 O 3.670531 3.574860 4.807748 5.837435 5.895551 14 C 2.536767 1.484471 2.483804 3.776428 4.294172 15 H 3.223862 2.159519 2.883925 4.190090 4.819037 16 H 3.317280 2.161726 2.774324 4.110748 4.810760 17 C 1.465216 2.513792 3.789359 4.279574 3.767791 18 H 2.177649 3.283756 4.487293 4.855369 4.195863 19 H 2.176902 3.194810 4.426021 4.859546 4.269266 6 7 8 9 10 6 C 0.000000 7 H 3.878791 0.000000 8 H 3.405565 2.478146 0.000000 9 H 2.156581 4.302742 2.490395 0.000000 10 H 1.089559 4.968348 4.305282 2.482249 0.000000 11 S 4.245530 4.533399 6.158590 6.248373 4.768946 12 O 5.146789 5.370572 7.075710 7.162752 5.591304 13 O 4.948796 5.181155 6.803836 6.892802 5.408906 14 C 3.809402 2.676235 4.639911 5.382970 4.690320 15 H 4.429852 2.855829 4.955979 5.887414 5.317044 16 H 4.490657 2.660358 4.839438 5.877663 5.409613 17 C 2.479522 4.670724 5.368061 4.635254 2.677704 18 H 2.869835 5.388215 5.925532 4.948044 2.795687 19 H 2.973353 5.295411 5.929607 5.056693 2.978904 11 12 13 14 15 11 S 0.000000 12 O 1.428570 0.000000 13 O 1.427638 2.505620 0.000000 14 C 1.933185 2.773330 2.781187 0.000000 15 H 2.507184 2.790564 3.557832 1.099949 0.000000 16 H 2.515347 3.465988 2.840496 1.099504 1.778489 17 C 2.238584 3.015154 3.028642 2.967048 3.626186 18 H 2.740414 3.634983 3.046398 3.725538 4.523756 19 H 2.715736 2.975984 3.716855 3.562305 3.954958 16 17 18 19 16 H 0.000000 17 C 3.797026 0.000000 18 H 4.369845 1.081724 0.000000 19 H 4.525822 1.082455 1.794313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781340 0.755900 -0.069726 2 6 0 0.702833 -0.658084 -0.080197 3 6 0 1.883555 -1.415779 -0.021105 4 6 0 3.129669 -0.791250 0.047521 5 6 0 3.209520 0.604598 0.062043 6 6 0 2.043753 1.369057 0.005692 7 1 0 1.826068 -2.503451 -0.030517 8 1 0 4.037117 -1.390868 0.090430 9 1 0 4.179962 1.095280 0.117478 10 1 0 2.106812 2.456729 0.017149 11 16 0 -1.967234 -0.022056 0.041940 12 8 0 -2.790657 0.012729 -1.124926 13 8 0 -2.505702 -0.026539 1.364128 14 6 0 -0.596752 -1.372548 -0.145563 15 1 0 -0.746573 -1.886907 -1.106227 16 1 0 -0.714216 -2.114469 0.657346 17 6 0 -0.422433 1.589313 -0.126403 18 1 0 -0.594002 2.253404 0.710062 19 1 0 -0.637459 2.066413 -1.073951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3997413 0.6321084 0.5603167 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 335.4511920940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000300 -0.000020 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429611453361E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9987 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 0.000003793 0.000036094 -0.000035959 2 6 0.000015067 0.000039540 0.000022844 3 6 0.000005099 0.000034478 0.000019375 4 6 -0.000013443 -0.000016448 -0.000009474 5 6 -0.000022685 0.000010601 0.000012258 6 6 -0.000001427 -0.000038546 0.000010455 7 1 -0.000004518 -0.000002552 0.000018724 8 1 0.000001439 -0.000004765 0.000006241 9 1 0.000004977 0.000005614 -0.000013475 10 1 -0.000001594 -0.000006534 -0.000004876 11 16 -0.090719410 -0.027980584 -0.023096881 12 8 -0.000145647 0.000084436 0.000035882 13 8 -0.000055085 -0.000015543 -0.000122754 14 6 0.037930966 -0.034465088 0.009425031 15 1 0.000104618 -0.000100210 -0.000001785 16 1 0.000031938 -0.000109820 -0.000141308 17 6 0.052946345 0.062428549 0.013853338 18 1 -0.000046677 0.000048946 0.000005097 19 1 -0.000033754 0.000051834 0.000017266 ------------------------------------------------------------------- Cartesian Forces: Max 0.090719410 RMS 0.018331498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081088910 RMS 0.010029095 Search for a local minimum. Step number 13 out of a maximum of 100 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 4 5 6 7 8 9 10 11 12 13 DE= -9.71D-07 DEPred=-8.19D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.25D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00095 0.01115 0.01523 0.01689 0.02093 Eigenvalues --- 0.02101 0.02106 0.02122 0.02149 0.02160 Eigenvalues --- 0.03613 0.03756 0.05310 0.06128 0.07547 Eigenvalues --- 0.09181 0.09767 0.13270 0.15953 0.15986 Eigenvalues --- 0.16000 0.16001 0.16111 0.17621 0.20181 Eigenvalues --- 0.21705 0.22003 0.22679 0.24201 0.25388 Eigenvalues --- 0.28028 0.31850 0.32410 0.32655 0.34680 Eigenvalues --- 0.34879 0.34920 0.34993 0.35156 0.36423 Eigenvalues --- 0.40687 0.41846 0.44304 0.45633 0.46168 Eigenvalues --- 0.49392 0.55024 0.92547 1.030891000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.86574438D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.42809 -0.99435 -0.91510 0.42141 0.05994 Iteration 1 RMS(Cart)= 0.01015072 RMS(Int)= 0.00004858 Iteration 2 RMS(Cart)= 0.00005568 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000628 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67623 -0.00199 0.00015 0.00012 0.00025 2.67648 R2 2.65595 -0.00016 -0.00008 0.00008 0.00000 2.65595 R3 2.76886 0.00037 -0.00011 -0.00002 -0.00013 2.76873 R4 2.65350 -0.00033 -0.00011 0.00010 -0.00001 2.65349 R5 2.80524 -0.00190 -0.00024 0.00018 -0.00007 2.80518 R6 2.63720 0.00022 -0.00003 0.00013 0.00010 2.63730 R7 2.05835 0.00000 0.00003 0.00000 0.00003 2.05838 R8 2.64222 0.00055 -0.00008 0.00011 0.00003 2.64226 R9 2.05698 0.00000 -0.00005 0.00003 -0.00002 2.05696 R10 2.63655 0.00037 -0.00007 0.00015 0.00009 2.63663 R11 2.05763 -0.00001 -0.00003 0.00003 0.00000 2.05763 R12 2.05897 0.00001 0.00003 0.00002 0.00005 2.05902 R13 2.69961 -0.00012 0.00036 -0.00001 0.00035 2.69995 R14 2.69784 -0.00013 0.00009 -0.00007 0.00002 2.69787 R15 3.65319 -0.04431 0.00000 0.00000 0.00000 3.65319 R16 4.75332 -0.00878 0.00165 0.00031 0.00198 4.75530 R17 4.23031 -0.08109 0.00000 0.00000 0.00000 4.23031 R18 2.07860 -0.00002 0.00011 0.00007 0.00018 2.07878 R19 2.07776 0.00579 0.00038 -0.00006 0.00031 2.07807 R20 2.04416 -0.00003 -0.00009 -0.00004 -0.00013 2.04404 R21 2.04554 -0.00005 0.00024 -0.00001 0.00023 2.04577 A1 2.07804 0.00023 -0.00010 0.00004 -0.00006 2.07798 A2 2.12008 -0.00274 -0.00033 -0.00017 -0.00051 2.11957 A3 2.08504 0.00251 0.00043 0.00012 0.00057 2.08560 A4 2.08499 0.00122 0.00007 -0.00001 0.00006 2.08506 A5 2.12868 -0.00499 -0.00022 -0.00026 -0.00051 2.12818 A6 2.06950 0.00378 0.00015 0.00027 0.00044 2.06994 A7 2.10763 -0.00095 -0.00004 -0.00001 -0.00006 2.10757 A8 2.08758 0.00048 0.00011 0.00002 0.00013 2.08772 A9 2.08797 0.00047 -0.00007 -0.00001 -0.00007 2.08790 A10 2.09239 -0.00001 0.00000 0.00001 0.00002 2.09241 A11 2.09418 0.00001 -0.00005 -0.00001 -0.00006 2.09413 A12 2.09661 0.00000 0.00004 0.00000 0.00004 2.09665 A13 2.09308 0.00014 0.00004 0.00000 0.00004 2.09312 A14 2.09591 -0.00007 0.00004 -0.00001 0.00003 2.09594 A15 2.09420 -0.00007 -0.00008 0.00000 -0.00008 2.09412 A16 2.11021 -0.00063 0.00003 -0.00003 -0.00001 2.11020 A17 2.08066 0.00032 0.00000 0.00002 0.00003 2.08069 A18 2.09230 0.00031 -0.00003 0.00001 -0.00002 2.09229 A19 2.14022 0.00036 -0.00005 -0.00005 -0.00009 2.14013 A20 1.92454 -0.00117 0.00007 -0.00055 -0.00048 1.92406 A21 2.10276 0.00120 -0.00311 -0.00230 -0.00541 2.09735 A22 1.93373 0.00020 0.00049 0.00030 0.00077 1.93451 A23 1.52947 0.00003 0.00177 0.00091 0.00271 1.53218 A24 1.85473 -0.01257 -0.00058 -0.00022 -0.00081 1.85392 A25 1.96358 0.00288 0.00044 -0.00014 0.00030 1.96388 A26 1.96724 -0.00660 -0.00005 0.00022 0.00018 1.96742 A27 1.89107 0.00053 -0.00025 -0.00038 -0.00062 1.89044 A28 1.88356 -0.00155 -0.00045 0.00024 -0.00021 1.88334 A29 2.03710 -0.00007 0.00107 -0.00025 0.00082 2.03792 A30 2.03506 -0.00003 0.00037 -0.00024 0.00012 2.03519 A31 1.95498 0.00007 -0.00068 0.00004 -0.00064 1.95433 D1 -0.00478 0.00007 -0.00099 -0.00002 -0.00102 -0.00579 D2 3.13159 0.00002 -0.00176 -0.00014 -0.00190 3.12968 D3 -3.13896 0.00015 -0.00065 0.00033 -0.00032 -3.13928 D4 -0.00259 0.00011 -0.00142 0.00022 -0.00120 -0.00380 D5 0.00642 -0.00002 0.00084 0.00012 0.00096 0.00738 D6 -3.13818 0.00001 0.00057 0.00013 0.00070 -3.13748 D7 3.14075 -0.00013 0.00050 -0.00024 0.00027 3.14102 D8 -0.00385 -0.00010 0.00023 -0.00022 0.00001 -0.00384 D9 2.08569 -0.00004 0.00890 0.00343 0.01233 2.09802 D10 -1.82099 -0.00005 0.00955 0.00287 0.01243 -1.80856 D11 -1.04846 0.00005 0.00925 0.00379 0.01304 -1.03542 D12 1.32805 0.00005 0.00990 0.00323 0.01313 1.34118 D13 -0.00008 -0.00008 0.00045 -0.00010 0.00035 0.00027 D14 -3.14000 -0.00005 0.00069 -0.00026 0.00043 -3.13957 D15 -3.13663 0.00000 0.00119 0.00002 0.00121 -3.13542 D16 0.00664 0.00002 0.00144 -0.00015 0.00129 0.00793 D17 -0.13303 0.00557 -0.00709 -0.00398 -0.01107 -0.14410 D18 1.93375 -0.00009 -0.00752 -0.00465 -0.01218 1.92157 D19 -2.21474 -0.00495 -0.00782 -0.00428 -0.01209 -2.22684 D20 3.00338 0.00551 -0.00785 -0.00410 -0.01195 2.99143 D21 -1.21303 -0.00015 -0.00828 -0.00477 -0.01306 -1.22608 D22 0.92167 -0.00501 -0.00858 -0.00440 -0.01297 0.90869 D23 0.00343 0.00003 0.00027 0.00012 0.00040 0.00383 D24 -3.13902 0.00002 0.00043 -0.00020 0.00023 -3.13879 D25 -3.13984 0.00000 0.00003 0.00029 0.00032 -3.13952 D26 0.00090 0.00000 0.00018 -0.00003 0.00015 0.00105 D27 -0.00183 0.00003 -0.00044 -0.00003 -0.00047 -0.00230 D28 3.13952 0.00000 -0.00051 -0.00012 -0.00062 3.13889 D29 3.14061 0.00003 -0.00059 0.00029 -0.00030 3.14031 D30 -0.00122 0.00000 -0.00066 0.00021 -0.00046 -0.00168 D31 -0.00313 -0.00003 -0.00013 -0.00009 -0.00022 -0.00335 D32 3.14149 -0.00006 0.00015 -0.00010 0.00004 3.14153 D33 3.13870 0.00000 -0.00006 0.00000 -0.00006 3.13864 D34 0.00014 -0.00003 0.00022 -0.00002 0.00020 0.00034 D35 2.07090 -0.00134 0.00782 0.00425 0.01207 2.08297 D36 -0.04310 0.00205 0.00776 0.00475 0.01251 -0.03059 D37 -1.78581 -0.00179 0.00831 0.00393 0.01223 -1.77358 D38 2.38338 0.00160 0.00825 0.00442 0.01267 2.39605 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.037993 0.001800 NO RMS Displacement 0.010160 0.001200 NO Predicted change in Energy=-1.636731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684151 -0.720997 0.106688 2 6 0 -0.680519 0.695287 0.118022 3 6 0 -1.898408 1.389757 0.039659 4 6 0 -3.108638 0.700384 -0.048686 5 6 0 -3.115151 -0.697808 -0.055101 6 6 0 -1.912007 -1.399874 0.024027 7 1 0 -1.898376 2.478984 0.046264 8 1 0 -4.045251 1.251416 -0.111475 9 1 0 -4.057653 -1.239009 -0.121373 10 1 0 -1.917993 -2.489434 0.019020 11 16 0 1.980538 0.196682 0.580894 12 8 0 2.955044 0.222382 -0.463623 13 8 0 2.334304 0.208990 1.963965 14 6 0 0.577723 1.476500 0.218432 15 1 0 0.822774 2.002578 -0.716068 16 1 0 0.552717 2.219877 1.028388 17 6 0 0.560747 -1.489158 0.189236 18 1 0 0.661497 -2.164807 1.027883 19 1 0 0.920346 -1.930148 -0.731734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416334 0.000000 3 C 2.436021 1.404167 0.000000 4 C 2.814712 2.433840 1.395599 0.000000 5 C 2.436488 2.810359 2.418134 1.398223 0.000000 6 C 1.405467 2.432098 2.789709 2.418326 1.395247 7 H 3.423138 2.160995 1.089246 2.153408 3.403355 8 H 3.903205 3.418095 2.156598 1.088496 2.160495 9 H 3.420652 3.899210 3.405683 2.160361 1.088852 10 H 2.158106 3.418127 3.879296 3.405460 2.156062 11 S 2.857897 2.746650 4.094215 5.152650 5.212548 12 O 3.802494 3.712044 5.017176 6.096630 6.153122 13 O 3.664072 3.568354 4.797189 5.823904 5.881792 14 C 2.536495 1.484435 2.484091 3.776634 4.294154 15 H 3.219567 2.159770 2.889898 4.194891 4.820396 16 H 3.320861 2.161946 2.770325 4.107854 4.810415 17 C 1.465147 2.513486 3.789191 4.279613 3.768045 18 H 2.178063 3.287704 4.490505 4.856155 4.193807 19 H 2.177018 3.190261 4.422917 4.859935 4.273375 6 7 8 9 10 6 C 0.000000 7 H 3.878946 0.000000 8 H 3.405647 2.478080 0.000000 9 H 2.156574 4.302795 2.490476 0.000000 10 H 1.089588 4.968531 4.305371 2.482220 0.000000 11 S 4.243937 4.532186 6.156459 6.246130 4.767543 12 O 5.153417 5.376609 7.084282 7.171521 5.597623 13 O 4.937911 5.171657 6.789171 6.877678 5.398735 14 C 3.809210 2.676879 4.640193 5.382951 4.690095 15 H 4.427579 2.865793 4.962605 5.888982 5.313223 16 H 4.492906 2.653217 4.835134 5.877189 5.413025 17 C 2.479875 4.670532 5.368090 4.635587 2.678372 18 H 2.866317 5.392710 5.926399 4.944519 2.788720 19 H 2.979025 5.290644 5.929943 5.062676 2.988746 11 12 13 14 15 11 S 0.000000 12 O 1.428754 0.000000 13 O 1.427650 2.505730 0.000000 14 C 1.933185 2.773025 2.781914 0.000000 15 H 2.506749 2.789158 3.561497 1.100045 0.000000 16 H 2.516395 3.462262 2.844824 1.099666 1.778561 17 C 2.238584 3.014673 3.029666 2.965850 3.616691 18 H 2.741587 3.630925 3.051138 3.731132 4.520451 19 H 2.714849 2.974099 3.720481 3.553232 3.933968 16 17 18 19 16 H 0.000000 17 C 3.802786 0.000000 18 H 4.386034 1.081657 0.000000 19 H 4.522819 1.082575 1.793967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780908 0.756109 -0.076125 2 6 0 0.702426 -0.658004 -0.087427 3 6 0 1.882807 -1.415808 -0.023264 4 6 0 3.128632 -0.791301 0.051621 5 6 0 3.208411 0.604549 0.067883 6 6 0 2.042934 1.369143 0.006446 7 1 0 1.825450 -2.503493 -0.033705 8 1 0 4.035839 -1.390991 0.098197 9 1 0 4.178538 1.095204 0.128778 10 1 0 2.106006 2.456829 0.019225 11 16 0 -1.966282 -0.022130 0.045800 12 8 0 -2.801359 0.013607 -1.112953 13 8 0 -2.491727 -0.027899 1.373226 14 6 0 -0.597247 -1.371759 -0.157798 15 1 0 -0.749498 -1.875614 -1.123743 16 1 0 -0.713128 -2.122628 0.637206 17 6 0 -0.422935 1.588901 -0.138373 18 1 0 -0.593418 2.261436 0.691454 19 1 0 -0.640214 2.056693 -1.090177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3987672 0.6324333 0.5606803 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 335.4665507798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 -0.000608 -0.000013 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429637562687E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9987 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 -0.000017569 0.000079631 -0.000024819 2 6 -0.000012119 0.000024806 0.000022957 3 6 -0.000006922 -0.000001307 0.000020779 4 6 0.000029389 -0.000024376 -0.000006522 5 6 0.000017046 0.000013506 0.000024964 6 6 0.000003353 -0.000030322 0.000003114 7 1 0.000004723 -0.000016175 0.000022521 8 1 -0.000002488 -0.000007592 0.000007019 9 1 0.000004155 0.000010369 -0.000023001 10 1 -0.000000863 0.000012341 -0.000008690 11 16 -0.090256768 -0.027918288 -0.024234273 12 8 -0.000233220 0.000083853 0.000136654 13 8 -0.000081015 -0.000023523 -0.000183349 14 6 0.037763170 -0.034342198 0.009887602 15 1 0.000085164 -0.000126840 0.000031119 16 1 0.000061220 -0.000198749 -0.000212205 17 6 0.052773987 0.062305319 0.014467275 18 1 -0.000080886 0.000066244 0.000031281 19 1 -0.000050358 0.000093301 0.000037575 ------------------------------------------------------------------- Cartesian Forces: Max 0.090256768 RMS 0.018301972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081017637 RMS 0.010017843 Search for a local minimum. Step number 14 out of a maximum of 100 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 4 5 6 7 8 9 10 11 12 13 14 DE= -2.61D-06 DEPred=-1.64D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.4000D+00 1.4128D-01 Trust test= 1.60D+00 RLast= 4.71D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00057 0.01055 0.01484 0.01685 0.02094 Eigenvalues --- 0.02101 0.02106 0.02121 0.02143 0.02158 Eigenvalues --- 0.03546 0.03844 0.05448 0.06140 0.08167 Eigenvalues --- 0.08569 0.09778 0.13242 0.15961 0.15986 Eigenvalues --- 0.16000 0.16002 0.16126 0.17299 0.19627 Eigenvalues --- 0.21421 0.22002 0.22699 0.24218 0.25626 Eigenvalues --- 0.27971 0.31823 0.32445 0.32649 0.34814 Eigenvalues --- 0.34879 0.34964 0.34993 0.35312 0.36577 Eigenvalues --- 0.41378 0.41904 0.44813 0.45557 0.46183 Eigenvalues --- 0.49438 0.55772 0.93159 1.083891000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.86155324D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.38123 -1.79769 -1.75631 0.22801 0.94477 Iteration 1 RMS(Cart)= 0.02216697 RMS(Int)= 0.00024179 Iteration 2 RMS(Cart)= 0.00027006 RMS(Int)= 0.00003234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003234 Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67648 -0.00206 0.00044 -0.00020 0.00019 2.67667 R2 2.65595 -0.00020 -0.00006 -0.00008 -0.00014 2.65580 R3 2.76873 0.00033 -0.00007 -0.00005 -0.00011 2.76861 R4 2.65349 -0.00037 -0.00007 -0.00020 -0.00028 2.65321 R5 2.80518 -0.00191 -0.00042 0.00005 -0.00042 2.80475 R6 2.63730 0.00018 0.00030 -0.00027 0.00003 2.63733 R7 2.05838 -0.00002 0.00003 -0.00009 -0.00006 2.05832 R8 2.64226 0.00051 -0.00003 -0.00006 -0.00007 2.64219 R9 2.05696 0.00000 -0.00006 0.00002 -0.00004 2.05692 R10 2.63663 0.00032 0.00021 -0.00021 0.00001 2.63664 R11 2.05763 -0.00001 -0.00005 0.00002 -0.00003 2.05760 R12 2.05902 -0.00001 0.00012 -0.00012 0.00000 2.05902 R13 2.69995 -0.00026 0.00057 -0.00037 0.00020 2.70015 R14 2.69787 -0.00020 -0.00020 -0.00013 -0.00033 2.69754 R15 3.65319 -0.04423 0.00000 0.00000 0.00000 3.65319 R16 4.75530 -0.00881 0.00280 -0.00054 0.00231 4.75761 R17 4.23031 -0.08102 0.00000 0.00000 0.00000 4.23031 R18 2.07878 -0.00007 0.00025 -0.00013 0.00012 2.07890 R19 2.07807 0.00571 -0.00029 -0.00035 -0.00066 2.07741 R20 2.04404 -0.00002 -0.00034 0.00006 -0.00028 2.04376 R21 2.04577 -0.00009 0.00014 -0.00011 0.00003 2.04580 A1 2.07798 0.00025 -0.00006 0.00008 0.00003 2.07801 A2 2.11957 -0.00273 -0.00087 -0.00010 -0.00105 2.11852 A3 2.08560 0.00248 0.00092 0.00002 0.00101 2.08661 A4 2.08506 0.00121 0.00019 -0.00003 0.00019 2.08525 A5 2.12818 -0.00498 -0.00125 -0.00021 -0.00160 2.12657 A6 2.06994 0.00377 0.00106 0.00024 0.00140 2.07134 A7 2.10757 -0.00094 -0.00025 0.00001 -0.00026 2.10731 A8 2.08772 0.00046 0.00038 -0.00017 0.00022 2.08794 A9 2.08790 0.00048 -0.00013 0.00016 0.00004 2.08794 A10 2.09241 -0.00001 0.00010 0.00003 0.00012 2.09254 A11 2.09413 0.00001 -0.00013 0.00004 -0.00009 2.09404 A12 2.09665 0.00000 0.00003 -0.00007 -0.00003 2.09661 A13 2.09312 0.00013 0.00011 0.00001 0.00012 2.09324 A14 2.09594 -0.00007 0.00006 -0.00009 -0.00003 2.09591 A15 2.09412 -0.00006 -0.00017 0.00008 -0.00009 2.09404 A16 2.11020 -0.00064 -0.00010 -0.00009 -0.00021 2.10999 A17 2.08069 0.00032 0.00013 0.00005 0.00018 2.08087 A18 2.09229 0.00032 -0.00003 0.00004 0.00003 2.09231 A19 2.14013 0.00036 0.00061 -0.00008 0.00055 2.14068 A20 1.92406 -0.00116 -0.00239 0.00033 -0.00204 1.92202 A21 2.09735 0.00120 -0.01229 -0.00129 -0.01359 2.08375 A22 1.93451 0.00020 0.00229 -0.00017 0.00204 1.93655 A23 1.53218 0.00002 0.00631 0.00038 0.00679 1.53896 A24 1.85392 -0.01251 -0.00139 -0.00016 -0.00168 1.85224 A25 1.96388 0.00286 0.00122 -0.00070 0.00054 1.96442 A26 1.96742 -0.00658 0.00086 0.00045 0.00135 1.96877 A27 1.89044 0.00048 -0.00320 0.00046 -0.00269 1.88775 A28 1.88334 -0.00156 0.00036 0.00013 0.00050 1.88385 A29 2.03792 -0.00012 0.00078 -0.00033 0.00045 2.03837 A30 2.03519 -0.00003 0.00033 -0.00022 0.00011 2.03529 A31 1.95433 0.00011 -0.00034 0.00060 0.00026 1.95459 D1 -0.00579 0.00009 -0.00041 0.00003 -0.00038 -0.00618 D2 3.12968 0.00004 -0.00142 -0.00025 -0.00166 3.12802 D3 -3.13928 0.00019 0.00136 0.00045 0.00181 -3.13747 D4 -0.00380 0.00014 0.00035 0.00018 0.00053 -0.00327 D5 0.00738 -0.00003 0.00098 0.00021 0.00119 0.00857 D6 -3.13748 0.00000 0.00043 0.00013 0.00056 -3.13693 D7 3.14102 -0.00015 -0.00075 -0.00020 -0.00096 3.14006 D8 -0.00384 -0.00012 -0.00131 -0.00029 -0.00160 -0.00544 D9 2.09802 -0.00005 0.02181 0.00270 0.02451 2.12253 D10 -1.80856 -0.00005 0.02262 0.00302 0.02564 -1.78292 D11 -1.03542 0.00006 0.02359 0.00312 0.02671 -1.00871 D12 1.34118 0.00006 0.02440 0.00344 0.02784 1.36902 D13 0.00027 -0.00009 -0.00043 -0.00020 -0.00063 -0.00036 D14 -3.13957 -0.00006 -0.00034 -0.00004 -0.00038 -3.13995 D15 -3.13542 -0.00002 0.00055 0.00007 0.00062 -3.13480 D16 0.00793 0.00002 0.00064 0.00023 0.00087 0.00881 D17 -0.14410 0.00561 -0.02310 -0.00322 -0.02632 -0.17042 D18 1.92157 -0.00007 -0.02718 -0.00315 -0.03035 1.89122 D19 -2.22684 -0.00494 -0.02513 -0.00316 -0.02825 -2.25509 D20 2.99143 0.00556 -0.02410 -0.00349 -0.02760 2.96383 D21 -1.22608 -0.00013 -0.02819 -0.00342 -0.03163 -1.25771 D22 0.90869 -0.00499 -0.02613 -0.00344 -0.02953 0.87917 D23 0.00383 0.00003 0.00071 0.00013 0.00084 0.00467 D24 -3.13879 0.00003 0.00066 -0.00001 0.00065 -3.13813 D25 -3.13952 0.00000 0.00062 -0.00003 0.00059 -3.13894 D26 0.00105 0.00000 0.00056 -0.00016 0.00040 0.00145 D27 -0.00230 0.00004 -0.00014 0.00011 -0.00003 -0.00233 D28 3.13889 0.00000 -0.00008 -0.00004 -0.00012 3.13877 D29 3.14031 0.00004 -0.00009 0.00024 0.00016 3.14047 D30 -0.00168 0.00000 -0.00003 0.00010 0.00007 -0.00161 D31 -0.00335 -0.00003 -0.00072 -0.00028 -0.00100 -0.00435 D32 3.14153 -0.00007 -0.00016 -0.00020 -0.00036 3.14118 D33 3.13864 0.00000 -0.00078 -0.00013 -0.00091 3.13773 D34 0.00034 -0.00003 -0.00022 -0.00005 -0.00027 0.00007 D35 2.08297 -0.00133 0.02396 0.00369 0.02766 2.11063 D36 -0.03059 0.00206 0.02503 0.00437 0.02941 -0.00118 D37 -1.77358 -0.00177 0.02473 0.00374 0.02845 -1.74512 D38 2.39605 0.00162 0.02580 0.00442 0.03020 2.42625 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.082992 0.001800 NO RMS Displacement 0.022206 0.001200 NO Predicted change in Energy=-3.741100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683216 -0.720806 0.098409 2 6 0 -0.679755 0.695574 0.110126 3 6 0 -1.898133 1.389999 0.042305 4 6 0 -3.108863 0.700338 -0.036736 5 6 0 -3.115266 -0.697817 -0.043257 6 6 0 -1.911539 -1.399896 0.026429 7 1 0 -1.898302 2.479192 0.049582 8 1 0 -4.046009 1.251226 -0.092029 9 1 0 -4.058198 -1.239084 -0.102173 10 1 0 -1.917559 -2.489456 0.021678 11 16 0 1.974204 0.196610 0.601509 12 8 0 2.973225 0.223352 -0.419706 13 8 0 2.294306 0.208635 1.992580 14 6 0 0.580098 1.474841 0.201761 15 1 0 0.835614 1.976504 -0.743373 16 1 0 0.552807 2.237354 0.993172 17 6 0 0.563093 -1.487425 0.172499 18 1 0 0.660867 -2.180368 0.997080 19 1 0 0.930169 -1.907174 -0.755440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416433 0.000000 3 C 2.436119 1.404020 0.000000 4 C 2.814548 2.433548 1.395617 0.000000 5 C 2.436281 2.810121 2.418204 1.398185 0.000000 6 C 1.405391 2.432138 2.789973 2.418379 1.395252 7 H 3.423275 2.160976 1.089217 2.153423 3.403382 8 H 3.903019 3.417790 2.156543 1.088475 2.160424 9 H 3.420431 3.898955 3.405706 2.160296 1.088835 10 H 2.158150 3.418245 3.879559 3.405496 2.156082 11 S 2.855984 2.744799 4.090463 5.147686 5.207536 12 O 3.811750 3.721287 5.030373 6.112771 6.169278 13 O 3.649298 3.553277 4.772393 5.792592 5.850620 14 C 2.535254 1.484211 2.484804 3.776925 4.293739 15 H 3.207947 2.159996 2.904247 4.205572 4.821992 16 H 3.328523 2.162421 2.762112 4.102554 4.810839 17 C 1.465086 2.512776 3.788687 4.279409 3.768335 18 H 2.178185 3.294692 4.495286 4.855729 4.188011 19 H 2.177047 3.180464 4.416677 4.861011 4.281972 6 7 8 9 10 6 C 0.000000 7 H 3.879180 0.000000 8 H 3.405649 2.478024 0.000000 9 H 2.156512 4.302762 2.490360 0.000000 10 H 1.089587 4.968764 4.305338 2.482158 0.000000 11 S 4.240112 4.528919 6.151112 6.240694 4.764134 12 O 5.166710 5.388954 7.101658 7.188912 5.610161 13 O 4.913477 5.148653 6.755160 6.843843 5.376239 14 C 3.808295 2.678497 4.640817 5.382523 4.688963 15 H 4.420354 2.890635 4.978004 5.890717 5.301892 16 H 4.498576 2.637571 4.826926 5.877649 5.421184 17 C 2.480484 4.669863 5.367868 4.636102 2.679635 18 H 2.858072 5.399870 5.925933 4.935985 2.774027 19 H 2.990644 5.280957 5.931100 5.075126 3.008740 11 12 13 14 15 11 S 0.000000 12 O 1.428859 0.000000 13 O 1.427476 2.506047 0.000000 14 C 1.933185 2.771192 2.783670 0.000000 15 H 2.504619 2.783466 3.569115 1.100106 0.000000 16 H 2.517619 3.451211 2.854353 1.099319 1.778655 17 C 2.238584 3.014332 3.030910 2.962459 3.593312 18 H 2.744331 3.623831 3.060470 3.741605 4.509911 19 H 2.712421 2.970848 3.726812 3.532253 3.884847 16 17 18 19 16 H 0.000000 17 C 3.814130 0.000000 18 H 4.419045 1.081510 0.000000 19 H 4.514106 1.082591 1.794014 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779944 0.756338 -0.090045 2 6 0 0.701423 -0.657858 -0.102928 3 6 0 1.880691 -1.415986 -0.026497 4 6 0 3.125736 -0.791571 0.061342 5 6 0 3.205557 0.604217 0.079443 6 6 0 2.040958 1.369181 0.006863 7 1 0 1.823334 -2.503633 -0.037761 8 1 0 4.032331 -1.391400 0.116745 9 1 0 4.175091 1.094636 0.150545 10 1 0 2.104138 2.456837 0.021428 11 16 0 -1.964113 -0.022121 0.054157 12 8 0 -2.823843 0.015238 -1.086504 13 8 0 -2.460282 -0.031117 1.392598 14 6 0 -0.598544 -1.369235 -0.186069 15 1 0 -0.756368 -1.846792 -1.164468 16 1 0 -0.712699 -2.140140 0.589286 17 6 0 -0.424039 1.587987 -0.162597 18 1 0 -0.590693 2.276740 0.654416 19 1 0 -0.646682 2.036280 -1.122528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3968355 0.6333120 0.5616651 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 335.5268714559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000511 -0.001337 0.000001 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429710958466E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9987 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 0.000031403 0.000008238 0.000007282 2 6 0.000019074 0.000028911 0.000027191 3 6 -0.000055731 0.000019924 0.000011689 4 6 0.000014568 0.000025240 -0.000008135 5 6 0.000013080 -0.000032969 0.000026132 6 6 -0.000014211 -0.000060073 -0.000013146 7 1 0.000011478 -0.000005052 0.000015576 8 1 -0.000017450 -0.000001622 0.000006759 9 1 -0.000010679 0.000005401 -0.000020670 10 1 0.000002054 0.000018338 -0.000008013 11 16 -0.089463953 -0.027849224 -0.026606633 12 8 -0.000196584 0.000024742 0.000193591 13 8 -0.000035714 -0.000020030 -0.000163108 14 6 0.037490743 -0.034216573 0.010825921 15 1 0.000003901 -0.000061469 0.000030384 16 1 0.000046944 -0.000135895 -0.000170627 17 6 0.052269906 0.062132029 0.015759558 18 1 -0.000065562 0.000049682 0.000041841 19 1 -0.000043267 0.000070402 0.000044407 ------------------------------------------------------------------- Cartesian Forces: Max 0.089463953 RMS 0.018267942 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 0.080810798 RMS 0.009986854 Search for a local minimum. Step number 15 out of a maximum of 100 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 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.34D-06 DEPred=-3.74D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.4000D+00 3.2069D-01 Trust test= 1.96D+00 RLast= 1.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00057 0.01024 0.01499 0.01690 0.02094 Eigenvalues --- 0.02101 0.02107 0.02121 0.02130 0.02154 Eigenvalues --- 0.03620 0.03885 0.05460 0.06067 0.07844 Eigenvalues --- 0.08020 0.09742 0.13288 0.15955 0.15986 Eigenvalues --- 0.16000 0.16004 0.16155 0.16663 0.19083 Eigenvalues --- 0.21451 0.22003 0.22711 0.24143 0.25414 Eigenvalues --- 0.27871 0.31767 0.32480 0.32620 0.34814 Eigenvalues --- 0.34873 0.34915 0.34998 0.35354 0.36475 Eigenvalues --- 0.38284 0.41761 0.44500 0.45604 0.46187 Eigenvalues --- 0.49682 0.55739 0.93345 1.045751000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.84253884D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.97694 -0.99399 -0.35544 0.43016 -0.05767 Iteration 1 RMS(Cart)= 0.02095100 RMS(Int)= 0.00022263 Iteration 2 RMS(Cart)= 0.00024253 RMS(Int)= 0.00004879 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004879 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67667 -0.00198 0.00017 0.00019 0.00027 2.67695 R2 2.65580 -0.00016 -0.00013 0.00014 0.00000 2.65580 R3 2.76861 0.00029 -0.00007 -0.00015 -0.00021 2.76840 R4 2.65321 -0.00030 -0.00027 0.00024 -0.00004 2.65317 R5 2.80475 -0.00183 -0.00042 0.00021 -0.00029 2.80446 R6 2.63733 0.00020 0.00002 0.00008 0.00011 2.63745 R7 2.05832 0.00000 -0.00006 0.00003 -0.00003 2.05829 R8 2.64219 0.00057 -0.00007 0.00020 0.00015 2.64234 R9 2.05692 0.00001 -0.00003 0.00008 0.00004 2.05696 R10 2.63664 0.00034 0.00000 0.00006 0.00008 2.63672 R11 2.05760 0.00001 -0.00003 0.00006 0.00003 2.05763 R12 2.05902 -0.00002 -0.00001 -0.00006 -0.00007 2.05895 R13 2.70015 -0.00028 0.00011 -0.00022 -0.00011 2.70004 R14 2.69754 -0.00017 -0.00036 -0.00010 -0.00046 2.69708 R15 3.65319 -0.04403 0.00000 0.00000 0.00000 3.65319 R16 4.75761 -0.00874 0.00194 -0.00018 0.00183 4.75944 R17 4.23031 -0.08081 0.00000 0.00000 0.00000 4.23031 R18 2.07890 -0.00005 0.00007 -0.00009 -0.00002 2.07888 R19 2.07741 0.00574 -0.00078 -0.00024 -0.00104 2.07637 R20 2.04376 -0.00001 -0.00026 0.00004 -0.00022 2.04354 R21 2.04580 -0.00008 -0.00005 -0.00017 -0.00021 2.04559 A1 2.07801 0.00025 0.00003 0.00006 0.00010 2.07811 A2 2.11852 -0.00272 -0.00089 -0.00005 -0.00106 2.11745 A3 2.08661 0.00247 0.00084 -0.00001 0.00094 2.08755 A4 2.08525 0.00118 0.00018 -0.00007 0.00016 2.08541 A5 2.12657 -0.00492 -0.00149 -0.00010 -0.00180 2.12477 A6 2.07134 0.00374 0.00130 0.00017 0.00163 2.07297 A7 2.10731 -0.00092 -0.00025 0.00002 -0.00027 2.10703 A8 2.08794 0.00045 0.00020 -0.00011 0.00011 2.08805 A9 2.08794 0.00048 0.00005 0.00010 0.00017 2.08810 A10 2.09254 -0.00002 0.00012 0.00000 0.00012 2.09265 A11 2.09404 0.00002 -0.00008 0.00008 0.00000 2.09403 A12 2.09661 0.00000 -0.00004 -0.00007 -0.00012 2.09650 A13 2.09324 0.00014 0.00011 0.00003 0.00015 2.09339 A14 2.09591 -0.00008 -0.00004 -0.00009 -0.00013 2.09578 A15 2.09404 -0.00006 -0.00007 0.00006 -0.00001 2.09402 A16 2.10999 -0.00062 -0.00021 -0.00003 -0.00026 2.10973 A17 2.08087 0.00031 0.00018 -0.00001 0.00018 2.08105 A18 2.09231 0.00031 0.00003 0.00004 0.00008 2.09239 A19 2.14068 0.00027 0.00051 -0.00037 0.00018 2.14086 A20 1.92202 -0.00107 -0.00203 0.00059 -0.00141 1.92061 A21 2.08375 0.00131 -0.01250 -0.00019 -0.01270 2.07105 A22 1.93655 0.00023 0.00186 0.00007 0.00181 1.93835 A23 1.53896 -0.00001 0.00619 0.00038 0.00671 1.54568 A24 1.85224 -0.01248 -0.00155 -0.00022 -0.00197 1.85027 A25 1.96442 0.00277 0.00050 -0.00037 0.00016 1.96458 A26 1.96877 -0.00650 0.00133 0.00038 0.00176 1.97053 A27 1.88775 0.00054 -0.00268 0.00062 -0.00200 1.88575 A28 1.88385 -0.00157 0.00060 -0.00038 0.00023 1.88407 A29 2.03837 -0.00011 0.00017 -0.00031 -0.00014 2.03823 A30 2.03529 -0.00001 0.00005 0.00016 0.00021 2.03550 A31 1.95459 0.00009 0.00041 0.00028 0.00069 1.95528 D1 -0.00618 0.00009 -0.00006 0.00046 0.00040 -0.00578 D2 3.12802 0.00004 -0.00121 0.00066 -0.00054 3.12748 D3 -3.13747 0.00019 0.00205 0.00030 0.00236 -3.13510 D4 -0.00327 0.00014 0.00091 0.00050 0.00142 -0.00185 D5 0.00857 -0.00003 0.00095 -0.00046 0.00049 0.00906 D6 -3.13693 0.00000 0.00039 -0.00037 0.00003 -3.13690 D7 3.14006 -0.00016 -0.00113 -0.00031 -0.00145 3.13860 D8 -0.00544 -0.00012 -0.00169 -0.00022 -0.00192 -0.00736 D9 2.12253 -0.00006 0.02150 0.00044 0.02193 2.14446 D10 -1.78292 -0.00006 0.02246 0.00071 0.02317 -1.75975 D11 -1.00871 0.00005 0.02363 0.00028 0.02391 -0.98480 D12 1.36902 0.00005 0.02459 0.00055 0.02515 1.39418 D13 -0.00036 -0.00010 -0.00080 -0.00017 -0.00097 -0.00133 D14 -3.13995 -0.00006 -0.00059 -0.00008 -0.00067 -3.14062 D15 -3.13480 -0.00001 0.00032 -0.00036 -0.00004 -3.13484 D16 0.00881 0.00003 0.00052 -0.00027 0.00026 0.00906 D17 -0.17042 0.00561 -0.02390 -0.00160 -0.02550 -0.19592 D18 1.89122 -0.00002 -0.02785 -0.00119 -0.02906 1.86216 D19 -2.25509 -0.00492 -0.02567 -0.00169 -0.02730 -2.28238 D20 2.96383 0.00555 -0.02503 -0.00140 -0.02644 2.93739 D21 -1.25771 -0.00008 -0.02899 -0.00099 -0.03000 -1.28771 D22 0.87917 -0.00498 -0.02680 -0.00149 -0.02824 0.85093 D23 0.00467 0.00003 0.00078 -0.00013 0.00065 0.00531 D24 -3.13813 0.00003 0.00058 0.00002 0.00059 -3.13754 D25 -3.13894 0.00000 0.00057 -0.00022 0.00035 -3.13859 D26 0.00145 -0.00001 0.00037 -0.00007 0.00030 0.00175 D27 -0.00233 0.00004 0.00012 0.00013 0.00025 -0.00208 D28 3.13877 0.00000 0.00002 0.00041 0.00043 3.13920 D29 3.14047 0.00004 0.00032 -0.00002 0.00030 3.14077 D30 -0.00161 0.00000 0.00022 0.00026 0.00048 -0.00113 D31 -0.00435 -0.00003 -0.00099 0.00017 -0.00082 -0.00517 D32 3.14118 -0.00007 -0.00042 0.00007 -0.00036 3.14082 D33 3.13773 0.00000 -0.00089 -0.00011 -0.00100 3.13673 D34 0.00007 -0.00003 -0.00033 -0.00020 -0.00053 -0.00046 D35 2.11063 -0.00132 0.02499 0.00148 0.02648 2.13711 D36 -0.00118 0.00206 0.02671 0.00171 0.02844 0.02726 D37 -1.74512 -0.00177 0.02556 0.00160 0.02713 -1.71799 D38 2.42625 0.00162 0.02728 0.00183 0.02909 2.45534 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.079800 0.001800 NO RMS Displacement 0.020986 0.001200 NO Predicted change in Energy=-5.539404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682235 -0.720548 0.090587 2 6 0 -0.678993 0.695973 0.102898 3 6 0 -1.897913 1.390340 0.045509 4 6 0 -3.109017 0.700285 -0.024942 5 6 0 -3.115158 -0.697947 -0.032421 6 6 0 -1.910870 -1.400003 0.028024 7 1 0 -1.898236 2.479506 0.053903 8 1 0 -4.046762 1.250902 -0.072761 9 1 0 -4.058450 -1.239266 -0.085057 10 1 0 -1.916773 -2.489525 0.022865 11 16 0 1.967695 0.196615 0.620697 12 8 0 2.989648 0.223725 -0.377478 13 8 0 2.255752 0.208869 2.018507 14 6 0 0.582602 1.473118 0.185653 15 1 0 0.847340 1.951059 -0.769173 16 1 0 0.554161 2.253565 0.958556 17 6 0 0.565365 -1.485559 0.156994 18 1 0 0.660083 -2.193735 0.968738 19 1 0 0.939304 -1.885773 -0.776685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416579 0.000000 3 C 2.436340 1.403996 0.000000 4 C 2.814496 2.433389 1.395676 0.000000 5 C 2.436136 2.810023 2.418408 1.398266 0.000000 6 C 1.405389 2.432333 2.790427 2.418588 1.395294 7 H 3.423500 2.161005 1.089199 2.153564 3.403610 8 H 3.902991 3.417700 2.156613 1.088499 2.160446 9 H 3.420343 3.898873 3.405847 2.160300 1.088851 10 H 2.158228 3.418465 3.879977 3.405675 2.156139 11 S 2.853828 2.742705 4.086410 5.142329 5.202134 12 O 3.820138 3.729973 5.042634 6.127406 6.183623 13 O 3.634894 3.538298 4.747792 5.761764 5.820248 14 C 2.533973 1.484056 2.485850 3.777522 4.293543 15 H 3.196291 2.159963 2.917967 4.215576 4.823011 16 H 3.335775 2.163079 2.755265 4.098637 4.812210 17 C 1.464976 2.512057 3.788266 4.279263 3.768615 18 H 2.177899 3.300487 4.499031 4.854778 4.182361 19 H 2.176992 3.171429 4.411203 4.862275 4.289932 6 7 8 9 10 6 C 0.000000 7 H 3.879616 0.000000 8 H 3.405801 2.478241 0.000000 9 H 2.156553 4.302918 2.490226 0.000000 10 H 1.089551 4.969163 4.305437 2.482252 0.000000 11 S 4.236003 4.525292 6.145413 6.234924 4.760446 12 O 5.178417 5.400559 7.117514 7.204272 5.620940 13 O 4.889911 5.125531 6.721675 6.811110 5.354800 14 C 3.807502 2.680435 4.641893 5.382349 4.687848 15 H 4.412807 2.914601 4.992739 5.891771 5.290221 16 H 4.504534 2.623680 4.820523 5.879216 5.429359 17 C 2.481067 4.669228 5.367747 4.636692 2.680848 18 H 2.850395 5.405654 5.924915 4.928088 2.760861 19 H 3.001170 5.272301 5.932544 5.086636 3.026710 11 12 13 14 15 11 S 0.000000 12 O 1.428802 0.000000 13 O 1.427235 2.505907 0.000000 14 C 1.933185 2.769831 2.785159 0.000000 15 H 2.503000 2.779674 3.576312 1.100094 0.000000 16 H 2.518585 3.440470 2.863510 1.098766 1.778345 17 C 2.238584 3.014044 3.032116 2.958865 3.570383 18 H 2.746772 3.617082 3.069312 3.750338 4.498301 19 H 2.710462 2.968713 3.732782 3.512189 3.837941 16 17 18 19 16 H 0.000000 17 C 3.824091 0.000000 18 H 4.448573 1.081394 0.000000 19 H 4.504833 1.082478 1.794243 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778849 0.756572 -0.102901 2 6 0 0.700283 -0.657749 -0.117602 3 6 0 1.878454 -1.416267 -0.029450 4 6 0 3.122669 -0.791906 0.070625 5 6 0 3.202523 0.603941 0.090150 6 6 0 2.038841 1.369308 0.007068 7 1 0 1.820971 -2.503881 -0.041450 8 1 0 4.028687 -1.391807 0.134499 9 1 0 4.171513 1.094060 0.170384 10 1 0 2.102084 2.456904 0.023090 11 16 0 -1.961718 -0.022179 0.061936 12 8 0 -2.844728 0.017734 -1.060639 13 8 0 -2.429914 -0.035285 1.410128 14 6 0 -0.600062 -1.366482 -0.213653 15 1 0 -0.762493 -1.818150 -1.203511 16 1 0 -0.713369 -2.156363 0.541686 17 6 0 -0.425214 1.587069 -0.184511 18 1 0 -0.588022 2.289733 0.621200 19 1 0 -0.652802 2.017865 -1.151143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3948231 0.6342551 0.5627059 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 335.5901353883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000689 -0.001276 0.000006 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429765088322E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9987 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 -0.000011074 0.000000774 -0.000009794 2 6 -0.000026587 0.000027524 0.000037812 3 6 -0.000055981 -0.000039686 0.000003514 4 6 0.000058646 0.000019562 -0.000007812 5 6 0.000052585 -0.000015630 0.000007848 6 6 -0.000055198 0.000007319 -0.000006238 7 1 0.000008644 -0.000008975 0.000007725 8 1 -0.000002055 -0.000006051 0.000009183 9 1 -0.000002542 0.000006966 -0.000005368 10 1 0.000002400 0.000014114 -0.000005334 11 16 -0.088685435 -0.027786440 -0.028788115 12 8 -0.000093749 -0.000014342 0.000120213 13 8 -0.000003365 -0.000021586 -0.000049144 14 6 0.037123701 -0.034172737 0.011654973 15 1 -0.000026901 0.000002839 -0.000004522 16 1 0.000007980 -0.000016358 -0.000052869 17 6 0.051724931 0.061968576 0.017035612 18 1 -0.000015759 0.000007330 0.000030719 19 1 -0.000000240 0.000026799 0.000021596 ------------------------------------------------------------------- Cartesian Forces: Max 0.088685435 RMS 0.018235096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080584618 RMS 0.009955038 Search for a local minimum. Step number 16 out of a maximum of 100 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 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.41D-06 DEPred=-5.54D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.4000D+00 3.0307D-01 Trust test= 9.77D-01 RLast= 1.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00066 0.00905 0.01489 0.01681 0.02096 Eigenvalues --- 0.02101 0.02103 0.02108 0.02123 0.02152 Eigenvalues --- 0.03586 0.03915 0.05384 0.06027 0.07712 Eigenvalues --- 0.07976 0.09763 0.13512 0.15576 0.15986 Eigenvalues --- 0.16000 0.16008 0.16023 0.16233 0.19094 Eigenvalues --- 0.21530 0.22002 0.22723 0.24077 0.25250 Eigenvalues --- 0.27742 0.31596 0.32482 0.32635 0.34766 Eigenvalues --- 0.34861 0.34892 0.34997 0.35293 0.36394 Eigenvalues --- 0.37401 0.41751 0.44514 0.45624 0.46178 Eigenvalues --- 0.49828 0.55491 0.93369 1.005601000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.82182745D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.69808 -0.79677 -0.28618 0.97366 -0.58879 Iteration 1 RMS(Cart)= 0.01157723 RMS(Int)= 0.00006819 Iteration 2 RMS(Cart)= 0.00007410 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67695 -0.00199 0.00010 0.00004 0.00011 2.67706 R2 2.65580 -0.00018 -0.00001 0.00000 -0.00001 2.65579 R3 2.76840 0.00031 -0.00016 0.00007 -0.00008 2.76832 R4 2.65317 -0.00035 -0.00001 -0.00011 -0.00012 2.65304 R5 2.80446 -0.00180 -0.00013 0.00002 -0.00014 2.80433 R6 2.63745 0.00013 0.00005 -0.00021 -0.00016 2.63728 R7 2.05829 -0.00001 -0.00002 -0.00003 -0.00005 2.05824 R8 2.64234 0.00052 0.00010 -0.00010 0.00001 2.64235 R9 2.05696 0.00000 0.00004 -0.00004 0.00000 2.05696 R10 2.63672 0.00028 0.00002 -0.00016 -0.00013 2.63659 R11 2.05763 0.00000 0.00003 -0.00002 0.00000 2.05764 R12 2.05895 -0.00001 -0.00006 -0.00002 -0.00007 2.05888 R13 2.70004 -0.00015 -0.00009 -0.00006 -0.00015 2.69989 R14 2.69708 -0.00005 -0.00023 0.00000 -0.00023 2.69685 R15 3.65319 -0.04385 0.00000 0.00000 0.00000 3.65319 R16 4.75944 -0.00864 0.00087 0.00038 0.00128 4.76072 R17 4.23031 -0.08058 0.00000 0.00000 0.00000 4.23031 R18 2.07888 0.00000 -0.00003 0.00010 0.00007 2.07894 R19 2.07637 0.00584 -0.00053 0.00011 -0.00043 2.07593 R20 2.04354 0.00002 -0.00009 0.00005 -0.00004 2.04350 R21 2.04559 -0.00003 -0.00011 -0.00002 -0.00013 2.04546 A1 2.07811 0.00023 0.00008 -0.00005 0.00002 2.07814 A2 2.11745 -0.00273 -0.00066 -0.00002 -0.00072 2.11673 A3 2.08755 0.00250 0.00057 0.00007 0.00068 2.08823 A4 2.08541 0.00117 0.00008 -0.00001 0.00008 2.08549 A5 2.12477 -0.00486 -0.00102 0.00004 -0.00104 2.12373 A6 2.07297 0.00368 0.00093 -0.00002 0.00096 2.07393 A7 2.10703 -0.00091 -0.00015 0.00003 -0.00013 2.10690 A8 2.08805 0.00044 0.00003 -0.00004 0.00000 2.08805 A9 2.08810 0.00046 0.00012 0.00001 0.00013 2.08824 A10 2.09265 -0.00001 0.00006 0.00003 0.00008 2.09274 A11 2.09403 0.00001 0.00002 0.00000 0.00002 2.09405 A12 2.09650 0.00000 -0.00007 -0.00003 -0.00010 2.09640 A13 2.09339 0.00013 0.00008 0.00002 0.00010 2.09349 A14 2.09578 -0.00007 -0.00009 -0.00004 -0.00013 2.09565 A15 2.09402 -0.00006 0.00001 0.00002 0.00002 2.09404 A16 2.10973 -0.00062 -0.00015 0.00000 -0.00016 2.10957 A17 2.08105 0.00031 0.00009 -0.00001 0.00008 2.08113 A18 2.09239 0.00031 0.00005 0.00002 0.00008 2.09247 A19 2.14086 0.00023 0.00010 -0.00015 -0.00004 2.14082 A20 1.92061 -0.00102 -0.00049 0.00014 -0.00033 1.92028 A21 2.07105 0.00137 -0.00663 -0.00001 -0.00664 2.06441 A22 1.93835 0.00027 0.00095 0.00007 0.00098 1.93933 A23 1.54568 -0.00005 0.00365 0.00016 0.00386 1.54953 A24 1.85027 -0.01241 -0.00107 -0.00010 -0.00122 1.84905 A25 1.96458 0.00272 -0.00002 -0.00018 -0.00018 1.96440 A26 1.97053 -0.00645 0.00098 0.00002 0.00102 1.97155 A27 1.88575 0.00053 -0.00075 0.00020 -0.00053 1.88523 A28 1.88407 -0.00157 -0.00002 -0.00014 -0.00016 1.88391 A29 2.03823 -0.00004 0.00001 -0.00003 -0.00001 2.03821 A30 2.03550 0.00002 0.00019 0.00013 0.00031 2.03581 A31 1.95528 0.00002 0.00040 -0.00005 0.00035 1.95563 D1 -0.00578 0.00010 0.00016 0.00012 0.00027 -0.00550 D2 3.12748 0.00004 -0.00026 0.00023 -0.00003 3.12745 D3 -3.13510 0.00021 0.00107 0.00066 0.00173 -3.13337 D4 -0.00185 0.00015 0.00065 0.00077 0.00142 -0.00042 D5 0.00906 -0.00003 0.00024 0.00000 0.00024 0.00930 D6 -3.13690 0.00001 -0.00003 0.00007 0.00005 -3.13685 D7 3.13860 -0.00018 -0.00067 -0.00053 -0.00121 3.13740 D8 -0.00736 -0.00014 -0.00093 -0.00046 -0.00140 -0.00876 D9 2.14446 -0.00007 0.01216 -0.00072 0.01145 2.15591 D10 -1.75975 -0.00005 0.01308 -0.00067 0.01241 -1.74734 D11 -0.98480 0.00006 0.01309 -0.00017 0.01291 -0.97189 D12 1.39418 0.00008 0.01400 -0.00013 0.01388 1.40805 D13 -0.00133 -0.00010 -0.00042 -0.00011 -0.00054 -0.00187 D14 -3.14062 -0.00006 -0.00019 -0.00028 -0.00048 -3.14109 D15 -3.13484 0.00000 -0.00001 -0.00022 -0.00023 -3.13507 D16 0.00906 0.00004 0.00022 -0.00039 -0.00017 0.00890 D17 -0.19592 0.00564 -0.01381 -0.00056 -0.01437 -0.21030 D18 1.86216 0.00004 -0.01539 -0.00047 -0.01587 1.84629 D19 -2.28238 -0.00487 -0.01469 -0.00078 -0.01545 -2.29783 D20 2.93739 0.00557 -0.01423 -0.00044 -0.01468 2.92271 D21 -1.28771 -0.00003 -0.01581 -0.00036 -0.01618 -1.30389 D22 0.85093 -0.00495 -0.01511 -0.00067 -0.01576 0.83517 D23 0.00531 0.00003 0.00030 -0.00001 0.00029 0.00560 D24 -3.13754 0.00003 0.00037 -0.00035 0.00002 -3.13752 D25 -3.13859 -0.00001 0.00007 0.00016 0.00023 -3.13836 D26 0.00175 -0.00001 0.00014 -0.00019 -0.00005 0.00170 D27 -0.00208 0.00004 0.00010 0.00013 0.00023 -0.00185 D28 3.13920 -0.00001 0.00028 -0.00019 0.00009 3.13929 D29 3.14077 0.00004 0.00003 0.00047 0.00050 3.14127 D30 -0.00113 -0.00001 0.00021 0.00015 0.00036 -0.00077 D31 -0.00517 -0.00004 -0.00037 -0.00012 -0.00049 -0.00566 D32 3.14082 -0.00008 -0.00010 -0.00020 -0.00030 3.14052 D33 3.13673 0.00001 -0.00055 0.00020 -0.00035 3.13638 D34 -0.00046 -0.00003 -0.00028 0.00012 -0.00016 -0.00063 D35 2.13711 -0.00132 0.01436 0.00022 0.01458 2.15169 D36 0.02726 0.00204 0.01537 0.00038 0.01575 0.04300 D37 -1.71799 -0.00174 0.01497 0.00022 0.01518 -1.70282 D38 2.45534 0.00162 0.01597 0.00037 0.01634 2.47168 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.044618 0.001800 NO RMS Displacement 0.011588 0.001200 NO Predicted change in Energy=-1.942884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681728 -0.720439 0.086064 2 6 0 -0.678595 0.696137 0.098931 3 6 0 -1.897736 1.390448 0.047447 4 6 0 -3.108930 0.700264 -0.018339 5 6 0 -3.114973 -0.697971 -0.026663 6 6 0 -1.910524 -1.400040 0.028554 7 1 0 -1.898079 2.479582 0.056737 8 1 0 -4.046985 1.250725 -0.061624 9 1 0 -4.058495 -1.239227 -0.075763 10 1 0 -1.916391 -2.489523 0.023024 11 16 0 1.963895 0.196692 0.631114 12 8 0 2.998467 0.223496 -0.353867 13 8 0 2.234094 0.209115 2.032361 14 6 0 0.584002 1.472042 0.176602 15 1 0 0.853249 1.936967 -0.783417 16 1 0 0.555095 2.262405 0.939015 17 6 0 0.566648 -1.484424 0.148610 18 1 0 0.659790 -2.200629 0.953436 19 1 0 0.944737 -1.874019 -0.787808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416639 0.000000 3 C 2.436393 1.403931 0.000000 4 C 2.814358 2.433166 1.395591 0.000000 5 C 2.435959 2.809849 2.418399 1.398273 0.000000 6 C 1.405384 2.432398 2.790581 2.418605 1.395223 7 H 3.423523 2.160925 1.089174 2.153548 3.403620 8 H 3.902852 3.417513 2.156546 1.088498 2.160389 9 H 3.420217 3.898702 3.405767 2.160231 1.088854 10 H 2.158246 3.418528 3.880093 3.405672 2.156090 11 S 2.852636 2.741426 4.083860 5.138962 5.198845 12 O 3.824707 3.734863 5.049320 6.135159 6.191148 13 O 3.626867 3.529745 4.733651 5.744084 5.803008 14 C 2.533228 1.483985 2.486435 3.777749 4.293330 15 H 3.189664 2.159802 2.925224 4.220621 4.823107 16 H 3.339852 2.163544 2.751650 4.096570 4.813082 17 C 1.464933 2.511563 3.787917 4.279090 3.768762 18 H 2.177835 3.303438 4.500843 4.854150 4.179403 19 H 2.177105 3.166578 4.408406 4.863253 4.294610 6 7 8 9 10 6 C 0.000000 7 H 3.879744 0.000000 8 H 3.405752 2.478285 0.000000 9 H 2.156506 4.302847 2.490018 0.000000 10 H 1.089513 4.969253 4.305351 2.482258 0.000000 11 S 4.233646 4.522869 6.141787 6.231430 4.758376 12 O 5.184622 5.406910 7.125938 7.212323 5.626575 13 O 4.876729 5.112042 6.702363 6.792537 5.342903 14 C 3.807024 2.681460 4.642388 5.382141 4.687169 15 H 4.408328 2.927473 5.000421 5.891877 5.283471 16 H 4.507961 2.616036 4.817044 5.880171 5.433976 17 C 2.481515 4.668690 5.367574 4.637069 2.681694 18 H 2.846553 5.408432 5.924180 4.923997 2.754239 19 H 3.007262 5.267704 5.933688 5.093358 3.036832 11 12 13 14 15 11 S 0.000000 12 O 1.428721 0.000000 13 O 1.427114 2.505705 0.000000 14 C 1.933185 2.769459 2.785971 0.000000 15 H 2.502596 2.778930 3.580616 1.100129 0.000000 16 H 2.519264 3.434932 2.868875 1.098537 1.778083 17 C 2.238584 3.013837 3.032650 2.956650 3.557630 18 H 2.748041 3.613147 3.073984 3.754694 4.491523 19 H 2.709219 2.967436 3.735671 3.500905 3.812086 16 17 18 19 16 H 0.000000 17 C 3.829308 0.000000 18 H 4.464285 1.081374 0.000000 19 H 4.499304 1.082411 1.794380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778246 0.756769 -0.110022 2 6 0 0.699637 -0.657600 -0.125724 3 6 0 1.877098 -1.416319 -0.031093 4 6 0 3.120717 -0.792081 0.075735 5 6 0 3.200653 0.603758 0.095958 6 6 0 2.037649 1.369378 0.007102 7 1 0 1.819463 -2.503897 -0.043404 8 1 0 4.026339 -1.392027 0.144588 9 1 0 4.169339 1.093609 0.181377 10 1 0 2.100955 2.456920 0.023958 11 16 0 -1.960265 -0.022366 0.066151 12 8 0 -2.856164 0.019598 -1.045986 13 8 0 -2.412832 -0.038026 1.419514 14 6 0 -0.600898 -1.364788 -0.229191 15 1 0 -0.765295 -1.802107 -1.225188 16 1 0 -0.713820 -2.165239 0.514658 17 6 0 -0.425981 1.586498 -0.196132 18 1 0 -0.586801 2.296351 0.603627 19 1 0 -0.656703 2.007973 -1.166049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3937401 0.6348280 0.5633375 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 335.6302211737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000467 -0.000712 -0.000002 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429783881529E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9987 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 0.000019455 -0.000021997 0.000006986 2 6 0.000016381 0.000007697 0.000030701 3 6 -0.000015428 0.000014524 0.000004422 4 6 -0.000009515 0.000027554 0.000001760 5 6 0.000000277 -0.000030452 0.000005328 6 6 -0.000015293 -0.000007544 -0.000004730 7 1 0.000003124 0.000006041 0.000000984 8 1 -0.000006841 -0.000000671 -0.000000723 9 1 -0.000005925 0.000000254 -0.000005059 10 1 0.000005162 -0.000001791 -0.000004860 11 16 -0.088257261 -0.027768423 -0.029930156 12 8 -0.000023319 -0.000011372 0.000040602 13 8 0.000006152 -0.000006706 0.000011397 14 6 0.036891539 -0.034089695 0.012109934 15 1 -0.000010958 0.000008179 -0.000002987 16 1 -0.000006953 0.000012592 -0.000003695 17 6 0.051405797 0.061863559 0.017726459 18 1 -0.000001514 -0.000001893 0.000005870 19 1 0.000005120 0.000000144 0.000007767 ------------------------------------------------------------------- Cartesian Forces: Max 0.088257261 RMS 0.018214067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080438352 RMS 0.009936221 Search for a local minimum. Step number 17 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.88D-06 DEPred=-1.94D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 2.4000D+00 1.6713D-01 Trust test= 9.67D-01 RLast= 5.57D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00074 0.00837 0.01487 0.01683 0.02089 Eigenvalues --- 0.02095 0.02101 0.02107 0.02123 0.02155 Eigenvalues --- 0.03628 0.03843 0.05360 0.05906 0.07655 Eigenvalues --- 0.08054 0.09764 0.13719 0.15117 0.15986 Eigenvalues --- 0.16000 0.16009 0.16017 0.16166 0.19182 Eigenvalues --- 0.21576 0.22002 0.22750 0.24056 0.25121 Eigenvalues --- 0.27839 0.31398 0.32454 0.32603 0.34551 Eigenvalues --- 0.34850 0.34883 0.34998 0.35214 0.36150 Eigenvalues --- 0.36879 0.41756 0.44526 0.45586 0.46193 Eigenvalues --- 0.49969 0.55817 0.92615 0.977981000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.81023240D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40335 -0.19784 -0.41076 0.41074 -0.20549 Iteration 1 RMS(Cart)= 0.00643364 RMS(Int)= 0.00002185 Iteration 2 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67706 -0.00196 0.00012 -0.00002 0.00008 2.67714 R2 2.65579 -0.00017 0.00003 0.00000 0.00002 2.65581 R3 2.76832 0.00028 -0.00008 -0.00003 -0.00011 2.76821 R4 2.65304 -0.00030 0.00000 0.00002 0.00002 2.65306 R5 2.80433 -0.00180 -0.00004 -0.00003 -0.00008 2.80424 R6 2.63728 0.00021 -0.00003 0.00004 0.00001 2.63730 R7 2.05824 0.00001 -0.00001 0.00002 0.00001 2.05825 R8 2.64235 0.00056 0.00006 0.00005 0.00011 2.64247 R9 2.05696 0.00001 0.00001 0.00001 0.00002 2.05698 R10 2.63659 0.00035 -0.00002 0.00001 -0.00001 2.63658 R11 2.05764 0.00001 0.00001 0.00001 0.00002 2.05766 R12 2.05888 0.00000 -0.00003 0.00002 -0.00001 2.05887 R13 2.69989 -0.00005 -0.00005 -0.00001 -0.00006 2.69983 R14 2.69685 0.00001 -0.00011 0.00004 -0.00007 2.69678 R15 3.65319 -0.04376 0.00000 0.00000 0.00000 3.65319 R16 4.76072 -0.00860 0.00082 -0.00002 0.00082 4.76154 R17 4.23031 -0.08044 0.00000 0.00000 0.00000 4.23031 R18 2.07894 0.00000 0.00004 0.00001 0.00004 2.07899 R19 2.07593 0.00587 -0.00019 0.00009 -0.00011 2.07582 R20 2.04350 0.00001 -0.00003 0.00001 -0.00002 2.04348 R21 2.04546 0.00000 -0.00005 0.00002 -0.00004 2.04542 A1 2.07814 0.00024 0.00001 0.00001 0.00002 2.07815 A2 2.11673 -0.00272 -0.00040 -0.00004 -0.00045 2.11628 A3 2.08823 0.00248 0.00038 0.00003 0.00043 2.08866 A4 2.08549 0.00117 0.00004 0.00001 0.00006 2.08556 A5 2.12373 -0.00483 -0.00056 0.00000 -0.00060 2.12313 A6 2.07393 0.00366 0.00052 -0.00001 0.00053 2.07446 A7 2.10690 -0.00091 -0.00007 -0.00001 -0.00008 2.10682 A8 2.08805 0.00045 0.00000 0.00000 0.00001 2.08805 A9 2.08824 0.00046 0.00007 0.00001 0.00008 2.08831 A10 2.09274 -0.00003 0.00004 -0.00001 0.00002 2.09276 A11 2.09405 0.00002 0.00001 0.00002 0.00004 2.09409 A12 2.09640 0.00001 -0.00005 -0.00001 -0.00006 2.09633 A13 2.09349 0.00013 0.00006 -0.00001 0.00005 2.09354 A14 2.09565 -0.00007 -0.00007 -0.00001 -0.00007 2.09558 A15 2.09404 -0.00006 0.00001 0.00001 0.00002 2.09406 A16 2.10957 -0.00060 -0.00008 0.00001 -0.00007 2.10950 A17 2.08113 0.00030 0.00004 -0.00004 0.00000 2.08113 A18 2.09247 0.00031 0.00004 0.00003 0.00007 2.09254 A19 2.14082 0.00024 -0.00011 0.00005 -0.00005 2.14077 A20 1.92028 -0.00104 -0.00010 0.00007 -0.00003 1.92025 A21 2.06441 0.00137 -0.00361 0.00012 -0.00349 2.06092 A22 1.93933 0.00027 0.00051 -0.00001 0.00048 1.93981 A23 1.54953 -0.00009 0.00210 -0.00004 0.00208 1.55161 A24 1.84905 -0.01237 -0.00072 0.00002 -0.00072 1.84833 A25 1.96440 0.00272 -0.00009 0.00006 -0.00002 1.96438 A26 1.97155 -0.00644 0.00053 -0.00009 0.00045 1.97200 A27 1.88523 0.00049 -0.00020 0.00003 -0.00016 1.88507 A28 1.88391 -0.00156 -0.00017 0.00001 -0.00015 1.88376 A29 2.03821 -0.00001 0.00004 0.00004 0.00008 2.03829 A30 2.03581 0.00001 0.00017 0.00008 0.00025 2.03606 A31 1.95563 0.00000 0.00010 -0.00006 0.00004 1.95567 D1 -0.00550 0.00010 0.00006 0.00020 0.00027 -0.00524 D2 3.12745 0.00003 -0.00018 0.00032 0.00014 3.12759 D3 -3.13337 0.00021 0.00075 0.00007 0.00082 -3.13256 D4 -0.00042 0.00014 0.00051 0.00018 0.00069 0.00027 D5 0.00930 -0.00003 0.00015 -0.00015 0.00000 0.00930 D6 -3.13685 0.00001 0.00005 -0.00025 -0.00020 -3.13705 D7 3.13740 -0.00018 -0.00053 -0.00001 -0.00055 3.13685 D8 -0.00876 -0.00014 -0.00063 -0.00012 -0.00075 -0.00950 D9 2.15591 -0.00007 0.00663 -0.00008 0.00655 2.16245 D10 -1.74734 -0.00006 0.00706 -0.00003 0.00702 -1.74032 D11 -0.97189 0.00006 0.00732 -0.00021 0.00711 -0.96478 D12 1.40805 0.00007 0.00775 -0.00017 0.00758 1.41563 D13 -0.00187 -0.00011 -0.00022 -0.00011 -0.00032 -0.00219 D14 -3.14109 -0.00006 -0.00016 0.00003 -0.00014 -3.14123 D15 -3.13507 0.00000 0.00002 -0.00022 -0.00020 -3.13526 D16 0.00890 0.00005 0.00007 -0.00008 -0.00001 0.00888 D17 -0.21030 0.00566 -0.00791 -0.00007 -0.00799 -0.21828 D18 1.84629 0.00005 -0.00865 0.00001 -0.00864 1.83765 D19 -2.29783 -0.00484 -0.00853 0.00000 -0.00851 -2.30634 D20 2.92271 0.00558 -0.00815 0.00004 -0.00811 2.91460 D21 -1.30389 -0.00003 -0.00888 0.00013 -0.00876 -1.31265 D22 0.83517 -0.00492 -0.00876 0.00012 -0.00863 0.82654 D23 0.00560 0.00004 0.00016 -0.00005 0.00010 0.00571 D24 -3.13752 0.00004 0.00004 0.00017 0.00021 -3.13731 D25 -3.13836 -0.00001 0.00011 -0.00019 -0.00008 -3.13844 D26 0.00170 -0.00001 -0.00001 0.00004 0.00003 0.00173 D27 -0.00185 0.00004 0.00005 0.00011 0.00017 -0.00169 D28 3.13929 -0.00001 0.00002 0.00022 0.00024 3.13954 D29 3.14127 0.00004 0.00017 -0.00011 0.00006 3.14133 D30 -0.00077 -0.00001 0.00014 0.00000 0.00013 -0.00063 D31 -0.00566 -0.00004 -0.00021 -0.00001 -0.00022 -0.00588 D32 3.14052 -0.00008 -0.00011 0.00009 -0.00002 3.14050 D33 3.13638 0.00001 -0.00018 -0.00012 -0.00030 3.13608 D34 -0.00063 -0.00004 -0.00008 -0.00002 -0.00010 -0.00072 D35 2.15169 -0.00131 0.00813 -0.00001 0.00811 2.15981 D36 0.04300 0.00203 0.00873 -0.00011 0.00862 0.05163 D37 -1.70282 -0.00174 0.00837 0.00012 0.00849 -1.69433 D38 2.47168 0.00160 0.00897 0.00002 0.00899 2.48067 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.024920 0.001800 NO RMS Displacement 0.006438 0.001200 NO Predicted change in Energy=-5.891177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681447 -0.720399 0.083716 2 6 0 -0.678355 0.696218 0.096816 3 6 0 -1.897625 1.390553 0.048590 4 6 0 -3.108923 0.700290 -0.014581 5 6 0 -3.114905 -0.698003 -0.023392 6 6 0 -1.910337 -1.400081 0.028928 7 1 0 -1.897946 2.479689 0.058196 8 1 0 -4.047146 1.250659 -0.055558 9 1 0 -4.058546 -1.239234 -0.070687 10 1 0 -1.916132 -2.489555 0.023041 11 16 0 1.961747 0.196740 0.636848 12 8 0 3.003331 0.223177 -0.340680 13 8 0 2.221973 0.209371 2.039940 14 6 0 0.584814 1.471396 0.171539 15 1 0 0.856480 1.929181 -0.791251 16 1 0 0.555641 2.267222 0.928152 17 6 0 0.567365 -1.483742 0.143962 18 1 0 0.659805 -2.204484 0.944792 19 1 0 0.947750 -1.867395 -0.793956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416681 0.000000 3 C 2.436482 1.403940 0.000000 4 C 2.814366 2.433122 1.395598 0.000000 5 C 2.435916 2.809818 2.418474 1.398333 0.000000 6 C 1.405397 2.432460 2.790733 2.418689 1.395218 7 H 3.423607 2.160940 1.089178 2.153607 3.403729 8 H 3.902870 3.417510 2.156584 1.088508 2.160415 9 H 3.420208 3.898682 3.405817 2.160251 1.088865 10 H 2.158250 3.418580 3.880237 3.405771 2.156124 11 S 2.851942 2.740666 4.082400 5.137082 5.197006 12 O 3.827276 3.737644 5.053086 6.139513 6.195325 13 O 3.622310 3.524862 4.725649 5.734152 5.793352 14 C 2.532804 1.483941 2.486796 3.777953 4.293274 15 H 3.186073 2.159764 2.929258 4.223483 4.823235 16 H 3.342056 2.163775 2.749672 4.095491 4.813616 17 C 1.464873 2.511228 3.787724 4.279045 3.768886 18 H 2.177823 3.305118 4.501991 4.854010 4.177953 19 H 2.177198 3.163827 4.406844 4.863848 4.297256 6 7 8 9 10 6 C 0.000000 7 H 3.879900 0.000000 8 H 3.405806 2.478410 0.000000 9 H 2.156524 4.302928 2.489965 0.000000 10 H 1.089505 4.969402 4.305415 2.482342 0.000000 11 S 4.232309 4.521495 6.139786 6.229491 4.757194 12 O 5.188036 5.410496 7.130655 7.216762 5.629594 13 O 4.869342 5.104447 6.691580 6.782191 5.336291 14 C 3.806770 2.682088 4.642774 5.382098 4.686781 15 H 4.405900 2.934533 5.004717 5.891990 5.279743 16 H 4.509852 2.611906 4.815261 5.880785 5.436527 17 C 2.481782 4.668394 5.367539 4.637339 2.682171 18 H 2.844556 5.410140 5.924027 4.921965 2.750699 19 H 3.010678 5.265101 5.934347 5.097126 3.042431 11 12 13 14 15 11 S 0.000000 12 O 1.428690 0.000000 13 O 1.427076 2.505606 0.000000 14 C 1.933185 2.769412 2.786381 0.000000 15 H 2.502485 2.778926 3.583010 1.100152 0.000000 16 H 2.519700 3.432090 2.871843 1.098478 1.777956 17 C 2.238584 3.013699 3.033001 2.955319 3.550529 18 H 2.748775 3.610829 3.076754 3.757078 4.487729 19 H 2.708514 2.966710 3.737322 3.494486 3.797674 16 17 18 19 16 H 0.000000 17 C 3.832078 0.000000 18 H 4.472950 1.081361 0.000000 19 H 4.496050 1.082392 1.794376 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777876 0.756911 -0.113820 2 6 0 0.699245 -0.657491 -0.130212 3 6 0 1.876321 -1.416376 -0.032058 4 6 0 3.119649 -0.792201 0.078550 5 6 0 3.199618 0.603691 0.099197 6 6 0 2.036959 1.369453 0.007191 7 1 0 1.818599 -2.503949 -0.044767 8 1 0 4.025077 -1.392164 0.149917 9 1 0 4.168142 1.093406 0.187336 10 1 0 2.100260 2.456982 0.024396 11 16 0 -1.959433 -0.022503 0.068465 12 8 0 -2.862534 0.020821 -1.037739 13 8 0 -2.403240 -0.039762 1.424667 14 6 0 -0.601382 -1.363782 -0.237921 15 1 0 -0.766817 -1.793183 -1.237211 16 1 0 -0.714052 -2.170081 0.499536 17 6 0 -0.426434 1.586141 -0.202530 18 1 0 -0.586282 2.300050 0.593789 19 1 0 -0.658914 2.002435 -1.174243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3930741 0.6351465 0.5636914 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 335.6506095997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 -0.000399 -0.000003 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429789606362E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9987 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 0.000006672 -0.000015541 -0.000004432 2 6 -0.000004643 0.000009791 0.000022037 3 6 -0.000010441 -0.000003119 -0.000001067 4 6 0.000007034 0.000004166 -0.000004402 5 6 0.000007095 -0.000002744 0.000001352 6 6 -0.000013634 0.000006528 -0.000001747 7 1 -0.000000755 -0.000000732 0.000002504 8 1 0.000001492 -0.000002412 0.000003109 9 1 0.000000564 0.000001858 0.000000578 10 1 0.000001270 -0.000001768 -0.000000107 11 16 -0.088000456 -0.027758014 -0.030541801 12 8 0.000001092 -0.000002920 0.000004846 13 8 0.000006813 0.000001145 0.000019219 14 6 0.036754556 -0.034012402 0.012385436 15 1 -0.000001313 0.000000814 0.000002691 16 1 -0.000007337 0.000007947 0.000004208 17 6 0.051248358 0.061777321 0.018107895 18 1 0.000002175 -0.000003037 -0.000001763 19 1 0.000001457 -0.000006880 0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.088000456 RMS 0.018199315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080351873 RMS 0.009925313 Search for a local minimum. Step number 18 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.72D-07 DEPred=-5.89D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 3.07D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00078 0.00785 0.01492 0.01682 0.02081 Eigenvalues --- 0.02094 0.02101 0.02107 0.02124 0.02159 Eigenvalues --- 0.03615 0.03799 0.05379 0.05906 0.07681 Eigenvalues --- 0.08208 0.09756 0.13866 0.15021 0.15985 Eigenvalues --- 0.16001 0.16008 0.16028 0.16115 0.19335 Eigenvalues --- 0.21591 0.22003 0.22766 0.24011 0.24980 Eigenvalues --- 0.27791 0.31196 0.32431 0.32583 0.34095 Eigenvalues --- 0.34860 0.34885 0.35000 0.35114 0.35989 Eigenvalues --- 0.36851 0.41762 0.44534 0.45517 0.46195 Eigenvalues --- 0.50154 0.55650 0.91650 0.966991000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.80378003D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31391 -0.19681 -0.15721 0.08718 -0.04706 Iteration 1 RMS(Cart)= 0.00362997 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67714 -0.00197 0.00004 0.00004 0.00006 2.67720 R2 2.65581 -0.00018 0.00000 0.00001 0.00001 2.65582 R3 2.76821 0.00029 -0.00004 -0.00002 -0.00006 2.76815 R4 2.65306 -0.00033 -0.00002 0.00001 -0.00001 2.65305 R5 2.80424 -0.00179 -0.00005 0.00002 -0.00004 2.80420 R6 2.63730 0.00018 -0.00002 -0.00001 -0.00003 2.63727 R7 2.05825 0.00000 0.00000 0.00000 -0.00001 2.05824 R8 2.64247 0.00053 0.00003 -0.00001 0.00002 2.64249 R9 2.05698 0.00000 0.00000 -0.00001 -0.00001 2.05698 R10 2.63658 0.00033 -0.00002 -0.00001 -0.00003 2.63655 R11 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R12 2.05887 0.00000 -0.00001 0.00001 0.00000 2.05886 R13 2.69983 0.00000 -0.00002 0.00002 0.00000 2.69983 R14 2.69678 0.00002 -0.00005 0.00003 -0.00002 2.69676 R15 3.65319 -0.04371 0.00000 0.00000 0.00000 3.65319 R16 4.76154 -0.00859 0.00044 0.00007 0.00053 4.76207 R17 4.23031 -0.08035 0.00000 0.00000 0.00000 4.23031 R18 2.07899 0.00000 0.00003 -0.00003 0.00000 2.07898 R19 2.07582 0.00587 -0.00007 0.00004 -0.00004 2.07578 R20 2.04348 0.00000 -0.00002 -0.00001 -0.00002 2.04345 R21 2.04542 0.00000 -0.00002 0.00001 -0.00001 2.04542 A1 2.07815 0.00023 0.00001 -0.00001 -0.00001 2.07815 A2 2.11628 -0.00271 -0.00023 0.00001 -0.00024 2.11605 A3 2.08866 0.00248 0.00022 0.00000 0.00024 2.08890 A4 2.08556 0.00117 0.00003 -0.00001 0.00003 2.08559 A5 2.12313 -0.00481 -0.00031 0.00001 -0.00033 2.12280 A6 2.07446 0.00364 0.00028 0.00000 0.00030 2.07476 A7 2.10682 -0.00090 -0.00004 0.00000 -0.00005 2.10677 A8 2.08805 0.00045 0.00001 0.00001 0.00002 2.08807 A9 2.08831 0.00045 0.00004 -0.00001 0.00002 2.08834 A10 2.09276 -0.00002 0.00002 0.00000 0.00002 2.09278 A11 2.09409 0.00001 0.00001 0.00000 0.00001 2.09410 A12 2.09633 0.00001 -0.00003 -0.00001 -0.00003 2.09630 A13 2.09354 0.00013 0.00003 0.00000 0.00003 2.09357 A14 2.09558 -0.00006 -0.00003 -0.00001 -0.00004 2.09554 A15 2.09406 -0.00006 0.00001 0.00000 0.00001 2.09407 A16 2.10950 -0.00060 -0.00004 0.00001 -0.00004 2.10947 A17 2.08113 0.00030 0.00001 -0.00001 0.00000 2.08114 A18 2.09254 0.00030 0.00003 0.00000 0.00003 2.09257 A19 2.14077 0.00024 0.00000 -0.00007 -0.00007 2.14070 A20 1.92025 -0.00105 -0.00009 0.00004 -0.00004 1.92021 A21 2.06092 0.00136 -0.00200 0.00007 -0.00194 2.05899 A22 1.93981 0.00027 0.00029 -0.00005 0.00022 1.94003 A23 1.55161 -0.00010 0.00116 -0.00007 0.00110 1.55272 A24 1.84833 -0.01235 -0.00037 -0.00006 -0.00045 1.84788 A25 1.96438 0.00271 -0.00001 0.00006 0.00005 1.96443 A26 1.97200 -0.00643 0.00025 -0.00006 0.00021 1.97221 A27 1.88507 0.00046 -0.00016 0.00001 -0.00013 1.88493 A28 1.88376 -0.00155 -0.00005 -0.00001 -0.00006 1.88370 A29 2.03829 0.00000 0.00005 0.00002 0.00007 2.03836 A30 2.03606 0.00000 0.00011 0.00000 0.00011 2.03618 A31 1.95567 -0.00001 0.00004 -0.00011 -0.00007 1.95560 D1 -0.00524 0.00010 0.00008 -0.00006 0.00002 -0.00521 D2 3.12759 0.00002 -0.00002 -0.00015 -0.00017 3.12742 D3 -3.13256 0.00022 0.00045 0.00003 0.00048 -3.13207 D4 0.00027 0.00014 0.00035 -0.00006 0.00029 0.00056 D5 0.00930 -0.00003 0.00006 0.00002 0.00009 0.00939 D6 -3.13705 0.00002 -0.00003 0.00009 0.00006 -3.13699 D7 3.13685 -0.00019 -0.00030 -0.00007 -0.00037 3.13648 D8 -0.00950 -0.00014 -0.00040 0.00001 -0.00039 -0.00989 D9 2.16245 -0.00007 0.00367 0.00005 0.00372 2.16617 D10 -1.74032 -0.00007 0.00393 -0.00010 0.00383 -1.73649 D11 -0.96478 0.00007 0.00404 0.00014 0.00418 -0.96060 D12 1.41563 0.00007 0.00431 -0.00001 0.00429 1.41992 D13 -0.00219 -0.00011 -0.00015 0.00004 -0.00012 -0.00231 D14 -3.14123 -0.00007 -0.00009 -0.00006 -0.00015 -3.14138 D15 -3.13526 0.00001 -0.00006 0.00013 0.00007 -3.13519 D16 0.00888 0.00005 0.00001 0.00003 0.00004 0.00893 D17 -0.21828 0.00569 -0.00441 0.00002 -0.00439 -0.22267 D18 1.83765 0.00006 -0.00483 0.00003 -0.00480 1.83285 D19 -2.30634 -0.00482 -0.00471 0.00003 -0.00467 -2.31102 D20 2.91460 0.00560 -0.00450 -0.00007 -0.00458 2.91002 D21 -1.31265 -0.00003 -0.00493 -0.00006 -0.00499 -1.31764 D22 0.82654 -0.00491 -0.00481 -0.00006 -0.00486 0.82167 D23 0.00571 0.00004 0.00008 0.00002 0.00010 0.00581 D24 -3.13731 0.00003 0.00008 -0.00010 -0.00003 -3.13733 D25 -3.13844 0.00000 0.00001 0.00012 0.00013 -3.13831 D26 0.00173 -0.00001 0.00001 -0.00001 0.00000 0.00173 D27 -0.00169 0.00003 0.00007 -0.00006 0.00001 -0.00168 D28 3.13954 -0.00002 0.00006 -0.00010 -0.00004 3.13950 D29 3.14133 0.00004 0.00007 0.00006 0.00014 3.14147 D30 -0.00063 -0.00001 0.00007 0.00002 0.00009 -0.00054 D31 -0.00588 -0.00004 -0.00014 0.00004 -0.00010 -0.00598 D32 3.14050 -0.00009 -0.00004 -0.00004 -0.00008 3.14042 D33 3.13608 0.00001 -0.00014 0.00008 -0.00006 3.13602 D34 -0.00072 -0.00004 -0.00004 0.00001 -0.00003 -0.00076 D35 2.15981 -0.00131 0.00449 -0.00001 0.00449 2.16430 D36 0.05163 0.00203 0.00479 -0.00005 0.00474 0.05637 D37 -1.69433 -0.00175 0.00469 -0.00011 0.00457 -1.68976 D38 2.48067 0.00159 0.00499 -0.00016 0.00483 2.48550 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.014147 0.001800 NO RMS Displacement 0.003632 0.001200 NO Predicted change in Energy=-1.715235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681266 -0.720379 0.082259 2 6 0 -0.678204 0.696270 0.095492 3 6 0 -1.897541 1.390605 0.049084 4 6 0 -3.108876 0.700297 -0.012558 5 6 0 -3.114834 -0.698007 -0.021516 6 6 0 -1.910216 -1.400092 0.029137 7 1 0 -1.897880 2.479734 0.058937 8 1 0 -4.047189 1.250613 -0.052110 9 1 0 -4.058547 -1.239219 -0.067587 10 1 0 -1.915996 -2.489565 0.023212 11 16 0 1.960464 0.196752 0.640108 12 8 0 3.006001 0.223028 -0.333193 13 8 0 2.215095 0.209606 2.044215 14 6 0 0.585270 1.471054 0.168728 15 1 0 0.858444 1.924887 -0.795502 16 1 0 0.555835 2.269856 0.922156 17 6 0 0.567780 -1.483376 0.141252 18 1 0 0.659800 -2.206691 0.939791 19 1 0 0.949402 -1.863773 -0.797487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416714 0.000000 3 C 2.436530 1.403936 0.000000 4 C 2.814356 2.433075 1.395585 0.000000 5 C 2.435882 2.809780 2.418488 1.398345 0.000000 6 C 1.405400 2.432487 2.790797 2.418710 1.395204 7 H 3.423656 2.160946 1.089174 2.153606 3.403746 8 H 3.902858 3.417475 2.156577 1.088505 2.160403 9 H 3.420186 3.898645 3.405808 2.160238 1.088865 10 H 2.158255 3.418610 3.880299 3.405798 2.156129 11 S 2.851502 2.740200 4.081519 5.135927 5.195863 12 O 3.828649 3.739130 5.055106 6.141849 6.197585 13 O 3.619813 3.522150 4.721131 5.728504 5.787845 14 C 2.532581 1.483921 2.486994 3.778048 4.293226 15 H 3.184118 2.159782 2.931593 4.225192 4.823439 16 H 3.343255 2.163885 2.748526 4.094791 4.813786 17 C 1.464842 2.511062 3.787621 4.279005 3.768945 18 H 2.177830 3.306098 4.502654 4.853913 4.177093 19 H 2.177242 3.162331 4.405990 4.864174 4.298739 6 7 8 9 10 6 C 0.000000 7 H 3.879961 0.000000 8 H 3.405802 2.478427 0.000000 9 H 2.156516 4.302919 2.489906 0.000000 10 H 1.089504 4.969460 4.305413 2.482364 0.000000 11 S 4.231473 4.520684 6.138541 6.228270 4.756449 12 O 5.189893 5.412442 7.133191 7.219179 5.631273 13 O 4.865167 5.100134 6.685392 6.776236 5.332531 14 C 3.806628 2.682447 4.642956 5.382050 4.686578 15 H 4.404656 2.938578 5.007246 5.892218 5.277802 16 H 4.510811 2.609581 4.814134 5.880963 5.437843 17 C 2.481929 4.668244 5.367497 4.637470 2.682442 18 H 2.843392 5.411120 5.923898 4.920733 2.748611 19 H 3.012594 5.263700 5.934721 5.099252 3.045598 11 12 13 14 15 11 S 0.000000 12 O 1.428689 0.000000 13 O 1.427066 2.505550 0.000000 14 C 1.933185 2.769374 2.786580 0.000000 15 H 2.502374 2.778858 3.584227 1.100150 0.000000 16 H 2.519979 3.430556 2.873463 1.098455 1.777899 17 C 2.238584 3.013608 3.033332 2.954610 3.546584 18 H 2.749196 3.609526 3.078504 3.758445 4.485604 19 H 2.708264 2.966464 3.738469 3.491023 3.789753 16 17 18 19 16 H 0.000000 17 C 3.833629 0.000000 18 H 4.477789 1.081349 0.000000 19 H 4.494325 1.082390 1.794323 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777657 0.757003 -0.116061 2 6 0 0.699011 -0.657427 -0.132849 3 6 0 1.875857 -1.416402 -0.032715 4 6 0 3.118995 -0.792274 0.080099 5 6 0 3.198985 0.603624 0.101122 6 6 0 2.036549 1.369478 0.007297 7 1 0 1.818100 -2.503968 -0.045586 8 1 0 4.024285 -1.392254 0.153015 9 1 0 4.167395 1.093246 0.191019 10 1 0 2.099859 2.456999 0.024872 11 16 0 -1.958913 -0.022549 0.069797 12 8 0 -2.866065 0.021507 -1.033058 13 8 0 -2.397834 -0.040820 1.427564 14 6 0 -0.601677 -1.363220 -0.242798 15 1 0 -0.767844 -1.788214 -1.243846 16 1 0 -0.714114 -2.172719 0.491145 17 6 0 -0.426684 1.585977 -0.206205 18 1 0 -0.585959 2.302185 0.588147 19 1 0 -0.660078 1.999450 -1.178899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3926470 0.6353404 0.5639036 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 335.6627313616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000173 -0.000224 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429791274314E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9987 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 0.000000747 -0.000005629 -0.000000681 2 6 -0.000005491 0.000006014 0.000014792 3 6 0.000002361 -0.000001406 0.000000546 4 6 0.000000012 0.000001155 0.000001836 5 6 0.000001027 -0.000002087 -0.000000842 6 6 -0.000003277 0.000003152 0.000000548 7 1 -0.000000091 0.000000051 -0.000000876 8 1 0.000000308 -0.000000243 -0.000000830 9 1 0.000000136 0.000000028 -0.000000321 10 1 0.000000228 -0.000001323 -0.000000965 11 16 -0.087827522 -0.027738641 -0.030896017 12 8 0.000004571 -0.000002406 -0.000005887 13 8 0.000000907 -0.000003690 0.000015516 14 6 0.036668778 -0.033979971 0.012545142 15 1 0.000001037 0.000000754 0.000000467 16 1 -0.000003655 0.000002571 0.000004920 17 6 0.051151291 0.061726033 0.018323985 18 1 0.000003538 -0.000002865 -0.000001066 19 1 0.000005095 -0.000001498 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.087827522 RMS 0.018188398 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 0.080307836 RMS 0.009919262 Search for a local minimum. Step number 19 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.67D-07 DEPred=-1.72D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.71D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00080 0.00765 0.01482 0.01686 0.02075 Eigenvalues --- 0.02093 0.02101 0.02107 0.02126 0.02163 Eigenvalues --- 0.03604 0.03778 0.05398 0.05948 0.07698 Eigenvalues --- 0.08394 0.09765 0.13868 0.15130 0.15985 Eigenvalues --- 0.16001 0.16004 0.16044 0.16100 0.19456 Eigenvalues --- 0.21579 0.22003 0.22758 0.23994 0.24863 Eigenvalues --- 0.27788 0.30942 0.32416 0.32572 0.33618 Eigenvalues --- 0.34862 0.34885 0.35000 0.35070 0.35888 Eigenvalues --- 0.36775 0.41765 0.44561 0.45443 0.46209 Eigenvalues --- 0.50105 0.55834 0.90690 0.960871000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.80028592D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06396 0.18939 -0.22699 -0.05020 0.02384 Iteration 1 RMS(Cart)= 0.00164322 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67720 -0.00198 0.00002 0.00000 0.00002 2.67722 R2 2.65582 -0.00018 0.00001 -0.00001 0.00000 2.65582 R3 2.76815 0.00028 -0.00003 -0.00001 -0.00004 2.76811 R4 2.65305 -0.00033 0.00000 -0.00002 -0.00002 2.65304 R5 2.80420 -0.00179 -0.00002 0.00000 -0.00002 2.80418 R6 2.63727 0.00019 0.00000 0.00000 -0.00001 2.63726 R7 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R8 2.64249 0.00053 0.00003 -0.00001 0.00001 2.64250 R9 2.05698 0.00000 0.00000 0.00000 0.00000 2.05697 R10 2.63655 0.00033 -0.00001 -0.00001 -0.00002 2.63654 R11 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R12 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R13 2.69983 0.00001 -0.00002 0.00002 0.00000 2.69984 R14 2.69676 0.00002 -0.00001 0.00002 0.00000 2.69677 R15 3.65319 -0.04368 0.00000 0.00000 0.00000 3.65319 R16 4.76207 -0.00859 0.00023 -0.00005 0.00019 4.76226 R17 4.23031 -0.08031 0.00000 0.00000 0.00000 4.23031 R18 2.07898 0.00000 0.00001 -0.00001 0.00000 2.07898 R19 2.07578 0.00587 -0.00002 0.00002 0.00000 2.07578 R20 2.04345 0.00000 0.00000 0.00000 -0.00001 2.04345 R21 2.04542 0.00000 -0.00001 0.00001 0.00001 2.04543 A1 2.07815 0.00024 0.00000 0.00000 0.00000 2.07815 A2 2.11605 -0.00271 -0.00012 -0.00001 -0.00013 2.11591 A3 2.08890 0.00247 0.00012 0.00001 0.00013 2.08903 A4 2.08559 0.00117 0.00002 0.00000 0.00002 2.08560 A5 2.12280 -0.00481 -0.00016 0.00000 -0.00016 2.12265 A6 2.07476 0.00364 0.00014 0.00000 0.00014 2.07490 A7 2.10677 -0.00090 -0.00002 0.00000 -0.00002 2.10675 A8 2.08807 0.00045 0.00000 0.00001 0.00001 2.08808 A9 2.08834 0.00045 0.00002 -0.00001 0.00001 2.08835 A10 2.09278 -0.00002 0.00001 0.00000 0.00001 2.09279 A11 2.09410 0.00001 0.00001 -0.00001 0.00000 2.09410 A12 2.09630 0.00001 -0.00002 0.00000 -0.00001 2.09629 A13 2.09357 0.00012 0.00001 0.00000 0.00001 2.09358 A14 2.09554 -0.00006 -0.00002 0.00001 -0.00001 2.09553 A15 2.09407 -0.00006 0.00001 0.00000 0.00000 2.09407 A16 2.10947 -0.00060 -0.00002 0.00000 -0.00002 2.10945 A17 2.08114 0.00030 0.00000 0.00001 0.00000 2.08114 A18 2.09257 0.00030 0.00002 0.00000 0.00002 2.09259 A19 2.14070 0.00025 -0.00002 0.00003 0.00001 2.14071 A20 1.92021 -0.00106 0.00002 -0.00002 -0.00001 1.92020 A21 2.05899 0.00136 -0.00088 0.00002 -0.00086 2.05813 A22 1.94003 0.00028 0.00012 0.00002 0.00013 1.94017 A23 1.55272 -0.00010 0.00054 0.00000 0.00054 1.55325 A24 1.84788 -0.01233 -0.00020 0.00000 -0.00018 1.84770 A25 1.96443 0.00271 -0.00001 0.00005 0.00004 1.96447 A26 1.97221 -0.00642 0.00011 -0.00004 0.00008 1.97229 A27 1.88493 0.00044 -0.00001 -0.00002 -0.00004 1.88490 A28 1.88370 -0.00155 -0.00005 0.00003 -0.00002 1.88368 A29 2.03836 0.00000 0.00003 0.00005 0.00008 2.03844 A30 2.03618 0.00001 0.00007 0.00001 0.00008 2.03626 A31 1.95560 -0.00001 0.00000 -0.00003 -0.00004 1.95556 D1 -0.00521 0.00010 0.00007 -0.00005 0.00001 -0.00520 D2 3.12742 0.00003 0.00004 -0.00004 0.00000 3.12742 D3 -3.13207 0.00023 0.00023 -0.00006 0.00016 -3.13191 D4 0.00056 0.00015 0.00020 -0.00005 0.00015 0.00071 D5 0.00939 -0.00003 0.00000 0.00004 0.00004 0.00943 D6 -3.13699 0.00002 -0.00005 0.00002 -0.00002 -3.13701 D7 3.13648 -0.00020 -0.00016 0.00005 -0.00011 3.13637 D8 -0.00989 -0.00015 -0.00021 0.00003 -0.00017 -0.01007 D9 2.16617 -0.00007 0.00168 0.00007 0.00174 2.16791 D10 -1.73649 -0.00007 0.00180 0.00009 0.00188 -1.73461 D11 -0.96060 0.00007 0.00184 0.00006 0.00190 -0.95871 D12 1.41992 0.00007 0.00196 0.00008 0.00204 1.42196 D13 -0.00231 -0.00011 -0.00008 0.00003 -0.00005 -0.00236 D14 -3.14138 -0.00007 -0.00004 0.00004 0.00000 -3.14137 D15 -3.13519 0.00001 -0.00005 0.00002 -0.00003 -3.13522 D16 0.00893 0.00005 -0.00001 0.00003 0.00002 0.00895 D17 -0.22267 0.00571 -0.00208 0.00006 -0.00202 -0.22469 D18 1.83285 0.00007 -0.00222 0.00006 -0.00216 1.83070 D19 -2.31102 -0.00481 -0.00221 0.00011 -0.00210 -2.31312 D20 2.91002 0.00562 -0.00210 0.00007 -0.00204 2.90798 D21 -1.31764 -0.00002 -0.00225 0.00008 -0.00218 -1.31982 D22 0.82167 -0.00490 -0.00224 0.00012 -0.00212 0.81955 D23 0.00581 0.00004 0.00003 0.00000 0.00003 0.00584 D24 -3.13733 0.00004 0.00004 0.00001 0.00005 -3.13728 D25 -3.13831 -0.00001 -0.00001 -0.00001 -0.00002 -3.13833 D26 0.00173 -0.00001 0.00000 0.00000 0.00000 0.00173 D27 -0.00168 0.00004 0.00004 -0.00001 0.00003 -0.00165 D28 3.13950 -0.00001 0.00005 -0.00002 0.00003 3.13953 D29 3.14147 0.00004 0.00003 -0.00003 0.00000 3.14147 D30 -0.00054 -0.00001 0.00004 -0.00003 0.00001 -0.00053 D31 -0.00598 -0.00004 -0.00006 -0.00001 -0.00006 -0.00605 D32 3.14042 -0.00009 -0.00001 0.00001 0.00000 3.14042 D33 3.13602 0.00001 -0.00006 0.00000 -0.00007 3.13596 D34 -0.00076 -0.00004 -0.00002 0.00002 0.00000 -0.00076 D35 2.16430 -0.00132 0.00210 -0.00004 0.00205 2.16635 D36 0.05637 0.00202 0.00222 -0.00009 0.00213 0.05850 D37 -1.68976 -0.00174 0.00220 0.00000 0.00220 -1.68756 D38 2.48550 0.00160 0.00232 -0.00005 0.00227 2.48777 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006347 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-3.076066D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681207 -0.720373 0.081665 2 6 0 -0.678151 0.696287 0.094947 3 6 0 -1.897506 1.390625 0.049334 4 6 0 -3.108861 0.700303 -0.011625 5 6 0 -3.114816 -0.698007 -0.020656 6 6 0 -1.910181 -1.400099 0.029277 7 1 0 -1.897841 2.479753 0.059224 8 1 0 -4.047207 1.250601 -0.050613 9 1 0 -4.058559 -1.239209 -0.066226 10 1 0 -1.915955 -2.489571 0.023294 11 16 0 1.959902 0.196768 0.641567 12 8 0 3.007210 0.222952 -0.329835 13 8 0 2.211967 0.209631 2.046138 14 6 0 0.585473 1.470877 0.167441 15 1 0 0.859290 1.922928 -0.797445 16 1 0 0.555954 2.271020 0.919440 17 6 0 0.567959 -1.483183 0.140054 18 1 0 0.659857 -2.207707 0.937507 19 1 0 0.950217 -1.861999 -0.799070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416725 0.000000 3 C 2.436543 1.403928 0.000000 4 C 2.814343 2.433048 1.395579 0.000000 5 C 2.435861 2.809760 2.418497 1.398352 0.000000 6 C 1.405400 2.432497 2.790825 2.418718 1.395196 7 H 3.423669 2.160942 1.089173 2.153609 3.403758 8 H 3.902844 3.417454 2.156574 1.088504 2.160400 9 H 3.420171 3.898626 3.405809 2.160235 1.088866 10 H 2.158256 3.418623 3.880327 3.405810 2.156131 11 S 2.851332 2.740007 4.081132 5.135423 5.195375 12 O 3.829310 3.739836 5.056033 6.142919 6.198625 13 O 3.618635 3.520904 4.719083 5.725938 5.785331 14 C 2.532471 1.483911 2.487081 3.778088 4.293201 15 H 3.183238 2.159800 2.932628 4.225937 4.823507 16 H 3.343780 2.163929 2.748026 4.094497 4.813882 17 C 1.464822 2.510959 3.787549 4.278975 3.768973 18 H 2.177862 3.306562 4.502994 4.853928 4.176772 19 H 2.177280 3.161594 4.405551 4.864316 4.299452 6 7 8 9 10 6 C 0.000000 7 H 3.879987 0.000000 8 H 3.405800 2.478438 0.000000 9 H 2.156510 4.302920 2.489885 0.000000 10 H 1.089503 4.969487 4.305414 2.482372 0.000000 11 S 4.231126 4.520324 6.138000 6.227751 4.756148 12 O 5.190760 5.413321 7.134342 7.220284 5.632054 13 O 4.863236 5.098216 6.682608 6.773531 5.330790 14 C 3.806557 2.682609 4.643037 5.382026 4.686477 15 H 4.404083 2.940358 5.008342 5.892286 5.276906 16 H 4.511244 2.608573 4.813663 5.881070 5.438441 17 C 2.482005 4.668144 5.367466 4.637536 2.682587 18 H 2.842922 5.411607 5.923912 4.920256 2.747733 19 H 3.013533 5.262976 5.934872 5.100271 3.047141 11 12 13 14 15 11 S 0.000000 12 O 1.428692 0.000000 13 O 1.427067 2.505560 0.000000 14 C 1.933186 2.769370 2.786706 0.000000 15 H 2.502345 2.778874 3.584841 1.100150 0.000000 16 H 2.520081 3.429858 2.874222 1.098455 1.777884 17 C 2.238584 3.013576 3.033404 2.954240 3.544767 18 H 2.749400 3.608923 3.079226 3.759058 4.484638 19 H 2.708029 2.966214 3.738833 3.489304 3.786019 16 17 18 19 16 H 0.000000 17 C 3.834271 0.000000 18 H 4.479969 1.081347 0.000000 19 H 4.493391 1.082393 1.794302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777566 0.757042 -0.117042 2 6 0 0.698914 -0.657397 -0.133982 3 6 0 1.875652 -1.416407 -0.032972 4 6 0 3.118706 -0.792297 0.080805 5 6 0 3.198706 0.603605 0.101956 6 6 0 2.036367 1.369495 0.007331 7 1 0 1.817884 -2.503970 -0.045960 8 1 0 4.023939 -1.392283 0.154349 9 1 0 4.167066 1.093191 0.192573 10 1 0 2.099681 2.457014 0.025003 11 16 0 -1.958697 -0.022593 0.070390 12 8 0 -2.867673 0.021777 -1.030952 13 8 0 -2.395359 -0.041199 1.428882 14 6 0 -0.601800 -1.362956 -0.244986 15 1 0 -0.768265 -1.785993 -1.246814 16 1 0 -0.714155 -2.173878 0.487398 17 6 0 -0.426805 1.585862 -0.207886 18 1 0 -0.585876 2.303180 0.585501 19 1 0 -0.660702 1.997927 -1.181061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3924698 0.6354245 0.5639991 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 335.6682462624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000103 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429791567555E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9987 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 0.000002690 -0.000005744 -0.000000330 2 6 -0.000000763 0.000004894 0.000007434 3 6 0.000003311 0.000002369 -0.000000336 4 6 -0.000003523 -0.000000964 -0.000000086 5 6 -0.000003295 0.000000761 -0.000000443 6 6 0.000002300 -0.000000827 -0.000000092 7 1 -0.000000567 0.000000550 0.000000015 8 1 -0.000000036 0.000000343 -0.000000024 9 1 -0.000000031 -0.000000302 0.000000268 10 1 -0.000000076 -0.000000978 0.000000308 11 16 -0.087756070 -0.027739346 -0.031047987 12 8 0.000004465 0.000000590 -0.000005684 13 8 0.000001509 0.000000839 0.000005255 14 6 0.036633260 -0.033954584 0.012626302 15 1 0.000001953 -0.000001536 0.000000851 16 1 -0.000002846 -0.000000823 0.000001409 17 6 0.051117120 0.061697511 0.018415713 18 1 0.000001042 -0.000000164 -0.000001871 19 1 -0.000000442 -0.000002589 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.087756070 RMS 0.018184045 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 0.080283526 RMS 0.009916256 Search for a local minimum. Step number 20 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.93D-08 DEPred=-3.08D-08 R= 9.53D-01 Trust test= 9.53D-01 RLast= 7.80D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 0 0 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00081 0.00761 0.01499 0.01687 0.02071 Eigenvalues --- 0.02094 0.02101 0.02108 0.02128 0.02169 Eigenvalues --- 0.03669 0.03779 0.05375 0.06015 0.07707 Eigenvalues --- 0.08354 0.09773 0.13709 0.15280 0.15984 Eigenvalues --- 0.15992 0.16001 0.16057 0.16083 0.19410 Eigenvalues --- 0.21533 0.22003 0.22728 0.23963 0.24785 Eigenvalues --- 0.27853 0.30737 0.32399 0.32587 0.33437 Eigenvalues --- 0.34866 0.34886 0.35001 0.35054 0.35857 Eigenvalues --- 0.36765 0.41767 0.44563 0.45394 0.46228 Eigenvalues --- 0.50137 0.55904 0.89885 0.956231000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.79856837D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25971 0.03337 -0.29712 -0.04348 0.04753 Iteration 1 RMS(Cart)= 0.00084856 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67722 -0.00197 0.00002 0.00000 0.00002 2.67725 R2 2.65582 -0.00018 0.00000 0.00000 0.00000 2.65582 R3 2.76811 0.00029 -0.00002 0.00000 -0.00002 2.76809 R4 2.65304 -0.00033 0.00000 0.00000 0.00000 2.65303 R5 2.80418 -0.00180 -0.00001 -0.00001 -0.00001 2.80417 R6 2.63726 0.00019 0.00000 0.00001 0.00001 2.63727 R7 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R8 2.64250 0.00053 0.00001 0.00000 0.00001 2.64251 R9 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R10 2.63654 0.00034 -0.00001 0.00001 0.00000 2.63654 R11 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R12 2.05886 0.00000 0.00000 0.00000 0.00000 2.05887 R13 2.69984 0.00001 0.00001 0.00001 0.00001 2.69985 R14 2.69677 0.00001 0.00001 0.00000 0.00000 2.69677 R15 3.65319 -0.04367 0.00000 0.00000 0.00000 3.65319 R16 4.76226 -0.00858 0.00014 -0.00003 0.00012 4.76238 R17 4.23031 -0.08028 0.00000 0.00000 0.00000 4.23031 R18 2.07898 0.00000 0.00000 0.00000 -0.00001 2.07898 R19 2.07578 0.00586 0.00001 -0.00001 0.00000 2.07578 R20 2.04345 0.00000 -0.00001 0.00000 -0.00001 2.04344 R21 2.04543 0.00000 0.00001 0.00000 0.00001 2.04543 A1 2.07815 0.00024 0.00000 0.00000 0.00000 2.07815 A2 2.11591 -0.00271 -0.00007 0.00000 -0.00006 2.11585 A3 2.08903 0.00247 0.00007 0.00000 0.00006 2.08909 A4 2.08560 0.00117 0.00001 0.00000 0.00001 2.08561 A5 2.12265 -0.00480 -0.00009 0.00000 -0.00008 2.12257 A6 2.07490 0.00363 0.00008 0.00000 0.00007 2.07497 A7 2.10675 -0.00090 -0.00001 0.00000 -0.00001 2.10674 A8 2.08808 0.00045 0.00001 0.00000 0.00001 2.08809 A9 2.08835 0.00045 0.00000 0.00000 0.00000 2.08836 A10 2.09279 -0.00002 0.00001 0.00000 0.00000 2.09280 A11 2.09410 0.00001 0.00000 0.00000 0.00000 2.09410 A12 2.09629 0.00001 -0.00001 0.00000 0.00000 2.09628 A13 2.09358 0.00012 0.00001 0.00000 0.00001 2.09359 A14 2.09553 -0.00006 -0.00001 0.00000 0.00000 2.09552 A15 2.09407 -0.00006 0.00000 0.00000 0.00000 2.09407 A16 2.10945 -0.00060 -0.00001 0.00000 -0.00001 2.10944 A17 2.08114 0.00030 0.00000 0.00000 0.00000 2.08114 A18 2.09259 0.00030 0.00001 0.00000 0.00000 2.09259 A19 2.14071 0.00025 -0.00002 0.00001 -0.00001 2.14070 A20 1.92020 -0.00106 0.00000 -0.00002 -0.00002 1.92018 A21 2.05813 0.00136 -0.00046 0.00002 -0.00045 2.05769 A22 1.94017 0.00028 0.00005 0.00001 0.00006 1.94023 A23 1.55325 -0.00011 0.00027 -0.00001 0.00026 1.55351 A24 1.84770 -0.01233 -0.00012 0.00000 -0.00011 1.84759 A25 1.96447 0.00271 0.00003 0.00001 0.00004 1.96451 A26 1.97229 -0.00641 0.00003 -0.00001 0.00002 1.97231 A27 1.88490 0.00043 -0.00002 -0.00002 -0.00005 1.88485 A28 1.88368 -0.00155 -0.00001 0.00002 0.00001 1.88369 A29 2.03844 0.00000 0.00004 0.00000 0.00004 2.03848 A30 2.03626 0.00000 0.00004 -0.00001 0.00003 2.03628 A31 1.95556 0.00000 -0.00005 0.00000 -0.00004 1.95552 D1 -0.00520 0.00010 0.00000 -0.00002 -0.00002 -0.00522 D2 3.12742 0.00002 -0.00005 -0.00001 -0.00006 3.12735 D3 -3.13191 0.00023 0.00010 -0.00004 0.00006 -3.13185 D4 0.00071 0.00015 0.00005 -0.00004 0.00002 0.00072 D5 0.00943 -0.00003 0.00002 0.00001 0.00004 0.00947 D6 -3.13701 0.00002 0.00001 0.00001 0.00002 -3.13699 D7 3.13637 -0.00020 -0.00008 0.00003 -0.00004 3.13633 D8 -0.01007 -0.00015 -0.00009 0.00003 -0.00006 -0.01013 D9 2.16791 -0.00007 0.00097 -0.00005 0.00092 2.16884 D10 -1.73461 -0.00007 0.00099 -0.00005 0.00094 -1.73366 D11 -0.95871 0.00007 0.00107 -0.00007 0.00101 -0.95770 D12 1.42196 0.00007 0.00110 -0.00007 0.00102 1.42298 D13 -0.00236 -0.00011 -0.00002 0.00001 -0.00001 -0.00237 D14 -3.14137 -0.00007 -0.00002 0.00002 0.00000 -3.14138 D15 -3.13522 0.00001 0.00003 0.00001 0.00003 -3.13519 D16 0.00895 0.00005 0.00003 0.00002 0.00004 0.00899 D17 -0.22469 0.00571 -0.00110 0.00010 -0.00100 -0.22569 D18 1.83070 0.00007 -0.00118 0.00007 -0.00111 1.82959 D19 -2.31312 -0.00481 -0.00115 0.00010 -0.00105 -2.31416 D20 2.90798 0.00562 -0.00114 0.00010 -0.00105 2.90693 D21 -1.31982 -0.00003 -0.00122 0.00007 -0.00115 -1.32097 D22 0.81955 -0.00490 -0.00119 0.00010 -0.00109 0.81847 D23 0.00584 0.00004 0.00002 0.00000 0.00002 0.00586 D24 -3.13728 0.00004 0.00000 0.00001 0.00002 -3.13727 D25 -3.13833 0.00000 0.00002 -0.00001 0.00001 -3.13832 D26 0.00173 -0.00001 0.00000 0.00000 0.00001 0.00174 D27 -0.00165 0.00004 0.00000 0.00000 0.00000 -0.00165 D28 3.13953 -0.00002 -0.00001 0.00000 -0.00001 3.13952 D29 3.14147 0.00004 0.00002 -0.00002 0.00000 3.14147 D30 -0.00053 -0.00001 0.00001 -0.00002 0.00000 -0.00054 D31 -0.00605 -0.00004 -0.00002 0.00000 -0.00003 -0.00607 D32 3.14042 -0.00009 -0.00001 0.00000 -0.00001 3.14042 D33 3.13596 0.00001 -0.00002 0.00000 -0.00002 3.13594 D34 -0.00076 -0.00004 0.00000 0.00000 0.00000 -0.00076 D35 2.16635 -0.00132 0.00112 -0.00008 0.00104 2.16739 D36 0.05850 0.00203 0.00116 -0.00008 0.00108 0.05958 D37 -1.68756 -0.00175 0.00116 -0.00009 0.00107 -1.68649 D38 2.48777 0.00159 0.00119 -0.00009 0.00110 2.48888 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-5.353341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681166 -0.720370 0.081343 2 6 0 -0.678117 0.696302 0.094641 3 6 0 -1.897483 1.390642 0.049427 4 6 0 -3.108854 0.700308 -0.011164 5 6 0 -3.114805 -0.698007 -0.020195 6 6 0 -1.910154 -1.400103 0.029365 7 1 0 -1.897823 2.479770 0.059330 8 1 0 -4.047216 1.250598 -0.049860 9 1 0 -4.058564 -1.239209 -0.065469 10 1 0 -1.915928 -2.489576 0.023389 11 16 0 1.959596 0.196770 0.642334 12 8 0 3.007819 0.222932 -0.328092 13 8 0 2.210358 0.209668 2.047140 14 6 0 0.585578 1.470796 0.166796 15 1 0 0.859778 1.921935 -0.798403 16 1 0 0.555980 2.271606 0.918080 17 6 0 0.568057 -1.483092 0.139402 18 1 0 0.659893 -2.208250 0.936280 19 1 0 0.950596 -1.861119 -0.799929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416738 0.000000 3 C 2.436559 1.403925 0.000000 4 C 2.814347 2.433042 1.395583 0.000000 5 C 2.435859 2.809757 2.418507 1.398357 0.000000 6 C 1.405400 2.432507 2.790845 2.418728 1.395198 7 H 3.423687 2.160946 1.089173 2.153613 3.403768 8 H 3.902848 3.417449 2.156577 1.088504 2.160401 9 H 3.420170 3.898623 3.405817 2.160237 1.088866 10 H 2.158259 3.418635 3.880349 3.405822 2.156136 11 S 2.851224 2.739896 4.080923 5.135153 5.195105 12 O 3.829630 3.740175 5.056487 6.143453 6.199150 13 O 3.618043 3.520277 4.718041 5.724627 5.784039 14 C 2.532421 1.483905 2.487126 3.778115 4.293193 15 H 3.182804 2.159821 2.933185 4.226364 4.823589 16 H 3.344037 2.163939 2.747752 4.094323 4.813899 17 C 1.464812 2.510918 3.787523 4.278969 3.768992 18 H 2.177876 3.306818 4.503188 4.853948 4.176604 19 H 2.177290 3.161228 4.405327 4.864379 4.299802 6 7 8 9 10 6 C 0.000000 7 H 3.880008 0.000000 8 H 3.405808 2.478442 0.000000 9 H 2.156512 4.302927 2.489882 0.000000 10 H 1.089505 4.969508 4.305422 2.482378 0.000000 11 S 4.230922 4.520140 6.137710 6.227461 4.755968 12 O 5.191192 5.413754 7.134917 7.220844 5.632452 13 O 4.862242 5.097244 6.681181 6.772130 5.329888 14 C 3.806524 2.682696 4.643082 5.382019 4.686432 15 H 4.403823 2.941300 5.008952 5.892377 5.276487 16 H 4.511438 2.608052 4.813396 5.881089 5.438718 17 C 2.482040 4.668110 5.367460 4.637571 2.682656 18 H 2.842664 5.411883 5.923933 4.919998 2.747247 19 H 3.013993 5.262616 5.934940 5.100773 3.047912 11 12 13 14 15 11 S 0.000000 12 O 1.428699 0.000000 13 O 1.427070 2.505563 0.000000 14 C 1.933185 2.769356 2.786763 0.000000 15 H 2.502303 2.778829 3.585114 1.100146 0.000000 16 H 2.520143 3.429508 2.874601 1.098453 1.777886 17 C 2.238584 3.013554 3.033489 2.954068 3.543839 18 H 2.749500 3.608606 3.079655 3.759389 4.484140 19 H 2.707971 2.966154 3.739112 3.488475 3.784145 16 17 18 19 16 H 0.000000 17 C 3.834612 0.000000 18 H 4.481098 1.081342 0.000000 19 H 4.492960 1.082397 1.794276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777511 0.757065 -0.117561 2 6 0 0.698857 -0.657385 -0.134590 3 6 0 1.875542 -1.416416 -0.033134 4 6 0 3.118556 -0.792312 0.081161 5 6 0 3.198557 0.603592 0.102414 6 6 0 2.036265 1.369503 0.007370 7 1 0 1.817772 -2.503977 -0.046188 8 1 0 4.023758 -1.392306 0.155033 9 1 0 4.166888 1.093162 0.193444 10 1 0 2.099581 2.457022 0.025130 11 16 0 -1.958573 -0.022604 0.070705 12 8 0 -2.868488 0.021905 -1.029865 13 8 0 -2.394094 -0.041411 1.429563 14 6 0 -0.601870 -1.362827 -0.246097 15 1 0 -0.768540 -1.784858 -1.248311 16 1 0 -0.714153 -2.174458 0.485509 17 6 0 -0.426865 1.585817 -0.208788 18 1 0 -0.585830 2.303717 0.584086 19 1 0 -0.660968 1.997180 -1.182214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3923572 0.6354699 0.5640495 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 335.6708924907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.429792101805E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9987 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 -0.000001467 -0.000001082 -0.000000313 2 6 -0.000002517 0.000001693 0.000003626 3 6 0.000002177 -0.000000544 -0.000000337 4 6 -0.000000749 -0.000002694 -0.000000144 5 6 -0.000000833 0.000002634 -0.000000128 6 6 0.000002494 0.000000429 -0.000000062 7 1 -0.000000306 -0.000000008 -0.000000041 8 1 0.000000262 0.000000243 0.000000012 9 1 0.000000315 -0.000000168 0.000000164 10 1 -0.000000361 0.000000158 0.000000282 11 16 -0.087709420 -0.027735266 -0.031132614 12 8 0.000000824 0.000000440 -0.000002203 13 8 -0.000000331 -0.000000095 -0.000000882 14 6 0.036613440 -0.033946635 0.012668448 15 1 0.000000832 -0.000000673 -0.000000462 16 1 -0.000000865 -0.000001644 -0.000000507 17 6 0.051096793 0.061682766 0.018465826 18 1 0.000000068 0.000000340 -0.000000253 19 1 -0.000000357 0.000000106 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.087709420 RMS 0.018181091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080272886 RMS 0.009914753 Search for a local minimum. Step number 21 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -5.34D-08 DEPred=-5.35D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.96D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 0 0 1 1 1 1 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00082 0.00756 0.01490 0.01688 0.02069 Eigenvalues --- 0.02093 0.02101 0.02108 0.02128 0.02172 Eigenvalues --- 0.03569 0.03770 0.05370 0.06056 0.07745 Eigenvalues --- 0.08685 0.09768 0.13481 0.15415 0.15980 Eigenvalues --- 0.15989 0.16001 0.16066 0.16105 0.19592 Eigenvalues --- 0.21414 0.22003 0.22673 0.23955 0.24719 Eigenvalues --- 0.27793 0.30623 0.32385 0.32613 0.33351 Eigenvalues --- 0.34873 0.34890 0.35001 0.35042 0.35839 Eigenvalues --- 0.36869 0.41771 0.44535 0.45353 0.46234 Eigenvalues --- 0.49997 0.56046 0.89343 0.950721000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.79771139D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.37334 -0.21898 -0.12177 -0.04985 0.01726 Iteration 1 RMS(Cart)= 0.00051057 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67725 -0.00198 0.00001 -0.00001 0.00001 2.67725 R2 2.65582 -0.00018 0.00000 -0.00001 -0.00001 2.65582 R3 2.76809 0.00029 -0.00001 0.00001 -0.00001 2.76808 R4 2.65303 -0.00033 0.00000 0.00000 -0.00001 2.65303 R5 2.80417 -0.00179 -0.00001 0.00000 -0.00001 2.80417 R6 2.63727 0.00019 0.00000 0.00000 0.00000 2.63727 R7 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R8 2.64251 0.00052 0.00000 -0.00001 0.00000 2.64251 R9 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R10 2.63654 0.00034 0.00000 0.00000 0.00000 2.63654 R11 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R12 2.05887 0.00000 0.00000 0.00000 0.00000 2.05886 R13 2.69985 0.00000 0.00001 0.00000 0.00001 2.69986 R14 2.69677 0.00000 0.00000 -0.00001 0.00000 2.69677 R15 3.65319 -0.04366 0.00000 0.00000 0.00000 3.65319 R16 4.76238 -0.00858 0.00008 -0.00003 0.00006 4.76244 R17 4.23031 -0.08027 0.00000 0.00000 0.00000 4.23031 R18 2.07898 0.00000 0.00000 0.00000 0.00000 2.07897 R19 2.07578 0.00586 0.00000 0.00000 -0.00001 2.07577 R20 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R21 2.04543 0.00000 0.00000 0.00000 0.00000 2.04544 A1 2.07815 0.00024 0.00000 0.00000 0.00000 2.07815 A2 2.11585 -0.00271 -0.00004 0.00000 -0.00004 2.11581 A3 2.08909 0.00247 0.00004 0.00000 0.00004 2.08913 A4 2.08561 0.00117 0.00001 0.00000 0.00001 2.08562 A5 2.12257 -0.00480 -0.00005 0.00000 -0.00005 2.12252 A6 2.07497 0.00363 0.00005 0.00000 0.00004 2.07502 A7 2.10674 -0.00090 -0.00001 0.00000 -0.00001 2.10673 A8 2.08809 0.00045 0.00001 0.00000 0.00001 2.08809 A9 2.08836 0.00045 0.00000 0.00000 0.00000 2.08836 A10 2.09280 -0.00002 0.00000 0.00000 0.00000 2.09280 A11 2.09410 0.00001 0.00000 0.00000 0.00000 2.09410 A12 2.09628 0.00001 0.00000 0.00000 0.00000 2.09628 A13 2.09359 0.00012 0.00000 0.00000 0.00000 2.09360 A14 2.09552 -0.00006 0.00000 0.00000 0.00000 2.09552 A15 2.09407 -0.00006 0.00000 0.00000 0.00000 2.09407 A16 2.10944 -0.00060 -0.00001 0.00000 -0.00001 2.10943 A17 2.08114 0.00030 0.00000 0.00000 0.00000 2.08115 A18 2.09259 0.00030 0.00000 0.00000 0.00000 2.09259 A19 2.14070 0.00025 0.00000 0.00001 0.00000 2.14070 A20 1.92018 -0.00106 -0.00001 -0.00001 -0.00002 1.92016 A21 2.05769 0.00136 -0.00030 0.00003 -0.00028 2.05741 A22 1.94023 0.00028 0.00004 0.00000 0.00004 1.94027 A23 1.55351 -0.00011 0.00018 -0.00002 0.00016 1.55367 A24 1.84759 -0.01232 -0.00007 0.00000 -0.00006 1.84753 A25 1.96451 0.00270 0.00002 -0.00001 0.00002 1.96453 A26 1.97231 -0.00640 0.00002 -0.00001 0.00002 1.97233 A27 1.88485 0.00043 -0.00003 -0.00001 -0.00003 1.88482 A28 1.88369 -0.00155 0.00000 0.00001 0.00001 1.88370 A29 2.03848 0.00000 0.00003 -0.00001 0.00002 2.03850 A30 2.03628 0.00000 0.00002 -0.00001 0.00001 2.03629 A31 1.95552 0.00000 -0.00002 0.00001 -0.00001 1.95551 D1 -0.00522 0.00010 -0.00001 -0.00001 -0.00002 -0.00524 D2 3.12735 0.00002 -0.00003 -0.00001 -0.00005 3.12731 D3 -3.13185 0.00023 0.00005 -0.00002 0.00002 -3.13183 D4 0.00072 0.00015 0.00003 -0.00003 0.00000 0.00072 D5 0.00947 -0.00003 0.00002 0.00001 0.00003 0.00950 D6 -3.13699 0.00002 0.00001 0.00001 0.00002 -3.13697 D7 3.13633 -0.00020 -0.00004 0.00002 -0.00002 3.13631 D8 -0.01013 -0.00015 -0.00005 0.00002 -0.00003 -0.01015 D9 2.16884 -0.00007 0.00062 -0.00006 0.00057 2.16940 D10 -1.73366 -0.00007 0.00065 -0.00005 0.00059 -1.73307 D11 -0.95770 0.00007 0.00068 -0.00007 0.00061 -0.95709 D12 1.42298 0.00007 0.00071 -0.00007 0.00064 1.42362 D13 -0.00237 -0.00011 -0.00001 0.00001 0.00000 -0.00237 D14 -3.14138 -0.00007 0.00000 0.00001 0.00000 -3.14137 D15 -3.13519 0.00001 0.00001 0.00001 0.00002 -3.13516 D16 0.00899 0.00005 0.00002 0.00001 0.00003 0.00902 D17 -0.22569 0.00572 -0.00069 0.00010 -0.00060 -0.22629 D18 1.82959 0.00007 -0.00075 0.00009 -0.00066 1.82893 D19 -2.31416 -0.00480 -0.00072 0.00009 -0.00062 -2.31478 D20 2.90693 0.00563 -0.00071 0.00010 -0.00062 2.90631 D21 -1.32097 -0.00002 -0.00078 0.00009 -0.00069 -1.32165 D22 0.81847 -0.00490 -0.00074 0.00009 -0.00065 0.81782 D23 0.00586 0.00004 0.00001 0.00000 0.00002 0.00587 D24 -3.13727 0.00004 0.00001 0.00000 0.00001 -3.13726 D25 -3.13832 -0.00001 0.00001 0.00001 0.00001 -3.13831 D26 0.00174 -0.00001 0.00000 0.00000 0.00000 0.00175 D27 -0.00165 0.00004 0.00000 -0.00001 -0.00001 -0.00166 D28 3.13952 -0.00002 0.00000 -0.00001 -0.00001 3.13951 D29 3.14147 0.00004 0.00000 0.00000 0.00000 3.14147 D30 -0.00054 -0.00001 0.00000 0.00000 0.00000 -0.00054 D31 -0.00607 -0.00004 -0.00002 0.00001 -0.00001 -0.00609 D32 3.14042 -0.00009 0.00000 0.00000 -0.00001 3.14041 D33 3.13594 0.00001 -0.00001 0.00000 -0.00001 3.13592 D34 -0.00076 -0.00004 0.00000 0.00000 0.00000 -0.00076 D35 2.16739 -0.00132 0.00071 -0.00009 0.00063 2.16802 D36 0.05958 0.00203 0.00074 -0.00008 0.00066 0.06023 D37 -1.68649 -0.00175 0.00074 -0.00009 0.00065 -1.68584 D38 2.48888 0.00160 0.00077 -0.00008 0.00068 2.48955 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001975 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-3.692351D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 -DE/DX = -0.002 ! ! R2 R(1,6) 1.4054 -DE/DX = -0.0002 ! ! R3 R(1,17) 1.4648 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.4039 -DE/DX = -0.0003 ! ! R5 R(2,14) 1.4839 -DE/DX = -0.0018 ! ! R6 R(3,4) 1.3956 -DE/DX = 0.0002 ! ! R7 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3984 -DE/DX = 0.0005 ! ! R9 R(4,8) 1.0885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3952 -DE/DX = 0.0003 ! ! R11 R(5,9) 1.0889 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4287 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4271 -DE/DX = 0.0 ! ! R15 R(11,14) 1.9332 -DE/DX = -0.0437 ! ! R16 R(11,16) 2.5201 -DE/DX = -0.0086 ! ! R17 R(11,17) 2.2386 -DE/DX = -0.0803 ! ! R18 R(14,15) 1.1001 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0985 -DE/DX = 0.0059 ! ! R20 R(17,18) 1.0813 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0691 -DE/DX = 0.0002 ! ! A2 A(2,1,17) 121.2293 -DE/DX = -0.0027 ! ! A3 A(6,1,17) 119.696 -DE/DX = 0.0025 ! ! A4 A(1,2,3) 119.4969 -DE/DX = 0.0012 ! ! A5 A(1,2,14) 121.6141 -DE/DX = -0.0048 ! ! A6 A(3,2,14) 118.8871 -DE/DX = 0.0036 ! ! A7 A(2,3,4) 120.7073 -DE/DX = -0.0009 ! ! A8 A(2,3,7) 119.6386 -DE/DX = 0.0005 ! ! A9 A(4,3,7) 119.6539 -DE/DX = 0.0005 ! ! A10 A(3,4,5) 119.9085 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9833 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1082 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9539 -DE/DX = 0.0001 ! ! A14 A(4,5,9) 120.0645 -DE/DX = -0.0001 ! ! A15 A(6,5,9) 119.9815 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.862 -DE/DX = -0.0006 ! ! A17 A(1,6,10) 119.2407 -DE/DX = 0.0003 ! ! A18 A(5,6,10) 119.8967 -DE/DX = 0.0003 ! ! A19 A(12,11,13) 122.6532 -DE/DX = 0.0002 ! ! A20 A(12,11,14) 110.0184 -DE/DX = -0.0011 ! ! A21 A(12,11,16) 117.8967 -DE/DX = 0.0014 ! ! A22 A(13,11,14) 111.1668 -DE/DX = 0.0003 ! ! A23 A(13,11,16) 89.0097 -DE/DX = -0.0001 ! ! A24 A(2,14,11) 105.8591 -DE/DX = -0.0123 ! ! A25 A(2,14,15) 112.5581 -DE/DX = 0.0027 ! ! A26 A(2,14,16) 113.0052 -DE/DX = -0.0064 ! ! A27 A(11,14,15) 107.9939 -DE/DX = 0.0004 ! ! A28 A(15,14,16) 107.9274 -DE/DX = -0.0015 ! ! A29 A(1,17,18) 116.7964 -DE/DX = 0.0 ! ! A30 A(1,17,19) 116.6705 -DE/DX = 0.0 ! ! A31 A(18,17,19) 112.0431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2991 -DE/DX = 0.0001 ! ! D2 D(6,1,2,14) 179.1842 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -179.4418 -DE/DX = 0.0002 ! ! D4 D(17,1,2,14) 0.0415 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.5425 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7363 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 179.6986 -DE/DX = -0.0002 ! ! D8 D(17,1,6,10) -0.5802 -DE/DX = -0.0001 ! ! D9 D(2,1,17,18) 124.2653 -DE/DX = -0.0001 ! ! D10 D(2,1,17,19) -99.3317 -DE/DX = -0.0001 ! ! D11 D(6,1,17,18) -54.8721 -DE/DX = 0.0001 ! ! D12 D(6,1,17,19) 81.5309 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) -0.1356 -DE/DX = -0.0001 ! ! D14 D(1,2,3,7) -179.9875 -DE/DX = -0.0001 ! ! D15 D(14,2,3,4) -179.633 -DE/DX = 0.0 ! ! D16 D(14,2,3,7) 0.5151 -DE/DX = 0.0001 ! ! D17 D(1,2,14,11) -12.9313 -DE/DX = 0.0057 ! ! D18 D(1,2,14,15) 104.8278 -DE/DX = 0.0001 ! ! D19 D(1,2,14,16) -132.5916 -DE/DX = -0.0048 ! ! D20 D(3,2,14,11) 166.555 -DE/DX = 0.0056 ! ! D21 D(3,2,14,15) -75.6859 -DE/DX = 0.0 ! ! D22 D(3,2,14,16) 46.8946 -DE/DX = -0.0049 ! ! D23 D(2,3,4,5) 0.3356 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) -179.7521 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -179.8125 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) 0.0997 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0947 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.8814 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.9932 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.0307 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.348 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.9327 -DE/DX = -0.0001 ! ! D33 D(9,5,6,1) 179.6759 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0435 -DE/DX = 0.0 ! ! D35 D(12,11,14,2) 124.1825 -DE/DX = -0.0013 ! ! D36 D(12,11,14,15) 3.4134 -DE/DX = 0.002 ! ! D37 D(13,11,14,2) -96.6288 -DE/DX = -0.0017 ! ! D38 D(13,11,14,15) 142.6021 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681166 -0.720370 0.081343 2 6 0 -0.678117 0.696302 0.094641 3 6 0 -1.897483 1.390642 0.049427 4 6 0 -3.108854 0.700308 -0.011164 5 6 0 -3.114805 -0.698007 -0.020195 6 6 0 -1.910154 -1.400103 0.029365 7 1 0 -1.897823 2.479770 0.059330 8 1 0 -4.047216 1.250598 -0.049860 9 1 0 -4.058564 -1.239209 -0.065469 10 1 0 -1.915928 -2.489576 0.023389 11 16 0 1.959596 0.196770 0.642334 12 8 0 3.007819 0.222932 -0.328092 13 8 0 2.210358 0.209668 2.047140 14 6 0 0.585578 1.470796 0.166796 15 1 0 0.859778 1.921935 -0.798403 16 1 0 0.555980 2.271606 0.918080 17 6 0 0.568057 -1.483092 0.139402 18 1 0 0.659893 -2.208250 0.936280 19 1 0 0.950596 -1.861119 -0.799929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416738 0.000000 3 C 2.436559 1.403925 0.000000 4 C 2.814347 2.433042 1.395583 0.000000 5 C 2.435859 2.809757 2.418507 1.398357 0.000000 6 C 1.405400 2.432507 2.790845 2.418728 1.395198 7 H 3.423687 2.160946 1.089173 2.153613 3.403768 8 H 3.902848 3.417449 2.156577 1.088504 2.160401 9 H 3.420170 3.898623 3.405817 2.160237 1.088866 10 H 2.158259 3.418635 3.880349 3.405822 2.156136 11 S 2.851224 2.739896 4.080923 5.135153 5.195105 12 O 3.829630 3.740175 5.056487 6.143453 6.199150 13 O 3.618043 3.520277 4.718041 5.724627 5.784039 14 C 2.532421 1.483905 2.487126 3.778115 4.293193 15 H 3.182804 2.159821 2.933185 4.226364 4.823589 16 H 3.344037 2.163939 2.747752 4.094323 4.813899 17 C 1.464812 2.510918 3.787523 4.278969 3.768992 18 H 2.177876 3.306818 4.503188 4.853948 4.176604 19 H 2.177290 3.161228 4.405327 4.864379 4.299802 6 7 8 9 10 6 C 0.000000 7 H 3.880008 0.000000 8 H 3.405808 2.478442 0.000000 9 H 2.156512 4.302927 2.489882 0.000000 10 H 1.089505 4.969508 4.305422 2.482378 0.000000 11 S 4.230922 4.520140 6.137710 6.227461 4.755968 12 O 5.191192 5.413754 7.134917 7.220844 5.632452 13 O 4.862242 5.097244 6.681181 6.772130 5.329888 14 C 3.806524 2.682696 4.643082 5.382019 4.686432 15 H 4.403823 2.941300 5.008952 5.892377 5.276487 16 H 4.511438 2.608052 4.813396 5.881089 5.438718 17 C 2.482040 4.668110 5.367460 4.637571 2.682656 18 H 2.842664 5.411883 5.923933 4.919998 2.747247 19 H 3.013993 5.262616 5.934940 5.100773 3.047912 11 12 13 14 15 11 S 0.000000 12 O 1.428699 0.000000 13 O 1.427070 2.505563 0.000000 14 C 1.933185 2.769356 2.786763 0.000000 15 H 2.502303 2.778829 3.585114 1.100146 0.000000 16 H 2.520143 3.429508 2.874601 1.098453 1.777886 17 C 2.238584 3.013554 3.033489 2.954068 3.543839 18 H 2.749500 3.608606 3.079655 3.759389 4.484140 19 H 2.707971 2.966154 3.739112 3.488475 3.784145 16 17 18 19 16 H 0.000000 17 C 3.834612 0.000000 18 H 4.481098 1.081342 0.000000 19 H 4.492960 1.082397 1.794276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777511 0.757065 -0.117561 2 6 0 0.698857 -0.657385 -0.134590 3 6 0 1.875542 -1.416416 -0.033134 4 6 0 3.118556 -0.792312 0.081161 5 6 0 3.198557 0.603592 0.102414 6 6 0 2.036265 1.369503 0.007370 7 1 0 1.817772 -2.503977 -0.046188 8 1 0 4.023758 -1.392306 0.155033 9 1 0 4.166888 1.093162 0.193444 10 1 0 2.099581 2.457022 0.025130 11 16 0 -1.958573 -0.022604 0.070705 12 8 0 -2.868488 0.021905 -1.029865 13 8 0 -2.394094 -0.041411 1.429563 14 6 0 -0.601870 -1.362827 -0.246097 15 1 0 -0.768540 -1.784858 -1.248311 16 1 0 -0.714153 -2.174458 0.485509 17 6 0 -0.426865 1.585817 -0.208788 18 1 0 -0.585830 2.303717 0.584086 19 1 0 -0.660968 1.997180 -1.182214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3923572 0.6354699 0.5640495 ********************************************************************** 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 -- -1.18561 -1.10827 -1.09050 -1.01238 -0.98741 Alpha occ. eigenvalues -- -0.89754 -0.86612 -0.78378 -0.74483 -0.72885 Alpha occ. eigenvalues -- -0.63340 -0.59569 -0.58672 -0.58293 -0.55486 Alpha occ. eigenvalues -- -0.54618 -0.54046 -0.53600 -0.52558 -0.52285 Alpha occ. eigenvalues -- -0.47264 -0.46522 -0.45416 -0.45195 -0.44723 Alpha occ. eigenvalues -- -0.42885 -0.36612 -0.35724 -0.34829 Alpha virt. eigenvalues -- -0.03832 0.00172 0.00402 0.05073 0.08711 Alpha virt. eigenvalues -- 0.08933 0.11102 0.12598 0.14315 0.15838 Alpha virt. eigenvalues -- 0.17069 0.17455 0.17615 0.17868 0.18279 Alpha virt. eigenvalues -- 0.19883 0.20543 0.20791 0.21047 0.21842 Alpha virt. eigenvalues -- 0.22104 0.22296 0.23200 0.27513 0.28173 Alpha virt. eigenvalues -- 0.28384 0.30284 0.32301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.949690 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.988340 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162778 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133812 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.849487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851383 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852437 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844639 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.897578 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.812956 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.803071 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.657271 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.798989 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.803278 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.626366 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822134 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.819971 Mulliken charges: 1 1 C 0.050310 2 C 0.011660 3 C -0.162778 4 C -0.150572 5 C -0.133812 6 C -0.175248 7 H 0.150513 8 H 0.148617 9 H 0.147563 10 H 0.155361 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.657271 15 H 0.201011 16 H 0.196722 17 C -0.626366 18 H 0.177866 19 H 0.180029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050310 2 C 0.011660 3 C -0.012265 4 C -0.001955 5 C 0.013751 6 C -0.019887 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.259538 17 C -0.268471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3869 Y= -0.7308 Z= -0.6573 Tot= 3.5267 N-N= 3.356708924907D+02 E-N=-5.994697034713D+02 KE=-3.431473422929D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|ZH3615|17-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.6811661108,-0.7203702749,0.081343 1597|C,-0.6781169108,0.696301871,0.0946412077|C,-1.8974832699,1.390641 9291,0.0494266309|C,-3.1088539169,0.7003075936,-0.0111637658|C,-3.1148 050883,-0.6980072939,-0.0201950277|C,-1.9101542738,-1.4001025875,0.029 3653943|H,-1.8978230707,2.4797697537,0.0593302727|H,-4.0472163211,1.25 05981662,-0.0498601308|H,-4.0585639179,-1.2392091939,-0.0654691351|H,- 1.9159275866,-2.4895755855,0.023389164|S,1.9595959486,0.196769932,0.64 23337049|O,3.007819009,0.2229318759,-0.3280917988|O,2.2103576088,0.209 6677425,2.0471399754|C,0.5855779548,1.4707963859,0.1667963178|H,0.8597 775644,1.9219354925,-0.7984031869|H,0.5559799478,2.2716061719,0.918080 1265|C,0.5680565136,-1.4830923297,0.1394021635|H,0.6598932882,-2.20824 97422,0.9362797206|H,0.9505955416,-1.8611190867,-0.7999286028||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0429792|RMSD=8.877e-009|RMSF=1.818e- 002|Dipole=-1.300427,0.2230262,-0.4293304|PG=C01 [X(C8H8O2S1)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 19:58:50 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6811661108,-0.7203702749,0.0813431597 C,0,-0.6781169108,0.696301871,0.0946412077 C,0,-1.8974832699,1.3906419291,0.0494266309 C,0,-3.1088539169,0.7003075936,-0.0111637658 C,0,-3.1148050883,-0.6980072939,-0.0201950277 C,0,-1.9101542738,-1.4001025875,0.0293653943 H,0,-1.8978230707,2.4797697537,0.0593302727 H,0,-4.0472163211,1.2505981662,-0.0498601308 H,0,-4.0585639179,-1.2392091939,-0.0654691351 H,0,-1.9159275866,-2.4895755855,0.023389164 S,0,1.9595959486,0.196769932,0.6423337049 O,0,3.007819009,0.2229318759,-0.3280917988 O,0,2.2103576088,0.2096677425,2.0471399754 C,0,0.5855779548,1.4707963859,0.1667963178 H,0,0.8597775644,1.9219354925,-0.7984031869 H,0,0.5559799478,2.2716061719,0.9180801265 C,0,0.5680565136,-1.4830923297,0.1394021635 H,0,0.6598932882,-2.2082497422,0.9362797206 H,0,0.9505955416,-1.8611190867,-0.7999286028 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4054 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4648 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4039 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3956 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3984 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3952 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4287 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.9332 frozen, calculate D2E/DX2 analyt! ! R16 R(11,16) 2.5201 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.2386 frozen, calculate D2E/DX2 analyt! ! R18 R(14,15) 1.1001 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0985 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0813 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0691 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.2293 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 119.696 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4969 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.6141 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 118.8871 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7073 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.6386 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.6539 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9085 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.9833 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1082 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9539 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0645 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9815 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.862 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.2407 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8967 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 122.6532 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 110.0184 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 117.8967 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 111.1668 calculate D2E/DX2 analytically ! ! A23 A(13,11,16) 89.0097 calculate D2E/DX2 analytically ! ! A24 A(2,14,11) 105.8591 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 112.5581 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 113.0052 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 107.9939 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 107.9274 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 116.7964 calculate D2E/DX2 analytically ! ! A30 A(1,17,19) 116.6705 calculate D2E/DX2 analytically ! ! A31 A(18,17,19) 112.0431 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2991 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.1842 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -179.4418 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0415 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.5425 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7363 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) 179.6986 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) -0.5802 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 124.2653 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -99.3317 calculate D2E/DX2 analytically ! ! D11 D(6,1,17,18) -54.8721 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,19) 81.5309 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.1356 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -179.9875 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) -179.633 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,7) 0.5151 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,11) -12.9313 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) 104.8278 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) -132.5916 calculate D2E/DX2 analytically ! ! D20 D(3,2,14,11) 166.555 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,15) -75.6859 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,16) 46.8946 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.3356 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) -179.7521 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) -179.8125 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) 0.0997 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0947 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.8814 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.9932 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.0307 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.348 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.9327 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.6759 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0435 calculate D2E/DX2 analytically ! ! D35 D(12,11,14,2) 124.1825 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,15) 3.4134 calculate D2E/DX2 analytically ! ! D37 D(13,11,14,2) -96.6288 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,15) 142.6021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681166 -0.720370 0.081343 2 6 0 -0.678117 0.696302 0.094641 3 6 0 -1.897483 1.390642 0.049427 4 6 0 -3.108854 0.700308 -0.011164 5 6 0 -3.114805 -0.698007 -0.020195 6 6 0 -1.910154 -1.400103 0.029365 7 1 0 -1.897823 2.479770 0.059330 8 1 0 -4.047216 1.250598 -0.049860 9 1 0 -4.058564 -1.239209 -0.065469 10 1 0 -1.915928 -2.489576 0.023389 11 16 0 1.959596 0.196770 0.642334 12 8 0 3.007819 0.222932 -0.328092 13 8 0 2.210358 0.209668 2.047140 14 6 0 0.585578 1.470796 0.166796 15 1 0 0.859778 1.921935 -0.798403 16 1 0 0.555980 2.271606 0.918080 17 6 0 0.568057 -1.483092 0.139402 18 1 0 0.659893 -2.208250 0.936280 19 1 0 0.950596 -1.861119 -0.799929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416738 0.000000 3 C 2.436559 1.403925 0.000000 4 C 2.814347 2.433042 1.395583 0.000000 5 C 2.435859 2.809757 2.418507 1.398357 0.000000 6 C 1.405400 2.432507 2.790845 2.418728 1.395198 7 H 3.423687 2.160946 1.089173 2.153613 3.403768 8 H 3.902848 3.417449 2.156577 1.088504 2.160401 9 H 3.420170 3.898623 3.405817 2.160237 1.088866 10 H 2.158259 3.418635 3.880349 3.405822 2.156136 11 S 2.851224 2.739896 4.080923 5.135153 5.195105 12 O 3.829630 3.740175 5.056487 6.143453 6.199150 13 O 3.618043 3.520277 4.718041 5.724627 5.784039 14 C 2.532421 1.483905 2.487126 3.778115 4.293193 15 H 3.182804 2.159821 2.933185 4.226364 4.823589 16 H 3.344037 2.163939 2.747752 4.094323 4.813899 17 C 1.464812 2.510918 3.787523 4.278969 3.768992 18 H 2.177876 3.306818 4.503188 4.853948 4.176604 19 H 2.177290 3.161228 4.405327 4.864379 4.299802 6 7 8 9 10 6 C 0.000000 7 H 3.880008 0.000000 8 H 3.405808 2.478442 0.000000 9 H 2.156512 4.302927 2.489882 0.000000 10 H 1.089505 4.969508 4.305422 2.482378 0.000000 11 S 4.230922 4.520140 6.137710 6.227461 4.755968 12 O 5.191192 5.413754 7.134917 7.220844 5.632452 13 O 4.862242 5.097244 6.681181 6.772130 5.329888 14 C 3.806524 2.682696 4.643082 5.382019 4.686432 15 H 4.403823 2.941300 5.008952 5.892377 5.276487 16 H 4.511438 2.608052 4.813396 5.881089 5.438718 17 C 2.482040 4.668110 5.367460 4.637571 2.682656 18 H 2.842664 5.411883 5.923933 4.919998 2.747247 19 H 3.013993 5.262616 5.934940 5.100773 3.047912 11 12 13 14 15 11 S 0.000000 12 O 1.428699 0.000000 13 O 1.427070 2.505563 0.000000 14 C 1.933185 2.769356 2.786763 0.000000 15 H 2.502303 2.778829 3.585114 1.100146 0.000000 16 H 2.520143 3.429508 2.874601 1.098453 1.777886 17 C 2.238584 3.013554 3.033489 2.954068 3.543839 18 H 2.749500 3.608606 3.079655 3.759389 4.484140 19 H 2.707971 2.966154 3.739112 3.488475 3.784145 16 17 18 19 16 H 0.000000 17 C 3.834612 0.000000 18 H 4.481098 1.081342 0.000000 19 H 4.492960 1.082397 1.794276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777511 0.757065 -0.117561 2 6 0 0.698857 -0.657385 -0.134590 3 6 0 1.875542 -1.416416 -0.033134 4 6 0 3.118556 -0.792312 0.081161 5 6 0 3.198557 0.603592 0.102414 6 6 0 2.036265 1.369503 0.007370 7 1 0 1.817772 -2.503977 -0.046188 8 1 0 4.023758 -1.392306 0.155033 9 1 0 4.166888 1.093162 0.193444 10 1 0 2.099581 2.457022 0.025130 11 16 0 -1.958573 -0.022604 0.070705 12 8 0 -2.868488 0.021905 -1.029865 13 8 0 -2.394094 -0.041411 1.429563 14 6 0 -0.601870 -1.362827 -0.246097 15 1 0 -0.768540 -1.784858 -1.248311 16 1 0 -0.714153 -2.174458 0.485509 17 6 0 -0.426865 1.585817 -0.208788 18 1 0 -0.585830 2.303717 0.584086 19 1 0 -0.660968 1.997180 -1.182214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3923572 0.6354699 0.5640495 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 335.6708924907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che2.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=1902581. 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) = -0.429792101833E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.72D-01 Max=3.38D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=5.10D-02 Max=4.59D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.14D-02 Max=8.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=2.91D-03 Max=2.42D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=8.00D-04 Max=6.94D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.08D-04 Max=2.70D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.94D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.64D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.70D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.46D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=2.09D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.22D-08 Max=3.84D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.07D-09 Max=6.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 98.99 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 -- -1.18561 -1.10827 -1.09050 -1.01238 -0.98741 Alpha occ. eigenvalues -- -0.89754 -0.86612 -0.78378 -0.74483 -0.72885 Alpha occ. eigenvalues -- -0.63340 -0.59569 -0.58672 -0.58293 -0.55486 Alpha occ. eigenvalues -- -0.54618 -0.54046 -0.53600 -0.52558 -0.52285 Alpha occ. eigenvalues -- -0.47264 -0.46522 -0.45416 -0.45195 -0.44723 Alpha occ. eigenvalues -- -0.42885 -0.36612 -0.35724 -0.34829 Alpha virt. eigenvalues -- -0.03832 0.00172 0.00402 0.05073 0.08711 Alpha virt. eigenvalues -- 0.08933 0.11102 0.12598 0.14315 0.15838 Alpha virt. eigenvalues -- 0.17069 0.17455 0.17615 0.17868 0.18279 Alpha virt. eigenvalues -- 0.19883 0.20543 0.20791 0.21047 0.21842 Alpha virt. eigenvalues -- 0.22104 0.22296 0.23200 0.27513 0.28173 Alpha virt. eigenvalues -- 0.28384 0.30284 0.32301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.949690 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.988340 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162778 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133812 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.849487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851383 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852437 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844639 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.897578 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.812956 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.803071 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.657271 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.798989 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.803278 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.626366 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822134 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.819971 Mulliken charges: 1 1 C 0.050310 2 C 0.011660 3 C -0.162778 4 C -0.150572 5 C -0.133812 6 C -0.175248 7 H 0.150513 8 H 0.148617 9 H 0.147563 10 H 0.155361 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.657271 15 H 0.201011 16 H 0.196722 17 C -0.626366 18 H 0.177866 19 H 0.180029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050310 2 C 0.011660 3 C -0.012265 4 C -0.001955 5 C 0.013751 6 C -0.019887 11 S 2.102422 12 O -0.812956 13 O -0.803071 14 C -0.259538 17 C -0.268471 APT charges: 1 1 C 0.080679 2 C 0.031613 3 C -0.154695 4 C -0.222960 5 C -0.160103 6 C -0.215022 7 H 0.174761 8 H 0.189700 9 H 0.187447 10 H 0.188899 11 S 3.071952 12 O -1.248378 13 O -1.212097 14 C -0.799303 15 H 0.204360 16 H 0.216482 17 C -0.670980 18 H 0.173215 19 H 0.164438 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080679 2 C 0.031613 3 C 0.020066 4 C -0.033260 5 C 0.027344 6 C -0.026123 11 S 3.071952 12 O -1.248378 13 O -1.212097 14 C -0.378461 17 C -0.333327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3869 Y= -0.7308 Z= -0.6573 Tot= 3.5267 N-N= 3.356708924907D+02 E-N=-5.994697034707D+02 KE=-3.431473422753D+01 Exact polarizability: 145.174 10.282 104.486 2.573 -1.277 47.303 Approx polarizability: 101.094 7.318 94.198 4.344 -1.055 38.413 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 --- -4.8206 -0.0162 -0.0079 0.3071 58.6718 75.7465 Low frequencies --- 98.8618 126.4837 136.4184 Diagonal vibrational polarizability: 64.2056757 53.5855151 42.5449200 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 -- 88.6720 122.2733 135.7630 Red. masses -- 5.6860 5.1794 7.8441 Frc consts -- 0.0263 0.0456 0.0852 IR Inten -- 6.9229 0.4883 6.3305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.04 0.04 -0.06 -0.13 -0.13 -0.01 2 6 -0.01 0.03 -0.11 0.00 0.04 0.06 -0.01 -0.14 0.01 3 6 -0.03 0.01 0.04 -0.03 0.02 0.23 0.02 -0.05 0.09 4 6 -0.04 -0.02 0.19 -0.01 -0.01 0.14 -0.03 0.07 0.10 5 6 -0.01 -0.02 0.17 0.05 -0.01 -0.16 -0.14 0.08 -0.03 6 6 0.02 0.00 0.03 0.07 0.01 -0.23 -0.20 -0.01 -0.09 7 1 -0.05 0.01 0.04 -0.07 0.02 0.41 0.11 -0.06 0.16 8 1 -0.06 -0.03 0.31 -0.03 -0.03 0.28 0.02 0.16 0.19 9 1 -0.01 -0.03 0.29 0.08 -0.03 -0.31 -0.18 0.16 -0.07 10 1 0.03 0.00 0.02 0.11 0.01 -0.41 -0.29 0.00 -0.17 11 16 -0.01 -0.02 -0.02 -0.04 -0.03 0.02 0.16 0.08 -0.04 12 8 -0.23 -0.03 0.17 0.00 0.18 -0.01 0.10 0.27 0.02 13 8 0.27 -0.03 0.07 -0.09 -0.30 0.00 0.22 0.01 -0.01 14 6 0.00 0.03 -0.23 0.01 0.04 -0.07 -0.03 -0.09 -0.07 15 1 0.00 0.21 -0.31 0.07 0.15 -0.13 -0.01 -0.07 -0.07 16 1 -0.01 -0.09 -0.37 -0.02 -0.04 -0.16 -0.12 -0.10 -0.10 17 6 0.05 0.06 -0.20 0.07 0.09 0.06 -0.28 -0.30 0.07 18 1 0.04 0.13 -0.28 0.11 0.02 0.13 -0.19 -0.27 0.10 19 1 0.01 -0.08 -0.25 -0.04 0.12 0.11 -0.17 -0.10 0.11 4 5 6 A A A Frequencies -- 218.5341 234.7579 273.0606 Red. masses -- 3.8770 3.2592 6.9788 Frc consts -- 0.1091 0.1058 0.3066 IR Inten -- 7.5315 5.2785 5.8692 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.17 0.00 -0.02 0.10 0.08 -0.14 -0.01 2 6 0.01 -0.02 -0.14 0.01 -0.02 0.14 0.14 -0.14 -0.04 3 6 0.03 0.00 -0.17 0.03 0.00 0.08 0.24 -0.02 0.00 4 6 0.00 0.02 0.07 0.04 0.02 -0.15 0.19 0.08 0.05 5 6 -0.02 0.02 0.18 0.02 0.02 -0.06 0.10 0.09 0.01 6 6 -0.01 0.00 -0.06 -0.01 0.00 0.17 0.03 -0.03 -0.04 7 1 0.06 0.00 -0.30 0.04 0.00 0.14 0.35 -0.03 -0.01 8 1 0.00 0.03 0.18 0.07 0.03 -0.37 0.23 0.15 0.11 9 1 -0.05 0.03 0.42 0.02 0.03 -0.17 0.06 0.18 0.01 10 1 -0.03 0.00 -0.09 -0.04 0.00 0.29 -0.07 -0.03 -0.07 11 16 0.00 0.00 0.07 -0.02 0.00 -0.03 -0.10 0.01 0.01 12 8 0.09 0.16 0.01 -0.08 0.16 0.02 -0.24 0.10 0.12 13 8 -0.11 -0.11 0.04 0.03 -0.11 -0.02 -0.27 0.18 -0.03 14 6 0.00 -0.04 0.14 0.01 -0.02 0.07 0.08 -0.04 -0.13 15 1 -0.14 -0.26 0.26 0.08 -0.07 0.09 0.04 0.21 -0.22 16 1 0.12 0.12 0.35 -0.04 0.02 0.12 0.01 -0.15 -0.29 17 6 0.02 -0.01 -0.14 0.02 -0.03 -0.20 0.02 -0.20 0.05 18 1 0.09 0.10 -0.24 -0.08 0.20 -0.44 0.07 -0.22 0.09 19 1 -0.10 -0.16 -0.19 0.12 -0.33 -0.36 0.03 -0.13 0.08 7 8 9 A A A Frequencies -- 294.9815 369.2836 408.6147 Red. masses -- 2.7697 8.2264 2.7580 Frc consts -- 0.1420 0.6610 0.2713 IR Inten -- 4.9405 159.3900 45.8882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.04 0.08 0.06 0.00 0.04 0.19 2 6 -0.01 0.00 -0.01 0.09 0.08 0.06 -0.02 0.04 0.19 3 6 -0.02 -0.01 0.05 0.00 -0.03 -0.06 -0.01 0.02 -0.15 4 6 -0.02 0.00 -0.02 0.03 -0.10 0.02 -0.02 -0.01 0.04 5 6 -0.03 0.00 -0.03 0.03 -0.10 0.03 0.01 -0.01 0.05 6 6 -0.03 0.00 0.06 0.07 0.01 -0.05 0.05 0.02 -0.15 7 1 -0.03 -0.01 0.11 -0.09 -0.03 -0.20 0.00 0.02 -0.53 8 1 -0.02 0.01 -0.07 0.01 -0.12 0.05 -0.03 -0.03 0.08 9 1 -0.02 0.00 -0.09 0.04 -0.13 0.07 0.02 -0.04 0.10 10 1 -0.04 0.00 0.12 0.18 0.00 -0.16 0.10 0.02 -0.52 11 16 0.03 0.00 0.11 0.12 0.23 -0.01 -0.02 -0.07 0.00 12 8 0.19 -0.03 -0.02 -0.10 -0.22 0.13 0.01 0.06 -0.03 13 8 -0.12 0.04 0.06 -0.15 -0.24 -0.09 0.04 0.05 0.01 14 6 0.00 0.03 -0.17 0.01 0.28 0.03 0.00 0.01 -0.01 15 1 -0.04 0.41 -0.34 0.03 0.25 0.04 0.16 0.18 -0.12 16 1 -0.01 -0.25 -0.49 -0.09 0.27 0.01 -0.05 -0.13 -0.18 17 6 -0.01 -0.02 -0.11 -0.23 -0.22 -0.05 -0.02 -0.04 -0.02 18 1 0.02 0.20 -0.30 -0.24 0.01 -0.24 -0.18 0.09 -0.17 19 1 -0.07 -0.28 -0.21 -0.07 -0.30 -0.16 0.07 -0.23 -0.13 10 11 12 A A A Frequencies -- 422.2293 454.7955 465.4985 Red. masses -- 5.2943 2.3925 8.1604 Frc consts -- 0.5561 0.2916 1.0418 IR Inten -- 97.4569 3.7207 127.4640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.18 0.06 -0.01 -0.01 0.13 -0.05 -0.06 0.11 2 6 -0.01 -0.18 0.11 0.01 0.00 -0.13 -0.07 -0.07 0.06 3 6 0.11 -0.06 -0.05 0.01 0.01 -0.10 -0.07 -0.05 -0.06 4 6 0.05 0.08 0.00 -0.01 0.00 0.19 -0.14 0.05 0.04 5 6 -0.04 0.08 0.04 0.03 0.01 -0.18 -0.12 0.05 -0.04 6 6 -0.11 -0.06 -0.08 0.00 0.00 0.09 -0.10 0.04 -0.02 7 1 0.25 -0.06 -0.21 0.03 0.01 -0.22 0.00 -0.05 -0.23 8 1 0.11 0.17 -0.03 -0.05 0.00 0.56 -0.11 0.10 0.10 9 1 -0.10 0.18 0.10 0.06 0.01 -0.55 -0.11 0.04 -0.13 10 1 -0.22 -0.05 -0.28 -0.02 0.00 0.19 -0.16 0.05 -0.16 11 16 -0.08 0.18 0.02 -0.02 0.02 0.01 0.26 -0.03 -0.04 12 8 0.04 -0.13 -0.10 0.01 -0.01 -0.02 -0.09 -0.01 0.28 13 8 0.08 -0.13 0.07 0.02 -0.01 0.02 -0.21 0.01 -0.20 14 6 -0.08 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.16 -0.02 15 1 -0.13 0.17 -0.07 -0.11 -0.15 0.08 0.05 -0.18 -0.03 16 1 -0.31 -0.04 -0.10 0.07 0.10 0.14 -0.05 -0.19 -0.05 17 6 0.17 0.15 -0.01 0.01 -0.01 -0.01 0.21 0.24 -0.03 18 1 0.31 0.18 -0.02 -0.07 0.13 -0.15 0.20 0.26 -0.05 19 1 0.27 0.11 -0.04 0.09 -0.18 -0.11 0.35 0.25 -0.05 13 14 15 A A A Frequencies -- 522.3417 579.9937 620.1456 Red. masses -- 6.2441 6.5290 3.6721 Frc consts -- 1.0038 1.2940 0.8320 IR Inten -- 0.3226 10.7976 55.4338 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.09 0.00 -0.13 0.01 0.03 0.04 0.03 0.17 2 6 -0.17 -0.07 -0.04 -0.22 0.01 -0.02 -0.01 0.03 -0.15 3 6 -0.15 0.05 0.00 -0.01 0.35 0.02 -0.07 -0.01 0.07 4 6 -0.19 0.18 -0.03 0.20 0.04 0.00 -0.08 0.00 -0.07 5 6 0.16 0.17 0.03 0.29 -0.02 0.04 -0.01 0.00 0.07 6 6 0.16 0.13 0.01 0.05 -0.31 -0.02 0.06 0.08 -0.07 7 1 0.00 0.04 0.08 0.02 0.33 0.03 -0.10 -0.01 0.27 8 1 -0.24 0.08 -0.05 0.03 -0.21 -0.06 -0.08 -0.02 -0.22 9 1 0.23 0.00 0.07 0.18 0.16 0.06 0.03 -0.10 0.19 10 1 -0.01 0.13 0.03 0.06 -0.29 -0.08 0.10 0.08 -0.33 11 16 0.02 -0.02 -0.01 0.05 0.03 0.00 -0.04 0.10 0.01 12 8 0.01 -0.04 0.00 0.01 -0.02 0.04 -0.01 -0.03 -0.02 13 8 0.01 -0.03 -0.01 -0.02 -0.01 -0.03 -0.01 -0.01 0.03 14 6 -0.29 0.06 0.01 -0.14 -0.17 -0.05 0.17 -0.26 -0.10 15 1 -0.32 -0.02 0.03 -0.20 -0.20 -0.02 0.02 -0.43 0.04 16 1 -0.28 0.03 0.01 -0.15 -0.16 -0.04 0.25 -0.05 0.13 17 6 0.16 -0.26 0.03 -0.13 0.07 -0.01 0.00 -0.03 0.06 18 1 0.16 -0.25 0.02 -0.16 0.13 -0.07 -0.07 0.19 -0.16 19 1 0.22 -0.25 0.01 -0.12 0.03 -0.04 0.04 -0.35 -0.10 16 17 18 A A A Frequencies -- 653.2068 749.5726 796.2596 Red. masses -- 3.3670 1.2881 1.1728 Frc consts -- 0.8464 0.4264 0.4381 IR Inten -- 52.8384 6.0342 56.2624 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.19 0.00 0.00 0.06 0.00 0.00 -0.03 2 6 -0.05 0.02 0.21 0.01 0.00 -0.04 0.00 0.00 -0.01 3 6 -0.05 0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.05 4 6 -0.08 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.06 5 6 0.04 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.06 6 6 0.05 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.05 7 1 -0.04 0.02 -0.40 0.00 0.00 0.02 0.03 0.00 -0.40 8 1 -0.11 -0.04 0.14 0.01 0.00 -0.07 0.05 0.01 -0.55 9 1 0.09 -0.07 -0.18 0.01 0.00 -0.06 0.05 0.01 -0.54 10 1 0.04 0.04 0.34 0.01 0.01 -0.13 0.03 0.00 -0.36 11 16 -0.02 0.08 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 -0.01 -0.01 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 13 8 -0.01 -0.03 0.02 -0.02 -0.01 0.04 0.00 0.00 0.00 14 6 0.12 -0.22 0.01 0.00 0.00 -0.02 0.00 0.02 -0.04 15 1 0.25 0.05 -0.11 -0.03 -0.03 0.00 -0.04 -0.13 0.04 16 1 -0.02 -0.34 -0.19 0.03 0.03 0.02 0.03 0.13 0.10 17 6 -0.02 -0.05 -0.06 -0.01 -0.01 -0.12 0.00 -0.01 0.00 18 1 0.04 -0.29 0.20 -0.43 -0.47 0.22 0.14 0.00 0.03 19 1 -0.14 0.24 0.10 0.48 0.52 0.00 -0.16 -0.01 0.04 19 20 21 A A A Frequencies -- 830.6022 862.7007 878.9888 Red. masses -- 6.0144 1.5475 3.2271 Frc consts -- 2.4447 0.6786 1.4690 IR Inten -- 1.8943 33.1568 5.2082 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 -0.01 0.00 0.02 0.01 -0.03 -0.12 0.00 2 6 -0.10 0.03 0.01 0.01 -0.01 -0.08 -0.04 0.12 -0.02 3 6 0.07 0.24 0.01 0.01 -0.01 -0.03 -0.07 0.19 -0.02 4 6 0.29 -0.19 0.03 0.00 0.00 0.01 -0.05 -0.01 -0.01 5 6 -0.30 -0.16 -0.03 0.00 0.00 0.04 -0.07 0.00 0.00 6 6 -0.04 0.26 0.00 0.01 0.02 0.03 -0.09 -0.15 0.00 7 1 -0.09 0.23 -0.05 0.00 -0.01 0.21 -0.25 0.19 0.06 8 1 0.32 -0.09 0.02 0.01 0.00 -0.09 -0.13 -0.11 0.02 9 1 -0.31 -0.05 -0.01 0.04 -0.02 -0.27 -0.13 0.10 -0.06 10 1 0.15 0.23 0.06 0.06 0.02 -0.28 -0.25 -0.13 -0.13 11 16 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 12 8 0.00 -0.01 0.00 -0.03 0.01 -0.02 -0.01 0.00 0.00 13 8 0.00 -0.01 0.00 0.02 -0.01 -0.04 0.01 0.00 -0.01 14 6 -0.17 -0.11 -0.03 -0.01 -0.05 0.17 0.18 0.10 0.05 15 1 -0.23 -0.13 0.00 -0.27 0.55 -0.07 0.27 0.22 -0.03 16 1 -0.20 -0.11 -0.04 0.16 -0.48 -0.33 0.39 0.02 -0.01 17 6 0.13 -0.11 0.02 -0.01 0.01 0.00 0.15 -0.15 0.01 18 1 0.13 -0.10 0.02 -0.02 0.01 0.01 0.38 -0.12 0.05 19 1 0.16 -0.12 0.00 -0.05 0.02 0.01 0.30 -0.09 0.00 22 23 24 A A A Frequencies -- 900.1054 948.6646 981.8830 Red. masses -- 1.3352 1.4128 1.6200 Frc consts -- 0.6374 0.7491 0.9202 IR Inten -- 3.5511 0.8486 0.4164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 2 6 0.00 0.00 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 -0.01 0.00 0.09 0.00 0.00 -0.11 -0.01 0.00 0.09 4 6 -0.01 0.00 0.06 0.00 0.01 0.07 0.01 0.00 -0.15 5 6 0.00 0.00 -0.04 -0.01 -0.01 0.08 -0.01 0.00 0.14 6 6 0.00 -0.01 -0.10 0.00 0.00 -0.09 0.00 0.00 -0.07 7 1 0.04 0.01 -0.52 -0.04 0.00 0.52 0.03 0.00 -0.34 8 1 0.03 0.00 -0.40 0.02 0.00 -0.35 -0.05 0.00 0.61 9 1 -0.03 0.00 0.24 0.03 0.02 -0.44 0.05 0.01 -0.59 10 1 -0.06 -0.01 0.57 -0.04 -0.01 0.42 -0.03 -0.01 0.25 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.16 -0.01 0.22 -0.05 -0.02 -0.06 0.01 0.01 16 1 0.14 -0.12 -0.08 -0.17 0.04 0.01 0.05 -0.01 0.00 17 6 0.00 0.00 0.02 0.00 0.01 0.04 0.00 0.00 0.03 18 1 -0.13 0.04 -0.05 -0.17 0.07 -0.08 -0.11 0.04 -0.04 19 1 0.18 -0.04 -0.05 0.22 -0.08 -0.07 0.13 -0.05 -0.04 25 26 27 A A A Frequencies -- 1008.2367 1013.9108 1039.4516 Red. masses -- 1.5236 14.8742 1.5843 Frc consts -- 0.9125 9.0091 1.0085 IR Inten -- 37.1972 532.0627 39.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.13 -0.02 -0.01 -0.03 -0.04 -0.05 -0.05 2 6 0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.03 0.07 0.06 3 6 -0.03 0.00 0.02 0.04 -0.03 -0.01 0.07 -0.03 -0.02 4 6 0.01 0.02 0.00 0.00 -0.03 0.00 -0.02 -0.06 0.00 5 6 0.00 -0.02 -0.04 0.01 0.03 -0.01 0.00 0.06 0.00 6 6 -0.04 -0.02 0.08 0.04 0.03 0.02 0.07 0.02 0.02 7 1 0.04 0.00 -0.12 -0.01 -0.02 0.03 -0.10 -0.02 0.08 8 1 -0.02 -0.02 0.01 0.04 0.05 0.00 0.09 0.09 0.00 9 1 -0.05 0.05 0.11 0.06 -0.08 0.02 0.09 -0.12 0.01 10 1 0.04 -0.01 -0.36 0.00 0.03 -0.05 -0.07 0.03 -0.05 11 16 0.00 0.00 0.00 -0.30 0.02 0.05 0.01 -0.01 0.00 12 8 -0.01 0.00 0.00 0.39 -0.03 0.47 -0.02 0.00 -0.02 13 8 0.00 0.00 0.01 0.18 0.00 -0.56 -0.01 0.00 0.02 14 6 0.01 0.00 0.02 0.00 -0.02 -0.02 -0.03 0.00 -0.04 15 1 0.17 0.02 -0.03 -0.03 0.03 0.00 -0.34 -0.10 0.07 16 1 -0.17 -0.01 -0.02 0.03 0.10 0.08 0.43 -0.05 0.01 17 6 0.01 0.02 0.12 -0.06 -0.04 0.02 -0.09 -0.02 0.04 18 1 -0.54 0.16 -0.18 0.08 0.07 -0.08 0.26 0.32 -0.20 19 1 0.53 -0.26 -0.17 0.32 0.09 -0.01 0.53 0.26 -0.02 28 29 30 A A A Frequencies -- 1045.5347 1075.4984 1150.8172 Red. masses -- 1.2517 2.0433 1.3828 Frc consts -- 0.8062 1.3925 1.0790 IR Inten -- 23.3587 6.0018 9.7828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.06 0.11 0.01 -0.01 0.01 0.00 2 6 0.01 0.01 -0.09 0.07 -0.10 0.03 -0.03 0.01 -0.01 3 6 0.01 0.00 0.03 -0.11 0.02 -0.02 0.05 0.04 0.01 4 6 0.00 -0.02 -0.01 0.03 0.12 0.01 -0.07 0.06 -0.01 5 6 0.01 0.01 0.00 0.03 -0.12 0.00 -0.09 -0.05 -0.01 6 6 0.03 0.03 0.00 -0.11 0.00 -0.01 0.05 -0.07 0.00 7 1 -0.04 0.01 -0.14 0.29 0.00 0.06 0.45 0.02 0.03 8 1 0.00 -0.01 0.01 -0.17 -0.18 -0.01 0.23 0.51 0.02 9 1 0.05 -0.07 0.01 -0.12 0.17 -0.01 0.06 -0.34 0.00 10 1 0.02 0.02 -0.02 0.35 -0.03 0.05 0.50 -0.10 0.04 11 16 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 0.06 0.03 0.00 -0.02 -0.03 0.02 0.01 15 1 0.60 0.03 -0.09 -0.26 -0.02 0.04 0.17 -0.10 0.02 16 1 -0.49 -0.05 -0.08 0.15 0.02 0.03 0.14 -0.09 -0.08 17 6 -0.06 -0.02 -0.01 -0.05 -0.05 0.00 0.01 -0.01 0.00 18 1 0.40 0.21 -0.10 0.48 0.24 -0.13 -0.02 -0.04 0.02 19 1 0.21 0.26 0.04 0.30 0.32 0.06 -0.01 -0.04 -0.01 31 32 33 A A A Frequencies -- 1156.1342 1169.2126 1212.6033 Red. masses -- 1.4037 1.1833 11.0744 Frc consts -- 1.1055 0.9530 9.5941 IR Inten -- 4.7633 19.7321 443.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 2 6 0.00 0.07 0.00 0.02 0.03 0.01 0.00 0.00 0.00 3 6 -0.03 -0.10 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 7 1 -0.38 -0.07 -0.04 -0.21 0.02 -0.01 -0.01 0.00 0.01 8 1 0.26 0.35 0.03 0.13 0.25 0.02 0.03 0.05 0.01 9 1 -0.29 0.62 -0.02 0.00 -0.02 0.00 0.03 -0.06 0.01 10 1 0.20 -0.07 0.02 0.18 -0.05 0.02 -0.06 0.00 0.01 11 16 0.00 0.01 0.00 0.01 -0.01 0.01 0.07 -0.01 0.39 12 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.25 0.01 -0.32 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.12 0.01 -0.40 14 6 -0.06 -0.02 0.00 0.07 -0.06 -0.01 -0.01 0.03 -0.05 15 1 0.11 -0.17 0.04 -0.45 0.38 -0.09 0.34 -0.49 0.11 16 1 0.09 -0.16 -0.13 -0.54 0.31 0.27 -0.20 0.00 -0.11 17 6 0.03 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.04 18 1 0.08 -0.04 0.03 0.06 0.00 0.00 -0.08 -0.07 -0.01 19 1 0.03 -0.03 0.00 0.07 0.01 0.00 0.08 0.22 0.03 34 35 36 A A A Frequencies -- 1237.4132 1247.8344 1272.2711 Red. masses -- 1.2212 1.1696 1.1873 Frc consts -- 1.1018 1.0730 1.1323 IR Inten -- 28.8918 75.0009 106.1690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.04 0.01 -0.01 0.05 -0.04 0.00 2 6 -0.04 0.02 0.00 0.05 0.04 0.01 -0.02 -0.01 0.00 3 6 0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.03 0.00 4 6 -0.04 -0.04 0.00 -0.04 0.00 0.00 -0.03 -0.01 0.00 5 6 -0.04 0.04 0.00 -0.02 0.03 0.00 -0.03 -0.01 0.00 6 6 0.07 0.01 0.01 0.00 -0.02 0.00 0.04 -0.02 0.00 7 1 0.36 -0.03 0.03 0.00 0.01 0.00 0.03 0.03 0.00 8 1 -0.27 -0.39 -0.03 -0.21 -0.26 -0.02 0.01 0.04 0.00 9 1 -0.26 0.49 -0.02 -0.01 0.00 0.00 -0.12 0.17 -0.01 10 1 0.43 -0.01 0.04 0.18 -0.02 0.02 -0.08 -0.01 -0.01 11 16 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 13 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 6 -0.01 -0.02 0.00 0.03 0.04 0.01 0.05 0.04 0.01 15 1 0.09 0.21 -0.11 -0.31 -0.42 0.26 -0.14 -0.16 0.12 16 1 0.07 0.15 0.18 -0.39 -0.27 -0.40 -0.17 -0.10 -0.17 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.01 18 1 -0.05 -0.01 0.00 0.12 -0.14 0.15 -0.36 0.34 -0.41 19 1 -0.01 -0.01 -0.01 0.11 -0.18 -0.10 -0.30 0.46 0.30 37 38 39 A A A Frequencies -- 1278.7624 1305.5661 1368.4904 Red. masses -- 1.2812 2.8850 3.8721 Frc consts -- 1.2344 2.8973 4.2725 IR Inten -- 0.0800 15.3142 11.8666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.01 -0.07 0.11 0.00 0.21 -0.06 0.02 2 6 0.00 0.10 0.00 0.16 0.13 0.01 0.19 -0.04 0.02 3 6 -0.01 -0.03 0.00 0.10 -0.04 0.01 0.11 0.13 0.01 4 6 -0.02 -0.03 0.00 -0.02 0.07 0.00 -0.14 0.11 -0.01 5 6 -0.01 -0.03 0.00 -0.03 0.04 0.00 -0.14 -0.12 -0.01 6 6 0.03 -0.04 0.00 -0.08 -0.08 -0.01 0.14 -0.10 0.01 7 1 0.68 -0.06 0.06 -0.15 -0.01 -0.01 -0.49 0.15 -0.04 8 1 0.05 0.07 0.01 -0.33 -0.43 -0.03 -0.23 -0.04 -0.02 9 1 -0.09 0.14 -0.01 0.19 -0.41 0.01 -0.30 0.23 -0.03 10 1 -0.64 0.01 -0.06 0.02 -0.07 0.00 -0.45 -0.06 -0.04 11 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 14 6 -0.01 -0.03 0.00 -0.18 -0.11 -0.02 -0.11 -0.05 -0.01 15 1 -0.09 0.02 -0.01 0.11 0.10 -0.12 0.06 0.03 -0.06 16 1 -0.16 0.01 0.01 0.14 0.03 0.14 0.12 0.00 0.06 17 6 0.01 -0.02 0.00 0.15 -0.11 0.01 -0.16 0.12 -0.02 18 1 0.12 -0.04 0.05 -0.18 0.13 -0.25 0.08 -0.02 0.13 19 1 0.07 -0.04 -0.03 -0.15 0.22 0.21 0.02 -0.08 -0.12 40 41 42 A A A Frequencies -- 1487.1589 1538.9193 1622.7774 Red. masses -- 5.0509 5.5262 10.6176 Frc consts -- 6.5817 7.7109 16.4738 IR Inten -- 9.4730 70.5268 5.1605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.07 -0.03 -0.25 0.26 -0.02 -0.14 -0.40 -0.02 2 6 0.28 -0.04 0.03 -0.21 -0.23 -0.02 -0.07 0.41 0.00 3 6 -0.02 0.18 0.00 0.22 -0.04 0.02 -0.05 -0.20 0.00 4 6 -0.21 -0.15 -0.02 -0.05 0.15 0.00 0.18 0.45 0.02 5 6 0.21 -0.15 0.02 -0.02 -0.17 0.00 0.07 -0.44 0.00 6 6 -0.02 0.18 0.00 0.20 0.04 0.02 0.06 0.19 0.01 7 1 0.14 0.14 0.01 -0.47 0.00 -0.04 -0.01 -0.11 0.00 8 1 0.24 0.50 0.03 -0.17 -0.09 -0.01 -0.13 -0.10 -0.01 9 1 -0.13 0.48 -0.01 -0.17 0.18 -0.01 -0.12 0.08 -0.01 10 1 0.01 0.15 0.00 -0.46 0.08 -0.04 -0.03 0.10 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.09 -0.03 -0.01 0.07 0.07 0.01 0.00 -0.03 0.00 15 1 0.01 -0.03 0.00 0.10 0.01 -0.01 -0.09 0.01 0.02 16 1 0.06 -0.02 0.00 0.11 0.02 0.02 -0.14 0.00 -0.04 17 6 0.08 -0.03 0.01 0.10 -0.10 0.01 0.00 0.02 0.00 18 1 -0.06 -0.02 -0.02 0.10 -0.06 0.02 -0.12 0.02 -0.05 19 1 -0.01 -0.02 0.02 0.11 -0.03 0.00 -0.08 0.00 0.03 43 44 45 A A A Frequencies -- 1648.0516 2677.6477 2713.5857 Red. masses -- 11.0252 1.0909 1.0976 Frc consts -- 17.6432 4.6085 4.7619 IR Inten -- 3.2047 117.9941 100.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.50 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.28 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.19 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.16 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.01 0.01 0.00 -0.02 0.09 0.00 0.00 0.00 15 1 -0.01 0.02 -0.02 -0.13 -0.31 -0.66 0.00 0.00 0.00 16 1 -0.06 0.02 0.01 0.09 0.51 -0.42 0.00 0.01 -0.01 17 6 -0.04 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.09 18 1 0.02 0.03 -0.02 0.00 0.00 0.00 0.12 -0.46 -0.46 19 1 -0.02 0.03 0.02 0.00 -0.01 0.01 -0.18 0.31 -0.65 46 47 48 A A A Frequencies -- 2743.9021 2748.4869 2753.6240 Red. masses -- 1.0491 1.0685 1.0692 Frc consts -- 4.6538 4.7556 4.7767 IR Inten -- 131.8622 27.1757 49.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.02 0.00 0.01 0.03 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.03 0.01 0.00 5 6 -0.01 0.00 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.00 7 1 -0.01 -0.25 0.00 -0.02 -0.34 0.00 0.03 0.59 0.01 8 1 -0.06 0.04 0.00 -0.42 0.28 -0.03 0.39 -0.26 0.03 9 1 0.07 0.04 0.01 0.53 0.27 0.05 0.31 0.16 0.03 10 1 0.00 -0.05 0.00 -0.03 -0.47 -0.01 -0.03 -0.53 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.10 0.24 0.59 -0.02 -0.05 -0.13 0.01 0.03 0.07 16 1 0.08 0.51 -0.47 -0.02 -0.12 0.11 0.01 0.07 -0.07 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.06 0.07 0.00 0.00 0.00 -0.01 0.04 0.05 19 1 -0.02 0.03 -0.07 0.00 0.00 -0.01 -0.02 0.02 -0.06 49 50 51 A A A Frequencies -- 2757.4808 2765.9523 2770.2976 Red. masses -- 1.0715 1.0682 1.0574 Frc consts -- 4.8003 4.8150 4.7815 IR Inten -- 223.9610 171.1688 128.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.02 -0.02 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 5 6 -0.03 -0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 6 6 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.03 0.53 0.01 0.02 0.37 0.00 -0.01 -0.23 0.00 8 1 -0.31 0.21 -0.03 -0.44 0.29 -0.04 0.24 -0.16 0.02 9 1 0.42 0.21 0.04 -0.39 -0.20 -0.04 0.26 0.13 0.02 10 1 0.03 0.57 0.01 -0.01 -0.25 0.00 0.02 0.30 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.01 0.03 0.07 0.00 0.00 0.01 -0.02 -0.04 -0.09 16 1 0.01 0.06 -0.06 0.00 0.01 -0.01 -0.01 -0.08 0.07 17 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.04 0.00 18 1 0.01 -0.04 -0.04 -0.07 0.27 0.31 -0.10 0.39 0.45 19 1 0.01 -0.02 0.06 -0.09 0.14 -0.34 -0.12 0.20 -0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 754.377832840.010523199.61468 X 0.99999 -0.00033 0.00346 Y 0.00031 0.99999 0.00324 Z -0.00346 -0.00324 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11481 0.03050 0.02707 Rotational constants (GHZ): 2.39236 0.63547 0.56405 Zero-point vibrational energy 350640.7 (Joules/Mol) 83.80514 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.58 175.92 195.33 314.42 337.76 (Kelvin) 392.87 424.41 531.32 587.90 607.49 654.35 669.75 751.53 834.48 892.25 939.82 1078.47 1145.64 1195.05 1241.23 1264.67 1295.05 1364.92 1412.71 1450.63 1458.79 1495.54 1504.29 1547.40 1655.77 1663.42 1682.23 1744.66 1780.36 1795.35 1830.51 1839.85 1878.42 1968.95 2139.69 2214.16 2334.81 2371.18 3852.53 3904.24 3947.86 3954.45 3961.85 3967.39 3979.58 3985.84 Zero-point correction= 0.133552 (Hartree/Particle) Thermal correction to Energy= 0.143352 Thermal correction to Enthalpy= 0.144297 Thermal correction to Gibbs Free Energy= 0.098472 Sum of electronic and zero-point Energies= 0.090573 Sum of electronic and thermal Energies= 0.100373 Sum of electronic and thermal Enthalpies= 0.101317 Sum of electronic and thermal Free Energies= 0.055493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.955 38.236 96.446 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.306 Vibrational 88.178 32.274 24.875 Vibration 1 0.601 1.957 3.689 Vibration 2 0.610 1.931 3.064 Vibration 3 0.614 1.918 2.863 Vibration 4 0.646 1.813 1.971 Vibration 5 0.655 1.788 1.842 Vibration 6 0.676 1.723 1.577 Vibration 7 0.689 1.683 1.445 Vibration 8 0.742 1.535 1.083 Vibration 9 0.773 1.452 0.932 Vibration 10 0.785 1.422 0.884 Vibration 11 0.813 1.350 0.781 Vibration 12 0.823 1.327 0.750 Vibration 13 0.877 1.201 0.605 Vibration 14 0.937 1.075 0.485 Vibration 15 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.508404D-45 -45.293791 -104.292809 Total V=0 0.136688D+17 16.135731 37.153893 Vib (Bot) 0.633643D-59 -59.198155 -136.308790 Vib (Bot) 1 0.231925D+01 0.365347 0.841243 Vib (Bot) 2 0.167043D+01 0.222828 0.513081 Vib (Bot) 3 0.149941D+01 0.175921 0.405073 Vib (Bot) 4 0.905694D+00 -0.043019 -0.099054 Vib (Bot) 5 0.837224D+00 -0.077158 -0.177664 Vib (Bot) 6 0.706651D+00 -0.150795 -0.347218 Vib (Bot) 7 0.646517D+00 -0.189420 -0.436156 Vib (Bot) 8 0.493247D+00 -0.306936 -0.706745 Vib (Bot) 9 0.433429D+00 -0.363082 -0.836028 Vib (Bot) 10 0.415153D+00 -0.381792 -0.879108 Vib (Bot) 11 0.375593D+00 -0.425282 -0.979248 Vib (Bot) 12 0.363723D+00 -0.439229 -1.011363 Vib (Bot) 13 0.308356D+00 -0.510948 -1.176501 Vib (Bot) 14 0.262732D+00 -0.580486 -1.336619 Vib (Bot) 15 0.235781D+00 -0.627492 -1.444853 Vib (V=0) 0.170360D+03 2.231367 5.137913 Vib (V=0) 1 0.287253D+01 0.458265 1.055194 Vib (V=0) 2 0.224366D+01 0.350956 0.808107 Vib (V=0) 3 0.208058D+01 0.318185 0.732647 Vib (V=0) 4 0.153454D+01 0.185979 0.428233 Vib (V=0) 5 0.147516D+01 0.168840 0.388769 Vib (V=0) 6 0.136565D+01 0.135341 0.311633 Vib (V=0) 7 0.131730D+01 0.119686 0.275586 Vib (V=0) 8 0.120235D+01 0.080030 0.184276 Vib (V=0) 9 0.116171D+01 0.065098 0.149893 Vib (V=0) 10 0.114989D+01 0.060655 0.139663 Vib (V=0) 11 0.112536D+01 0.051290 0.118100 Vib (V=0) 12 0.111830D+01 0.048558 0.111809 Vib (V=0) 13 0.108744D+01 0.036404 0.083824 Vib (V=0) 14 0.106483D+01 0.027279 0.062811 Vib (V=0) 15 0.105280D+01 0.022348 0.051457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.937238D+06 5.971850 13.750692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001465 -0.000001080 -0.000000313 2 6 -0.000002515 0.000001691 0.000003625 3 6 0.000002174 -0.000000545 -0.000000338 4 6 -0.000000748 -0.000002691 -0.000000143 5 6 -0.000000831 0.000002631 -0.000000127 6 6 0.000002491 0.000000429 -0.000000063 7 1 -0.000000306 -0.000000008 -0.000000041 8 1 0.000000262 0.000000243 0.000000013 9 1 0.000000315 -0.000000168 0.000000165 10 1 -0.000000361 0.000000158 0.000000282 11 16 -0.087709421 -0.027735264 -0.031132615 12 8 0.000000823 0.000000440 -0.000002201 13 8 -0.000000331 -0.000000095 -0.000000884 14 6 0.036613442 -0.033946636 0.012668449 15 1 0.000000831 -0.000000672 -0.000000462 16 1 -0.000000865 -0.000001645 -0.000000507 17 6 0.051096793 0.061682767 0.018465826 18 1 0.000000068 0.000000340 -0.000000253 19 1 -0.000000357 0.000000105 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.087709421 RMS 0.018181091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080272887 RMS 0.009914753 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 --- 0.00083 0.00653 0.01170 0.01234 0.01558 Eigenvalues --- 0.02024 0.02255 0.02689 0.02777 0.02965 Eigenvalues --- 0.03217 0.03483 0.04481 0.04818 0.06570 Eigenvalues --- 0.07618 0.08962 0.09589 0.10847 0.10919 Eigenvalues --- 0.10931 0.11118 0.11163 0.11759 0.13556 Eigenvalues --- 0.15091 0.15318 0.15514 0.16328 0.20674 Eigenvalues --- 0.22054 0.25455 0.26178 0.26340 0.26488 Eigenvalues --- 0.27049 0.27346 0.27827 0.28130 0.31082 Eigenvalues --- 0.40073 0.43334 0.48702 0.51507 0.52057 Eigenvalues --- 0.53421 0.53663 0.55697 0.690301000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 74.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051182 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 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 2.67725 -0.00198 0.00000 0.00001 0.00001 2.67726 R2 2.65582 -0.00018 0.00000 -0.00001 -0.00001 2.65581 R3 2.76809 0.00029 0.00000 -0.00001 -0.00001 2.76809 R4 2.65303 -0.00033 0.00000 -0.00001 -0.00001 2.65302 R5 2.80417 -0.00179 0.00000 -0.00001 -0.00001 2.80417 R6 2.63727 0.00019 0.00000 0.00001 0.00001 2.63728 R7 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R8 2.64251 0.00052 0.00000 -0.00001 -0.00001 2.64250 R9 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R10 2.63654 0.00034 0.00000 0.00001 0.00001 2.63655 R11 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R12 2.05887 0.00000 0.00000 0.00000 0.00000 2.05886 R13 2.69985 0.00000 0.00000 0.00001 0.00001 2.69986 R14 2.69677 0.00000 0.00000 -0.00001 -0.00001 2.69676 R15 3.65319 -0.04366 0.00000 0.00000 0.00000 3.65319 R16 4.76238 -0.00858 0.00000 0.00006 0.00006 4.76244 R17 4.23031 -0.08027 0.00000 0.00000 0.00000 4.23031 R18 2.07898 0.00000 0.00000 0.00000 0.00000 2.07898 R19 2.07578 0.00586 0.00000 -0.00001 -0.00001 2.07576 R20 2.04344 0.00000 0.00000 -0.00001 -0.00001 2.04343 R21 2.04543 0.00000 0.00000 0.00000 0.00000 2.04544 A1 2.07815 0.00024 0.00000 0.00000 0.00000 2.07815 A2 2.11585 -0.00271 0.00000 -0.00004 -0.00004 2.11581 A3 2.08909 0.00247 0.00000 0.00004 0.00004 2.08913 A4 2.08561 0.00117 0.00000 0.00001 0.00001 2.08562 A5 2.12257 -0.00480 0.00000 -0.00005 -0.00005 2.12251 A6 2.07497 0.00363 0.00000 0.00005 0.00005 2.07502 A7 2.10674 -0.00090 0.00000 -0.00001 -0.00001 2.10673 A8 2.08809 0.00045 0.00000 0.00001 0.00001 2.08810 A9 2.08836 0.00045 0.00000 0.00000 0.00000 2.08835 A10 2.09280 -0.00002 0.00000 0.00000 0.00000 2.09280 A11 2.09410 0.00001 0.00000 -0.00001 -0.00001 2.09410 A12 2.09628 0.00001 0.00000 0.00000 0.00000 2.09629 A13 2.09359 0.00012 0.00000 0.00000 0.00000 2.09360 A14 2.09552 -0.00006 0.00000 0.00000 0.00000 2.09552 A15 2.09407 -0.00006 0.00000 -0.00001 -0.00001 2.09407 A16 2.10944 -0.00060 0.00000 -0.00001 -0.00001 2.10943 A17 2.08114 0.00030 0.00000 0.00001 0.00001 2.08115 A18 2.09259 0.00030 0.00000 0.00000 0.00000 2.09259 A19 2.14070 0.00025 0.00000 0.00001 0.00001 2.14071 A20 1.92018 -0.00106 0.00000 -0.00003 -0.00003 1.92016 A21 2.05769 0.00136 0.00000 -0.00029 -0.00029 2.05740 A22 1.94023 0.00028 0.00000 0.00005 0.00005 1.94027 A23 1.55351 -0.00011 0.00000 0.00017 0.00017 1.55368 A24 1.84759 -0.01232 0.00000 -0.00006 -0.00006 1.84753 A25 1.96451 0.00270 0.00000 0.00001 0.00001 1.96452 A26 1.97231 -0.00640 0.00000 0.00002 0.00002 1.97233 A27 1.88485 0.00043 0.00000 -0.00004 -0.00004 1.88481 A28 1.88369 -0.00155 0.00000 0.00001 0.00001 1.88370 A29 2.03848 0.00000 0.00000 0.00002 0.00002 2.03850 A30 2.03628 0.00000 0.00000 0.00000 0.00000 2.03629 A31 1.95552 0.00000 0.00000 0.00000 0.00000 1.95552 D1 -0.00522 0.00010 0.00000 -0.00003 -0.00003 -0.00525 D2 3.12735 0.00002 0.00000 -0.00005 -0.00005 3.12730 D3 -3.13185 0.00023 0.00000 0.00001 0.00001 -3.13184 D4 0.00072 0.00015 0.00000 -0.00001 -0.00001 0.00071 D5 0.00947 -0.00003 0.00000 0.00004 0.00004 0.00950 D6 -3.13699 0.00002 0.00000 0.00003 0.00003 -3.13696 D7 3.13633 -0.00020 0.00000 -0.00001 -0.00001 3.13633 D8 -0.01013 -0.00015 0.00000 -0.00001 -0.00001 -0.01014 D9 2.16884 -0.00007 0.00000 0.00057 0.00057 2.16941 D10 -1.73366 -0.00007 0.00000 0.00060 0.00060 -1.73306 D11 -0.95770 0.00007 0.00000 0.00062 0.00062 -0.95708 D12 1.42298 0.00007 0.00000 0.00065 0.00065 1.42363 D13 -0.00237 -0.00011 0.00000 0.00001 0.00001 -0.00236 D14 -3.14138 -0.00007 0.00000 0.00001 0.00001 -3.14137 D15 -3.13519 0.00001 0.00000 0.00003 0.00003 -3.13516 D16 0.00899 0.00005 0.00000 0.00003 0.00003 0.00902 D17 -0.22569 0.00572 0.00000 -0.00059 -0.00059 -0.22628 D18 1.82959 0.00007 0.00000 -0.00067 -0.00067 1.82892 D19 -2.31416 -0.00480 0.00000 -0.00062 -0.00062 -2.31478 D20 2.90693 0.00563 0.00000 -0.00061 -0.00061 2.90632 D21 -1.32097 -0.00002 0.00000 -0.00069 -0.00069 -1.32166 D22 0.81847 -0.00490 0.00000 -0.00064 -0.00064 0.81782 D23 0.00586 0.00004 0.00000 0.00002 0.00002 0.00587 D24 -3.13727 0.00004 0.00000 0.00001 0.00001 -3.13726 D25 -3.13832 -0.00001 0.00000 0.00001 0.00001 -3.13831 D26 0.00174 -0.00001 0.00000 0.00001 0.00001 0.00175 D27 -0.00165 0.00004 0.00000 -0.00001 -0.00001 -0.00166 D28 3.13952 -0.00002 0.00000 -0.00002 -0.00002 3.13951 D29 3.14147 0.00004 0.00000 -0.00001 -0.00001 3.14147 D30 -0.00054 -0.00001 0.00000 -0.00001 -0.00001 -0.00055 D31 -0.00607 -0.00004 0.00000 -0.00001 -0.00001 -0.00609 D32 3.14042 -0.00009 0.00000 -0.00001 -0.00001 3.14041 D33 3.13594 0.00001 0.00000 -0.00001 -0.00001 3.13592 D34 -0.00076 -0.00004 0.00000 0.00000 0.00000 -0.00076 D35 2.16739 -0.00132 0.00000 0.00062 0.00062 2.16802 D36 0.05958 0.00203 0.00000 0.00066 0.00066 0.06023 D37 -1.68649 -0.00175 0.00000 0.00065 0.00065 -1.68584 D38 2.48888 0.00160 0.00000 0.00069 0.00069 2.48956 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001973 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-4.058229D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4167 -DE/DX = -0.002 ! ! R2 R(1,6) 1.4054 -DE/DX = -0.0002 ! ! R3 R(1,17) 1.4648 -DE/DX = 0.0003 ! ! R4 R(2,3) 1.4039 -DE/DX = -0.0003 ! ! R5 R(2,14) 1.4839 -DE/DX = -0.0018 ! ! R6 R(3,4) 1.3956 -DE/DX = 0.0002 ! ! R7 R(3,7) 1.0892 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3984 -DE/DX = 0.0005 ! ! R9 R(4,8) 1.0885 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3952 -DE/DX = 0.0003 ! ! R11 R(5,9) 1.0889 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4287 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4271 -DE/DX = 0.0 ! ! R15 R(11,14) 1.9332 -DE/DX = -0.0437 ! ! R16 R(11,16) 2.5201 -DE/DX = -0.0086 ! ! R17 R(11,17) 2.2386 -DE/DX = -0.0803 ! ! R18 R(14,15) 1.1001 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0985 -DE/DX = 0.0059 ! ! R20 R(17,18) 1.0813 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0691 -DE/DX = 0.0002 ! ! A2 A(2,1,17) 121.2293 -DE/DX = -0.0027 ! ! A3 A(6,1,17) 119.696 -DE/DX = 0.0025 ! ! A4 A(1,2,3) 119.4969 -DE/DX = 0.0012 ! ! A5 A(1,2,14) 121.6141 -DE/DX = -0.0048 ! ! A6 A(3,2,14) 118.8871 -DE/DX = 0.0036 ! ! A7 A(2,3,4) 120.7073 -DE/DX = -0.0009 ! ! A8 A(2,3,7) 119.6386 -DE/DX = 0.0005 ! ! A9 A(4,3,7) 119.6539 -DE/DX = 0.0005 ! ! A10 A(3,4,5) 119.9085 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9833 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1082 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9539 -DE/DX = 0.0001 ! ! A14 A(4,5,9) 120.0645 -DE/DX = -0.0001 ! ! A15 A(6,5,9) 119.9815 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.862 -DE/DX = -0.0006 ! ! A17 A(1,6,10) 119.2407 -DE/DX = 0.0003 ! ! A18 A(5,6,10) 119.8967 -DE/DX = 0.0003 ! ! A19 A(12,11,13) 122.6532 -DE/DX = 0.0002 ! ! A20 A(12,11,14) 110.0184 -DE/DX = -0.0011 ! ! A21 A(12,11,16) 117.8967 -DE/DX = 0.0014 ! ! A22 A(13,11,14) 111.1668 -DE/DX = 0.0003 ! ! A23 A(13,11,16) 89.0097 -DE/DX = -0.0001 ! ! A24 A(2,14,11) 105.8591 -DE/DX = -0.0123 ! ! A25 A(2,14,15) 112.5581 -DE/DX = 0.0027 ! ! A26 A(2,14,16) 113.0052 -DE/DX = -0.0064 ! ! A27 A(11,14,15) 107.9939 -DE/DX = 0.0004 ! ! A28 A(15,14,16) 107.9274 -DE/DX = -0.0015 ! ! A29 A(1,17,18) 116.7964 -DE/DX = 0.0 ! ! A30 A(1,17,19) 116.6705 -DE/DX = 0.0 ! ! A31 A(18,17,19) 112.0431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2991 -DE/DX = 0.0001 ! ! D2 D(6,1,2,14) 179.1842 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -179.4418 -DE/DX = 0.0002 ! ! D4 D(17,1,2,14) 0.0415 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) 0.5425 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7363 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) 179.6986 -DE/DX = -0.0002 ! ! D8 D(17,1,6,10) -0.5802 -DE/DX = -0.0001 ! ! D9 D(2,1,17,18) 124.2653 -DE/DX = -0.0001 ! ! D10 D(2,1,17,19) -99.3317 -DE/DX = -0.0001 ! ! D11 D(6,1,17,18) -54.8721 -DE/DX = 0.0001 ! ! D12 D(6,1,17,19) 81.5309 -DE/DX = 0.0001 ! ! D13 D(1,2,3,4) -0.1356 -DE/DX = -0.0001 ! ! D14 D(1,2,3,7) -179.9875 -DE/DX = -0.0001 ! ! D15 D(14,2,3,4) -179.633 -DE/DX = 0.0 ! ! D16 D(14,2,3,7) 0.5151 -DE/DX = 0.0001 ! ! D17 D(1,2,14,11) -12.9313 -DE/DX = 0.0057 ! ! D18 D(1,2,14,15) 104.8278 -DE/DX = 0.0001 ! ! D19 D(1,2,14,16) -132.5916 -DE/DX = -0.0048 ! ! D20 D(3,2,14,11) 166.555 -DE/DX = 0.0056 ! ! D21 D(3,2,14,15) -75.6859 -DE/DX = 0.0 ! ! D22 D(3,2,14,16) 46.8946 -DE/DX = -0.0049 ! ! D23 D(2,3,4,5) 0.3356 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) -179.7521 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -179.8125 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) 0.0997 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0947 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.8814 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.9932 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.0307 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.348 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.9327 -DE/DX = -0.0001 ! ! D33 D(9,5,6,1) 179.6759 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0435 -DE/DX = 0.0 ! ! D35 D(12,11,14,2) 124.1825 -DE/DX = -0.0013 ! ! D36 D(12,11,14,15) 3.4134 -DE/DX = 0.002 ! ! D37 D(13,11,14,2) -96.6288 -DE/DX = -0.0017 ! ! D38 D(13,11,14,15) 142.6021 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|ZH3615|17-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6811661108,-0.7203702749,0.0813431597|C,- 0.6781169108,0.696301871,0.0946412077|C,-1.8974832699,1.3906419291,0.0 494266309|C,-3.1088539169,0.7003075936,-0.0111637658|C,-3.1148050883,- 0.6980072939,-0.0201950277|C,-1.9101542738,-1.4001025875,0.0293653943| H,-1.8978230707,2.4797697537,0.0593302727|H,-4.0472163211,1.2505981662 ,-0.0498601308|H,-4.0585639179,-1.2392091939,-0.0654691351|H,-1.915927 5866,-2.4895755855,0.023389164|S,1.9595959486,0.196769932,0.6423337049 |O,3.007819009,0.2229318759,-0.3280917988|O,2.2103576088,0.2096677425, 2.0471399754|C,0.5855779548,1.4707963859,0.1667963178|H,0.8597775644,1 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 19:58:55 2017.