Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.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 0.25157 0.40881 0. C -0.90192 -0.58064 -0.00209 C -0.6972 -1.96866 0.08235 C 0.68588 -2.55871 0.25388 H -2.3605 0.9888 -0.20601 H 0.05763 1.22455 0.70394 C -2.20474 -0.08635 -0.1401 C -1.80464 -2.82584 0.01317 H 0.76212 -3.55319 -0.19878 C -3.09711 -2.3254 -0.11749 C -3.29875 -0.94562 -0.19413 H -1.64368 -3.89997 0.06917 H -3.9415 -3.00738 -0.16262 H -4.30234 -0.54202 -0.29529 S 1.17307 -2.0215 -1.9661 O 1.26863 -0.36953 -1.53616 O 2.56295 -2.44453 -2.27149 H 0.35823 0.85741 -0.99999 H 0.99981 -2.62745 1.30244 Add virtual bond connecting atoms H18 and O16 Dist= 3.06D+00. The following ModRedundant input section has been read: B 1 16 F B 4 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 estimate D2E/DX2 ! ! R2 R(1,6) 1.0948 estimate D2E/DX2 ! ! R3 R(1,16) 2.0 Frozen ! ! R4 R(1,18) 1.1012 estimate D2E/DX2 ! ! R5 R(2,3) 1.4056 estimate D2E/DX2 ! ! R6 R(2,7) 1.4003 estimate D2E/DX2 ! ! R7 R(3,4) 1.5134 estimate D2E/DX2 ! ! R8 R(3,8) 1.4021 estimate D2E/DX2 ! ! R9 R(4,9) 1.0953 estimate D2E/DX2 ! ! R10 R(4,15) 2.3354 Frozen ! ! R11 R(4,19) 1.0967 estimate D2E/DX2 ! ! R12 R(5,7) 1.0884 estimate D2E/DX2 ! ! R13 R(7,11) 1.3922 estimate D2E/DX2 ! ! R14 R(8,10) 1.3921 estimate D2E/DX2 ! ! R15 R(8,12) 1.0876 estimate D2E/DX2 ! ! R16 R(10,11) 1.3965 estimate D2E/DX2 ! ! R17 R(10,13) 1.0863 estimate D2E/DX2 ! ! R18 R(11,14) 1.0864 estimate D2E/DX2 ! ! R19 R(15,16) 1.7097 estimate D2E/DX2 ! ! R20 R(15,17) 1.4846 estimate D2E/DX2 ! ! R21 R(16,18) 1.6192 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5818 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.7249 estimate D2E/DX2 ! ! A3 A(6,1,18) 107.3079 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1614 estimate D2E/DX2 ! ! A5 A(1,2,7) 118.4579 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.3422 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.663 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.0587 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.2773 estimate D2E/DX2 ! ! A10 A(3,4,9) 111.7627 estimate D2E/DX2 ! ! A11 A(3,4,19) 113.2285 estimate D2E/DX2 ! ! A12 A(9,4,19) 108.5597 estimate D2E/DX2 ! ! A13 A(2,7,5) 119.1981 estimate D2E/DX2 ! ! A14 A(2,7,11) 121.138 estimate D2E/DX2 ! ! A15 A(5,7,11) 119.6638 estimate D2E/DX2 ! ! A16 A(3,8,10) 121.2089 estimate D2E/DX2 ! ! A17 A(3,8,12) 118.9705 estimate D2E/DX2 ! ! A18 A(10,8,12) 119.8196 estimate D2E/DX2 ! ! A19 A(8,10,11) 119.6276 estimate D2E/DX2 ! ! A20 A(8,10,13) 119.9918 estimate D2E/DX2 ! ! A21 A(11,10,13) 120.3803 estimate D2E/DX2 ! ! A22 A(7,11,10) 119.6185 estimate D2E/DX2 ! ! A23 A(7,11,14) 120.0158 estimate D2E/DX2 ! ! A24 A(10,11,14) 120.3657 estimate D2E/DX2 ! ! A25 A(16,15,17) 105.9461 estimate D2E/DX2 ! ! A26 A(15,16,18) 141.6311 estimate D2E/DX2 ! ! A27 A(1,18,16) 92.6633 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -132.5422 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 49.7319 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 109.2782 estimate D2E/DX2 ! ! D4 D(18,1,2,7) -68.4478 estimate D2E/DX2 ! ! D5 D(2,1,18,16) -84.9528 estimate D2E/DX2 ! ! D6 D(6,1,18,16) 154.8553 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 3.263 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -177.0997 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -179.0305 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.6067 estimate D2E/DX2 ! ! D11 D(1,2,7,5) -2.1633 estimate D2E/DX2 ! ! D12 D(1,2,7,11) 177.8308 estimate D2E/DX2 ! ! D13 D(3,2,7,5) -179.9549 estimate D2E/DX2 ! ! D14 D(3,2,7,11) 0.0392 estimate D2E/DX2 ! ! D15 D(2,3,4,9) -150.3956 estimate D2E/DX2 ! ! D16 D(2,3,4,19) 86.6283 estimate D2E/DX2 ! ! D17 D(8,3,4,9) 29.9679 estimate D2E/DX2 ! ! D18 D(8,3,4,19) -93.0082 estimate D2E/DX2 ! ! D19 D(2,3,8,10) -0.938 estimate D2E/DX2 ! ! D20 D(2,3,8,12) 179.4254 estimate D2E/DX2 ! ! D21 D(4,3,8,10) 178.708 estimate D2E/DX2 ! ! D22 D(4,3,8,12) -0.9286 estimate D2E/DX2 ! ! D23 D(2,7,11,10) -0.3746 estimate D2E/DX2 ! ! D24 D(2,7,11,14) 179.6213 estimate D2E/DX2 ! ! D25 D(5,7,11,10) 179.6195 estimate D2E/DX2 ! ! D26 D(5,7,11,14) -0.3845 estimate D2E/DX2 ! ! D27 D(3,8,10,11) 0.6083 estimate D2E/DX2 ! ! D28 D(3,8,10,13) -179.5957 estimate D2E/DX2 ! ! D29 D(12,8,10,11) -179.7582 estimate D2E/DX2 ! ! D30 D(12,8,10,13) 0.0378 estimate D2E/DX2 ! ! D31 D(8,10,11,7) 0.0533 estimate D2E/DX2 ! ! D32 D(8,10,11,14) -179.9427 estimate D2E/DX2 ! ! D33 D(13,10,11,7) -179.7419 estimate D2E/DX2 ! ! D34 D(13,10,11,14) 0.2621 estimate D2E/DX2 ! ! D35 D(17,15,16,18) -175.5563 estimate D2E/DX2 ! ! D36 D(15,16,18,1) 70.486 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 94 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251572 0.408805 0.000000 2 6 0 -0.901918 -0.580637 -0.002095 3 6 0 -0.697197 -1.968656 0.082346 4 6 0 0.685877 -2.558711 0.253880 5 1 0 -2.360495 0.988801 -0.206007 6 1 0 0.057629 1.224549 0.703941 7 6 0 -2.204738 -0.086351 -0.140096 8 6 0 -1.804637 -2.825837 0.013172 9 1 0 0.762123 -3.553190 -0.198776 10 6 0 -3.097110 -2.325403 -0.117491 11 6 0 -3.298745 -0.945620 -0.194127 12 1 0 -1.643682 -3.899966 0.069168 13 1 0 -3.941502 -3.007379 -0.162621 14 1 0 -4.302336 -0.542021 -0.295293 15 16 0 1.173072 -2.021504 -1.966098 16 8 0 1.268635 -0.369528 -1.536158 17 8 0 2.562947 -2.444534 -2.271495 18 1 0 0.358231 0.857414 -0.999986 19 1 0 0.999811 -2.627451 1.302443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519717 0.000000 3 C 2.561106 1.405573 0.000000 4 C 3.009855 2.549390 1.513434 0.000000 5 H 2.683604 2.152246 3.405328 4.698587 0.000000 6 H 1.094799 2.162849 3.339566 3.861387 2.594399 7 C 2.509634 1.400251 2.421823 3.824060 1.088373 8 C 3.832894 2.419928 1.402129 2.516338 3.861150 9 H 3.999697 3.412299 2.172417 1.095308 5.511849 10 C 4.324740 2.806491 2.434499 3.808325 3.396231 11 C 3.804853 2.432051 2.809109 4.322035 2.149986 12 H 4.707683 3.401946 2.150806 2.694426 4.948695 13 H 5.410973 3.892803 3.415329 4.667699 4.297780 14 H 4.661475 3.413254 3.895501 5.408410 2.474295 15 S 3.259003 3.199841 2.774314 2.335434 4.964469 16 O 2.000000 2.666311 3.006869 2.887277 4.096943 17 O 4.317833 4.541979 4.049144 3.148642 6.347780 18 H 1.101180 2.156792 3.205002 3.653689 2.835337 19 H 3.387487 3.083478 2.191457 1.096705 5.161817 6 7 8 9 10 6 H 0.000000 7 C 2.747573 0.000000 8 C 4.511188 2.772788 0.000000 9 H 4.913044 4.563406 2.676233 0.000000 10 C 4.819677 2.410434 1.392119 4.050649 0.000000 11 C 4.096512 1.392162 2.410508 4.825981 1.396542 12 H 5.436732 3.860341 1.087564 2.445393 2.150940 13 H 5.886696 3.398420 2.151756 4.735326 1.086336 14 H 4.809213 2.152125 3.398451 5.892810 2.159776 15 S 4.348583 4.299848 3.664861 2.374524 4.663063 16 O 3.004274 3.754130 4.228342 3.490107 4.989769 17 O 5.347149 5.730157 4.943772 2.961122 6.057241 18 H 1.768761 2.863374 4.389854 4.500943 4.780011 19 H 4.010463 4.336731 3.092976 1.779648 4.346517 11 12 13 14 15 11 C 0.000000 12 H 3.396574 0.000000 13 H 2.159855 2.475968 0.000000 14 H 1.086426 4.298496 2.495154 0.000000 15 S 4.928950 3.950320 5.512109 5.912745 0.000000 16 O 4.795194 4.850016 5.999199 5.710098 1.709680 17 O 6.397002 5.029186 6.860904 7.393040 1.484579 18 H 4.156178 5.270997 5.841704 4.916899 3.144123 19 H 4.852408 3.182502 5.167914 5.917309 3.328746 16 17 18 19 16 O 0.000000 17 O 2.553745 0.000000 18 H 1.619167 4.168977 0.000000 19 H 3.637051 3.905110 4.225764 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 0.029854 1.966116 0.731745 2 6 0 -0.915854 0.830813 0.376408 3 6 0 -0.595782 -0.515097 0.624837 4 6 0 0.683823 -0.910333 1.329736 5 1 0 -2.367884 2.185540 -0.453345 6 1 0 -0.505706 2.762574 1.258447 7 6 0 -2.122740 1.142637 -0.261475 8 6 0 -1.489693 -1.514544 0.214967 9 1 0 1.038687 -1.894563 1.005600 10 6 0 -2.690493 -1.195090 -0.412747 11 6 0 -3.009653 0.143234 -0.652238 12 1 0 -1.236203 -2.555938 0.399459 13 1 0 -3.371570 -1.985121 -0.716244 14 1 0 -3.943930 0.406171 -1.140409 15 16 0 1.893365 -0.357881 -0.590174 16 8 0 1.628067 1.300369 -0.269503 17 8 0 3.336618 -0.596446 -0.337027 18 1 0 0.446547 2.404518 -0.188455 19 1 0 0.591978 -0.914885 2.422580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000707 0.6881812 0.5836425 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 334.0550797268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.173315988197 A.U. after 24 cycles NFock= 23 Conv=0.78D-08 -V/T= 1.0051 ********************************************************************** 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 -- -1.11797 -1.11521 -1.01825 -0.99107 -0.94998 Alpha occ. eigenvalues -- -0.90503 -0.84567 -0.79310 -0.76863 -0.72409 Alpha occ. eigenvalues -- -0.63876 -0.61514 -0.58532 -0.58293 -0.55024 Alpha occ. eigenvalues -- -0.53665 -0.52145 -0.51351 -0.48968 -0.48113 Alpha occ. eigenvalues -- -0.46865 -0.45636 -0.45123 -0.41100 -0.38132 Alpha occ. eigenvalues -- -0.37407 -0.36492 -0.36179 -0.30242 Alpha virt. eigenvalues -- -0.08030 -0.02174 -0.00964 0.00203 0.03567 Alpha virt. eigenvalues -- 0.03824 0.07991 0.10234 0.13580 0.15049 Alpha virt. eigenvalues -- 0.15636 0.16297 0.16744 0.16971 0.17479 Alpha virt. eigenvalues -- 0.17995 0.18645 0.19206 0.19460 0.19731 Alpha virt. eigenvalues -- 0.20534 0.20924 0.21189 0.21453 0.21725 Alpha virt. eigenvalues -- 0.22158 0.24615 0.24840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.853597 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.871679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.583231 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857320 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842290 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122804 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.235986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858891 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.091373 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.179439 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853938 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845777 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856334 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.713009 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621056 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.798999 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.815912 Mulliken charges: 1 1 C 0.146403 2 C -0.158861 3 C 0.128321 4 C -0.583231 5 H 0.142680 6 H 0.157710 7 C -0.122804 8 C -0.235986 9 H 0.141109 10 C -0.091373 11 C -0.179439 12 H 0.160496 13 H 0.146062 14 H 0.154223 15 S 1.143666 16 O -0.713009 17 O -0.621056 18 H 0.201001 19 H 0.184088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505113 2 C -0.158861 3 C 0.128321 4 C -0.258034 7 C 0.019875 8 C -0.075490 10 C 0.054690 11 C -0.025215 15 S 1.143666 16 O -0.713009 17 O -0.621056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6790 Y= 1.3167 Z= -0.6421 Tot= 5.8649 N-N= 3.340550797268D+02 E-N=-5.973788743389D+02 KE=-3.375347196228D+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 -0.073287065 -0.016947215 -0.065584340 2 6 0.033283689 0.003788301 0.007713460 3 6 0.037614278 -0.009707610 0.009849938 4 6 -0.047793533 -0.008025300 -0.054730319 5 1 -0.001529961 0.001230654 -0.000331572 6 1 0.044398327 -0.016314638 0.020822322 7 6 0.000935203 0.009017245 -0.000634608 8 6 -0.002997834 -0.004748337 -0.000970227 9 1 0.000378846 -0.003489172 0.013044437 10 6 0.000707541 -0.002201119 -0.000726623 11 6 -0.001021716 0.001981917 -0.000002201 12 1 -0.000318252 -0.001612590 0.000670952 13 1 -0.001618265 -0.000783195 0.000102072 14 1 -0.001069219 0.000458386 0.000004280 15 16 0.046019076 0.055710994 0.071430077 16 8 -0.007915938 -0.050161168 0.019974555 17 8 -0.033540949 0.000790727 0.005019645 18 1 -0.007616020 0.022954354 -0.006388033 19 1 0.015371790 0.018057766 -0.019263817 ------------------------------------------------------------------- Cartesian Forces: Max 0.073287065 RMS 0.025510179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082710867 RMS 0.022096619 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00335 0.00588 0.01168 0.01455 Eigenvalues --- 0.01562 0.01923 0.02114 0.02124 0.02135 Eigenvalues --- 0.02160 0.02162 0.02175 0.03550 0.04524 Eigenvalues --- 0.07525 0.12828 0.14027 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22440 0.24045 0.24482 0.24996 Eigenvalues --- 0.25000 0.30309 0.31008 0.32171 0.34049 Eigenvalues --- 0.34206 0.34264 0.34750 0.35001 0.35096 Eigenvalues --- 0.35229 0.35240 0.41556 0.41823 0.45120 Eigenvalues --- 0.45781 0.46307 0.46792 0.820191000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48361750D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.18044823 RMS(Int)= 0.05136691 Iteration 2 RMS(Cart)= 0.19078192 RMS(Int)= 0.02765333 Iteration 3 RMS(Cart)= 0.05847825 RMS(Int)= 0.01322064 Iteration 4 RMS(Cart)= 0.00599048 RMS(Int)= 0.01311190 Iteration 5 RMS(Cart)= 0.00088331 RMS(Int)= 0.01311122 Iteration 6 RMS(Cart)= 0.00012930 RMS(Int)= 0.01311121 Iteration 7 RMS(Cart)= 0.00001959 RMS(Int)= 0.01311120 Iteration 8 RMS(Cart)= 0.00000292 RMS(Int)= 0.01311120 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.01311120 Iteration 1 RMS(Cart)= 0.00970778 RMS(Int)= 0.00238045 Iteration 2 RMS(Cart)= 0.00274633 RMS(Int)= 0.00261750 Iteration 3 RMS(Cart)= 0.00081877 RMS(Int)= 0.00276893 Iteration 4 RMS(Cart)= 0.00024545 RMS(Int)= 0.00282015 Iteration 5 RMS(Cart)= 0.00007367 RMS(Int)= 0.00283600 Iteration 6 RMS(Cart)= 0.00002212 RMS(Int)= 0.00284080 Iteration 7 RMS(Cart)= 0.00000664 RMS(Int)= 0.00284225 Iteration 8 RMS(Cart)= 0.00000199 RMS(Int)= 0.00284268 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00284281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87185 -0.01035 0.00000 -0.01772 -0.03541 2.83644 R2 2.06887 -0.00663 0.00000 -0.01064 -0.01064 2.05823 R3 3.77945 -0.04412 0.00000 0.00000 0.00000 3.77945 R4 2.08093 0.00812 0.00000 0.02074 0.03074 2.11167 R5 2.65615 0.02265 0.00000 0.03100 0.01759 2.67374 R6 2.64609 0.00746 0.00000 0.01009 0.00656 2.65265 R7 2.85998 -0.03838 0.00000 -0.06594 -0.05670 2.80328 R8 2.64964 0.00840 0.00000 0.01146 0.00984 2.65948 R9 2.06983 -0.00220 0.00000 -0.00353 -0.00349 2.06634 R10 4.41333 -0.05351 0.00000 0.00000 0.00000 4.41333 R11 2.07247 -0.01515 0.00000 -0.02441 -0.02440 2.04807 R12 2.05673 0.00145 0.00000 0.00230 0.00230 2.05903 R13 2.63081 0.00088 0.00000 0.00067 0.00239 2.63320 R14 2.63072 -0.00057 0.00000 -0.00109 0.00251 2.63323 R15 2.05520 0.00158 0.00000 0.00249 0.00250 2.05770 R16 2.63908 0.00034 0.00000 -0.00039 0.00497 2.64405 R17 2.05288 0.00175 0.00000 0.00275 0.00276 2.05564 R18 2.05305 0.00116 0.00000 0.00182 0.00183 2.05488 R19 3.23083 -0.07424 0.00000 -0.11793 -0.11426 3.11657 R20 2.80545 -0.03266 0.00000 -0.02656 -0.02642 2.77902 R21 3.05978 0.01647 0.00000 0.07486 0.11155 3.17133 A1 1.93002 -0.01342 0.00000 -0.02140 -0.00686 1.92316 A2 1.91506 0.04629 0.00000 0.13362 0.12329 2.03835 A3 1.87288 0.01143 0.00000 0.05247 0.06234 1.93522 A4 2.13212 0.05229 0.00000 0.10400 0.05426 2.18638 A5 2.06748 -0.04304 0.00000 -0.08626 -0.04980 2.01768 A6 2.08292 -0.00888 0.00000 -0.01595 -0.00382 2.07909 A7 2.12342 0.02255 0.00000 0.04429 0.02231 2.14573 A8 2.07797 -0.00257 0.00000 -0.00354 -0.00342 2.07455 A9 2.08178 -0.01997 0.00000 -0.04074 -0.01888 2.06291 A10 1.95063 0.00602 0.00000 0.02109 0.01994 1.97056 A11 1.97621 0.02152 0.00000 0.06057 0.05945 2.03566 A12 1.89472 -0.00497 0.00000 -0.00289 -0.00465 1.89007 A13 2.08040 -0.00168 0.00000 -0.00286 0.00164 2.08204 A14 2.11426 0.00615 0.00000 0.01283 0.00373 2.11799 A15 2.08853 -0.00446 0.00000 -0.00997 -0.00545 2.08308 A16 2.11549 0.00388 0.00000 0.00825 0.00297 2.11846 A17 2.07643 -0.00143 0.00000 -0.00280 -0.00017 2.07626 A18 2.09125 -0.00244 0.00000 -0.00539 -0.00280 2.08845 A19 2.08789 0.00002 0.00000 -0.00215 -0.00022 2.08767 A20 2.09425 0.00039 0.00000 0.00210 0.00114 2.09539 A21 2.10103 -0.00041 0.00000 0.00005 -0.00092 2.10011 A22 2.08774 0.00147 0.00000 0.00080 0.00082 2.08856 A23 2.09467 -0.00076 0.00000 -0.00047 -0.00051 2.09416 A24 2.10078 -0.00071 0.00000 -0.00034 -0.00037 2.10041 A25 1.84911 0.02574 0.00000 0.05089 0.05090 1.90001 A26 2.47193 0.03100 0.00000 0.08109 0.02567 2.49760 A27 1.61728 -0.03723 0.00000 -0.04440 -0.06382 1.55346 D1 -2.31330 0.02267 0.00000 0.09706 0.09499 -2.21831 D2 0.86799 0.01208 0.00000 0.04479 0.04634 0.91433 D3 1.90726 -0.01183 0.00000 -0.03701 -0.07057 1.83670 D4 -1.19464 -0.02243 0.00000 -0.08928 -0.11921 -1.31385 D5 -1.48271 -0.06572 0.00000 -0.34780 -0.29480 -1.77751 D6 2.70274 -0.08271 0.00000 -0.42933 -0.41935 2.28339 D7 0.05695 -0.01447 0.00000 -0.06956 -0.07664 -0.01969 D8 -3.09097 -0.01393 0.00000 -0.06809 -0.06994 3.12227 D9 -3.12467 -0.00452 0.00000 -0.01836 -0.02736 3.13115 D10 0.01059 -0.00398 0.00000 -0.01688 -0.02067 -0.01008 D11 -0.03776 0.00966 0.00000 0.04381 0.04012 0.00237 D12 3.10373 0.01257 0.00000 0.05644 0.05413 -3.12532 D13 -3.14081 -0.00209 0.00000 -0.00982 -0.00679 3.13559 D14 0.00068 0.00082 0.00000 0.00282 0.00722 0.00790 D15 -2.62490 -0.00994 0.00000 -0.05893 -0.05576 -2.68066 D16 1.51195 -0.02423 0.00000 -0.11705 -0.11513 1.39682 D17 0.52304 -0.01055 0.00000 -0.06054 -0.06247 0.46057 D18 -1.62330 -0.02483 0.00000 -0.11866 -0.12183 -1.74513 D19 -0.01637 0.00427 0.00000 0.01892 0.01988 0.00351 D20 3.13156 0.00154 0.00000 0.00710 0.00672 3.13828 D21 3.11904 0.00496 0.00000 0.02067 0.02641 -3.13774 D22 -0.01621 0.00222 0.00000 0.00885 0.01324 -0.00297 D23 -0.00654 0.00205 0.00000 0.00952 0.00767 0.00113 D24 3.13498 -0.00060 0.00000 -0.00241 -0.00381 3.13118 D25 3.13495 0.00497 0.00000 0.02221 0.02168 -3.12656 D26 -0.00671 0.00232 0.00000 0.01028 0.01021 0.00350 D27 0.01062 -0.00139 0.00000 -0.00667 -0.00510 0.00552 D28 -3.13454 -0.00151 0.00000 -0.00669 -0.00694 -3.14148 D29 -3.13737 0.00137 0.00000 0.00526 0.00817 -3.12921 D30 0.00066 0.00125 0.00000 0.00524 0.00633 0.00699 D31 0.00093 -0.00176 0.00000 -0.00759 -0.00876 -0.00783 D32 -3.14059 0.00090 0.00000 0.00439 0.00275 -3.13784 D33 -3.13709 -0.00165 0.00000 -0.00757 -0.00692 3.13917 D34 0.00458 0.00102 0.00000 0.00440 0.00459 0.00916 D35 -3.06404 0.00045 0.00000 0.00224 0.00220 -3.06184 D36 1.23021 -0.02122 0.00000 -0.10560 -0.12984 1.10037 Item Value Threshold Converged? Maximum Force 0.083011 0.000450 NO RMS Force 0.020821 0.000300 NO Maximum Displacement 1.641152 0.001800 NO RMS Displacement 0.394142 0.001200 NO Predicted change in Energy=-9.887302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135508 0.334408 -0.292523 2 6 0 -0.988419 -0.651247 -0.157559 3 6 0 -0.836675 -2.054032 -0.052415 4 6 0 0.484614 -2.727425 -0.088532 5 1 0 -2.398472 0.980962 -0.201525 6 1 0 0.049700 1.108867 0.468488 7 6 0 -2.278754 -0.099428 -0.126446 8 6 0 -1.986301 -2.852713 0.092725 9 1 0 0.427424 -3.757754 -0.450203 10 6 0 -3.260605 -2.290175 0.130081 11 6 0 -3.407930 -0.903558 0.014897 12 1 0 -1.871583 -3.932733 0.170648 13 1 0 -4.134583 -2.927893 0.243137 14 1 0 -4.396499 -0.451678 0.046018 15 16 0 1.970103 -1.863249 -1.669915 16 8 0 1.578262 -0.266495 -1.540472 17 8 0 3.431407 -1.986845 -1.779313 18 1 0 0.291813 0.784741 -1.303193 19 1 0 1.058525 -2.720970 0.830810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500981 0.000000 3 C 2.589872 1.414881 0.000000 4 C 3.088415 2.546587 1.483430 0.000000 5 H 2.616748 2.157380 3.416524 4.698626 0.000000 6 H 1.089169 2.137201 3.325798 3.900841 2.541422 7 C 2.458547 1.403722 2.430134 3.813661 1.089592 8 C 3.848146 2.429993 1.407337 2.480720 3.866980 9 H 4.105590 3.426462 2.158437 1.093460 5.522949 10 C 4.312843 2.816319 2.442234 3.776988 3.399055 11 C 3.766035 2.438736 2.817708 4.299894 2.148781 12 H 4.738294 3.414066 2.156457 2.659249 4.955858 13 H 5.400297 3.904103 3.424497 4.635425 4.300111 14 H 4.612117 3.419982 3.905070 5.387243 2.471001 15 S 3.176892 3.536810 3.245105 2.335434 5.415732 16 O 2.000000 2.940805 3.352838 3.059473 4.377595 17 O 4.296709 4.893748 4.604695 3.477181 6.729397 18 H 1.117445 2.239092 3.300994 3.721274 2.913727 19 H 3.383662 3.074184 2.194692 1.083791 5.169221 6 7 8 9 10 6 H 0.000000 7 C 2.689911 0.000000 8 C 4.469968 2.777435 0.000000 9 H 4.966958 4.561970 2.634377 0.000000 10 C 4.756693 2.414376 1.393447 4.011493 0.000000 11 C 4.026264 1.393428 2.413772 4.803405 1.399172 12 H 5.403496 3.866301 1.088887 2.387783 2.151517 13 H 5.818457 3.403073 2.154853 4.688422 1.087797 14 H 4.731011 2.153756 3.402382 5.869123 2.162728 15 S 4.134512 4.852437 4.442868 2.730697 5.548203 16 O 2.874725 4.111442 4.697017 3.834320 5.504604 17 O 5.106073 6.237007 5.797052 3.731831 6.965689 18 H 1.817286 2.962145 4.513254 4.623877 4.912133 19 H 3.977016 4.350431 3.135775 1.764710 4.396758 11 12 13 14 15 11 C 0.000000 12 H 3.400077 0.000000 13 H 2.162880 2.477121 0.000000 14 H 1.087397 4.302148 2.497818 0.000000 15 S 5.716890 4.735925 6.485401 6.743187 0.000000 16 O 5.261857 5.317017 6.549878 6.184579 1.649218 17 O 7.153267 5.975829 7.887970 8.183195 1.470596 18 H 4.275021 5.395095 5.980616 5.032829 3.156420 19 H 4.890595 3.238782 5.230348 5.960106 2.796477 16 17 18 19 16 O 0.000000 17 O 2.539842 0.000000 18 H 1.678198 4.214906 0.000000 19 H 3.452181 3.603089 4.175144 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 0.092140 1.736419 0.548578 2 6 0 -0.983712 0.731466 0.256085 3 6 0 -0.821947 -0.673573 0.295946 4 6 0 0.470047 -1.328026 0.616895 5 1 0 -2.369534 2.347112 -0.095303 6 1 0 -0.249470 2.444023 1.302825 7 6 0 -2.240433 1.265507 -0.069323 8 6 0 -1.931963 -1.493319 0.019401 9 1 0 0.562562 -2.325262 0.178013 10 6 0 -3.175716 -0.948951 -0.294341 11 6 0 -3.329637 0.440856 -0.343594 12 1 0 -1.808501 -2.574843 0.046568 13 1 0 -4.019334 -1.602802 -0.504321 14 1 0 -4.295707 0.878407 -0.583780 15 16 0 2.336345 -0.320187 -0.360573 16 8 0 1.867577 1.256174 -0.237035 17 8 0 3.764551 -0.419247 -0.024317 18 1 0 0.533902 2.270780 -0.327772 19 1 0 0.734862 -1.392113 1.665880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3323306 0.5579707 0.4693288 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 327.5664988759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997911 -0.060577 0.008195 0.020921 Ang= -7.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114568647703 A.U. after 20 cycles NFock= 19 Conv=0.48D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024942989 -0.008969625 -0.061737118 2 6 0.028400911 -0.004670849 -0.000455035 3 6 0.031161481 0.000638792 -0.003959147 4 6 0.016984960 0.014833355 -0.020305594 5 1 -0.001310350 0.000699260 -0.000688309 6 1 0.037500912 -0.011541177 0.011682203 7 6 -0.000600842 0.005280567 -0.001322672 8 6 -0.004080120 -0.001725118 -0.001878754 9 1 0.003765643 0.006348437 -0.001927392 10 6 0.002706171 -0.000654676 -0.000811647 11 6 0.000583720 0.000947508 0.000560694 12 1 -0.000171173 -0.000556237 0.000681829 13 1 -0.000738320 -0.000162308 0.000304375 14 1 -0.000309947 0.000086847 -0.000107417 15 16 -0.020291645 0.026551131 0.010185903 16 8 -0.019812204 -0.038690484 0.053887301 17 8 -0.029061423 -0.005701801 0.018394112 18 1 -0.019392216 0.011109959 0.001628292 19 1 -0.000392568 0.006176419 -0.004131622 ------------------------------------------------------------------- Cartesian Forces: Max 0.061737118 RMS 0.017187791 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 0.065078922 RMS 0.016713531 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.87D-02 DEPred=-9.89D-02 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 5.0454D-01 1.9754D+00 Trust test= 5.94D-01 RLast= 6.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00462 0.00729 0.01084 0.01490 Eigenvalues --- 0.01582 0.02054 0.02116 0.02124 0.02136 Eigenvalues --- 0.02160 0.02162 0.02175 0.03269 0.04471 Eigenvalues --- 0.07334 0.13018 0.14792 0.15692 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.18855 Eigenvalues --- 0.22000 0.22188 0.23060 0.24491 0.24867 Eigenvalues --- 0.26605 0.29088 0.30885 0.32650 0.33966 Eigenvalues --- 0.34181 0.34267 0.35001 0.35095 0.35228 Eigenvalues --- 0.35239 0.38108 0.41803 0.41931 0.45306 Eigenvalues --- 0.45828 0.46311 0.46845 0.800731000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11133609D-01 EMin= 2.99741455D-03 Quartic linear search produced a step of 0.14765. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.13278652 RMS(Int)= 0.04803628 Iteration 2 RMS(Cart)= 0.11423525 RMS(Int)= 0.02596842 Iteration 3 RMS(Cart)= 0.02038509 RMS(Int)= 0.00788605 Iteration 4 RMS(Cart)= 0.00241318 RMS(Int)= 0.00765330 Iteration 5 RMS(Cart)= 0.00004018 RMS(Int)= 0.00765329 Iteration 6 RMS(Cart)= 0.00000208 RMS(Int)= 0.00765329 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00765329 Iteration 1 RMS(Cart)= 0.00312425 RMS(Int)= 0.00093133 Iteration 2 RMS(Cart)= 0.00096526 RMS(Int)= 0.00102667 Iteration 3 RMS(Cart)= 0.00030324 RMS(Int)= 0.00109084 Iteration 4 RMS(Cart)= 0.00009537 RMS(Int)= 0.00111369 Iteration 5 RMS(Cart)= 0.00003000 RMS(Int)= 0.00112112 Iteration 6 RMS(Cart)= 0.00000944 RMS(Int)= 0.00112348 Iteration 7 RMS(Cart)= 0.00000297 RMS(Int)= 0.00112423 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00112446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83644 -0.02709 -0.00523 -0.10910 -0.12026 2.71619 R2 2.05823 -0.00300 -0.00157 -0.02090 -0.02247 2.03576 R3 3.77945 -0.04681 0.00000 0.00000 0.00000 3.77945 R4 2.11167 -0.01034 0.00454 0.04061 0.04746 2.15912 R5 2.67374 -0.00030 0.00260 0.02358 0.02159 2.69533 R6 2.65265 0.00266 0.00097 0.01311 0.01288 2.66554 R7 2.80328 -0.02066 -0.00837 -0.11753 -0.12308 2.68019 R8 2.65948 0.00387 0.00145 0.02021 0.02117 2.68066 R9 2.06634 -0.00554 -0.00052 -0.01495 -0.01546 2.05088 R10 4.41333 -0.06508 0.00000 0.00000 0.00000 4.41333 R11 2.04807 -0.00368 -0.00360 -0.04225 -0.04585 2.00222 R12 2.05903 0.00088 0.00034 0.00493 0.00527 2.06430 R13 2.63320 -0.00117 0.00035 0.00258 0.00345 2.63665 R14 2.63323 -0.00054 0.00037 0.00391 0.00549 2.63873 R15 2.05770 0.00058 0.00037 0.00469 0.00506 2.06276 R16 2.64405 0.00119 0.00073 0.01066 0.01314 2.65719 R17 2.05564 0.00072 0.00041 0.00532 0.00572 2.06136 R18 2.05488 0.00031 0.00027 0.00325 0.00352 2.05840 R19 3.11657 -0.04418 -0.01687 -0.24428 -0.26046 2.85611 R20 2.77902 -0.02977 -0.00390 -0.06987 -0.07376 2.70527 R21 3.17133 0.00820 0.01647 0.21015 0.24288 3.41421 A1 1.92316 0.01680 -0.00101 0.05912 0.02828 1.95144 A2 2.03835 0.03927 0.01820 0.25724 0.23827 2.27662 A3 1.93522 -0.01696 0.00920 0.02460 0.00188 1.93710 A4 2.18638 -0.00051 0.00801 0.05190 0.04313 2.22951 A5 2.01768 -0.00420 -0.00735 -0.06212 -0.05763 1.96005 A6 2.07909 0.00469 -0.00056 0.00996 0.01350 2.09259 A7 2.14573 0.00722 0.00329 0.03751 0.03328 2.17901 A8 2.07455 -0.00409 -0.00050 -0.01405 -0.01460 2.05995 A9 2.06291 -0.00312 -0.00279 -0.02345 -0.01905 2.04385 A10 1.97056 0.00742 0.00294 0.04181 0.04169 2.01225 A11 2.03566 -0.00186 0.00878 0.06164 0.06749 2.10316 A12 1.89007 0.00217 -0.00069 -0.00540 -0.01022 1.87985 A13 2.08204 0.00250 0.00024 0.01041 0.01217 2.09421 A14 2.11799 -0.00257 0.00055 -0.00516 -0.00767 2.11031 A15 2.08308 0.00010 -0.00080 -0.00518 -0.00446 2.07862 A16 2.11846 0.00035 0.00044 0.00231 0.00105 2.11951 A17 2.07626 0.00010 -0.00003 0.00122 0.00204 2.07829 A18 2.08845 -0.00043 -0.00041 -0.00349 -0.00307 2.08538 A19 2.08767 0.00177 -0.00003 0.00547 0.00606 2.09373 A20 2.09539 -0.00058 0.00017 -0.00059 -0.00075 2.09463 A21 2.10011 -0.00118 -0.00014 -0.00483 -0.00529 2.09482 A22 2.08856 -0.00010 0.00012 0.00160 0.00166 2.09022 A23 2.09416 0.00009 -0.00008 -0.00079 -0.00084 2.09332 A24 2.10041 0.00001 -0.00005 -0.00085 -0.00088 2.09953 A25 1.90001 0.01996 0.00752 0.11374 0.12125 2.02126 A26 2.49760 -0.00410 0.00379 -0.01534 -0.01919 2.47841 A27 1.55346 -0.02708 -0.00942 -0.11086 -0.12109 1.43237 D1 -2.21831 0.03400 0.01402 0.27854 0.29725 -1.92107 D2 0.91433 0.03086 0.00684 0.24390 0.25685 1.17117 D3 1.83670 0.00886 -0.01042 -0.03035 -0.05746 1.77924 D4 -1.31385 0.00572 -0.01760 -0.06499 -0.09786 -1.41171 D5 -1.77751 0.02100 -0.04353 0.12262 0.09362 -1.68388 D6 2.28339 -0.02103 -0.06191 -0.20627 -0.27047 2.01292 D7 -0.01969 0.00821 -0.01132 0.00727 -0.00640 -0.02609 D8 3.12227 0.00127 -0.01033 -0.02566 -0.03715 3.08512 D9 3.13115 0.01150 -0.00404 0.04336 0.03703 -3.11501 D10 -0.01008 0.00455 -0.00305 0.01043 0.00628 -0.00380 D11 0.00237 0.00103 0.00592 0.02155 0.02609 0.02846 D12 -3.12532 -0.00145 0.00799 0.01591 0.02293 -3.10239 D13 3.13559 -0.00192 -0.00100 -0.01056 -0.01055 3.12504 D14 0.00790 -0.00441 0.00107 -0.01620 -0.01371 -0.00581 D15 -2.68066 -0.00006 -0.00823 -0.00594 -0.01229 -2.69295 D16 1.39682 -0.00844 -0.01700 -0.09238 -0.11001 1.28681 D17 0.46057 0.00685 -0.00922 0.02679 0.01820 0.47877 D18 -1.74513 -0.00154 -0.01799 -0.05965 -0.07952 -1.82465 D19 0.00351 -0.00166 0.00294 0.00235 0.00538 0.00889 D20 3.13828 0.00089 0.00099 0.00886 0.00954 -3.13537 D21 -3.13774 -0.00828 0.00390 -0.02902 -0.02298 3.12247 D22 -0.00297 -0.00572 0.00195 -0.02251 -0.01882 -0.02178 D23 0.00113 0.00125 0.00113 0.00898 0.00938 0.01051 D24 3.13118 0.00160 -0.00056 0.00562 0.00457 3.13575 D25 -3.12656 -0.00125 0.00320 0.00321 0.00612 -3.12044 D26 0.00350 -0.00090 0.00151 -0.00014 0.00131 0.00480 D27 0.00552 -0.00153 -0.00075 -0.00975 -0.00989 -0.00437 D28 -3.14148 0.00077 -0.00102 0.00049 -0.00056 3.14115 D29 -3.12921 -0.00411 0.00121 -0.01633 -0.01409 3.13989 D30 0.00699 -0.00181 0.00093 -0.00609 -0.00476 0.00222 D31 -0.00783 0.00175 -0.00129 0.00407 0.00241 -0.00542 D32 -3.13784 0.00140 0.00041 0.00744 0.00724 -3.13061 D33 3.13917 -0.00056 -0.00102 -0.00622 -0.00693 3.13224 D34 0.00916 -0.00091 0.00068 -0.00285 -0.00211 0.00706 D35 -3.06184 0.04383 0.00032 0.28765 0.28797 -2.77387 D36 1.10037 0.06158 -0.01917 0.36063 0.32918 1.42955 Item Value Threshold Converged? Maximum Force 0.060001 0.000450 NO RMS Force 0.014159 0.000300 NO Maximum Displacement 1.139285 0.001800 NO RMS Displacement 0.214378 0.001200 NO Predicted change in Energy=-9.053643D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013403 0.397376 -0.423391 2 6 0 -0.982664 -0.626097 -0.261190 3 6 0 -0.778413 -2.033291 -0.149665 4 6 0 0.484155 -2.676401 -0.212088 5 1 0 -2.440605 0.985148 -0.221528 6 1 0 0.110628 1.004966 0.460867 7 6 0 -2.284305 -0.093746 -0.151842 8 6 0 -1.912164 -2.855610 0.075415 9 1 0 0.462314 -3.709784 -0.542963 10 6 0 -3.195694 -2.314951 0.175621 11 6 0 -3.383962 -0.926446 0.058168 12 1 0 -1.774791 -3.934412 0.169382 13 1 0 -4.051326 -2.969076 0.348585 14 1 0 -4.381532 -0.497864 0.145664 15 16 0 1.881461 -1.718489 -1.819631 16 8 0 1.624363 -0.293519 -1.386444 17 8 0 2.977640 -2.377322 -1.176429 18 1 0 0.338009 0.974752 -1.354363 19 1 0 1.161019 -2.612454 0.600539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437344 0.000000 3 C 2.571000 1.426307 0.000000 4 C 3.116787 2.521451 1.418297 0.000000 5 H 2.531478 2.173310 3.446595 4.686283 0.000000 6 H 1.077279 2.092133 3.223996 3.760965 2.640993 7 C 2.365250 1.410541 2.455514 3.786569 1.092382 8 C 3.812943 2.438852 1.418542 2.420149 3.888296 9 H 4.133350 3.417087 2.122431 1.085281 5.529253 10 C 4.244272 2.817896 2.455279 3.717830 3.408598 11 C 3.677839 2.440990 2.838519 4.254141 2.149963 12 H 4.723708 3.428966 2.169982 2.613609 4.979778 13 H 5.333946 3.908716 3.440336 4.579367 4.307591 14 H 4.521143 3.425533 3.927750 5.343119 2.470091 15 S 3.148970 3.438789 3.156393 2.335434 5.342644 16 O 1.999999 2.858915 3.213994 2.890902 4.417690 17 O 4.129493 4.425885 3.909033 2.690143 6.447901 18 H 1.142559 2.345618 3.427246 3.828455 3.000687 19 H 3.380020 3.046895 2.158619 1.059527 5.156572 6 7 8 9 10 6 H 0.000000 7 C 2.705233 0.000000 8 C 4.375421 2.796073 0.000000 9 H 4.833242 4.557699 2.598105 0.000000 10 C 4.694143 2.423141 1.396354 3.980320 0.000000 11 C 4.013063 1.395256 2.426553 4.785621 1.406125 12 H 5.295019 3.887609 1.091566 2.358503 2.154451 13 H 5.755648 3.411790 2.159517 4.660092 1.090826 14 H 4.747352 2.156428 3.414920 5.852647 2.170003 15 S 3.969097 4.772308 4.390425 2.758462 5.487650 16 O 2.718458 4.103881 4.605254 3.705763 5.455198 17 O 4.726560 5.826883 5.070114 2.916093 6.319968 18 H 1.829665 3.076407 4.666821 4.755912 5.064589 19 H 3.769424 4.333616 3.127193 1.732027 4.387484 11 12 13 14 15 11 C 0.000000 12 H 3.413160 0.000000 13 H 2.168422 2.479234 0.000000 14 H 1.089258 4.313412 2.501420 0.000000 15 S 5.646073 4.715365 6.439184 6.676630 0.000000 16 O 5.250792 5.218328 6.510175 6.201603 1.511387 17 O 6.640727 5.178932 7.216801 7.709585 1.431565 18 H 4.411674 5.557483 6.141667 5.166502 3.138832 19 H 4.877873 3.248454 5.230603 5.949645 2.678700 16 17 18 19 16 O 0.000000 17 O 2.493532 0.000000 18 H 1.806722 4.270329 0.000000 19 H 3.088729 2.552061 4.167377 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 0.031630 1.804381 0.430748 2 6 0 -0.914759 0.749589 0.190500 3 6 0 -0.680547 -0.657039 0.220374 4 6 0 0.576166 -1.264185 0.472592 5 1 0 -2.400768 2.317560 -0.047239 6 1 0 -0.165127 2.314936 1.358730 7 6 0 -2.216856 1.240799 -0.039455 8 6 0 -1.787063 -1.521434 0.018618 9 1 0 0.704790 -2.256106 0.051424 10 6 0 -3.069616 -1.020616 -0.213854 11 6 0 -3.285879 0.368396 -0.246440 12 1 0 -1.628331 -2.601101 0.043875 13 1 0 -3.903890 -1.706627 -0.366428 14 1 0 -4.285928 0.764926 -0.417169 15 16 0 2.331742 -0.110691 -0.548023 16 8 0 1.886856 1.253825 -0.074247 17 8 0 3.224007 -0.812873 0.323861 18 1 0 0.584413 2.485153 -0.301659 19 1 0 0.981599 -1.274631 1.451424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2586575 0.6139691 0.5048756 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9513967470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009738 -0.000130 -0.002824 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712538861774E-01 A.U. after 20 cycles NFock= 19 Conv=0.59D-08 -V/T= 1.0021 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 0.042183843 0.005162759 -0.043744475 2 6 -0.005544161 -0.016674495 -0.005752130 3 6 -0.010593020 0.015399669 0.004983197 4 6 0.026279594 0.006638090 -0.043290324 5 1 -0.000471065 -0.001326272 -0.000543912 6 1 0.025954107 -0.003524810 0.010356139 7 6 -0.010811930 -0.004982290 -0.001821024 8 6 -0.015242924 0.005050218 -0.002893002 9 1 0.003294490 -0.000226845 -0.002106102 10 6 0.008096445 -0.000513498 -0.001574505 11 6 0.003944068 0.001369378 0.000025996 12 1 0.000244676 0.001607111 0.000538158 13 1 0.000665232 0.000918968 0.000050621 14 1 0.001055255 -0.000878027 0.000010624 15 16 -0.036088795 -0.025562443 0.046767208 16 8 -0.039234936 0.027427319 0.026167164 17 8 0.022219791 -0.011095639 -0.003654125 18 1 -0.025032516 -0.005893547 0.009933635 19 1 0.009081847 0.007104355 0.006546857 ------------------------------------------------------------------- Cartesian Forces: Max 0.046767208 RMS 0.017292076 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 0.051330967 RMS 0.013228520 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.33D-02 DEPred=-9.05D-02 R= 4.78D-01 Trust test= 4.78D-01 RLast= 8.57D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00535 0.00814 0.01299 0.01527 Eigenvalues --- 0.01780 0.01930 0.02115 0.02123 0.02135 Eigenvalues --- 0.02160 0.02161 0.02175 0.02924 0.04738 Eigenvalues --- 0.08756 0.13420 0.15832 0.15941 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.17390 0.18200 Eigenvalues --- 0.20643 0.22001 0.22658 0.24493 0.24888 Eigenvalues --- 0.27907 0.30259 0.31928 0.32901 0.34063 Eigenvalues --- 0.34176 0.34274 0.35001 0.35096 0.35229 Eigenvalues --- 0.35239 0.40746 0.41870 0.44407 0.45716 Eigenvalues --- 0.46227 0.46331 0.47790 0.789661000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22402259D-02 EMin= 3.86470533D-03 Quartic linear search produced a step of -0.14341. Iteration 1 RMS(Cart)= 0.12088060 RMS(Int)= 0.02953594 Iteration 2 RMS(Cart)= 0.07176983 RMS(Int)= 0.00424269 Iteration 3 RMS(Cart)= 0.00348583 RMS(Int)= 0.00302877 Iteration 4 RMS(Cart)= 0.00000901 RMS(Int)= 0.00302876 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00302876 Iteration 1 RMS(Cart)= 0.00224640 RMS(Int)= 0.00050281 Iteration 2 RMS(Cart)= 0.00063240 RMS(Int)= 0.00055221 Iteration 3 RMS(Cart)= 0.00018519 RMS(Int)= 0.00058307 Iteration 4 RMS(Cart)= 0.00005434 RMS(Int)= 0.00059326 Iteration 5 RMS(Cart)= 0.00001595 RMS(Int)= 0.00059634 Iteration 6 RMS(Cart)= 0.00000468 RMS(Int)= 0.00059725 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00059752 Iteration 8 RMS(Cart)= 0.00000040 RMS(Int)= 0.00059760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71619 0.01856 0.01725 0.01731 0.03011 2.74630 R2 2.03576 0.00885 0.00322 0.01876 0.02198 2.05774 R3 3.77945 -0.03620 0.00000 0.00000 0.00000 3.77945 R4 2.15912 -0.03006 -0.00681 -0.07081 -0.07726 2.08186 R5 2.69533 -0.00956 -0.00310 -0.02791 -0.03379 2.66154 R6 2.66554 0.00641 -0.00185 0.00734 0.00460 2.67014 R7 2.68019 0.01065 0.01765 0.03057 0.05102 2.73121 R8 2.68066 0.00370 -0.00304 0.00354 0.00013 2.68079 R9 2.05088 0.00079 0.00222 -0.00152 0.00070 2.05158 R10 4.41333 -0.05133 0.00000 0.00000 0.00000 4.41333 R11 2.00222 0.01125 0.00658 0.02787 0.03445 2.03666 R12 2.06430 -0.00121 -0.00076 -0.00246 -0.00322 2.06109 R13 2.63665 -0.00777 -0.00050 -0.01213 -0.01222 2.62443 R14 2.63873 -0.01107 -0.00079 -0.01596 -0.01585 2.62287 R15 2.06276 -0.00151 -0.00073 -0.00334 -0.00406 2.05870 R16 2.65719 -0.00663 -0.00188 -0.00859 -0.00917 2.64802 R17 2.06136 -0.00106 -0.00082 -0.00246 -0.00328 2.05808 R18 2.05840 -0.00131 -0.00050 -0.00291 -0.00341 2.05499 R19 2.85611 0.01535 0.03735 0.03767 0.07500 2.93111 R20 2.70527 0.02048 0.01058 0.01841 0.02899 2.73425 R21 3.41421 0.00500 -0.03483 0.10901 0.08199 3.49620 A1 1.95144 0.01747 -0.00406 0.15387 0.14958 2.10102 A2 2.27662 -0.03214 -0.03417 -0.07511 -0.11324 2.16338 A3 1.93710 0.01260 -0.00027 0.05416 0.05184 1.98894 A4 2.22951 0.01117 -0.00619 -0.02743 -0.04627 2.18325 A5 1.96005 -0.00605 0.00826 0.02476 0.04198 2.00203 A6 2.09259 -0.00504 -0.00194 0.00421 0.00530 2.09789 A7 2.17901 -0.00301 -0.00477 -0.02465 -0.03419 2.14482 A8 2.05995 -0.00091 0.00209 -0.00554 -0.00369 2.05626 A9 2.04385 0.00396 0.00273 0.02984 0.03763 2.08148 A10 2.01225 0.00697 -0.00598 0.04913 0.04295 2.05520 A11 2.10316 -0.00203 -0.00968 -0.01343 -0.02331 2.07985 A12 1.87985 0.00086 0.00147 0.03293 0.03414 1.91399 A13 2.09421 -0.00129 -0.00175 0.00348 0.00280 2.09701 A14 2.11031 0.00374 0.00110 -0.00090 -0.00203 2.10828 A15 2.07862 -0.00246 0.00064 -0.00243 -0.00073 2.07789 A16 2.11951 0.00330 -0.00015 0.00382 0.00242 2.12194 A17 2.07829 -0.00201 -0.00029 -0.00324 -0.00298 2.07531 A18 2.08538 -0.00129 0.00044 -0.00054 0.00045 2.08583 A19 2.09373 -0.00027 -0.00087 0.00194 0.00160 2.09532 A20 2.09463 0.00047 0.00011 0.00041 0.00025 2.09488 A21 2.09482 -0.00020 0.00076 -0.00237 -0.00188 2.09294 A22 2.09022 -0.00082 -0.00024 -0.00338 -0.00361 2.08661 A23 2.09332 0.00082 0.00012 0.00338 0.00346 2.09678 A24 2.09953 0.00001 0.00013 0.00016 0.00025 2.09979 A25 2.02126 0.01915 -0.01739 0.05316 0.03577 2.05703 A26 2.47841 0.03720 0.00275 0.09231 0.08663 2.56505 A27 1.43237 -0.01393 0.01736 -0.03016 -0.01838 1.41399 D1 -1.92107 0.00182 -0.04263 0.28044 0.24073 -1.68034 D2 1.17117 0.00343 -0.03683 0.31756 0.28413 1.45530 D3 1.77924 -0.00079 0.00824 -0.04133 -0.04197 1.73727 D4 -1.41171 0.00081 0.01403 -0.00421 0.00143 -1.41027 D5 -1.68388 -0.03507 -0.01343 -0.13953 -0.14387 -1.82775 D6 2.01292 -0.03900 0.03879 -0.48411 -0.43889 1.57404 D7 -0.02609 -0.00049 0.00092 0.07204 0.07123 0.04514 D8 3.08512 0.00116 0.00533 0.05859 0.06338 -3.13468 D9 -3.11501 -0.00222 -0.00531 0.03200 0.02482 -3.09019 D10 -0.00380 -0.00057 -0.00090 0.01856 0.01696 0.01317 D11 0.02846 -0.00091 -0.00374 -0.02352 -0.02802 0.00044 D12 -3.10239 -0.00094 -0.00329 -0.03990 -0.04381 3.13699 D13 3.12504 0.00107 0.00151 0.00927 0.01135 3.13639 D14 -0.00581 0.00104 0.00197 -0.00711 -0.00443 -0.01024 D15 -2.69295 0.00263 0.00176 0.05526 0.05753 -2.63542 D16 1.28681 -0.00490 0.01578 -0.04306 -0.02692 1.25990 D17 0.47877 0.00107 -0.00261 0.06915 0.06617 0.54493 D18 -1.82465 -0.00646 0.01140 -0.02917 -0.01828 -1.84294 D19 0.00889 -0.00017 -0.00077 -0.01624 -0.01683 -0.00794 D20 -3.13537 0.00009 -0.00137 0.00308 0.00172 -3.13364 D21 3.12247 0.00123 0.00330 -0.02955 -0.02562 3.09685 D22 -0.02178 0.00149 0.00270 -0.01023 -0.00707 -0.02885 D23 0.01051 -0.00070 -0.00135 -0.00733 -0.00900 0.00151 D24 3.13575 -0.00035 -0.00066 0.00350 0.00262 3.13836 D25 -3.12044 -0.00074 -0.00088 -0.02360 -0.02464 3.13811 D26 0.00480 -0.00039 -0.00019 -0.01278 -0.01302 -0.00822 D27 -0.00437 0.00050 0.00142 0.00218 0.00382 -0.00055 D28 3.14115 0.00030 0.00008 0.00981 0.00985 -3.13218 D29 3.13989 0.00024 0.00202 -0.01722 -0.01484 3.12505 D30 0.00222 0.00004 0.00068 -0.00959 -0.00880 -0.00657 D31 -0.00542 -0.00005 -0.00035 0.00982 0.00928 0.00386 D32 -3.13061 -0.00041 -0.00104 -0.00108 -0.00238 -3.13299 D33 3.13224 0.00015 0.00099 0.00219 0.00326 3.13550 D34 0.00706 -0.00021 0.00030 -0.00870 -0.00841 -0.00135 D35 -2.77387 -0.03087 -0.04130 -0.09027 -0.13157 -2.90544 D36 1.42955 -0.02386 -0.04721 0.11145 0.05738 1.48693 Item Value Threshold Converged? Maximum Force 0.038794 0.000450 NO RMS Force 0.011272 0.000300 NO Maximum Displacement 0.804729 0.001800 NO RMS Displacement 0.170632 0.001200 NO Predicted change in Energy=-3.232307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018357 0.351763 -0.485412 2 6 0 -1.064606 -0.629939 -0.253818 3 6 0 -0.866214 -2.022309 -0.178928 4 6 0 0.439192 -2.635289 -0.274026 5 1 0 -2.510822 0.992043 -0.145176 6 1 0 0.447276 0.868402 0.352441 7 6 0 -2.358881 -0.086686 -0.091860 8 6 0 -2.002341 -2.841722 0.045210 9 1 0 0.497409 -3.640291 -0.680500 10 6 0 -3.271010 -2.299548 0.196791 11 6 0 -3.453611 -0.911803 0.130573 12 1 0 -1.868184 -3.920673 0.113737 13 1 0 -4.124490 -2.951732 0.376638 14 1 0 -4.444534 -0.482026 0.256730 15 16 0 2.131827 -1.801343 -1.650170 16 8 0 1.616485 -0.361704 -1.389986 17 8 0 3.403484 -2.179024 -1.072433 18 1 0 0.187984 0.811604 -1.465034 19 1 0 1.126927 -2.536942 0.549931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453277 0.000000 3 C 2.539490 1.408425 0.000000 4 C 3.029277 2.506640 1.445293 0.000000 5 H 2.595785 2.175814 3.433976 4.677256 0.000000 6 H 1.088911 2.213225 3.219288 3.559266 3.002208 7 C 2.413540 1.412976 2.445869 3.789166 1.090680 8 C 3.796854 2.420898 1.418613 2.470953 3.872022 9 H 4.029959 3.418211 2.174605 1.085652 5.549283 10 C 4.251423 2.803365 2.449708 3.754995 3.395497 11 C 3.711739 2.436093 2.832603 4.276450 2.142316 12 H 4.694097 3.407310 2.166422 2.669561 4.961330 13 H 5.340088 3.892439 3.433489 4.620681 4.292968 14 H 4.564758 3.421468 3.920031 5.363676 2.464477 15 S 3.258192 3.679561 3.346883 2.335434 5.623362 16 O 2.000000 2.924223 3.223052 2.792951 4.518501 17 O 4.296332 4.799336 4.365000 3.103653 6.774547 18 H 1.101675 2.261432 3.285797 3.655499 3.009674 19 H 3.275398 3.014215 2.183734 1.077756 5.115675 6 7 8 9 10 6 H 0.000000 7 C 2.997351 0.000000 8 C 4.456460 2.781391 0.000000 9 H 4.625775 4.597065 2.722705 0.000000 10 C 4.887308 2.410821 1.387966 4.094901 0.000000 11 C 4.293632 1.388787 2.416208 4.869605 1.401273 12 H 5.324807 3.870725 1.089417 2.511067 2.145429 13 H 5.957772 3.397846 2.150688 4.790992 1.089090 14 H 5.075688 2.151222 3.402530 5.939347 2.164287 15 S 3.738409 5.053201 4.587815 2.644487 5.731502 16 O 2.432337 4.190979 4.615862 3.536217 5.491876 17 O 4.478419 6.208402 5.559788 3.276307 6.795169 18 H 1.836756 3.029695 4.519419 4.531071 4.940199 19 H 3.478117 4.308888 3.184330 1.768512 4.418474 11 12 13 14 15 11 C 0.000000 12 H 3.401054 0.000000 13 H 2.161467 2.469591 0.000000 14 H 1.087451 4.299107 2.493242 0.000000 15 S 5.929540 4.858293 6.676289 6.973190 0.000000 16 O 5.321709 5.202918 6.541254 6.281887 1.551075 17 O 7.076216 5.677220 7.705016 8.138664 1.446905 18 H 4.333279 5.395812 6.012644 5.108637 3.261946 19 H 4.878348 3.328013 5.270623 5.945572 2.528117 16 17 18 19 16 O 0.000000 17 O 2.568434 0.000000 18 H 1.850108 4.408790 0.000000 19 H 2.955437 2.818312 4.019261 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 -0.008177 1.769919 0.304491 2 6 0 -1.025740 0.743190 0.154802 3 6 0 -0.781470 -0.643872 0.147512 4 6 0 0.533312 -1.210279 0.346017 5 1 0 -2.532485 2.307689 0.027414 6 1 0 0.193538 2.207089 1.281180 7 6 0 -2.343702 1.233524 0.016785 8 6 0 -1.892156 -1.510750 -0.017894 9 1 0 0.748628 -2.165121 -0.123617 10 6 0 -3.182667 -1.019751 -0.159144 11 6 0 -3.413756 0.362200 -0.139767 12 1 0 -1.724489 -2.587187 -0.018693 13 1 0 -4.018132 -1.708584 -0.275869 14 1 0 -4.424105 0.751151 -0.242052 15 16 0 2.481834 -0.193643 -0.443897 16 8 0 1.841755 1.197138 -0.195182 17 8 0 3.575189 -0.597807 0.413287 18 1 0 0.423744 2.335382 -0.536571 19 1 0 0.974537 -1.181873 1.328906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4579687 0.5535321 0.4660679 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6800530925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011814 -0.000810 -0.003946 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.541679564055E-01 A.U. after 20 cycles NFock= 19 Conv=0.58D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050694730 -0.018903315 -0.026338526 2 6 0.003525015 0.009031561 -0.001839766 3 6 0.016276643 -0.002466320 0.000444730 4 6 0.036247135 0.001656897 -0.025559663 5 1 0.000918711 -0.000293902 -0.000022654 6 1 0.004888648 -0.008133579 0.000043775 7 6 -0.004770708 -0.000013913 -0.004363675 8 6 -0.004170989 -0.001638376 -0.002342988 9 1 -0.004337910 0.001301962 0.002803858 10 6 0.003459774 -0.005007099 -0.000125451 11 6 0.000568974 0.005603645 -0.000208002 12 1 0.000917452 -0.000024541 -0.000103704 13 1 -0.000540264 -0.000147417 0.000082953 14 1 -0.000244359 -0.000192717 0.000415342 15 16 -0.040906146 0.006478286 0.031504356 16 8 -0.030215538 0.004268913 0.018041720 17 8 -0.009036682 -0.003293418 0.001321037 18 1 -0.019728574 0.009205535 0.001172362 19 1 -0.003545913 0.002567800 0.005074295 ------------------------------------------------------------------- Cartesian Forces: Max 0.050694730 RMS 0.013762082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050160187 RMS 0.011283797 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.71D-02 DEPred=-3.23D-02 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 8.4853D-01 2.0819D+00 Trust test= 5.29D-01 RLast= 6.94D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00556 0.00933 0.01519 0.01559 Eigenvalues --- 0.01787 0.01880 0.02115 0.02124 0.02135 Eigenvalues --- 0.02160 0.02161 0.02175 0.02870 0.05628 Eigenvalues --- 0.08596 0.13638 0.15480 0.15897 0.15978 Eigenvalues --- 0.15998 0.16000 0.16000 0.16006 0.20069 Eigenvalues --- 0.21897 0.22012 0.22661 0.24493 0.24725 Eigenvalues --- 0.27778 0.30261 0.32312 0.33383 0.33915 Eigenvalues --- 0.34181 0.34250 0.35000 0.35095 0.35228 Eigenvalues --- 0.35239 0.41239 0.41821 0.44043 0.45635 Eigenvalues --- 0.46308 0.46653 0.53450 0.786911000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52008281D-02 EMin= 3.38139893D-03 Quartic linear search produced a step of -0.17413. Iteration 1 RMS(Cart)= 0.18943825 RMS(Int)= 0.03829633 Iteration 2 RMS(Cart)= 0.07327518 RMS(Int)= 0.00561164 Iteration 3 RMS(Cart)= 0.00864546 RMS(Int)= 0.00310774 Iteration 4 RMS(Cart)= 0.00049252 RMS(Int)= 0.00310508 Iteration 5 RMS(Cart)= 0.00001761 RMS(Int)= 0.00310508 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00310508 Iteration 1 RMS(Cart)= 0.00232499 RMS(Int)= 0.00063715 Iteration 2 RMS(Cart)= 0.00069230 RMS(Int)= 0.00070195 Iteration 3 RMS(Cart)= 0.00021492 RMS(Int)= 0.00074505 Iteration 4 RMS(Cart)= 0.00006687 RMS(Int)= 0.00076022 Iteration 5 RMS(Cart)= 0.00002081 RMS(Int)= 0.00076509 Iteration 6 RMS(Cart)= 0.00000648 RMS(Int)= 0.00076663 Iteration 7 RMS(Cart)= 0.00000202 RMS(Int)= 0.00076711 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00076726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74630 -0.00242 -0.00524 -0.00732 -0.01677 2.72952 R2 2.05774 -0.00173 -0.00383 0.00880 0.00498 2.06272 R3 3.77945 -0.05016 0.00000 0.00000 0.00000 3.77945 R4 2.08186 0.00066 0.01345 -0.03673 -0.02317 2.05870 R5 2.66154 0.01927 0.00588 0.01005 0.01278 2.67432 R6 2.67014 0.00275 -0.00080 0.01234 0.01071 2.68085 R7 2.73121 -0.00123 -0.00888 0.00800 0.00051 2.73172 R8 2.68079 0.00284 -0.00002 0.01094 0.01066 2.69145 R9 2.05158 -0.00249 -0.00012 -0.00746 -0.00758 2.04401 R10 4.41333 -0.04736 0.00000 0.00000 0.00000 4.41333 R11 2.03666 0.00185 -0.00600 0.01891 0.01291 2.04958 R12 2.06109 -0.00042 0.00056 -0.00206 -0.00150 2.05959 R13 2.62443 -0.00242 0.00213 -0.01288 -0.01045 2.61398 R14 2.62287 -0.00272 0.00276 -0.01608 -0.01247 2.61041 R15 2.05870 0.00013 0.00071 -0.00171 -0.00100 2.05770 R16 2.64802 0.00302 0.00160 -0.00055 0.00219 2.65021 R17 2.05808 0.00053 0.00057 -0.00014 0.00043 2.05851 R18 2.05499 0.00019 0.00059 -0.00146 -0.00087 2.05412 R19 2.93111 -0.02467 -0.01306 -0.05493 -0.06689 2.86422 R20 2.73425 -0.00656 -0.00505 -0.00265 -0.00769 2.72657 R21 3.49620 -0.00782 -0.01428 0.12218 0.11854 3.61474 A1 2.10102 0.00172 -0.02605 0.08753 0.06434 2.16536 A2 2.16338 -0.00344 0.01972 -0.09453 -0.07353 2.08985 A3 1.98894 0.00112 -0.00903 0.02032 0.01400 2.00295 A4 2.18325 0.01411 0.00806 0.01284 0.00912 2.19237 A5 2.00203 -0.01158 -0.00731 -0.01381 -0.01243 1.98961 A6 2.09789 -0.00253 -0.00092 0.00114 0.00313 2.10102 A7 2.14482 0.02450 0.00595 0.04245 0.04315 2.18797 A8 2.05626 -0.00539 0.00064 -0.01845 -0.01819 2.03807 A9 2.08148 -0.01925 -0.00655 -0.02567 -0.02752 2.05396 A10 2.05520 -0.00370 -0.00748 0.00770 -0.00011 2.05509 A11 2.07985 -0.00853 0.00406 -0.05081 -0.04709 2.03276 A12 1.91399 0.00570 -0.00594 0.01803 0.01164 1.92562 A13 2.09701 -0.00225 -0.00049 -0.00313 -0.00260 2.09441 A14 2.10828 0.00272 0.00035 0.00544 0.00364 2.11192 A15 2.07789 -0.00048 0.00013 -0.00240 -0.00124 2.07665 A16 2.12194 0.00387 -0.00042 0.01325 0.01172 2.13366 A17 2.07531 -0.00286 0.00052 -0.01120 -0.01032 2.06499 A18 2.08583 -0.00103 -0.00008 -0.00247 -0.00209 2.08374 A19 2.09532 0.00115 -0.00028 0.00283 0.00296 2.09828 A20 2.09488 -0.00036 -0.00004 0.00069 0.00039 2.09527 A21 2.09294 -0.00080 0.00033 -0.00366 -0.00357 2.08937 A22 2.08661 0.00015 0.00063 -0.00461 -0.00411 2.08249 A23 2.09678 0.00026 -0.00060 0.00489 0.00435 2.10113 A24 2.09979 -0.00040 -0.00004 -0.00024 -0.00023 2.09955 A25 2.05703 0.00896 -0.00623 0.08187 0.07564 2.13267 A26 2.56505 -0.03171 -0.01509 -0.05504 -0.08108 2.48397 A27 1.41399 -0.02306 0.00320 -0.04604 -0.04755 1.36644 D1 -1.68034 0.01353 -0.04192 0.32717 0.28493 -1.39540 D2 1.45530 0.01367 -0.04947 0.36087 0.31194 1.76724 D3 1.73727 0.01608 0.00731 0.26259 0.26023 1.99750 D4 -1.41027 0.01622 -0.00025 0.29630 0.28723 -1.12304 D5 -1.82775 0.00980 0.02505 -0.00726 0.02941 -1.79834 D6 1.57404 0.01206 0.07642 -0.07921 -0.00194 1.57210 D7 0.04514 0.00784 -0.01240 0.12512 0.11175 0.15689 D8 -3.13468 0.00314 -0.01104 0.07319 0.06212 -3.07256 D9 -3.09019 0.00772 -0.00432 0.08974 0.08320 -3.00700 D10 0.01317 0.00302 -0.00295 0.03781 0.03357 0.04674 D11 0.00044 -0.00117 0.00488 -0.03309 -0.02815 -0.02771 D12 3.13699 -0.00247 0.00763 -0.05393 -0.04554 3.09144 D13 3.13639 -0.00097 -0.00198 -0.00113 -0.00267 3.13372 D14 -0.01024 -0.00227 0.00077 -0.02197 -0.02007 -0.03032 D15 -2.63542 -0.00615 -0.01002 -0.06855 -0.07786 -2.71328 D16 1.25990 0.00043 0.00469 -0.04197 -0.03685 1.22304 D17 0.54493 -0.00170 -0.01152 -0.01608 -0.02804 0.51690 D18 -1.84294 0.00488 0.00318 0.01049 0.01297 -1.82997 D19 -0.00794 -0.00173 0.00293 -0.02639 -0.02317 -0.03111 D20 -3.13364 0.00010 -0.00030 0.00481 0.00407 -3.12957 D21 3.09685 -0.00527 0.00446 -0.07483 -0.06726 3.02959 D22 -0.02885 -0.00344 0.00123 -0.04362 -0.04002 -0.06887 D23 0.00151 0.00005 0.00157 -0.00719 -0.00606 -0.00456 D24 3.13836 0.00055 -0.00046 0.00439 0.00352 -3.14130 D25 3.13811 -0.00124 0.00429 -0.02780 -0.02329 3.11482 D26 -0.00822 -0.00074 0.00227 -0.01622 -0.01371 -0.02193 D27 -0.00055 -0.00042 -0.00066 -0.00193 -0.00192 -0.00247 D28 -3.13218 0.00078 -0.00172 0.01442 0.01268 -3.11950 D29 3.12505 -0.00228 0.00258 -0.03340 -0.02951 3.09554 D30 -0.00657 -0.00107 0.00153 -0.01704 -0.01492 -0.02149 D31 0.00386 0.00132 -0.00162 0.01904 0.01698 0.02084 D32 -3.13299 0.00082 0.00041 0.00743 0.00739 -3.12560 D33 3.13550 0.00012 -0.00057 0.00273 0.00245 3.13795 D34 -0.00135 -0.00038 0.00146 -0.00888 -0.00713 -0.00848 D35 -2.90544 0.01539 0.02291 -0.01404 0.00886 -2.89658 D36 1.48693 0.00428 -0.00999 -0.35567 -0.37281 1.11412 Item Value Threshold Converged? Maximum Force 0.035401 0.000450 NO RMS Force 0.007976 0.000300 NO Maximum Displacement 1.110327 0.001800 NO RMS Displacement 0.251363 0.001200 NO Predicted change in Energy=-2.110357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031604 0.385839 -0.355737 2 6 0 -0.992902 -0.615870 -0.173362 3 6 0 -0.774090 -2.010906 -0.079806 4 6 0 0.517947 -2.649402 0.032506 5 1 0 -2.470369 0.985264 -0.181031 6 1 0 0.661558 0.769665 0.448816 7 6 0 -2.309503 -0.090706 -0.115757 8 6 0 -1.930646 -2.836954 0.012555 9 1 0 0.603933 -3.674407 -0.302041 10 6 0 -3.208817 -2.314292 0.048324 11 6 0 -3.405801 -0.926732 -0.003528 12 1 0 -1.790997 -3.913531 0.097155 13 1 0 -4.067359 -2.978443 0.140111 14 1 0 -4.410260 -0.513498 0.039513 15 16 0 1.751658 -1.760976 -1.740320 16 8 0 1.474881 -0.280628 -1.569316 17 8 0 3.084298 -2.308147 -1.659993 18 1 0 0.058284 0.970506 -1.274582 19 1 0 1.044115 -2.514001 0.971201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444401 0.000000 3 C 2.543554 1.415188 0.000000 4 C 3.098378 2.541711 1.445562 0.000000 5 H 2.578701 2.178669 3.444509 4.710247 0.000000 6 H 1.091544 2.245896 3.173657 3.447311 3.201898 7 C 2.401138 1.418645 2.458852 3.816199 1.089886 8 C 3.791103 2.418087 1.424257 2.455847 3.864987 9 H 4.100737 3.452693 2.171536 1.081643 5.583772 10 C 4.237251 2.800725 2.456899 3.741834 3.388949 11 C 3.696302 2.438762 2.847306 4.285404 2.135947 12 H 4.691649 3.403631 2.164577 2.633140 4.953496 13 H 5.325951 3.890026 3.439493 4.598357 4.285380 14 H 4.549196 3.425512 3.934235 5.371160 2.461323 15 S 3.079686 3.361432 3.033014 2.335434 5.272449 16 O 2.000000 2.854999 3.204742 3.015401 4.369760 17 O 4.275230 4.658050 4.180012 3.093083 6.624818 18 H 1.089415 2.198697 3.318005 3.876016 2.755024 19 H 3.345896 3.010376 2.159535 1.084590 5.091571 6 7 8 9 10 6 H 0.000000 7 C 3.144229 0.000000 8 C 4.462907 2.775225 0.000000 9 H 4.507425 4.622307 2.687822 0.000000 10 C 4.964975 2.404167 1.381368 4.063217 0.000000 11 C 4.430099 1.383258 2.413564 4.869989 1.402431 12 H 5.298208 3.863699 1.088888 2.439719 2.137794 13 H 6.042041 3.390362 2.145188 4.743505 1.089319 14 H 5.247606 2.148498 3.398185 5.937183 2.164809 15 S 3.519201 4.682096 4.217779 2.654644 5.302048 16 O 2.416084 4.058381 4.542547 3.725892 5.356264 17 O 4.448559 6.032810 5.312882 3.140527 6.520865 18 H 1.836948 2.841736 4.484342 4.776902 4.818084 19 H 3.346894 4.277919 3.142054 1.778046 4.356491 11 12 13 14 15 11 C 0.000000 12 H 3.396866 0.000000 13 H 2.160512 2.461312 0.000000 14 H 1.086993 4.292328 2.490713 0.000000 15 S 5.505614 4.534337 6.235319 6.534006 0.000000 16 O 5.166255 5.161498 6.396621 6.105525 1.515677 17 O 6.839120 5.425249 7.405125 7.891609 1.442837 18 H 4.149093 5.399567 5.883578 4.888456 3.247371 19 H 4.824031 3.280320 5.199383 5.883899 2.901726 16 17 18 19 16 O 0.000000 17 O 2.590228 0.000000 18 H 1.912838 4.478267 0.000000 19 H 3.409947 3.335852 4.261127 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 0.036916 1.784104 0.519926 2 6 0 -0.937784 0.744272 0.285396 3 6 0 -0.681927 -0.647252 0.316346 4 6 0 0.546899 -1.262151 0.765271 5 1 0 -2.427618 2.301223 -0.035379 6 1 0 0.368769 2.098809 1.511038 7 6 0 -2.235685 1.228474 -0.020471 8 6 0 -1.764263 -1.506407 -0.028488 9 1 0 0.787070 -2.245113 0.383100 10 6 0 -3.018822 -1.021518 -0.343353 11 6 0 -3.266267 0.358834 -0.328739 12 1 0 -1.598372 -2.582255 -0.001908 13 1 0 -3.826575 -1.712341 -0.581925 14 1 0 -4.256872 0.740839 -0.561819 15 16 0 2.212807 -0.167035 -0.451167 16 8 0 1.816310 1.280825 -0.241957 17 8 0 3.485001 -0.686853 -0.011743 18 1 0 0.311087 2.460246 -0.289077 19 1 0 0.752711 -1.210759 1.828914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2477728 0.6091892 0.5072935 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 331.7413108364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006998 -0.003407 0.000594 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.420584239049E-01 A.U. after 20 cycles NFock= 19 Conv=0.54D-08 -V/T= 1.0012 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 0.043991117 -0.018114261 -0.030029891 2 6 0.009458112 0.005748524 0.001165267 3 6 0.009812285 -0.003728467 0.013593517 4 6 0.010443751 0.020089565 -0.033105704 5 1 0.001419547 0.000553171 0.000688937 6 1 0.001742616 -0.010615358 -0.003391592 7 6 -0.007127774 -0.001533794 -0.009005620 8 6 -0.004229430 -0.003418640 -0.003668234 9 1 -0.000965453 -0.000314550 0.002256947 10 6 0.002153978 -0.008515261 0.000853855 11 6 0.000360825 0.009199684 -0.000596878 12 1 0.000688909 -0.001033075 -0.000732411 13 1 -0.000899677 -0.000335069 -0.000087736 14 1 -0.000695275 -0.000110177 0.000906573 15 16 -0.012840979 -0.016586377 0.025278375 16 8 -0.036747237 0.007373031 0.035812890 17 8 -0.006850175 -0.000004406 0.006351400 18 1 -0.015164778 0.014546219 0.002765499 19 1 0.005449640 0.006799239 -0.009055196 ------------------------------------------------------------------- Cartesian Forces: Max 0.043991117 RMS 0.013333808 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 0.049103305 RMS 0.008903363 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.21D-02 DEPred=-2.11D-02 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-01 DXNew= 1.4270D+00 2.2536D+00 Trust test= 5.74D-01 RLast= 7.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00698 0.00917 0.01539 0.01654 Eigenvalues --- 0.01850 0.02113 0.02125 0.02134 0.02159 Eigenvalues --- 0.02160 0.02174 0.02237 0.03619 0.04797 Eigenvalues --- 0.07624 0.13742 0.15832 0.15963 0.15984 Eigenvalues --- 0.15991 0.15997 0.15999 0.17197 0.20098 Eigenvalues --- 0.22000 0.22481 0.22971 0.24530 0.27157 Eigenvalues --- 0.28525 0.29931 0.32622 0.33668 0.34092 Eigenvalues --- 0.34198 0.34992 0.35071 0.35212 0.35233 Eigenvalues --- 0.35502 0.39783 0.41769 0.42037 0.45170 Eigenvalues --- 0.46305 0.46486 0.47766 0.783871000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77893827D-02 EMin= 4.90976194D-03 Quartic linear search produced a step of -0.02894. Iteration 1 RMS(Cart)= 0.08708877 RMS(Int)= 0.00964490 Iteration 2 RMS(Cart)= 0.01227193 RMS(Int)= 0.00048797 Iteration 3 RMS(Cart)= 0.00026631 RMS(Int)= 0.00041841 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00041841 Iteration 1 RMS(Cart)= 0.00021475 RMS(Int)= 0.00006105 Iteration 2 RMS(Cart)= 0.00006480 RMS(Int)= 0.00006725 Iteration 3 RMS(Cart)= 0.00002005 RMS(Int)= 0.00007135 Iteration 4 RMS(Cart)= 0.00000621 RMS(Int)= 0.00007279 Iteration 5 RMS(Cart)= 0.00000192 RMS(Int)= 0.00007325 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00007339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72952 -0.00316 0.00049 -0.00519 -0.00504 2.72448 R2 2.06272 -0.00523 -0.00014 -0.00687 -0.00701 2.05570 R3 3.77945 -0.04147 0.00000 0.00000 0.00000 3.77945 R4 2.05870 -0.00147 0.00067 -0.00850 -0.00785 2.05085 R5 2.67432 -0.00051 -0.00037 0.00967 0.00915 2.68346 R6 2.68085 0.00428 -0.00031 0.01381 0.01344 2.69429 R7 2.73172 -0.01353 -0.00001 -0.02059 -0.02050 2.71122 R8 2.69145 0.00431 -0.00031 0.01366 0.01344 2.70489 R9 2.04401 -0.00048 0.00022 -0.00296 -0.00274 2.04127 R10 4.41333 -0.04910 0.00000 0.00000 0.00000 4.41333 R11 2.04958 -0.00434 -0.00037 0.00054 0.00017 2.04975 R12 2.05959 0.00030 0.00004 -0.00098 -0.00093 2.05865 R13 2.61398 0.00009 0.00030 -0.00645 -0.00623 2.60775 R14 2.61041 -0.00039 0.00036 -0.00895 -0.00852 2.60188 R15 2.05770 0.00105 0.00003 0.00137 0.00140 2.05910 R16 2.65021 0.00944 -0.00006 0.01868 0.01859 2.66880 R17 2.05851 0.00091 -0.00001 0.00207 0.00206 2.06058 R18 2.05412 0.00064 0.00003 0.00070 0.00073 2.05485 R19 2.86422 -0.00026 0.00194 -0.02828 -0.02625 2.83796 R20 2.72657 -0.00597 0.00022 -0.00295 -0.00273 2.72384 R21 3.61474 0.00166 -0.00343 0.16940 0.16703 3.78177 A1 2.16536 -0.00812 -0.00186 -0.00469 -0.00647 2.15889 A2 2.08985 0.00736 0.00213 -0.05020 -0.04801 2.04185 A3 2.00295 0.00019 -0.00041 0.05716 0.05681 2.05976 A4 2.19237 -0.00053 -0.00026 -0.00166 -0.00295 2.18942 A5 1.98961 0.00257 0.00036 0.00849 0.00943 1.99903 A6 2.10102 -0.00200 -0.00009 -0.00699 -0.00665 2.09437 A7 2.18797 -0.00825 -0.00125 0.00237 -0.00034 2.18763 A8 2.03807 0.00399 0.00053 0.00205 0.00202 2.04009 A9 2.05396 0.00441 0.00080 0.00135 0.00148 2.05544 A10 2.05509 -0.00069 0.00000 0.00806 0.00680 2.06190 A11 2.03276 0.00717 0.00136 0.02574 0.02585 2.05861 A12 1.92562 0.00009 -0.00034 0.03350 0.03157 1.95719 A13 2.09441 -0.00166 0.00008 -0.01069 -0.01071 2.08370 A14 2.11192 0.00038 -0.00011 0.00475 0.00426 2.11618 A15 2.07665 0.00131 0.00004 0.00664 0.00657 2.08322 A16 2.13366 -0.00197 -0.00034 0.00088 0.00065 2.13431 A17 2.06499 0.00036 0.00030 -0.00668 -0.00646 2.05853 A18 2.08374 0.00162 0.00006 0.00618 0.00617 2.08991 A19 2.09828 -0.00082 -0.00009 -0.00022 -0.00033 2.09795 A20 2.09527 0.00070 -0.00001 0.00275 0.00270 2.09797 A21 2.08937 0.00013 0.00010 -0.00219 -0.00213 2.08724 A22 2.08249 0.00043 0.00012 0.00006 0.00003 2.08253 A23 2.10113 0.00022 -0.00013 0.00366 0.00360 2.10473 A24 2.09955 -0.00065 0.00001 -0.00370 -0.00362 2.09593 A25 2.13267 0.00393 -0.00219 0.05473 0.05254 2.18522 A26 2.48397 0.01404 0.00235 -0.02287 -0.02141 2.46256 A27 1.36644 -0.02197 0.00138 -0.07278 -0.07141 1.29504 D1 -1.39540 0.00665 -0.00825 0.18415 0.17589 -1.21952 D2 1.76724 0.00466 -0.00903 0.19310 0.18417 1.95140 D3 1.99750 0.00935 -0.00753 0.16526 0.15684 2.15434 D4 -1.12304 0.00736 -0.00831 0.17422 0.16512 -0.95793 D5 -1.79834 -0.00911 -0.00085 -0.02669 -0.02660 -1.82495 D6 1.57210 -0.00536 0.00006 -0.03694 -0.03679 1.53531 D7 0.15689 -0.00487 -0.00323 -0.08644 -0.08981 0.06708 D8 -3.07256 -0.00254 -0.00180 -0.00668 -0.00845 -3.08101 D9 -3.00700 -0.00270 -0.00241 -0.09574 -0.09833 -3.10532 D10 0.04674 -0.00038 -0.00097 -0.01598 -0.01696 0.02978 D11 -0.02771 0.00106 0.00081 -0.00945 -0.00858 -0.03629 D12 3.09144 0.00261 0.00132 0.02730 0.02856 3.12000 D13 3.13372 -0.00084 0.00008 -0.00107 -0.00083 3.13289 D14 -0.03032 0.00071 0.00058 0.03568 0.03631 0.00600 D15 -2.71328 -0.00104 0.00225 -0.10371 -0.10095 -2.81423 D16 1.22304 -0.00915 0.00107 -0.20060 -0.19989 1.02315 D17 0.51690 -0.00336 0.00081 -0.18416 -0.18299 0.33391 D18 -1.82997 -0.01147 -0.00038 -0.28105 -0.28193 -2.11190 D19 -0.03111 -0.00013 0.00067 -0.01287 -0.01214 -0.04325 D20 -3.12957 -0.00069 -0.00012 -0.02332 -0.02341 3.13021 D21 3.02959 0.00135 0.00195 0.06063 0.06277 3.09236 D22 -0.06887 0.00078 0.00116 0.05018 0.05150 -0.01737 D23 -0.00456 -0.00038 0.00018 -0.02583 -0.02578 -0.03034 D24 -3.14130 -0.00093 -0.00010 -0.02894 -0.02919 3.11269 D25 3.11482 0.00112 0.00067 0.01034 0.01113 3.12595 D26 -0.02193 0.00057 0.00040 0.00722 0.00772 -0.01420 D27 -0.00247 0.00034 0.00006 0.02258 0.02266 0.02019 D28 -3.11950 0.00004 -0.00037 0.00662 0.00619 -3.11331 D29 3.09554 0.00088 0.00085 0.03283 0.03382 3.12936 D30 -0.02149 0.00058 0.00043 0.01687 0.01735 -0.00414 D31 0.02084 -0.00013 -0.00049 -0.00284 -0.00338 0.01746 D32 -3.12560 0.00043 -0.00021 0.00029 0.00004 -3.12556 D33 3.13795 0.00018 -0.00007 0.01313 0.01305 -3.13218 D34 -0.00848 0.00073 0.00021 0.01626 0.01647 0.00799 D35 -2.89658 0.01624 -0.00026 0.21615 0.21590 -2.68068 D36 1.11412 0.01609 0.01079 -0.01344 -0.00327 1.11085 Item Value Threshold Converged? Maximum Force 0.016239 0.000450 NO RMS Force 0.004996 0.000300 NO Maximum Displacement 0.317139 0.001800 NO RMS Displacement 0.093145 0.001200 NO Predicted change in Energy=-1.254584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051169 0.390132 -0.301518 2 6 0 -0.977832 -0.608383 -0.150795 3 6 0 -0.758296 -2.007000 -0.040541 4 6 0 0.526236 -2.643492 0.016589 5 1 0 -2.464087 0.981762 -0.230636 6 1 0 0.750543 0.659794 0.486858 7 6 0 -2.307391 -0.093560 -0.153797 8 6 0 -1.919484 -2.841287 0.025957 9 1 0 0.582412 -3.698565 -0.208096 10 6 0 -3.196040 -2.325507 0.036453 11 6 0 -3.399258 -0.930247 -0.043922 12 1 0 -1.770947 -3.918210 0.099872 13 1 0 -4.056077 -2.991272 0.114479 14 1 0 -4.407616 -0.523979 -0.020441 15 16 0 1.673182 -1.728761 -1.800561 16 8 0 1.443595 -0.260950 -1.581064 17 8 0 2.916475 -2.419462 -1.566535 18 1 0 -0.017866 1.041828 -1.166573 19 1 0 1.198817 -2.360060 0.818980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441733 0.000000 3 C 2.543538 1.420028 0.000000 4 C 3.087030 2.536120 1.434715 0.000000 5 H 2.584871 2.178047 3.446528 4.705913 0.000000 6 H 1.087832 2.236550 3.109105 3.344124 3.309427 7 C 2.412174 1.425755 2.464503 3.815839 1.089391 8 C 3.799050 2.429775 1.431368 2.453723 3.870160 9 H 4.124123 3.462205 2.164940 1.080193 5.584543 10 C 4.246562 2.811409 2.459669 3.735887 3.397810 11 C 3.703404 2.445061 2.852033 4.283500 2.136629 12 H 4.695000 3.412743 2.167464 2.628477 4.959778 13 H 5.336330 3.901810 3.445023 4.596534 4.294011 14 H 4.560193 3.433297 3.939199 5.369972 2.467537 15 S 3.060681 3.317356 3.014494 2.335434 5.189277 16 O 2.000000 2.833670 3.204719 3.011735 4.317171 17 O 4.207621 4.522163 4.000341 2.875711 6.504106 18 H 1.085262 2.162530 3.333397 3.908644 2.619844 19 H 3.183735 2.957471 2.166499 1.084680 5.068168 6 7 8 9 10 6 H 0.000000 7 C 3.213867 0.000000 8 C 4.427081 2.780790 0.000000 9 H 4.416619 4.620603 2.655031 0.000000 10 C 4.968944 2.409872 1.376857 4.027629 0.000000 11 C 4.475579 1.379961 2.417993 4.852240 1.412270 12 H 5.240781 3.870409 1.089628 2.383566 2.138134 13 H 6.047523 3.395086 2.143679 4.703179 1.090410 14 H 5.316509 2.148020 3.400422 5.917228 2.171786 15 S 3.433474 4.607676 4.181045 2.757871 5.238326 16 O 2.367360 4.016840 4.533316 3.800509 5.329631 17 O 4.288299 5.890198 5.108862 2.988195 6.319909 18 H 1.862857 2.748953 4.485183 4.873431 4.784037 19 H 3.070956 4.286819 3.253347 1.796228 4.464114 11 12 13 14 15 11 C 0.000000 12 H 3.405877 0.000000 13 H 2.168946 2.466018 0.000000 14 H 1.087377 4.299686 2.495860 0.000000 15 S 5.427067 4.501928 6.171363 6.449530 0.000000 16 O 5.124841 5.151152 6.369922 6.061468 1.501785 17 O 6.665178 5.195679 7.195086 7.721760 1.441393 18 H 4.072252 5.411021 5.849285 4.799508 3.307226 19 H 4.891959 3.429934 5.339350 5.958851 2.735975 16 17 18 19 16 O 0.000000 17 O 2.613190 0.000000 18 H 2.001225 4.555311 0.000000 19 H 3.197872 2.940164 4.122570 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 0.055403 1.785701 0.587349 2 6 0 -0.911019 0.749339 0.321689 3 6 0 -0.655359 -0.646697 0.368623 4 6 0 0.584748 -1.250498 0.763549 5 1 0 -2.390932 2.298207 -0.071695 6 1 0 0.463626 1.991560 1.574443 7 6 0 -2.203440 1.225359 -0.046862 8 6 0 -1.731153 -1.514679 -0.002982 9 1 0 0.767676 -2.274857 0.473645 10 6 0 -2.977380 -1.037657 -0.342251 11 6 0 -3.226467 0.352404 -0.356148 12 1 0 -1.550430 -2.589040 0.016412 13 1 0 -3.780201 -1.731073 -0.594536 14 1 0 -4.215443 0.726496 -0.609862 15 16 0 2.177332 -0.122399 -0.519151 16 8 0 1.807362 1.308160 -0.250860 17 8 0 3.327317 -0.799463 0.025582 18 1 0 0.216535 2.521002 -0.194420 19 1 0 0.962429 -1.033121 1.756844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1760909 0.6312373 0.5228080 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 333.0509439079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001083 -0.002152 0.000569 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279617473188E-01 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0008 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 0.028884028 -0.024949478 -0.026531386 2 6 0.013433747 0.007949353 0.001892633 3 6 0.012233440 -0.004567569 0.009599205 4 6 0.000231548 0.027005981 -0.025166610 5 1 0.000892349 0.000642489 -0.000109099 6 1 0.001900284 -0.007724140 -0.005236097 7 6 -0.009079966 -0.003855442 -0.006619076 8 6 -0.006818454 -0.003005657 -0.003853579 9 1 0.001614787 0.000584761 0.000794390 10 6 0.003757192 -0.007031988 0.000043265 11 6 0.003071674 0.008813133 -0.000812869 12 1 0.000327131 -0.000526195 0.000017681 13 1 -0.000439474 0.000468683 0.000195122 14 1 -0.000232269 -0.000521959 0.000550696 15 16 -0.008924580 -0.020287574 0.028583207 16 8 -0.032620150 0.006074478 0.029919660 17 8 -0.002300612 0.003121483 -0.001020379 18 1 -0.008658624 0.015170814 0.005354557 19 1 0.002727950 0.002638828 -0.007601321 ------------------------------------------------------------------- Cartesian Forces: Max 0.032620150 RMS 0.012008446 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 0.039868244 RMS 0.007875560 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.41D-02 DEPred=-1.25D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 2.4000D+00 1.9124D+00 Trust test= 1.12D+00 RLast= 6.37D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00641 0.00960 0.01524 0.01628 Eigenvalues --- 0.01719 0.02103 0.02124 0.02131 0.02160 Eigenvalues --- 0.02161 0.02173 0.02398 0.03577 0.06907 Eigenvalues --- 0.07509 0.14059 0.15848 0.15932 0.15980 Eigenvalues --- 0.15992 0.16000 0.16001 0.16425 0.19834 Eigenvalues --- 0.21996 0.22554 0.23405 0.24480 0.26730 Eigenvalues --- 0.28828 0.29864 0.32507 0.33749 0.34062 Eigenvalues --- 0.34147 0.34286 0.35001 0.35100 0.35232 Eigenvalues --- 0.35265 0.41553 0.41686 0.41867 0.45163 Eigenvalues --- 0.46192 0.46318 0.48989 0.783151000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48694274D-02 EMin= 2.42032136D-03 Quartic linear search produced a step of 1.03917. Iteration 1 RMS(Cart)= 0.10248211 RMS(Int)= 0.05748482 Iteration 2 RMS(Cart)= 0.13042999 RMS(Int)= 0.00940517 Iteration 3 RMS(Cart)= 0.01592679 RMS(Int)= 0.00405387 Iteration 4 RMS(Cart)= 0.00042410 RMS(Int)= 0.00405245 Iteration 5 RMS(Cart)= 0.00001514 RMS(Int)= 0.00405245 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00405245 Iteration 1 RMS(Cart)= 0.00234607 RMS(Int)= 0.00074116 Iteration 2 RMS(Cart)= 0.00074931 RMS(Int)= 0.00081974 Iteration 3 RMS(Cart)= 0.00025190 RMS(Int)= 0.00087669 Iteration 4 RMS(Cart)= 0.00008495 RMS(Int)= 0.00089859 Iteration 5 RMS(Cart)= 0.00002866 RMS(Int)= 0.00090626 Iteration 6 RMS(Cart)= 0.00000967 RMS(Int)= 0.00090888 Iteration 7 RMS(Cart)= 0.00000326 RMS(Int)= 0.00090977 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00091007 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00091017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72448 -0.01052 -0.00524 -0.07567 -0.08434 2.64014 R2 2.05570 -0.00449 -0.00729 -0.01865 -0.02593 2.02977 R3 3.77945 -0.03130 0.00000 0.00000 0.00000 3.77945 R4 2.05085 -0.00298 -0.00815 -0.01030 -0.02139 2.02946 R5 2.68346 -0.00754 0.00950 -0.02502 -0.01806 2.66540 R6 2.69429 0.00399 0.01396 0.01467 0.02802 2.72231 R7 2.71122 -0.01996 -0.02130 -0.09473 -0.11445 2.59677 R8 2.70489 0.00440 0.01397 0.01814 0.03216 2.73705 R9 2.04127 -0.00065 -0.00285 -0.00704 -0.00988 2.03139 R10 4.41333 -0.03987 0.00000 0.00000 0.00000 4.41333 R11 2.04975 -0.00324 0.00018 -0.01537 -0.01519 2.03455 R12 2.05865 0.00051 -0.00097 0.00226 0.00129 2.05994 R13 2.60775 -0.00321 -0.00647 -0.00967 -0.01606 2.59169 R14 2.60188 -0.00260 -0.00886 -0.00747 -0.01579 2.58609 R15 2.05910 0.00057 0.00145 0.00270 0.00415 2.06325 R16 2.66880 0.00706 0.01932 0.02628 0.04619 2.71499 R17 2.06058 0.00007 0.00214 0.00145 0.00360 2.06417 R18 2.05485 0.00003 0.00076 0.00054 0.00129 2.05614 R19 2.83796 0.00330 -0.02728 -0.03847 -0.06545 2.77251 R20 2.72384 -0.00365 -0.00284 -0.02046 -0.02329 2.70055 R21 3.78177 0.00055 0.17357 0.17972 0.36562 4.14739 A1 2.15889 -0.00208 -0.00672 0.00367 -0.00382 2.15507 A2 2.04185 -0.00026 -0.04989 0.00283 -0.04365 1.99820 A3 2.05976 0.00149 0.05904 -0.00623 0.05223 2.11199 A4 2.18942 -0.00535 -0.00307 -0.05681 -0.06934 2.12008 A5 1.99903 0.00657 0.00980 0.05201 0.06833 2.06736 A6 2.09437 -0.00122 -0.00691 0.00425 -0.00023 2.09414 A7 2.18763 -0.01426 -0.00036 -0.07438 -0.08146 2.10617 A8 2.04009 0.00483 0.00210 0.01656 0.01713 2.05722 A9 2.05544 0.00944 0.00154 0.05797 0.05948 2.11492 A10 2.06190 0.00229 0.00707 0.04025 0.03492 2.09682 A11 2.05861 0.00453 0.02686 0.04640 0.06089 2.11950 A12 1.95719 -0.00157 0.03281 0.01320 0.03251 1.98970 A13 2.08370 -0.00071 -0.01113 -0.00040 -0.01110 2.07260 A14 2.11618 -0.00059 0.00443 -0.01189 -0.00968 2.10650 A15 2.08322 0.00130 0.00683 0.01225 0.01944 2.10266 A16 2.13431 -0.00348 0.00067 -0.01949 -0.01906 2.11525 A17 2.05853 0.00147 -0.00671 0.00691 0.00025 2.05878 A18 2.08991 0.00201 0.00641 0.01237 0.01895 2.10886 A19 2.09795 -0.00042 -0.00035 0.00389 0.00353 2.10148 A20 2.09797 0.00086 0.00280 0.00335 0.00604 2.10401 A21 2.08724 -0.00044 -0.00222 -0.00724 -0.00958 2.07766 A22 2.08253 0.00086 0.00003 0.00606 0.00566 2.08819 A23 2.10473 0.00020 0.00374 0.00198 0.00594 2.11066 A24 2.09593 -0.00106 -0.00376 -0.00805 -0.01160 2.08433 A25 2.18522 -0.00384 0.05460 0.02304 0.07764 2.26286 A26 2.46256 0.02783 -0.02225 0.13890 0.10393 2.56649 A27 1.29504 -0.01568 -0.07420 -0.07621 -0.15540 1.13964 D1 -1.21952 0.00502 0.18278 0.22112 0.40308 -0.81643 D2 1.95140 0.00487 0.19138 0.24308 0.43462 2.38602 D3 2.15434 0.00914 0.16298 0.22062 0.37180 2.52614 D4 -0.95793 0.00899 0.17158 0.24259 0.40334 -0.55459 D5 -1.82495 -0.00878 -0.02765 0.00693 -0.01068 -1.83562 D6 1.53531 -0.00442 -0.03823 0.00519 -0.03383 1.50149 D7 0.06708 -0.00166 -0.09333 -0.00234 -0.09504 -0.02797 D8 -3.08101 -0.00015 -0.00878 0.02668 0.01615 -3.06486 D9 -3.10532 -0.00139 -0.10218 -0.02476 -0.12602 3.05184 D10 0.02978 0.00012 -0.01763 0.00426 -0.01483 0.01495 D11 -0.03629 0.00001 -0.00892 -0.01561 -0.02526 -0.06156 D12 3.12000 0.00043 0.02968 -0.01246 0.01715 3.13715 D13 3.13289 -0.00004 -0.00086 0.00623 0.00708 3.13997 D14 0.00600 0.00037 0.03774 0.00939 0.04949 0.05549 D15 -2.81423 0.00081 -0.10491 0.03338 -0.06903 -2.88327 D16 1.02315 -0.00631 -0.20772 -0.11839 -0.32823 0.69492 D17 0.33391 -0.00069 -0.19016 0.00427 -0.18377 0.15014 D18 -2.11190 -0.00781 -0.29297 -0.14750 -0.44296 -2.55486 D19 -0.04325 -0.00044 -0.01262 -0.01377 -0.02677 -0.07002 D20 3.13021 -0.00039 -0.02433 -0.00666 -0.03252 3.09769 D21 3.09236 0.00085 0.06523 0.01249 0.08446 -3.10636 D22 -0.01737 0.00091 0.05352 0.01959 0.07872 0.06135 D23 -0.03034 -0.00041 -0.02679 -0.01318 -0.04137 -0.07171 D24 3.11269 -0.00052 -0.03033 -0.01063 -0.04215 3.07054 D25 3.12595 0.00002 0.01157 -0.00992 0.00203 3.12798 D26 -0.01420 -0.00009 0.00803 -0.00737 0.00125 -0.01295 D27 0.02019 0.00031 0.02355 0.01008 0.03513 0.05532 D28 -3.11331 0.00030 0.00644 0.01080 0.01710 -3.09621 D29 3.12936 0.00024 0.03514 0.00274 0.04068 -3.11314 D30 -0.00414 0.00024 0.01803 0.00346 0.02266 0.01852 D31 0.01746 0.00002 -0.00351 0.00344 -0.00086 0.01660 D32 -3.12556 0.00013 0.00004 0.00090 -0.00008 -3.12564 D33 -3.13218 0.00003 0.01357 0.00277 0.01697 -3.11521 D34 0.00799 0.00014 0.01711 0.00023 0.01775 0.02574 D35 -2.68068 -0.00199 0.22435 -0.04879 0.17556 -2.50513 D36 1.11085 0.00132 -0.00339 -0.18194 -0.19146 0.91939 Item Value Threshold Converged? Maximum Force 0.025317 0.000450 NO RMS Force 0.005388 0.000300 NO Maximum Displacement 0.736912 0.001800 NO RMS Displacement 0.201734 0.001200 NO Predicted change in Energy=-2.422077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092533 0.314606 -0.148790 2 6 0 -0.969676 -0.589428 -0.069260 3 6 0 -0.748328 -1.974254 0.081357 4 6 0 0.528832 -2.479744 0.121732 5 1 0 -2.459297 0.986940 -0.334458 6 1 0 0.931314 0.303698 0.522056 7 6 0 -2.311273 -0.087065 -0.221032 8 6 0 -1.901198 -2.850702 0.057829 9 1 0 0.696088 -3.534323 -0.002511 10 6 0 -3.171687 -2.348684 -0.023579 11 6 0 -3.387635 -0.934507 -0.156283 12 1 0 -1.728225 -3.926169 0.132209 13 1 0 -4.035410 -3.016874 0.001989 14 1 0 -4.404847 -0.551330 -0.204600 15 16 0 1.507899 -1.802262 -1.887421 16 8 0 1.287222 -0.381864 -1.593659 17 8 0 2.701600 -2.580734 -1.781119 18 1 0 -0.078500 1.145583 -0.807258 19 1 0 1.318122 -1.970103 0.647507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397101 0.000000 3 C 2.449264 1.410469 0.000000 4 C 2.841114 2.419772 1.374150 0.000000 5 H 2.645438 2.185002 3.445139 4.599447 0.000000 6 H 1.074108 2.181993 2.864346 2.840740 3.563240 7 C 2.438204 1.440585 2.468951 3.729423 1.090074 8 C 3.746575 2.448927 1.448387 2.459011 3.897802 9 H 3.898709 3.384026 2.127719 1.074964 5.523447 10 C 4.214727 2.818852 2.454360 3.705689 3.424987 11 C 3.697554 2.444008 2.846662 4.219450 2.141382 12 H 4.623667 3.427803 2.184665 2.680776 4.989077 13 H 5.306732 3.911048 3.449387 4.597298 4.316000 14 H 4.580326 3.438047 3.934033 5.307208 2.483607 15 S 3.083380 3.303794 2.999371 2.335434 5.092149 16 O 2.000000 2.731385 3.079748 2.814040 4.182776 17 O 4.225485 4.513760 3.967196 2.889977 6.438632 18 H 1.073944 2.085449 3.312354 3.791421 2.432468 19 H 2.712204 2.766593 2.142605 1.076639 4.896657 6 7 8 9 10 6 H 0.000000 7 C 3.349514 0.000000 8 C 4.264842 2.807778 0.000000 9 H 3.880839 4.579909 2.686424 0.000000 10 C 4.916043 2.427803 1.368500 4.045475 0.000000 11 C 4.543855 1.371462 2.434572 4.843499 1.436712 12 H 5.011678 3.899160 1.091825 2.459469 2.143901 13 H 5.997085 3.406784 2.141400 4.759711 1.092313 14 H 5.452863 2.144497 3.409434 5.912582 2.187221 15 S 3.251631 4.506088 4.062655 2.685509 5.066657 16 O 2.252314 3.862665 4.357591 3.580389 5.120098 17 O 4.093712 5.812156 4.963906 2.845146 6.135007 18 H 1.869645 2.616936 4.476706 4.811354 4.732005 19 H 2.309877 4.180036 3.389277 1.804504 4.555444 11 12 13 14 15 11 C 0.000000 12 H 3.433207 0.000000 13 H 2.186530 2.483320 0.000000 14 H 1.088062 4.320565 2.501614 0.000000 15 S 5.264607 4.366049 5.981089 6.273538 0.000000 16 O 4.921966 4.963229 6.149779 5.861557 1.467149 17 O 6.513750 5.009429 6.982622 7.556817 1.429070 18 H 3.962438 5.415429 5.799834 4.686149 3.517558 19 H 4.884945 3.656769 5.492971 5.957464 2.547557 16 17 18 19 16 O 0.000000 17 O 2.621190 0.000000 18 H 2.194703 4.750032 0.000000 19 H 2.747049 2.860963 3.711387 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 0.030024 1.755564 0.705146 2 6 0 -0.918233 0.779489 0.388956 3 6 0 -0.637784 -0.594883 0.536854 4 6 0 0.596943 -1.015913 0.968675 5 1 0 -2.373806 2.268567 -0.272999 6 1 0 0.605219 1.750953 1.612250 7 6 0 -2.177497 1.201348 -0.169231 8 6 0 -1.640655 -1.541928 0.095062 9 1 0 0.886344 -2.044972 0.855391 10 6 0 -2.855560 -1.120880 -0.373464 11 6 0 -3.139247 0.281734 -0.501276 12 1 0 -1.408110 -2.606061 0.170080 13 1 0 -3.619830 -1.845094 -0.664247 14 1 0 -4.115763 0.598931 -0.861391 15 16 0 2.108862 -0.128293 -0.574206 16 8 0 1.682635 1.248702 -0.300820 17 8 0 3.267395 -0.831372 -0.120637 18 1 0 0.008939 2.619681 0.067798 19 1 0 1.127023 -0.495131 1.747747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1322806 0.6560524 0.5538329 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 336.2197633400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.020296 -0.002058 -0.007253 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.819167144897E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003340575 -0.009116413 -0.014764486 2 6 0.000198889 0.023306089 0.002573365 3 6 -0.006346166 -0.016020119 0.003517035 4 6 0.015146362 -0.007428353 -0.013188586 5 1 0.000702839 -0.000432134 -0.000623197 6 1 0.005816500 -0.001146306 -0.002897549 7 6 -0.015711716 -0.006795349 -0.002615470 8 6 -0.011972453 -0.002102135 -0.002387605 9 1 0.002219783 -0.005372244 0.005199603 10 6 0.007184113 -0.004566973 -0.000370057 11 6 0.006917308 0.007169692 -0.000858041 12 1 0.000076304 0.001836691 0.000664266 13 1 0.000464429 0.001948386 0.000022270 14 1 0.000459608 -0.001470766 -0.000070204 15 16 -0.004913562 -0.005796878 0.015127834 16 8 -0.012250819 0.007425707 0.007813557 17 8 0.000262538 0.001314500 -0.001192351 18 1 0.004322553 0.016344203 0.003697172 19 1 0.004082913 0.000902401 0.000352446 ------------------------------------------------------------------- Cartesian Forces: Max 0.023306089 RMS 0.007544811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034176599 RMS 0.006399382 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.98D-02 DEPred=-2.42D-02 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 3.2163D+00 3.4901D+00 Trust test= 8.16D-01 RLast= 1.16D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00711 0.00955 0.01175 0.01589 Eigenvalues --- 0.01717 0.02013 0.02123 0.02135 0.02154 Eigenvalues --- 0.02161 0.02172 0.02175 0.03604 0.06775 Eigenvalues --- 0.07988 0.14059 0.15040 0.15866 0.15983 Eigenvalues --- 0.15991 0.16000 0.16002 0.16166 0.20577 Eigenvalues --- 0.21981 0.22541 0.23533 0.24260 0.26893 Eigenvalues --- 0.29029 0.29928 0.32285 0.33949 0.34014 Eigenvalues --- 0.34200 0.34798 0.35010 0.35108 0.35231 Eigenvalues --- 0.35258 0.41571 0.41944 0.44055 0.45195 Eigenvalues --- 0.46299 0.46866 0.61312 0.783981000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.42708776D-02 EMin= 2.86487143D-03 Quartic linear search produced a step of 0.13676. Iteration 1 RMS(Cart)= 0.13346198 RMS(Int)= 0.02330322 Iteration 2 RMS(Cart)= 0.05542942 RMS(Int)= 0.00277041 Iteration 3 RMS(Cart)= 0.00214155 RMS(Int)= 0.00247552 Iteration 4 RMS(Cart)= 0.00005609 RMS(Int)= 0.00247551 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00247551 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00247551 Iteration 1 RMS(Cart)= 0.00153491 RMS(Int)= 0.00060670 Iteration 2 RMS(Cart)= 0.00050700 RMS(Int)= 0.00067233 Iteration 3 RMS(Cart)= 0.00017821 RMS(Int)= 0.00072226 Iteration 4 RMS(Cart)= 0.00006284 RMS(Int)= 0.00074243 Iteration 5 RMS(Cart)= 0.00002217 RMS(Int)= 0.00074983 Iteration 6 RMS(Cart)= 0.00000782 RMS(Int)= 0.00075248 Iteration 7 RMS(Cart)= 0.00000276 RMS(Int)= 0.00075341 Iteration 8 RMS(Cart)= 0.00000097 RMS(Int)= 0.00075375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64014 0.00866 -0.01153 0.03551 0.02208 2.66222 R2 2.02977 0.00274 -0.00355 0.00680 0.00326 2.03303 R3 3.77945 -0.01784 0.00000 0.00000 0.00000 3.77945 R4 2.02946 0.00995 -0.00293 0.01193 0.00590 2.03536 R5 2.66540 0.03418 -0.00247 0.05586 0.05119 2.71659 R6 2.72231 0.00677 0.00383 0.01633 0.01988 2.74219 R7 2.59677 0.02137 -0.01565 0.05347 0.03825 2.63502 R8 2.73705 0.00502 0.00440 0.01244 0.01664 2.75370 R9 2.03139 0.00501 -0.00135 0.01332 0.01197 2.04336 R10 4.41333 -0.01055 0.00000 0.00000 0.00000 4.41333 R11 2.03455 0.00359 -0.00208 0.01021 0.00813 2.04268 R12 2.05994 -0.00046 0.00018 -0.00156 -0.00138 2.05856 R13 2.59169 -0.00925 -0.00220 -0.01830 -0.02024 2.57145 R14 2.58609 -0.00776 -0.00216 -0.01724 -0.01916 2.56693 R15 2.06325 -0.00175 0.00057 -0.00379 -0.00322 2.06003 R16 2.71499 0.00040 0.00632 0.00211 0.00891 2.72391 R17 2.06417 -0.00156 0.00049 -0.00332 -0.00283 2.06134 R18 2.05614 -0.00094 0.00018 -0.00218 -0.00201 2.05413 R19 2.77251 0.00037 -0.00895 0.02240 0.01378 2.78628 R20 2.70055 -0.00059 -0.00318 0.00808 0.00490 2.70545 R21 4.14739 -0.00091 0.05000 0.06612 0.12645 4.27384 A1 2.15507 -0.00032 -0.00052 -0.00208 -0.00559 2.14949 A2 1.99820 0.00751 -0.00597 0.02023 0.01134 2.00953 A3 2.11199 -0.00674 0.00714 0.00677 0.01108 2.12307 A4 2.12008 0.00859 -0.00948 0.02159 0.00711 2.12719 A5 2.06736 -0.00138 0.00934 -0.00084 0.01238 2.07974 A6 2.09414 -0.00724 -0.00003 -0.02117 -0.02029 2.07385 A7 2.10617 0.01280 -0.01114 0.01596 0.00156 2.10773 A8 2.05722 -0.00550 0.00234 -0.00506 -0.00256 2.05467 A9 2.11492 -0.00720 0.00813 -0.01245 -0.00263 2.11229 A10 2.09682 0.00115 0.00478 0.00968 0.01158 2.10839 A11 2.11950 0.00104 0.00833 0.02441 0.02986 2.14936 A12 1.98970 -0.00303 0.00445 -0.01234 -0.01092 1.97879 A13 2.07260 -0.00202 -0.00152 -0.01082 -0.01194 2.06065 A14 2.10650 0.00280 -0.00132 0.01117 0.00887 2.11537 A15 2.10266 -0.00074 0.00266 -0.00049 0.00256 2.10522 A16 2.11525 0.00216 -0.00261 0.00556 0.00232 2.11757 A17 2.05878 -0.00149 0.00003 -0.00582 -0.00551 2.05327 A18 2.10886 -0.00067 0.00259 0.00052 0.00341 2.11227 A19 2.10148 0.00399 0.00048 0.00443 0.00482 2.10630 A20 2.10401 -0.00071 0.00083 0.00427 0.00512 2.10913 A21 2.07766 -0.00328 -0.00131 -0.00873 -0.01002 2.06763 A22 2.08819 0.00386 0.00077 0.00570 0.00641 2.09460 A23 2.11066 -0.00069 0.00081 0.00380 0.00463 2.11529 A24 2.08433 -0.00316 -0.00159 -0.00949 -0.01105 2.07328 A25 2.26286 -0.00218 0.01062 0.00256 0.01317 2.27603 A26 2.56649 -0.00285 0.01421 0.04082 0.04395 2.61044 A27 1.13964 -0.00881 -0.02125 -0.02899 -0.05470 1.08494 D1 -0.81643 0.00582 0.05513 0.26289 0.31612 -0.50031 D2 2.38602 0.00666 0.05944 0.27163 0.33062 2.71664 D3 2.52614 0.00403 0.05085 0.12387 0.16478 2.69092 D4 -0.55459 0.00487 0.05516 0.13261 0.17928 -0.37531 D5 -1.83562 0.00491 -0.00146 0.15922 0.16473 -1.67090 D6 1.50149 0.00241 -0.00463 0.02516 0.01802 1.51951 D7 -0.02797 0.00086 -0.01300 -0.03978 -0.05398 -0.08194 D8 -3.06486 0.00023 0.00221 -0.02232 -0.02034 -3.08520 D9 3.05184 0.00022 -0.01723 -0.04793 -0.06731 2.98453 D10 0.01495 -0.00041 -0.00203 -0.03046 -0.03366 -0.01872 D11 -0.06156 0.00010 -0.00346 0.00881 0.00461 -0.05695 D12 3.13715 -0.00071 0.00234 0.01187 0.01411 -3.13193 D13 3.13997 0.00036 0.00097 0.01589 0.01771 -3.12550 D14 0.05549 -0.00045 0.00677 0.01895 0.02721 0.08270 D15 -2.88327 -0.00485 -0.00944 -0.13391 -0.14219 -3.02545 D16 0.69492 -0.00187 -0.04489 -0.18929 -0.23382 0.46110 D17 0.15014 -0.00404 -0.02513 -0.15143 -0.17693 -0.02679 D18 -2.55486 -0.00106 -0.06058 -0.20682 -0.26856 -2.82342 D19 -0.07002 0.00103 -0.00366 0.02286 0.01962 -0.05040 D20 3.09769 0.00119 -0.00445 0.01152 0.00680 3.10449 D21 -3.10636 -0.00086 0.01155 0.03862 0.05309 -3.05327 D22 0.06135 -0.00071 0.01077 0.02728 0.04027 0.10162 D23 -0.07171 0.00035 -0.00566 0.00092 -0.00552 -0.07722 D24 3.07054 0.00039 -0.00576 -0.00479 -0.01130 3.05924 D25 3.12798 -0.00044 0.00028 0.00437 0.00469 3.13267 D26 -0.01295 -0.00040 0.00017 -0.00135 -0.00109 -0.01405 D27 0.05532 -0.00044 0.00480 -0.00235 0.00305 0.05837 D28 -3.09621 -0.00010 0.00234 -0.00590 -0.00385 -3.10006 D29 -3.11314 -0.00061 0.00556 0.00922 0.01617 -3.09697 D30 0.01852 -0.00027 0.00310 0.00568 0.00927 0.02779 D31 0.01660 0.00002 -0.00012 -0.00960 -0.01036 0.00624 D32 -3.12564 -0.00002 -0.00001 -0.00397 -0.00471 -3.13035 D33 -3.11521 -0.00033 0.00232 -0.00618 -0.00371 -3.11891 D34 0.02574 -0.00037 0.00243 -0.00054 0.00194 0.02768 D35 -2.50513 -0.00310 0.02401 -0.05589 -0.03188 -2.53701 D36 0.91939 -0.00903 -0.02618 -0.17943 -0.20959 0.70980 Item Value Threshold Converged? Maximum Force 0.033506 0.000450 NO RMS Force 0.005937 0.000300 NO Maximum Displacement 0.632340 0.001800 NO RMS Displacement 0.180177 0.001200 NO Predicted change in Energy=-1.117041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130035 0.366830 -0.002659 2 6 0 -0.931090 -0.559826 -0.004051 3 6 0 -0.709115 -1.968513 0.177350 4 6 0 0.584622 -2.481153 0.265481 5 1 0 -2.427519 0.973874 -0.438027 6 1 0 1.044418 0.213480 0.543053 7 6 0 -2.275935 -0.094337 -0.287634 8 6 0 -1.863273 -2.853627 0.088431 9 1 0 0.756576 -3.548297 0.294477 10 6 0 -3.116186 -2.363718 -0.099576 11 6 0 -3.332938 -0.951303 -0.288838 12 1 0 -1.688327 -3.924730 0.190874 13 1 0 -3.979161 -3.030374 -0.126488 14 1 0 -4.349412 -0.591424 -0.426087 15 16 0 1.209768 -1.833315 -1.889456 16 8 0 1.049520 -0.395077 -1.607041 17 8 0 2.391913 -2.608552 -2.115739 18 1 0 -0.054108 1.274109 -0.553125 19 1 0 1.427747 -1.901265 0.613765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408787 0.000000 3 C 2.488053 1.437560 0.000000 4 C 2.896473 2.462017 1.394390 0.000000 5 H 2.664419 2.186291 3.462549 4.637362 0.000000 6 H 1.075831 2.190881 2.823068 2.747637 3.687148 7 C 2.466289 1.451105 2.486699 3.766379 1.089344 8 C 3.788525 2.477708 1.457193 2.482393 3.904522 9 H 3.976062 3.445039 2.158168 1.081298 5.578983 10 C 4.243022 2.835100 2.454967 3.720624 3.424665 11 C 3.716390 2.450149 2.852454 4.242050 2.132685 12 H 4.664910 3.454559 2.187652 2.693655 4.993820 13 H 5.333088 3.925472 3.451531 4.613393 4.305654 14 H 4.600325 3.444421 3.938562 5.328606 2.478704 15 S 3.092970 3.124068 2.823487 2.335434 4.818383 16 O 1.999999 2.553339 2.958472 2.841511 3.915408 17 O 4.293495 4.438339 3.909512 2.992113 6.235015 18 H 1.077068 2.105683 3.387806 3.896163 2.395093 19 H 2.684826 2.783032 2.182009 1.080941 4.922983 6 7 8 9 10 6 H 0.000000 7 C 3.436501 0.000000 8 C 4.250705 2.815208 0.000000 9 H 3.780954 4.633014 2.718204 0.000000 10 C 4.936147 2.427236 1.358363 4.069004 0.000000 11 C 4.605432 1.360752 2.433328 4.879423 1.441429 12 H 4.971590 3.904633 1.090120 2.475881 2.135393 13 H 6.017244 3.398126 2.134107 4.782537 1.090816 14 H 5.538999 2.136720 3.400468 5.944193 2.183686 15 S 3.183365 4.211888 3.794292 2.813558 4.711568 16 O 2.234563 3.590255 4.171745 3.693831 4.847794 17 O 4.104727 5.608213 4.798441 3.060488 5.870606 18 H 1.879707 2.622908 4.552239 4.962987 4.776591 19 H 2.150369 4.218385 3.466091 1.806968 4.622775 11 12 13 14 15 11 C 0.000000 12 H 3.431638 0.000000 13 H 2.183232 2.479619 0.000000 14 H 1.087000 4.309634 2.485020 0.000000 15 S 4.896539 4.135304 5.609455 5.881175 0.000000 16 O 4.610096 4.815263 5.867237 5.530070 1.474438 17 O 6.233616 4.868383 6.687723 7.236656 1.431665 18 H 3.971528 5.500194 5.840945 4.684655 3.610990 19 H 4.937737 3.739407 5.572927 6.014362 2.513612 16 17 18 19 16 O 0.000000 17 O 2.638231 0.000000 18 H 2.261617 4.847663 0.000000 19 H 2.709915 2.979943 3.693308 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 0.030725 1.844400 0.825697 2 6 0 -0.864646 0.823306 0.451053 3 6 0 -0.576277 -0.564645 0.689833 4 6 0 0.653105 -0.957085 1.217975 5 1 0 -2.268250 2.226623 -0.465716 6 1 0 0.711866 1.755155 1.653644 7 6 0 -2.069623 1.172045 -0.278412 8 6 0 -1.532575 -1.549546 0.201085 9 1 0 0.912434 -2.003733 1.298480 10 6 0 -2.687150 -1.171814 -0.406717 11 6 0 -2.968318 0.220655 -0.651039 12 1 0 -1.295339 -2.602854 0.351496 13 1 0 -3.415315 -1.914675 -0.735069 14 1 0 -3.906440 0.489098 -1.130034 15 16 0 1.912450 -0.166045 -0.582737 16 8 0 1.518982 1.238126 -0.364899 17 8 0 3.172718 -0.817307 -0.389742 18 1 0 -0.044130 2.752189 0.250900 19 1 0 1.260942 -0.315530 1.840369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9385579 0.7122133 0.6055278 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8784664749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.016066 -0.005657 -0.004993 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.213670065813E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0001 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 -0.016070424 -0.029101792 -0.019936229 2 6 0.009232954 0.018185452 0.007005777 3 6 0.012858414 -0.009096977 0.003488332 4 6 -0.012888577 0.004409141 -0.013105153 5 1 0.000927594 0.000373351 -0.000984638 6 1 0.001581629 0.002968502 0.000189456 7 6 -0.002073552 -0.002592777 0.002530479 8 6 0.001770958 -0.000153201 0.000820585 9 1 0.000718974 0.000554149 0.001538916 10 6 0.000479108 -0.001040256 -0.001005174 11 6 0.001238775 0.001850748 0.000010089 12 1 0.000500297 0.000886415 0.001086745 13 1 -0.000361216 0.000984521 -0.000158550 14 1 -0.000377437 -0.000975172 -0.000843532 15 16 0.003939531 0.002218715 0.005295046 16 8 -0.002449218 -0.003802836 0.001639253 17 8 -0.004046945 0.003816661 0.002730367 18 1 0.005588323 0.011381352 0.006403223 19 1 -0.000569188 -0.000865997 0.003295007 ------------------------------------------------------------------- Cartesian Forces: Max 0.029101792 RMS 0.007205201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015204690 RMS 0.003522341 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.05D-03 DEPred=-1.12D-02 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 5.0454D+00 2.2559D+00 Trust test= 5.42D-01 RLast= 7.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00653 0.00785 0.00892 0.01323 0.01546 Eigenvalues --- 0.01835 0.01950 0.02121 0.02134 0.02143 Eigenvalues --- 0.02161 0.02165 0.02177 0.03452 0.06524 Eigenvalues --- 0.07990 0.13872 0.14664 0.15851 0.15974 Eigenvalues --- 0.15989 0.15999 0.16003 0.16200 0.20640 Eigenvalues --- 0.21974 0.22536 0.23600 0.24121 0.26743 Eigenvalues --- 0.29225 0.30544 0.31942 0.33758 0.33952 Eigenvalues --- 0.34129 0.34974 0.35055 0.35131 0.35231 Eigenvalues --- 0.35238 0.40080 0.41884 0.43857 0.45028 Eigenvalues --- 0.46131 0.46370 0.49771 0.783111000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.63004216D-03 EMin= 6.52951121D-03 Quartic linear search produced a step of -0.15960. Iteration 1 RMS(Cart)= 0.05721128 RMS(Int)= 0.00342694 Iteration 2 RMS(Cart)= 0.00676054 RMS(Int)= 0.00170028 Iteration 3 RMS(Cart)= 0.00010851 RMS(Int)= 0.00170013 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00170013 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00170013 Iteration 1 RMS(Cart)= 0.00093909 RMS(Int)= 0.00035890 Iteration 2 RMS(Cart)= 0.00030183 RMS(Int)= 0.00039730 Iteration 3 RMS(Cart)= 0.00010388 RMS(Int)= 0.00042584 Iteration 4 RMS(Cart)= 0.00003581 RMS(Int)= 0.00043708 Iteration 5 RMS(Cart)= 0.00001235 RMS(Int)= 0.00044111 Iteration 6 RMS(Cart)= 0.00000426 RMS(Int)= 0.00044251 Iteration 7 RMS(Cart)= 0.00000147 RMS(Int)= 0.00044300 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00044317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66222 -0.01520 -0.00352 -0.05017 -0.05231 2.60991 R2 2.03303 0.00102 -0.00052 0.00487 0.00435 2.03738 R3 3.77945 -0.00777 0.00000 0.00000 0.00000 3.77945 R4 2.03536 0.00568 -0.00094 0.01962 0.02094 2.05630 R5 2.71659 0.00548 -0.00817 0.06003 0.05332 2.76991 R6 2.74219 -0.00038 -0.00317 0.02027 0.01749 2.75968 R7 2.63502 -0.01423 -0.00610 -0.00335 -0.00991 2.62510 R8 2.75370 -0.00240 -0.00266 0.01481 0.01223 2.76593 R9 2.04336 -0.00039 -0.00191 0.00772 0.00581 2.04917 R10 4.41333 -0.00434 0.00000 0.00000 0.00000 4.41333 R11 2.04268 0.00015 -0.00130 0.00642 0.00513 2.04781 R12 2.05856 0.00037 0.00022 0.00031 0.00053 2.05909 R13 2.57145 -0.00119 0.00323 -0.02381 -0.02072 2.55073 R14 2.56693 0.00013 0.00306 -0.01884 -0.01614 2.55079 R15 2.06003 -0.00069 0.00051 -0.00497 -0.00445 2.05558 R16 2.72391 0.00014 -0.00142 0.00960 0.00768 2.73159 R17 2.06134 -0.00031 0.00045 -0.00368 -0.00323 2.05812 R18 2.05413 0.00014 0.00032 -0.00186 -0.00154 2.05259 R19 2.78628 -0.00772 -0.00220 -0.03706 -0.03948 2.74680 R20 2.70545 -0.00584 -0.00078 -0.01794 -0.01872 2.68673 R21 4.27384 0.00098 -0.02018 0.16462 0.13834 4.41218 A1 2.14949 -0.00068 0.00089 0.01602 0.01666 2.16615 A2 2.00953 0.00712 -0.00181 0.07022 0.06571 2.07524 A3 2.12307 -0.00669 -0.00177 -0.08960 -0.09151 2.03156 A4 2.12719 0.00039 -0.00113 -0.02648 -0.02508 2.10211 A5 2.07974 0.00103 -0.00198 0.03414 0.02740 2.10714 A6 2.07385 -0.00146 0.00324 -0.01362 -0.01155 2.06230 A7 2.10773 0.00263 -0.00025 0.00402 0.00533 2.11305 A8 2.05467 0.00020 0.00041 -0.00643 -0.00606 2.04861 A9 2.11229 -0.00288 0.00042 -0.00086 -0.00192 2.11037 A10 2.10839 0.00093 -0.00185 0.00713 0.00191 2.11030 A11 2.14936 -0.00108 -0.00477 -0.01057 -0.01870 2.13066 A12 1.97879 -0.00092 0.00174 -0.03940 -0.04144 1.93735 A13 2.06065 -0.00115 0.00191 -0.00922 -0.00814 2.05252 A14 2.11537 0.00062 -0.00141 0.00294 0.00228 2.11765 A15 2.10522 0.00060 -0.00041 0.00882 0.00761 2.11282 A16 2.11757 0.00001 -0.00037 -0.00076 -0.00077 2.11680 A17 2.05327 -0.00079 0.00088 -0.00680 -0.00609 2.04718 A18 2.11227 0.00079 -0.00054 0.00763 0.00690 2.11917 A19 2.10630 0.00037 -0.00077 0.01011 0.00921 2.11551 A20 2.10913 0.00085 -0.00082 0.00810 0.00736 2.11649 A21 2.06763 -0.00122 0.00160 -0.01826 -0.01658 2.05105 A22 2.09460 0.00033 -0.00102 0.00828 0.00730 2.10190 A23 2.11529 0.00084 -0.00074 0.00874 0.00792 2.12322 A24 2.07328 -0.00116 0.00176 -0.01696 -0.01527 2.05801 A25 2.27603 -0.00320 -0.00210 0.01556 0.01346 2.28949 A26 2.61044 0.00067 -0.00701 0.00259 0.00251 2.61295 A27 1.08494 -0.00427 0.00873 -0.07122 -0.05943 1.02551 D1 -0.50031 -0.00319 -0.05045 0.01146 -0.03897 -0.53928 D2 2.71664 -0.00247 -0.05277 0.10532 0.05197 2.76861 D3 2.69092 0.00258 -0.02630 0.09009 0.07039 2.76131 D4 -0.37531 0.00330 -0.02861 0.18395 0.16133 -0.21398 D5 -1.67090 -0.01006 -0.02629 -0.12867 -0.15614 -1.82704 D6 1.51951 -0.00456 -0.00288 -0.05456 -0.05807 1.46143 D7 -0.08194 -0.00029 0.00862 0.03570 0.04390 -0.03805 D8 -3.08520 0.00030 0.00325 0.06224 0.06406 -3.02113 D9 2.98453 -0.00091 0.01074 -0.05585 -0.04310 2.94144 D10 -0.01872 -0.00031 0.00537 -0.02932 -0.02293 -0.04165 D11 -0.05695 0.00020 -0.00074 -0.03546 -0.03671 -0.09366 D12 -3.13193 -0.00104 -0.00225 -0.07913 -0.08222 3.06904 D13 -3.12550 0.00082 -0.00283 0.05616 0.05285 -3.07265 D14 0.08270 -0.00042 -0.00434 0.01248 0.00734 0.09005 D15 -3.02545 -0.00102 0.02269 -0.04352 -0.02065 -3.04610 D16 0.46110 0.00300 0.03732 0.11743 0.15346 0.61456 D17 -0.02679 -0.00137 0.02824 -0.07135 -0.04183 -0.06862 D18 -2.82342 0.00265 0.04286 0.08959 0.13228 -2.69114 D19 -0.05040 0.00085 -0.00313 0.02893 0.02527 -0.02513 D20 3.10449 0.00060 -0.00108 0.02309 0.02203 3.12651 D21 -3.05327 0.00099 -0.00847 0.05514 0.04480 -3.00847 D22 0.10162 0.00074 -0.00643 0.04929 0.04155 0.14317 D23 -0.07722 0.00062 0.00088 0.00612 0.00710 -0.07012 D24 3.05924 0.00091 0.00180 0.02212 0.02433 3.08357 D25 3.13267 -0.00058 -0.00075 -0.03798 -0.03937 3.09331 D26 -0.01405 -0.00029 0.00017 -0.02198 -0.02215 -0.03619 D27 0.05837 -0.00058 -0.00049 -0.00942 -0.01018 0.04819 D28 -3.10006 -0.00052 0.00061 -0.01234 -0.01158 -3.11164 D29 -3.09697 -0.00033 -0.00258 -0.00349 -0.00690 -3.10387 D30 0.02779 -0.00027 -0.00148 -0.00641 -0.00830 0.01949 D31 0.00624 -0.00018 0.00165 -0.00840 -0.00644 -0.00020 D32 -3.13035 -0.00046 0.00075 -0.02409 -0.02310 3.12974 D33 -3.11891 -0.00025 0.00059 -0.00578 -0.00530 -3.12421 D34 0.02768 -0.00054 -0.00031 -0.02147 -0.02196 0.00573 D35 -2.53701 0.00351 0.00509 0.14901 0.15410 -2.38291 D36 0.70980 -0.00363 0.03345 -0.17206 -0.13658 0.57322 Item Value Threshold Converged? Maximum Force 0.015474 0.000450 NO RMS Force 0.003383 0.000300 NO Maximum Displacement 0.210520 0.001800 NO RMS Displacement 0.054000 0.001200 NO Predicted change in Energy=-5.019792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115165 0.342758 -0.058934 2 6 0 -0.948484 -0.534583 0.020886 3 6 0 -0.714541 -1.972904 0.178990 4 6 0 0.574149 -2.490799 0.206988 5 1 0 -2.462612 0.979551 -0.436516 6 1 0 1.062996 0.190066 0.431650 7 6 0 -2.309841 -0.084002 -0.255411 8 6 0 -1.878638 -2.856716 0.101020 9 1 0 0.743741 -3.561450 0.235484 10 6 0 -3.122153 -2.363700 -0.079590 11 6 0 -3.347212 -0.947564 -0.262238 12 1 0 -1.701635 -3.925019 0.204122 13 1 0 -3.991269 -3.019348 -0.109953 14 1 0 -4.368478 -0.610442 -0.414413 15 16 0 1.287313 -1.805593 -1.908702 16 8 0 1.098907 -0.389832 -1.638670 17 8 0 2.468997 -2.588628 -2.017642 18 1 0 -0.039055 1.315553 -0.521484 19 1 0 1.400185 -1.954565 0.659120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381104 0.000000 3 C 2.471297 1.465774 0.000000 4 C 2.882781 2.485926 1.389144 0.000000 5 H 2.681978 2.189612 3.485914 4.656109 0.000000 6 H 1.078134 2.177130 2.811035 2.734316 3.715766 7 C 2.470097 1.460362 2.510307 3.784691 1.089625 8 C 3.773257 2.502780 1.463668 2.482194 3.917514 9 H 3.965429 3.474421 2.157140 1.084374 5.599373 10 C 4.219664 2.842640 2.452790 3.709573 3.426328 11 C 3.700584 2.450431 2.859539 4.240144 2.127596 12 H 4.645846 3.477912 2.187633 2.690017 5.004429 13 H 5.307462 3.930612 3.451880 4.606827 4.293557 14 H 4.597609 3.448420 3.944577 5.324608 2.482115 15 S 3.067732 3.215208 2.897218 2.335434 4.897581 16 O 2.000001 2.639487 3.016389 2.845327 4.000600 17 O 4.239114 4.478156 3.916533 2.923867 6.289089 18 H 1.088148 2.131720 3.429416 3.923647 2.448213 19 H 2.728474 2.817790 2.168624 1.083654 4.972993 6 7 8 9 10 6 H 0.000000 7 C 3.452999 0.000000 8 C 4.247989 2.828590 0.000000 9 H 3.770183 4.653814 2.718749 0.000000 10 C 4.929357 2.426477 1.349820 4.059434 0.000000 11 C 4.607128 1.349787 2.435883 4.880166 1.445494 12 H 4.962750 3.915929 1.087765 2.472454 2.129807 13 H 6.011594 3.385943 2.129359 4.778443 1.089109 14 H 5.554958 2.130823 3.392746 5.938484 2.177005 15 S 3.083865 4.317032 3.894493 2.824188 4.806300 16 O 2.150302 3.691409 4.240024 3.701048 4.913678 17 O 3.961946 5.675906 4.843813 2.999912 5.921790 18 H 1.841114 2.680675 4.602108 4.997091 4.820546 19 H 2.182861 4.254371 3.446162 1.786747 4.600503 11 12 13 14 15 11 C 0.000000 12 H 3.433752 0.000000 13 H 2.174922 2.482197 0.000000 14 H 1.086183 4.298960 2.457196 0.000000 15 S 4.992582 4.229633 5.707199 5.970700 0.000000 16 O 4.687601 4.872008 5.929689 5.607118 1.453545 17 O 6.293078 4.910840 6.749803 7.296207 1.421756 18 H 4.016567 5.545653 5.880537 4.739707 3.664038 19 H 4.939710 3.702837 5.549145 6.019686 2.574615 16 17 18 19 16 O 0.000000 17 O 2.618296 0.000000 18 H 2.334823 4.875597 0.000000 19 H 2.796247 2.951178 3.762833 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 0.039777 1.793571 0.804658 2 6 0 -0.898699 0.832159 0.484663 3 6 0 -0.597220 -0.590369 0.669106 4 6 0 0.647485 -1.006201 1.124645 5 1 0 -2.302282 2.248114 -0.420559 6 1 0 0.773098 1.685710 1.587588 7 6 0 -2.120179 1.190678 -0.230953 8 6 0 -1.575134 -1.556341 0.166208 9 1 0 0.898096 -2.059932 1.176716 10 6 0 -2.723125 -1.152269 -0.417621 11 6 0 -3.005808 0.250402 -0.622702 12 1 0 -1.343288 -2.611772 0.290884 13 1 0 -3.463146 -1.871002 -0.766835 14 1 0 -3.940868 0.515055 -1.107898 15 16 0 1.971589 -0.137465 -0.591833 16 8 0 1.568658 1.239691 -0.359705 17 8 0 3.188188 -0.817035 -0.309943 18 1 0 -0.038962 2.778011 0.347774 19 1 0 1.214567 -0.435774 1.850824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9763040 0.6951622 0.5898754 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1025504786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010835 0.001529 0.001768 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122684544334E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004029753 -0.002177376 -0.007178905 2 6 0.000798015 -0.010562932 -0.001779393 3 6 0.006256540 0.004372277 -0.002788179 4 6 -0.013343917 0.003258969 0.001336215 5 1 0.000941082 0.000690914 0.000770862 6 1 0.002002423 0.000490335 0.001614848 7 6 0.010437924 0.001877601 0.001789052 8 6 0.010783978 0.001704549 0.000981877 9 1 -0.000069570 0.001144769 -0.001818941 10 6 -0.006206622 0.001676982 -0.001105048 11 6 -0.005331566 -0.004121607 -0.000378361 12 1 0.000702606 -0.000484004 0.000896562 13 1 -0.001102218 -0.000504715 0.000084737 14 1 -0.001214010 0.000011427 -0.000514480 15 16 -0.002572856 -0.006189956 0.006832299 16 8 -0.005401951 0.006901642 0.000391598 17 8 0.003734084 -0.001250034 -0.000302904 18 1 0.003036015 0.002097444 0.004281673 19 1 0.000579797 0.001063713 -0.003113510 ------------------------------------------------------------------- Cartesian Forces: Max 0.013343917 RMS 0.004217395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014843986 RMS 0.002951728 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.36D-03 DEPred=-5.02D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 5.0454D+00 1.4285D+00 Trust test= 6.70D-01 RLast= 4.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.00791 0.01152 0.01473 0.01650 Eigenvalues --- 0.01898 0.02096 0.02129 0.02148 0.02161 Eigenvalues --- 0.02171 0.02174 0.02410 0.04128 0.06461 Eigenvalues --- 0.07732 0.13565 0.14371 0.15866 0.15996 Eigenvalues --- 0.15998 0.16001 0.16026 0.16290 0.21566 Eigenvalues --- 0.21976 0.22401 0.23310 0.24021 0.25142 Eigenvalues --- 0.28860 0.31104 0.31773 0.33758 0.33976 Eigenvalues --- 0.34182 0.34710 0.35006 0.35098 0.35232 Eigenvalues --- 0.35322 0.40344 0.41932 0.43558 0.44558 Eigenvalues --- 0.46327 0.46896 0.49516 0.786821000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71249704D-03 EMin= 5.95455647D-03 Quartic linear search produced a step of -0.14718. Iteration 1 RMS(Cart)= 0.04040610 RMS(Int)= 0.00728006 Iteration 2 RMS(Cart)= 0.01839420 RMS(Int)= 0.00138220 Iteration 3 RMS(Cart)= 0.00057236 RMS(Int)= 0.00132916 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00132916 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00132916 Iteration 1 RMS(Cart)= 0.00065806 RMS(Int)= 0.00025518 Iteration 2 RMS(Cart)= 0.00020673 RMS(Int)= 0.00028238 Iteration 3 RMS(Cart)= 0.00007032 RMS(Int)= 0.00030235 Iteration 4 RMS(Cart)= 0.00002400 RMS(Int)= 0.00031013 Iteration 5 RMS(Cart)= 0.00000819 RMS(Int)= 0.00031289 Iteration 6 RMS(Cart)= 0.00000280 RMS(Int)= 0.00031384 Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00031417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60991 -0.00038 0.00770 -0.02903 -0.02232 2.58759 R2 2.03738 0.00243 -0.00064 0.00987 0.00923 2.04661 R3 3.77945 -0.00387 0.00000 0.00000 0.00000 3.77945 R4 2.05630 -0.00022 -0.00308 -0.00290 -0.00772 2.04858 R5 2.76991 -0.01046 -0.00785 -0.00886 -0.01766 2.75225 R6 2.75968 -0.00466 -0.00257 -0.00185 -0.00459 2.75509 R7 2.62510 -0.01484 0.00146 -0.04962 -0.04779 2.57731 R8 2.76593 -0.00478 -0.00180 -0.00506 -0.00695 2.75898 R9 2.04917 -0.00119 -0.00086 -0.00292 -0.00377 2.04539 R10 4.41333 -0.00532 0.00000 0.00000 0.00000 4.41333 R11 2.04781 -0.00033 -0.00075 0.00473 0.00397 2.05178 R12 2.05909 0.00041 -0.00008 0.00092 0.00084 2.05994 R13 2.55073 0.00760 0.00305 0.00603 0.00918 2.55991 R14 2.55079 0.00662 0.00238 0.00530 0.00784 2.55863 R15 2.05558 0.00067 0.00066 -0.00030 0.00035 2.05593 R16 2.73159 -0.00073 -0.00113 0.00386 0.00300 2.73459 R17 2.05812 0.00118 0.00047 0.00182 0.00230 2.06042 R18 2.05259 0.00122 0.00023 0.00231 0.00254 2.05512 R19 2.74680 0.00577 0.00581 -0.00435 0.00164 2.74844 R20 2.68673 0.00382 0.00276 -0.00314 -0.00038 2.68635 R21 4.41218 0.00040 -0.02036 0.09317 0.07711 4.48928 A1 2.16615 0.00055 -0.00245 0.02491 0.02133 2.18747 A2 2.07524 -0.00017 -0.00967 0.00576 -0.00248 2.07276 A3 2.03156 -0.00053 0.01347 -0.04135 -0.02872 2.00284 A4 2.10211 0.00301 0.00369 -0.00743 -0.00625 2.09586 A5 2.10714 -0.00355 -0.00403 0.00998 0.00825 2.11539 A6 2.06230 0.00068 0.00170 -0.00126 0.00086 2.06316 A7 2.11305 0.00017 -0.00078 -0.00094 -0.00295 2.11010 A8 2.04861 0.00301 0.00089 0.00335 0.00436 2.05297 A9 2.11037 -0.00316 0.00028 -0.00262 -0.00129 2.10908 A10 2.11030 0.00052 -0.00028 0.03121 0.02681 2.13711 A11 2.13066 0.00094 0.00275 0.01591 0.01454 2.14520 A12 1.93735 0.00036 0.00610 0.01893 0.02071 1.95806 A13 2.05252 -0.00180 0.00120 -0.01155 -0.01007 2.04245 A14 2.11765 0.00130 -0.00034 0.00455 0.00372 2.12137 A15 2.11282 0.00050 -0.00112 0.00733 0.00650 2.11932 A16 2.11680 0.00070 0.00011 0.00289 0.00267 2.11947 A17 2.04718 -0.00107 0.00090 -0.00898 -0.00792 2.03926 A18 2.11917 0.00037 -0.00102 0.00608 0.00524 2.12441 A19 2.11551 -0.00311 -0.00135 -0.00367 -0.00504 2.11047 A20 2.11649 0.00180 -0.00108 0.00806 0.00697 2.12346 A21 2.05105 0.00131 0.00244 -0.00425 -0.00183 2.04923 A22 2.10190 -0.00253 -0.00107 -0.00380 -0.00494 2.09696 A23 2.12322 0.00162 -0.00117 0.00871 0.00758 2.13079 A24 2.05801 0.00092 0.00225 -0.00488 -0.00260 2.05541 A25 2.28949 -0.00269 -0.00198 0.01474 0.01276 2.30225 A26 2.61295 0.00137 -0.00037 0.01171 0.00585 2.61880 A27 1.02551 -0.00207 0.00875 -0.04027 -0.03381 0.99170 D1 -0.53928 0.00008 0.00574 0.02460 0.02955 -0.50974 D2 2.76861 -0.00101 -0.00765 0.01560 0.00772 2.77634 D3 2.76131 0.00134 -0.01036 0.11082 0.09650 2.85781 D4 -0.21398 0.00025 -0.02374 0.10183 0.07468 -0.13930 D5 -1.82704 -0.00058 0.02298 -0.01842 0.00706 -1.81998 D6 1.46143 0.00049 0.00855 0.05560 0.06282 1.52426 D7 -0.03805 -0.00084 -0.00646 -0.01617 -0.02304 -0.06109 D8 -3.02113 -0.00072 -0.00943 -0.01446 -0.02375 -3.04488 D9 2.94144 -0.00018 0.00634 -0.00633 -0.00115 2.94029 D10 -0.04165 -0.00007 0.00338 -0.00461 -0.00185 -0.04350 D11 -0.09366 0.00070 0.00540 0.00664 0.01173 -0.08193 D12 3.06904 0.00080 0.01210 -0.01154 0.00050 3.06954 D13 -3.07265 -0.00060 -0.00778 -0.00155 -0.00901 -3.08167 D14 0.09005 -0.00049 -0.00108 -0.01972 -0.02024 0.06980 D15 -3.04610 0.00127 0.00304 0.06166 0.06558 -2.98053 D16 0.61456 -0.00303 -0.02259 -0.09615 -0.11894 0.49562 D17 -0.06862 0.00173 0.00616 0.06044 0.06681 -0.00182 D18 -2.69114 -0.00257 -0.01947 -0.09737 -0.11771 -2.80885 D19 -0.02513 0.00045 -0.00372 0.02339 0.01990 -0.00523 D20 3.12651 0.00046 -0.00324 0.02378 0.02053 -3.13614 D21 -3.00847 0.00025 -0.00659 0.02494 0.01936 -2.98912 D22 0.14317 0.00025 -0.00612 0.02532 0.01999 0.16316 D23 -0.07012 0.00076 -0.00105 0.02608 0.02481 -0.04531 D24 3.08357 0.00032 -0.00358 0.02302 0.01925 3.10281 D25 3.09331 0.00090 0.00579 0.00751 0.01329 3.10659 D26 -0.03619 0.00046 0.00326 0.00445 0.00772 -0.02847 D27 0.04819 -0.00048 0.00150 -0.01856 -0.01677 0.03142 D28 -3.11164 -0.00016 0.00171 -0.00946 -0.00776 -3.11941 D29 -3.10387 -0.00049 0.00101 -0.01904 -0.01751 -3.12138 D30 0.01949 -0.00017 0.00122 -0.00995 -0.00850 0.01098 D31 -0.00020 -0.00020 0.00095 -0.00684 -0.00606 -0.00626 D32 3.12974 0.00022 0.00340 -0.00380 -0.00066 3.12908 D33 -3.12421 -0.00052 0.00078 -0.01573 -0.01479 -3.13900 D34 0.00573 -0.00009 0.00323 -0.01269 -0.00939 -0.00366 D35 -2.38291 -0.00039 -0.02268 0.22061 0.19793 -2.18498 D36 0.57322 -0.00592 0.02010 -0.27983 -0.26040 0.31282 Item Value Threshold Converged? Maximum Force 0.014811 0.000450 NO RMS Force 0.002889 0.000300 NO Maximum Displacement 0.187671 0.001800 NO RMS Displacement 0.044308 0.001200 NO Predicted change in Energy=-2.397287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121027 0.313259 -0.049686 2 6 0 -0.944148 -0.544704 0.015667 3 6 0 -0.721197 -1.973420 0.189582 4 6 0 0.542040 -2.486730 0.218666 5 1 0 -2.435846 0.978228 -0.446403 6 1 0 1.078282 0.161248 0.433519 7 6 0 -2.300315 -0.087674 -0.262712 8 6 0 -1.885152 -2.852644 0.128378 9 1 0 0.736891 -3.551255 0.199738 10 6 0 -3.130522 -2.362344 -0.076314 11 6 0 -3.347860 -0.946385 -0.280943 12 1 0 -1.704688 -3.916772 0.265142 13 1 0 -4.004808 -3.013308 -0.102359 14 1 0 -4.367701 -0.609939 -0.452520 15 16 0 1.309223 -1.824831 -1.885514 16 8 0 1.025365 -0.413445 -1.678817 17 8 0 2.532073 -2.540436 -2.001114 18 1 0 -0.037148 1.312400 -0.439412 19 1 0 1.402019 -1.918466 0.559809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369295 0.000000 3 C 2.448569 1.456428 0.000000 4 C 2.844153 2.453860 1.363856 0.000000 5 H 2.671548 2.181283 3.472280 4.616932 0.000000 6 H 1.083020 2.182474 2.802577 2.710259 3.713599 7 C 2.463538 1.457930 2.500844 3.750491 1.090072 8 C 3.752253 2.494951 1.459991 2.456280 3.912700 9 H 3.921220 3.449510 2.148415 1.082376 5.567762 10 C 4.210953 2.844733 2.454956 3.686488 3.432049 11 C 3.697750 2.455027 2.859292 4.213502 2.136184 12 H 4.617955 3.465761 2.179353 2.663638 5.000191 13 H 5.300126 3.933901 3.456689 4.588483 4.302600 14 H 4.600353 3.456034 3.945676 5.298905 2.500875 15 S 3.058350 3.214171 2.907011 2.335434 4.894255 16 O 1.999999 2.601439 2.995817 2.851764 3.928814 17 O 4.214830 4.487144 3.962881 2.981700 6.283179 18 H 1.084062 2.116267 3.414700 3.898964 2.421874 19 H 2.644432 2.772690 2.155953 1.085756 4.912485 6 7 8 9 10 6 H 0.000000 7 C 3.458557 0.000000 8 C 4.237759 2.823185 0.000000 9 H 3.735489 4.629781 2.714454 0.000000 10 C 4.933810 2.428603 1.353971 4.055440 0.000000 11 C 4.618230 1.354647 2.437392 4.868428 1.447082 12 H 4.939992 3.910933 1.087952 2.469653 2.136782 13 H 6.016874 3.389741 2.138222 4.781669 1.090325 14 H 5.571223 2.140765 3.395617 5.927363 2.177858 15 S 3.061986 4.322033 3.913591 2.767017 4.824257 16 O 2.189757 3.629274 4.205563 3.668520 4.861853 17 O 3.916636 5.691226 4.913663 3.014662 5.983439 18 H 1.825198 2.667087 4.591852 4.966165 4.817110 19 H 2.108545 4.211368 3.444462 1.799457 4.598435 11 12 13 14 15 11 C 0.000000 12 H 3.438229 0.000000 13 H 2.176153 2.498371 0.000000 14 H 1.087524 4.306021 2.455704 0.000000 15 S 5.003473 4.252669 5.729839 5.979708 0.000000 16 O 4.622032 4.848243 5.877682 5.534218 1.454411 17 O 6.330371 4.998035 6.823466 7.330200 1.421553 18 H 4.010990 5.533654 5.879429 4.738064 3.707580 19 H 4.920686 3.705628 5.556161 6.002226 2.448874 16 17 18 19 16 O 0.000000 17 O 2.626430 0.000000 18 H 2.375626 4.887142 0.000000 19 H 2.723675 2.867437 3.675343 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 0.049424 1.756299 0.834286 2 6 0 -0.889443 0.820634 0.490733 3 6 0 -0.605729 -0.597027 0.666587 4 6 0 0.615104 -1.017810 1.105461 5 1 0 -2.272060 2.261064 -0.387634 6 1 0 0.796043 1.638921 1.609989 7 6 0 -2.107510 1.197168 -0.216443 8 6 0 -1.592186 -1.551639 0.169403 9 1 0 0.903724 -2.060994 1.107086 10 6 0 -2.734621 -1.139419 -0.429057 11 6 0 -3.001477 0.268240 -0.632357 12 1 0 -1.369834 -2.607021 0.312118 13 1 0 -3.483223 -1.848538 -0.783396 14 1 0 -3.929585 0.541391 -1.129060 15 16 0 1.984347 -0.147631 -0.574484 16 8 0 1.516251 1.220137 -0.415093 17 8 0 3.235370 -0.761822 -0.294259 18 1 0 -0.060240 2.767427 0.459076 19 1 0 1.251278 -0.415351 1.746705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0086607 0.6915820 0.5899479 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5969081234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003390 0.000477 0.000002 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.230849701717E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002895175 0.008841953 -0.002905423 2 6 -0.006190968 -0.009170413 0.001619108 3 6 -0.010556033 0.004103788 -0.002404596 4 6 0.013596644 -0.005071991 -0.004453842 5 1 -0.000294629 0.000227870 0.000629300 6 1 -0.000110197 -0.001162826 -0.000726720 7 6 0.002285682 0.000072221 -0.000107337 8 6 0.000655872 0.000073892 0.000482886 9 1 -0.000655030 -0.000519862 0.002770309 10 6 -0.001476567 0.000241415 -0.000100437 11 6 -0.000337187 -0.000781702 -0.000015410 12 1 -0.000451921 -0.000617870 0.000492904 13 1 0.000244188 -0.000287240 0.000071813 14 1 0.000188479 0.000362900 -0.000218717 15 16 -0.003648660 -0.001044036 -0.001527179 16 8 -0.001860671 0.002791141 0.000499807 17 8 0.002236546 -0.000383013 0.001295325 18 1 0.003631905 0.003477873 0.000655248 19 1 -0.000152627 -0.001154098 0.003942962 ------------------------------------------------------------------- Cartesian Forces: Max 0.013596644 RMS 0.003461799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014507699 RMS 0.002802043 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.08D-03 DEPred=-2.40D-03 R= 4.51D-01 Trust test= 4.51D-01 RLast= 4.28D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.00830 0.01124 0.01487 0.01762 Eigenvalues --- 0.01903 0.02099 0.02133 0.02147 0.02161 Eigenvalues --- 0.02171 0.02173 0.02487 0.04428 0.06115 Eigenvalues --- 0.07467 0.13341 0.14209 0.15807 0.15991 Eigenvalues --- 0.15999 0.16000 0.16059 0.16439 0.20335 Eigenvalues --- 0.21990 0.22444 0.23170 0.23962 0.24863 Eigenvalues --- 0.29218 0.29623 0.31762 0.33730 0.33855 Eigenvalues --- 0.34121 0.34978 0.35027 0.35174 0.35232 Eigenvalues --- 0.35527 0.39024 0.41900 0.44241 0.44542 Eigenvalues --- 0.46325 0.46552 0.62606 0.784181000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69802251D-03 EMin= 6.49319679D-03 Quartic linear search produced a step of -0.31340. Iteration 1 RMS(Cart)= 0.02616879 RMS(Int)= 0.00090982 Iteration 2 RMS(Cart)= 0.00084606 RMS(Int)= 0.00019542 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00019542 Iteration 1 RMS(Cart)= 0.00010830 RMS(Int)= 0.00004377 Iteration 2 RMS(Cart)= 0.00003417 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00001170 RMS(Int)= 0.00005190 Iteration 4 RMS(Cart)= 0.00000401 RMS(Int)= 0.00005325 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00005373 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00005390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58759 0.01022 0.00699 0.02396 0.03112 2.61872 R2 2.04661 -0.00026 -0.00289 0.00756 0.00466 2.05128 R3 3.77945 -0.00217 0.00000 0.00000 0.00000 3.77945 R4 2.04858 0.00362 0.00242 0.00235 0.00506 2.05364 R5 2.75225 0.00364 0.00554 -0.01492 -0.00921 2.74304 R6 2.75509 -0.00146 0.00144 -0.01101 -0.00954 2.74555 R7 2.57731 0.01451 0.01498 0.00222 0.01714 2.59445 R8 2.75898 0.00111 0.00218 -0.00923 -0.00702 2.75196 R9 2.04539 0.00034 0.00118 0.00094 0.00213 2.04752 R10 4.41333 0.00042 0.00000 0.00000 0.00000 4.41333 R11 2.05178 0.00051 -0.00125 0.00290 0.00165 2.05343 R12 2.05994 0.00015 -0.00026 0.00106 0.00080 2.06073 R13 2.55991 0.00038 -0.00288 0.01197 0.00906 2.56897 R14 2.55863 0.00078 -0.00246 0.01150 0.00902 2.56765 R15 2.05593 0.00059 -0.00011 0.00152 0.00141 2.05734 R16 2.73459 -0.00034 -0.00094 -0.00220 -0.00320 2.73139 R17 2.06042 -0.00003 -0.00072 0.00138 0.00066 2.06108 R18 2.05512 -0.00003 -0.00079 0.00202 0.00123 2.05635 R19 2.74844 0.00118 -0.00051 0.03873 0.03818 2.78662 R20 2.68635 0.00201 0.00012 0.00993 0.01005 2.69639 R21 4.48928 -0.00083 -0.02417 0.00194 -0.02297 4.46632 A1 2.18747 -0.00439 -0.00668 -0.01611 -0.02301 2.16447 A2 2.07276 0.00844 0.00078 0.04684 0.04701 2.11977 A3 2.00284 -0.00371 0.00900 -0.02363 -0.01487 1.98797 A4 2.09586 0.00298 0.00196 0.00918 0.01159 2.10745 A5 2.11539 -0.00319 -0.00259 -0.00469 -0.00763 2.10776 A6 2.06316 0.00020 -0.00027 -0.00248 -0.00281 2.06035 A7 2.11010 0.00444 0.00092 0.00110 0.00205 2.11215 A8 2.05297 -0.00159 -0.00137 0.00643 0.00488 2.05785 A9 2.10908 -0.00259 0.00041 -0.00257 -0.00255 2.10653 A10 2.13711 -0.00146 -0.00840 -0.00605 -0.01439 2.12272 A11 2.14520 0.00008 -0.00456 0.00367 -0.00082 2.14438 A12 1.95806 -0.00016 -0.00649 -0.00933 -0.01575 1.94231 A13 2.04245 -0.00017 0.00316 -0.00782 -0.00468 2.03776 A14 2.12137 0.00070 -0.00117 0.00573 0.00462 2.12599 A15 2.11932 -0.00053 -0.00204 0.00208 0.00002 2.11935 A16 2.11947 0.00083 -0.00084 0.00233 0.00156 2.12102 A17 2.03926 0.00011 0.00248 -0.00241 0.00004 2.03930 A18 2.12441 -0.00094 -0.00164 0.00004 -0.00164 2.12277 A19 2.11047 -0.00023 0.00158 -0.00740 -0.00586 2.10461 A20 2.12346 -0.00028 -0.00218 0.00413 0.00195 2.12541 A21 2.04923 0.00051 0.00057 0.00336 0.00394 2.05316 A22 2.09696 0.00014 0.00155 -0.00348 -0.00198 2.09498 A23 2.13079 -0.00050 -0.00237 0.00249 0.00012 2.13091 A24 2.05541 0.00036 0.00081 0.00106 0.00188 2.05729 A25 2.30225 -0.00260 -0.00400 -0.02838 -0.03238 2.26987 A26 2.61880 -0.00417 -0.00183 0.01158 0.01071 2.62950 A27 0.99170 -0.00051 0.01060 -0.00072 0.01027 1.00197 D1 -0.50974 0.00271 -0.00926 0.04813 0.03902 -0.47072 D2 2.77634 0.00279 -0.00242 0.03187 0.02947 2.80581 D3 2.85781 0.00122 -0.03024 0.01112 -0.01843 2.83938 D4 -0.13930 0.00130 -0.02341 -0.00515 -0.02798 -0.16728 D5 -1.81998 0.00445 -0.00221 0.01538 0.01288 -1.80711 D6 1.52426 0.00341 -0.01969 -0.01760 -0.03713 1.48713 D7 -0.06109 0.00223 0.00722 0.00738 0.01473 -0.04636 D8 -3.04488 0.00068 0.00744 -0.02759 -0.02022 -3.06510 D9 2.94029 0.00186 0.00036 0.02295 0.02359 2.96388 D10 -0.04350 0.00032 0.00058 -0.01202 -0.01136 -0.05486 D11 -0.08193 -0.00035 -0.00368 0.00008 -0.00356 -0.08549 D12 3.06954 -0.00049 -0.00016 0.00033 0.00015 3.06969 D13 -3.08167 -0.00050 0.00282 -0.01684 -0.01403 -3.09570 D14 0.06980 -0.00064 0.00634 -0.01658 -0.01033 0.05947 D15 -2.98053 -0.00325 -0.02055 -0.00467 -0.02527 -3.00579 D16 0.49562 0.00264 0.03728 0.04150 0.07875 0.57437 D17 -0.00182 -0.00154 -0.02094 0.03225 0.01134 0.00953 D18 -2.80885 0.00435 0.03689 0.07842 0.11536 -2.69349 D19 -0.00523 0.00025 -0.00624 0.03039 0.02415 0.01893 D20 -3.13614 0.00074 -0.00644 0.03467 0.02828 -3.10786 D21 -2.98912 -0.00196 -0.00607 -0.00490 -0.01111 -3.00023 D22 0.16316 -0.00147 -0.00627 -0.00063 -0.00699 0.15617 D23 -0.04531 0.00042 -0.00778 0.02779 0.02005 -0.02527 D24 3.10281 0.00028 -0.00603 0.01561 0.00964 3.11245 D25 3.10659 0.00027 -0.00416 0.02811 0.02394 3.13054 D26 -0.02847 0.00013 -0.00242 0.01593 0.01353 -0.01493 D27 0.03142 -0.00050 0.00526 -0.02055 -0.01528 0.01614 D28 -3.11941 0.00000 0.00243 -0.00841 -0.00594 -3.12535 D29 -3.12138 -0.00102 0.00549 -0.02504 -0.01959 -3.14097 D30 0.01098 -0.00051 0.00266 -0.01291 -0.01025 0.00073 D31 -0.00626 0.00014 0.00190 -0.00925 -0.00729 -0.01354 D32 3.12908 0.00028 0.00021 0.00241 0.00268 3.13177 D33 -3.13900 -0.00034 0.00463 -0.02089 -0.01624 3.12795 D34 -0.00366 -0.00020 0.00294 -0.00923 -0.00627 -0.00993 D35 -2.18498 0.00272 -0.06203 0.10292 0.04089 -2.14409 D36 0.31282 0.00235 0.08161 -0.14828 -0.06657 0.24625 Item Value Threshold Converged? Maximum Force 0.014550 0.000450 NO RMS Force 0.002820 0.000300 NO Maximum Displacement 0.136858 0.001800 NO RMS Displacement 0.026258 0.001200 NO Predicted change in Energy=-1.198398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120703 0.332063 -0.059244 2 6 0 -0.947601 -0.548371 0.003294 3 6 0 -0.726096 -1.973655 0.166098 4 6 0 0.544567 -2.491904 0.207971 5 1 0 -2.437758 0.976766 -0.420874 6 1 0 1.086174 0.149090 0.401921 7 6 0 -2.302250 -0.092987 -0.258263 8 6 0 -1.886507 -2.852645 0.126597 9 1 0 0.722622 -3.560667 0.204115 10 6 0 -3.138937 -2.367102 -0.077970 11 6 0 -3.354903 -0.952841 -0.283819 12 1 0 -1.704378 -3.914570 0.282845 13 1 0 -4.012586 -3.019844 -0.093465 14 1 0 -4.374819 -0.613243 -0.452844 15 16 0 1.309347 -1.829556 -1.896942 16 8 0 1.017383 -0.398922 -1.690694 17 8 0 2.561645 -2.504770 -2.005519 18 1 0 0.003479 1.339036 -0.450730 19 1 0 1.387451 -1.953096 0.632231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385766 0.000000 3 C 2.466614 1.451553 0.000000 4 C 2.868074 2.458816 1.372924 0.000000 5 H 2.663107 2.174058 3.461113 4.617507 0.000000 6 H 1.085488 2.186685 2.801068 2.702924 3.712160 7 C 2.467991 1.452881 2.490232 3.751872 1.090493 8 C 3.769057 2.491271 1.456275 2.459040 3.907428 9 H 3.947785 3.450203 2.149148 1.083501 5.564792 10 C 4.232150 2.848919 2.456862 3.696693 3.433756 11 C 3.712311 2.457872 2.855716 4.220952 2.140870 12 H 4.634850 3.461525 2.176652 2.662206 4.995821 13 H 5.321703 3.938487 3.458742 4.597524 4.308151 14 H 4.610666 3.458048 3.942967 5.307203 2.506263 15 S 3.076135 3.216542 2.901712 2.335434 4.908667 16 O 2.000001 2.598671 2.994525 2.865144 3.929753 17 O 4.218271 4.491952 3.975834 2.994713 6.294936 18 H 1.086738 2.161711 3.447707 3.924635 2.468151 19 H 2.702728 2.796656 2.164437 1.086630 4.932073 6 7 8 9 10 6 H 0.000000 7 C 3.460616 0.000000 8 C 4.233562 2.817210 0.000000 9 H 3.732773 4.624765 2.704599 0.000000 10 C 4.940959 2.429845 1.358743 4.051643 0.000000 11 C 4.626841 1.359442 2.435957 4.864673 1.445388 12 H 4.930992 3.905732 1.088700 2.453931 2.140748 13 H 6.023695 3.393950 2.143967 4.775274 1.090676 14 H 5.579804 2.145709 3.397407 5.924762 2.178062 15 S 3.041318 4.329500 3.918533 2.784858 4.835788 16 O 2.164275 3.628418 4.213772 3.697812 4.873357 17 O 3.875017 5.703252 4.944997 3.062582 6.019223 18 H 1.820773 2.721052 4.634171 4.995306 4.873314 19 H 2.136117 4.226924 3.432733 1.791526 4.600433 11 12 13 14 15 11 C 0.000000 12 H 3.437612 0.000000 13 H 2.177448 2.503990 0.000000 14 H 1.088175 4.309437 2.460100 0.000000 15 S 5.012586 4.263953 5.743891 5.989538 0.000000 16 O 4.626339 4.864423 5.892449 5.536609 1.474617 17 O 6.354391 5.042133 6.865987 7.355488 1.426869 18 H 4.069311 5.572726 5.937697 4.793838 3.719784 19 H 4.932503 3.678160 5.552026 6.014678 2.533393 16 17 18 19 16 O 0.000000 17 O 2.630296 0.000000 18 H 2.363474 4.872004 0.000000 19 H 2.819288 2.939524 3.731798 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 0.057418 1.769713 0.837057 2 6 0 -0.886231 0.817591 0.485862 3 6 0 -0.607824 -0.597878 0.646928 4 6 0 0.613770 -1.031653 1.099110 5 1 0 -2.272781 2.267176 -0.352415 6 1 0 0.821188 1.617614 1.593236 7 6 0 -2.106331 1.199699 -0.204217 8 6 0 -1.603216 -1.547063 0.168408 9 1 0 0.876483 -2.082800 1.105924 10 6 0 -2.749611 -1.132390 -0.431598 11 6 0 -3.007243 0.275714 -0.631641 12 1 0 -1.391641 -2.603155 0.327067 13 1 0 -3.504656 -1.839095 -0.778079 14 1 0 -3.935039 0.558065 -1.125197 15 16 0 1.985797 -0.163444 -0.579581 16 8 0 1.515659 1.224921 -0.418626 17 8 0 3.255168 -0.743319 -0.282262 18 1 0 -0.008657 2.793139 0.477568 19 1 0 1.211340 -0.471058 1.812838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048016 0.6879780 0.5866658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0091781345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001144 -0.000007 0.001168 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313966661020E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272301 -0.005147628 -0.007861901 2 6 0.002970618 0.002276172 0.000634191 3 6 -0.003734385 0.004013312 0.000501185 4 6 0.009845502 -0.003272988 -0.004373748 5 1 -0.000927870 -0.000010533 0.000089474 6 1 -0.001346852 -0.000143421 0.001232063 7 6 -0.001459950 -0.000425264 -0.000502485 8 6 -0.002892047 0.000306461 -0.001600651 9 1 -0.000383307 0.000090057 0.001018370 10 6 0.002111970 0.000380625 0.000406233 11 6 0.002172017 0.000700117 0.000466941 12 1 -0.000690705 -0.000261643 -0.000021948 13 1 0.000763165 -0.000104981 0.000150731 14 1 0.000835151 0.000387867 -0.000148591 15 16 -0.004458650 0.007278658 0.005478398 16 8 -0.001405165 -0.006925146 0.001275204 17 8 -0.000528821 0.001128106 0.002037455 18 1 -0.000349919 -0.000284653 0.002190641 19 1 -0.000793051 0.000014882 -0.000971561 ------------------------------------------------------------------- Cartesian Forces: Max 0.009845502 RMS 0.002834017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010701035 RMS 0.002212176 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -8.31D-04 DEPred=-1.20D-03 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D+00 6.4222D-01 Trust test= 6.94D-01 RLast= 2.14D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00868 0.01061 0.01581 0.01694 Eigenvalues --- 0.01960 0.02130 0.02134 0.02153 0.02162 Eigenvalues --- 0.02169 0.02265 0.02551 0.04397 0.06057 Eigenvalues --- 0.07858 0.12727 0.14273 0.15891 0.15977 Eigenvalues --- 0.16000 0.16008 0.16053 0.16185 0.19175 Eigenvalues --- 0.21996 0.22479 0.23092 0.23803 0.24833 Eigenvalues --- 0.29630 0.30761 0.33446 0.33705 0.34119 Eigenvalues --- 0.34720 0.35007 0.35115 0.35231 0.35279 Eigenvalues --- 0.38169 0.40484 0.41896 0.44462 0.44846 Eigenvalues --- 0.46341 0.50726 0.67177 0.790561000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.53567188D-04 EMin= 5.96347058D-03 Quartic linear search produced a step of -0.21634. Iteration 1 RMS(Cart)= 0.02047002 RMS(Int)= 0.00052759 Iteration 2 RMS(Cart)= 0.00067520 RMS(Int)= 0.00011037 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00011036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011036 Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00001262 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61872 -0.00598 -0.00673 -0.00488 -0.01165 2.60706 R2 2.05128 -0.00065 -0.00101 0.00377 0.00276 2.05403 R3 3.77945 -0.00450 0.00000 0.00000 0.00000 3.77945 R4 2.05364 0.00078 -0.00109 -0.00042 -0.00159 2.05204 R5 2.74304 0.00182 0.00199 -0.00581 -0.00386 2.73918 R6 2.74555 -0.00019 0.00206 -0.00445 -0.00240 2.74315 R7 2.59445 0.00807 -0.00371 0.01617 0.01248 2.60693 R8 2.75196 0.00107 0.00152 -0.00064 0.00088 2.75284 R9 2.04752 -0.00016 -0.00046 -0.00080 -0.00126 2.04626 R10 4.41333 -0.00601 0.00000 0.00000 0.00000 4.41333 R11 2.05343 -0.00099 -0.00036 0.00070 0.00034 2.05377 R12 2.06073 0.00009 -0.00017 0.00093 0.00076 2.06149 R13 2.56897 -0.00372 -0.00196 -0.00078 -0.00273 2.56624 R14 2.56765 -0.00284 -0.00195 0.00036 -0.00158 2.56607 R15 2.05734 0.00014 -0.00031 0.00121 0.00090 2.05825 R16 2.73139 -0.00089 0.00069 -0.00182 -0.00112 2.73027 R17 2.06108 -0.00055 -0.00014 -0.00024 -0.00039 2.06069 R18 2.05635 -0.00064 -0.00027 -0.00019 -0.00045 2.05590 R19 2.78662 -0.01070 -0.00826 -0.01053 -0.01879 2.76784 R20 2.69639 -0.00115 -0.00217 0.00215 -0.00002 2.69637 R21 4.46632 -0.00201 0.00497 0.03630 0.04145 4.50776 A1 2.16447 -0.00131 0.00498 -0.01141 -0.00694 2.15753 A2 2.11977 0.00076 -0.01017 0.02461 0.01406 2.13382 A3 1.98797 0.00027 0.00322 -0.02043 -0.01771 1.97026 A4 2.10745 0.00154 -0.00251 0.00564 0.00301 2.11046 A5 2.10776 -0.00246 0.00165 -0.00864 -0.00690 2.10086 A6 2.06035 0.00095 0.00061 0.00232 0.00294 2.06330 A7 2.11215 0.00373 -0.00044 0.00915 0.00867 2.12083 A8 2.05785 -0.00223 -0.00106 -0.00299 -0.00401 2.05384 A9 2.10653 -0.00147 0.00055 -0.00419 -0.00358 2.10295 A10 2.12272 -0.00032 0.00311 0.00225 0.00557 2.12829 A11 2.14438 -0.00023 0.00018 0.00216 0.00254 2.14692 A12 1.94231 0.00037 0.00341 -0.00335 0.00028 1.94259 A13 2.03776 0.00115 0.00101 0.00003 0.00106 2.03882 A14 2.12599 -0.00045 -0.00100 0.00171 0.00069 2.12669 A15 2.11935 -0.00071 -0.00001 -0.00174 -0.00174 2.11761 A16 2.12102 0.00024 -0.00034 0.00265 0.00229 2.12331 A17 2.03930 0.00063 -0.00001 0.00076 0.00074 2.04004 A18 2.12277 -0.00087 0.00036 -0.00356 -0.00321 2.11956 A19 2.10461 0.00099 0.00127 -0.00179 -0.00051 2.10410 A20 2.12541 -0.00107 -0.00042 -0.00052 -0.00094 2.12447 A21 2.05316 0.00008 -0.00085 0.00230 0.00144 2.05461 A22 2.09498 0.00051 0.00043 -0.00168 -0.00125 2.09373 A23 2.13091 -0.00092 -0.00003 -0.00088 -0.00090 2.13001 A24 2.05729 0.00041 -0.00041 0.00256 0.00215 2.05944 A25 2.26987 -0.00261 0.00700 -0.01264 -0.00564 2.26424 A26 2.62950 -0.00415 -0.00232 -0.00796 -0.01053 2.61898 A27 1.00197 -0.00129 -0.00222 -0.01580 -0.01816 0.98380 D1 -0.47072 0.00015 -0.00844 -0.02983 -0.03829 -0.50901 D2 2.80581 -0.00016 -0.00638 -0.02407 -0.03045 2.77536 D3 2.83938 0.00218 0.00399 0.02702 0.03082 2.87020 D4 -0.16728 0.00188 0.00605 0.03278 0.03866 -0.12862 D5 -1.80711 0.00068 -0.00279 0.00071 -0.00193 -1.80904 D6 1.48713 0.00267 0.00803 0.05192 0.05983 1.54696 D7 -0.04636 0.00040 -0.00319 0.02123 0.01805 -0.02832 D8 -3.06510 0.00027 0.00437 0.00348 0.00788 -3.05722 D9 2.96388 0.00044 -0.00510 0.01478 0.00963 2.97350 D10 -0.05486 0.00031 0.00246 -0.00297 -0.00054 -0.05540 D11 -0.08549 0.00009 0.00077 -0.01441 -0.01364 -0.09912 D12 3.06969 0.00009 -0.00003 -0.01447 -0.01447 3.05521 D13 -3.09570 -0.00026 0.00304 -0.00908 -0.00604 -3.10174 D14 0.05947 -0.00026 0.00224 -0.00914 -0.00688 0.05259 D15 -3.00579 -0.00101 0.00547 -0.03869 -0.03326 -3.03906 D16 0.57437 -0.00061 -0.01704 -0.04091 -0.05791 0.51646 D17 0.00953 -0.00091 -0.00245 -0.02033 -0.02281 -0.01329 D18 -2.69349 -0.00051 -0.02496 -0.02254 -0.04746 -2.74096 D19 0.01893 -0.00016 -0.00522 0.01122 0.00599 0.02492 D20 -3.10786 0.00006 -0.00612 0.02244 0.01630 -3.09156 D21 -3.00023 -0.00068 0.00240 -0.00745 -0.00497 -3.00520 D22 0.15617 -0.00045 0.00151 0.00377 0.00535 0.16151 D23 -0.02527 0.00010 -0.00434 0.01343 0.00908 -0.01619 D24 3.11245 0.00015 -0.00208 0.01126 0.00916 3.12161 D25 3.13054 0.00009 -0.00518 0.01335 0.00818 3.13872 D26 -0.01493 0.00013 -0.00293 0.01118 0.00826 -0.00667 D27 0.01614 -0.00005 0.00331 -0.00757 -0.00427 0.01187 D28 -3.12535 0.00008 0.00129 0.00035 0.00162 -3.12373 D29 -3.14097 -0.00028 0.00424 -0.01929 -0.01501 3.12720 D30 0.00073 -0.00014 0.00222 -0.01136 -0.00913 -0.00839 D31 -0.01354 0.00006 0.00158 -0.00492 -0.00337 -0.01691 D32 3.13177 0.00002 -0.00058 -0.00284 -0.00344 3.12833 D33 3.12795 -0.00006 0.00351 -0.01253 -0.00903 3.11892 D34 -0.00993 -0.00010 0.00136 -0.01045 -0.00910 -0.01903 D35 -2.14409 0.00382 -0.00885 0.07201 0.06317 -2.08092 D36 0.24625 0.00200 0.01440 -0.09496 -0.08058 0.16567 Item Value Threshold Converged? Maximum Force 0.010680 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.077882 0.001800 NO RMS Displacement 0.020458 0.001200 NO Predicted change in Energy=-5.019107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118720 0.328375 -0.065651 2 6 0 -0.941579 -0.551489 0.004341 3 6 0 -0.719016 -1.974808 0.164667 4 6 0 0.553809 -2.503942 0.219696 5 1 0 -2.429293 0.977859 -0.412543 6 1 0 1.075897 0.157118 0.420085 7 6 0 -2.293886 -0.093467 -0.257689 8 6 0 -1.882352 -2.850564 0.122314 9 1 0 0.729556 -3.572112 0.245328 10 6 0 -3.132714 -2.364857 -0.088843 11 6 0 -3.346387 -0.950814 -0.294407 12 1 0 -1.706296 -3.911931 0.292054 13 1 0 -4.006262 -3.017392 -0.104429 14 1 0 -4.363641 -0.608590 -0.472394 15 16 0 1.280218 -1.832758 -1.895982 16 8 0 0.976251 -0.411572 -1.714018 17 8 0 2.542583 -2.488354 -2.007992 18 1 0 0.004523 1.346037 -0.426883 19 1 0 1.407404 -1.953958 0.607055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379599 0.000000 3 C 2.461606 1.449510 0.000000 4 C 2.879713 2.468732 1.379526 0.000000 5 H 2.652269 2.173934 3.460703 4.628344 0.000000 6 H 1.086948 2.178343 2.798582 2.719187 3.695030 7 C 2.456725 1.451612 2.489588 3.761337 1.090896 8 C 3.761020 2.486909 1.456740 2.462622 3.904105 9 H 3.960257 3.460482 2.157834 1.082835 5.577935 10 C 4.222069 2.845710 2.458119 3.702026 3.431230 11 C 3.700760 2.455975 2.856991 4.229425 2.138877 12 H 4.630208 3.458344 2.177933 2.663783 4.992917 13 H 5.311416 3.935072 3.459102 4.600319 4.306251 14 H 4.597272 3.455582 3.944071 5.315324 2.502420 15 S 3.060994 3.192062 2.874611 2.335434 4.884734 16 O 1.999999 2.578838 2.974406 2.880229 3.901549 17 O 4.193061 4.465458 3.952493 2.986312 6.267347 18 H 1.085894 2.163716 3.449849 3.942350 2.461549 19 H 2.705972 2.801411 2.172050 1.086809 4.935116 6 7 8 9 10 6 H 0.000000 7 C 3.446391 0.000000 8 C 4.229191 2.813422 0.000000 9 H 3.749354 4.636292 2.712532 0.000000 10 C 4.932726 2.427212 1.357904 4.060329 0.000000 11 C 4.614609 1.357995 2.434359 4.876047 1.444795 12 H 4.930938 3.902326 1.089177 2.459885 2.138502 13 H 6.015062 3.391911 2.142484 4.781006 1.090472 14 H 5.565196 2.143674 3.396604 5.936181 2.178707 15 S 3.060313 4.299227 3.887325 2.813146 4.798213 16 O 2.210821 3.593867 4.182393 3.726782 4.831161 17 O 3.878820 5.673665 4.924373 3.088535 5.992277 18 H 1.810725 2.717257 4.633937 5.016546 4.871065 19 H 2.145110 4.231874 3.444034 1.791298 4.611484 11 12 13 14 15 11 C 0.000000 12 H 3.435411 0.000000 13 H 2.177676 2.499449 0.000000 14 H 1.087935 4.307891 2.462812 0.000000 15 S 4.974770 4.246142 5.706128 5.947969 0.000000 16 O 4.581624 4.844883 5.848634 5.485882 1.464676 17 O 6.323003 5.036839 6.840381 7.320349 1.426856 18 H 4.064686 5.575841 5.935477 4.785760 3.726980 19 H 4.941403 3.691614 5.562813 6.023304 2.509195 16 17 18 19 16 O 0.000000 17 O 2.617792 0.000000 18 H 2.385406 4.862531 0.000000 19 H 2.819968 2.900462 3.731899 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 0.060362 1.763161 0.845243 2 6 0 -0.876733 0.812084 0.497970 3 6 0 -0.594683 -0.601611 0.649606 4 6 0 0.625779 -1.047801 1.112727 5 1 0 -2.265434 2.267960 -0.325391 6 1 0 0.806678 1.617161 1.621873 7 6 0 -2.094819 1.198988 -0.190324 8 6 0 -1.590409 -1.546371 0.161702 9 1 0 0.877805 -2.100523 1.140817 10 6 0 -2.732852 -1.129274 -0.442250 11 6 0 -2.990365 0.279437 -0.633693 12 1 0 -1.387699 -2.603942 0.325283 13 1 0 -3.486512 -1.834962 -0.793153 14 1 0 -3.912945 0.566632 -1.133660 15 16 0 1.964589 -0.161260 -0.583117 16 8 0 1.490160 1.217273 -0.442267 17 8 0 3.243440 -0.720427 -0.286822 18 1 0 -0.015401 2.796833 0.521288 19 1 0 1.243606 -0.475442 1.799640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9996355 0.6951275 0.5934085 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4643793840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001901 -0.000949 -0.000792 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.357135892858E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005716494 -0.000375214 -0.003106322 2 6 -0.000043847 0.000046763 -0.000557629 3 6 0.002238158 -0.001624819 0.002724540 4 6 0.002519356 0.002178342 -0.005451876 5 1 -0.000756755 -0.000051239 -0.000049877 6 1 -0.000555683 -0.001255248 -0.001405493 7 6 -0.002586311 0.000768776 -0.001095690 8 6 -0.001816918 -0.000643347 -0.000314842 9 1 -0.000812313 0.000475260 0.000112758 10 6 0.001484926 0.000097731 0.000516585 11 6 0.000910751 0.000401698 0.000212611 12 1 -0.000391468 -0.000169491 -0.000509929 13 1 0.000592502 -0.000114271 -0.000042600 14 1 0.000545020 0.000270074 0.000038145 15 16 -0.001654858 0.000262044 0.002445955 16 8 -0.002832063 0.000442018 0.003904222 17 8 -0.000146545 0.000414843 0.001778759 18 1 -0.000907799 -0.000689844 0.000224012 19 1 -0.001502644 -0.000434077 0.000576673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716494 RMS 0.001679256 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 0.004802642 RMS 0.001110998 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.32D-04 DEPred=-5.02D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D+00 5.3622D-01 Trust test= 8.60D-01 RLast= 1.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00881 0.01213 0.01568 0.01894 Eigenvalues --- 0.02111 0.02130 0.02147 0.02155 0.02163 Eigenvalues --- 0.02171 0.02337 0.03209 0.04498 0.05993 Eigenvalues --- 0.09353 0.11486 0.14591 0.15723 0.15956 Eigenvalues --- 0.16000 0.16002 0.16032 0.16082 0.19707 Eigenvalues --- 0.21998 0.22578 0.22904 0.23845 0.24908 Eigenvalues --- 0.30270 0.31163 0.33550 0.34007 0.34151 Eigenvalues --- 0.34997 0.35068 0.35225 0.35235 0.38147 Eigenvalues --- 0.38382 0.40373 0.42407 0.44609 0.44863 Eigenvalues --- 0.46426 0.50578 0.59870 0.787311000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.85876504D-04 EMin= 3.36158690D-03 Quartic linear search produced a step of -0.11055. Iteration 1 RMS(Cart)= 0.03435726 RMS(Int)= 0.00132804 Iteration 2 RMS(Cart)= 0.00156722 RMS(Int)= 0.00027740 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00027738 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027738 Iteration 1 RMS(Cart)= 0.00016348 RMS(Int)= 0.00006742 Iteration 2 RMS(Cart)= 0.00005115 RMS(Int)= 0.00007460 Iteration 3 RMS(Cart)= 0.00001741 RMS(Int)= 0.00007989 Iteration 4 RMS(Cart)= 0.00000595 RMS(Int)= 0.00008194 Iteration 5 RMS(Cart)= 0.00000203 RMS(Int)= 0.00008267 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00008293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60706 0.00100 0.00129 0.00159 0.00262 2.60968 R2 2.05403 -0.00092 -0.00030 0.00226 0.00195 2.05599 R3 3.77945 -0.00396 0.00000 0.00000 0.00000 3.77945 R4 2.05204 0.00032 0.00018 -0.00428 -0.00459 2.04745 R5 2.73918 0.00167 0.00043 -0.00689 -0.00670 2.73248 R6 2.74315 0.00203 0.00026 -0.00018 0.00005 2.74320 R7 2.60693 -0.00153 -0.00138 0.00835 0.00706 2.61399 R8 2.75284 0.00070 -0.00010 0.00037 0.00025 2.75309 R9 2.04626 -0.00060 0.00014 -0.00174 -0.00160 2.04466 R10 4.41333 -0.00480 0.00000 0.00000 0.00000 4.41333 R11 2.05377 -0.00119 -0.00004 -0.00005 -0.00009 2.05369 R12 2.06149 0.00005 -0.00008 0.00076 0.00068 2.06217 R13 2.56624 -0.00164 0.00030 -0.00298 -0.00266 2.56358 R14 2.56607 -0.00166 0.00018 -0.00246 -0.00225 2.56382 R15 2.05825 0.00002 -0.00010 0.00109 0.00099 2.05923 R16 2.73027 0.00025 0.00012 0.00011 0.00029 2.73056 R17 2.06069 -0.00041 0.00004 -0.00098 -0.00094 2.05975 R18 2.05590 -0.00043 0.00005 -0.00096 -0.00091 2.05498 R19 2.76784 -0.00204 0.00208 0.00127 0.00339 2.77123 R20 2.69637 -0.00046 0.00000 0.00455 0.00455 2.70092 R21 4.50776 -0.00163 -0.00458 0.03665 0.03321 4.54098 A1 2.15753 -0.00034 0.00077 -0.00197 -0.00145 2.15608 A2 2.13382 -0.00104 -0.00155 0.00747 0.00644 2.14027 A3 1.97026 0.00138 0.00196 -0.00239 -0.00062 1.96964 A4 2.11046 -0.00041 -0.00033 -0.00637 -0.00742 2.10305 A5 2.10086 0.00029 0.00076 0.00189 0.00319 2.10405 A6 2.06330 0.00012 -0.00033 0.00324 0.00303 2.06633 A7 2.12083 0.00016 -0.00096 -0.00244 -0.00377 2.11706 A8 2.05384 -0.00041 0.00044 -0.00113 -0.00066 2.05318 A9 2.10295 0.00023 0.00040 0.00219 0.00282 2.10577 A10 2.12829 -0.00071 -0.00062 -0.00327 -0.00394 2.12435 A11 2.14692 -0.00057 -0.00028 -0.00306 -0.00340 2.14352 A12 1.94259 0.00082 -0.00003 0.00003 -0.00006 1.94253 A13 2.03882 0.00124 -0.00012 0.00354 0.00347 2.04229 A14 2.12669 -0.00092 -0.00008 -0.00168 -0.00186 2.12482 A15 2.11761 -0.00032 0.00019 -0.00191 -0.00167 2.11594 A16 2.12331 -0.00041 -0.00025 -0.00029 -0.00062 2.12269 A17 2.04004 0.00068 -0.00008 0.00324 0.00320 2.04323 A18 2.11956 -0.00028 0.00036 -0.00309 -0.00269 2.11686 A19 2.10410 0.00103 0.00006 0.00052 0.00058 2.10468 A20 2.12447 -0.00096 0.00010 -0.00313 -0.00303 2.12144 A21 2.05461 -0.00007 -0.00016 0.00262 0.00245 2.05706 A22 2.09373 0.00061 0.00014 -0.00032 -0.00018 2.09355 A23 2.13001 -0.00075 0.00010 -0.00271 -0.00262 2.12739 A24 2.05944 0.00014 -0.00024 0.00304 0.00280 2.06224 A25 2.26424 -0.00126 0.00062 -0.01709 -0.01646 2.24777 A26 2.61898 -0.00086 0.00116 -0.00251 -0.00282 2.61616 A27 0.98380 -0.00121 0.00201 -0.01629 -0.01489 0.96892 D1 -0.50901 0.00104 0.00423 0.05425 0.05829 -0.45072 D2 2.77536 0.00103 0.00337 0.06425 0.06756 2.84292 D3 2.87020 0.00085 -0.00341 0.03767 0.03323 2.90343 D4 -0.12862 0.00085 -0.00427 0.04767 0.04250 -0.08612 D5 -1.80904 -0.00039 0.00021 -0.01159 -0.01095 -1.81999 D6 1.54696 -0.00038 -0.00661 -0.02643 -0.03336 1.51361 D7 -0.02832 0.00023 -0.00200 0.00419 0.00202 -0.02629 D8 -3.05722 0.00044 -0.00087 0.01788 0.01695 -3.04027 D9 2.97350 0.00025 -0.00106 -0.00568 -0.00701 2.96649 D10 -0.05540 0.00046 0.00006 0.00800 0.00792 -0.04748 D11 -0.09912 -0.00018 0.00151 -0.02137 -0.02001 -0.11914 D12 3.05521 -0.00023 0.00160 -0.01754 -0.01603 3.03918 D13 -3.10174 -0.00014 0.00067 -0.01086 -0.01009 -3.11183 D14 0.05259 -0.00019 0.00076 -0.00703 -0.00610 0.04649 D15 -3.03906 -0.00012 0.00368 -0.00882 -0.00504 -3.04410 D16 0.51646 0.00109 0.00640 0.01026 0.01674 0.53320 D17 -0.01329 -0.00039 0.00252 -0.02311 -0.02066 -0.03395 D18 -2.74096 0.00082 0.00525 -0.00403 0.00113 -2.73983 D19 0.02492 -0.00045 -0.00066 -0.00622 -0.00685 0.01806 D20 -3.09156 -0.00045 -0.00180 -0.00020 -0.00201 -3.09357 D21 -3.00520 -0.00023 0.00055 0.00762 0.00842 -2.99678 D22 0.16151 -0.00023 -0.00059 0.01365 0.01326 0.17477 D23 -0.01619 -0.00014 -0.00100 0.00370 0.00262 -0.01357 D24 3.12161 0.00005 -0.00101 0.00763 0.00656 3.12816 D25 3.13872 -0.00020 -0.00090 0.00766 0.00673 -3.13774 D26 -0.00667 -0.00001 -0.00091 0.01159 0.01067 0.00400 D27 0.01187 0.00014 0.00047 0.00280 0.00334 0.01521 D28 -3.12373 0.00004 -0.00018 0.00206 0.00187 -3.12186 D29 3.12720 0.00014 0.00166 -0.00340 -0.00161 3.12559 D30 -0.00839 0.00005 0.00101 -0.00414 -0.00308 -0.01148 D31 -0.01691 0.00016 0.00037 -0.00141 -0.00109 -0.01800 D32 3.12833 -0.00002 0.00038 -0.00517 -0.00487 3.12346 D33 3.11892 0.00025 0.00100 -0.00072 0.00031 3.11923 D34 -0.01903 0.00007 0.00101 -0.00448 -0.00347 -0.02249 D35 -2.08092 0.00355 -0.00698 0.19208 0.18510 -1.89582 D36 0.16567 0.00191 0.00891 -0.16591 -0.15698 0.00869 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.134869 0.001800 NO RMS Displacement 0.034156 0.001200 NO Predicted change in Energy=-3.191702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120672 0.315351 -0.078465 2 6 0 -0.948252 -0.554764 0.007647 3 6 0 -0.727466 -1.974687 0.168539 4 6 0 0.550212 -2.503154 0.209545 5 1 0 -2.436327 0.981726 -0.394831 6 1 0 1.098610 0.110497 0.352085 7 6 0 -2.299735 -0.091036 -0.248680 8 6 0 -1.891813 -2.849149 0.122776 9 1 0 0.723478 -3.570738 0.240197 10 6 0 -3.140518 -2.360754 -0.084297 11 6 0 -3.352519 -0.945772 -0.286192 12 1 0 -1.720578 -3.912087 0.290960 13 1 0 -4.012976 -3.013906 -0.100240 14 1 0 -4.367578 -0.599446 -0.465812 15 16 0 1.308283 -1.842262 -1.898251 16 8 0 0.933743 -0.432666 -1.745613 17 8 0 2.613952 -2.421881 -1.943763 18 1 0 0.013715 1.341040 -0.410759 19 1 0 1.402634 -1.953530 0.599862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380983 0.000000 3 C 2.454511 1.445965 0.000000 4 C 2.865558 2.466248 1.383264 0.000000 5 H 2.661275 2.176501 3.460920 4.629154 0.000000 6 H 1.087980 2.179646 2.777811 2.674365 3.716544 7 C 2.460182 1.451638 2.488824 3.761712 1.091254 8 C 3.755616 2.483498 1.456874 2.467939 3.903846 9 H 3.945455 3.456134 2.158183 1.081988 5.577863 10 C 4.218641 2.841845 2.456786 3.705146 3.429940 11 C 3.700897 2.453513 2.855932 4.231135 2.136927 12 H 4.625788 3.456642 2.180546 2.673614 4.993197 13 H 5.307681 3.930846 3.456414 4.602121 4.305541 14 H 4.596877 3.452239 3.942601 5.316471 2.496973 15 S 3.062244 3.222119 2.904037 2.335434 4.925168 16 O 1.999999 2.575021 2.966719 2.873439 3.896470 17 O 4.145869 4.470283 3.978301 2.983683 6.284031 18 H 1.083465 2.166684 3.446590 3.930704 2.476301 19 H 2.692838 2.798915 2.173433 1.086764 4.933838 6 7 8 9 10 6 H 0.000000 7 C 3.456918 0.000000 8 C 4.213634 2.812750 0.000000 9 H 3.701991 4.635423 2.715553 0.000000 10 C 4.926228 2.426016 1.356715 4.061998 0.000000 11 C 4.619053 1.356589 2.433878 4.876606 1.444950 12 H 4.912509 3.902187 1.089700 2.468301 2.136278 13 H 6.007895 3.391223 2.139209 4.781209 1.089975 14 H 5.572449 2.140468 3.396618 5.936824 2.180237 15 S 2.986846 4.336550 3.916501 2.811154 4.832297 16 O 2.173141 3.579511 4.161013 3.719563 4.803863 17 O 3.739001 5.696531 4.975446 3.108609 6.047750 18 H 1.809189 2.725649 4.633938 5.005305 4.874325 19 H 2.100960 4.230419 3.447190 1.790523 4.612389 11 12 13 14 15 11 C 0.000000 12 H 3.434438 0.000000 13 H 2.178982 2.492961 0.000000 14 H 1.087451 4.307308 2.467590 0.000000 15 S 5.012534 4.272098 5.737716 5.984302 0.000000 16 O 4.556888 4.826947 5.817222 5.456162 1.466472 17 O 6.365942 5.099300 6.904002 7.365282 1.429266 18 H 4.071432 5.576337 5.939379 4.792103 3.744590 19 H 4.940865 3.699435 5.562676 6.022005 2.502370 16 17 18 19 16 O 0.000000 17 O 2.611387 0.000000 18 H 2.402981 4.823993 0.000000 19 H 2.834455 2.855990 3.715460 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 0.073734 1.736846 0.854495 2 6 0 -0.882177 0.801380 0.510615 3 6 0 -0.605753 -0.611986 0.640228 4 6 0 0.624781 -1.066222 1.079403 5 1 0 -2.276266 2.278970 -0.270665 6 1 0 0.864234 1.550250 1.578369 7 6 0 -2.104022 1.207091 -0.160016 8 6 0 -1.606513 -1.545025 0.139829 9 1 0 0.869750 -2.120003 1.094684 10 6 0 -2.750638 -1.113385 -0.447827 11 6 0 -3.004626 0.299421 -0.613205 12 1 0 -1.410027 -2.607172 0.283640 13 1 0 -3.506860 -1.812158 -0.805442 14 1 0 -3.926479 0.600977 -1.104939 15 16 0 1.986041 -0.167798 -0.592140 16 8 0 1.461041 1.196971 -0.481136 17 8 0 3.276320 -0.663141 -0.227972 18 1 0 -0.004131 2.781087 0.576298 19 1 0 1.245516 -0.506538 1.774024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0319534 0.6878537 0.5893817 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4431223937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004734 -0.000146 0.000044 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381734486945E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005344572 -0.002295688 -0.003863120 2 6 0.001587968 0.003482817 -0.001116318 3 6 0.005260023 -0.005111335 0.000269222 4 6 0.000141215 0.002486058 -0.004820205 5 1 -0.000278974 -0.000187927 -0.000275951 6 1 -0.001487016 0.000090764 0.000902637 7 6 -0.001496405 0.002146913 0.000296209 8 6 -0.000048826 -0.001393072 0.000919801 9 1 -0.000682344 0.000186080 -0.000142759 10 6 0.000212185 0.000576725 0.000116415 11 6 -0.000209252 -0.000613781 -0.000061330 12 1 -0.000011966 0.000099965 -0.000659157 13 1 0.000093927 -0.000036433 -0.000134133 14 1 0.000081019 0.000035478 0.000125055 15 16 -0.002496205 0.000128356 0.003659246 16 8 -0.002041352 0.000346079 0.003010650 17 8 -0.001247116 0.000623396 0.001576488 18 1 -0.001238176 -0.000142358 -0.000567216 19 1 -0.001483277 -0.000422037 0.000764466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344572 RMS 0.001896412 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 0.005665914 RMS 0.001463139 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.46D-04 DEPred=-3.19D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D+00 8.2448D-01 Trust test= 7.71D-01 RLast= 2.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00914 0.01271 0.01574 0.01896 Eigenvalues --- 0.02094 0.02135 0.02148 0.02154 0.02164 Eigenvalues --- 0.02171 0.02395 0.03344 0.04245 0.06226 Eigenvalues --- 0.08644 0.09776 0.14858 0.15528 0.15955 Eigenvalues --- 0.16000 0.16004 0.16038 0.16085 0.19552 Eigenvalues --- 0.21997 0.22483 0.23010 0.23888 0.25321 Eigenvalues --- 0.29393 0.31480 0.33510 0.34102 0.34166 Eigenvalues --- 0.35001 0.35067 0.35228 0.35241 0.37905 Eigenvalues --- 0.40324 0.41503 0.43329 0.44629 0.45943 Eigenvalues --- 0.47417 0.50748 0.56813 0.788051000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.30464678D-04 EMin= 3.98209954D-03 Quartic linear search produced a step of -0.16000. Iteration 1 RMS(Cart)= 0.01897935 RMS(Int)= 0.00030147 Iteration 2 RMS(Cart)= 0.00030824 RMS(Int)= 0.00003442 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003442 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000825 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 -0.00078 -0.00042 0.00344 0.00305 2.61273 R2 2.05599 -0.00100 -0.00031 -0.00091 -0.00122 2.05476 R3 3.77945 -0.00373 0.00000 0.00000 0.00000 3.77945 R4 2.04745 0.00163 0.00073 0.00555 0.00634 2.05379 R5 2.73248 0.00525 0.00107 0.00564 0.00673 2.73921 R6 2.74320 0.00187 -0.00001 0.00251 0.00250 2.74570 R7 2.61399 -0.00379 -0.00113 -0.00515 -0.00629 2.60770 R8 2.75309 0.00033 -0.00004 0.00109 0.00105 2.75414 R9 2.04466 -0.00030 0.00026 -0.00171 -0.00145 2.04321 R10 4.41333 -0.00567 0.00000 0.00000 0.00000 4.41333 R11 2.05369 -0.00110 0.00001 -0.00531 -0.00529 2.04839 R12 2.06217 -0.00011 -0.00011 0.00072 0.00061 2.06278 R13 2.56358 0.00040 0.00043 -0.00049 -0.00006 2.56352 R14 2.56382 0.00026 0.00036 -0.00047 -0.00011 2.56371 R15 2.05923 -0.00020 -0.00016 0.00096 0.00081 2.06004 R16 2.73056 0.00027 -0.00005 -0.00035 -0.00040 2.73016 R17 2.05975 -0.00005 0.00015 -0.00060 -0.00045 2.05930 R18 2.05498 -0.00008 0.00015 -0.00067 -0.00053 2.05446 R19 2.77123 -0.00276 -0.00054 -0.01113 -0.01168 2.75955 R20 2.70092 -0.00144 -0.00073 0.00173 0.00100 2.70192 R21 4.54098 -0.00191 -0.00531 0.02264 0.01721 4.55819 A1 2.15608 -0.00099 0.00023 -0.02199 -0.02174 2.13434 A2 2.14027 0.00103 -0.00103 0.01783 0.01672 2.15699 A3 1.96964 -0.00014 0.00010 0.00211 0.00220 1.97184 A4 2.10305 0.00045 0.00119 0.00919 0.01046 2.11351 A5 2.10405 -0.00031 -0.00051 -0.01065 -0.01121 2.09284 A6 2.06633 -0.00014 -0.00049 0.00107 0.00055 2.06689 A7 2.11706 0.00180 0.00060 0.00850 0.00914 2.12620 A8 2.05318 -0.00062 0.00011 -0.00166 -0.00157 2.05161 A9 2.10577 -0.00114 -0.00045 -0.00746 -0.00793 2.09784 A10 2.12435 -0.00057 0.00063 -0.00640 -0.00578 2.11857 A11 2.14352 -0.00069 0.00054 0.00126 0.00179 2.14531 A12 1.94253 0.00081 0.00001 -0.00072 -0.00073 1.94180 A13 2.04229 0.00073 -0.00056 0.00490 0.00435 2.04664 A14 2.12482 -0.00077 0.00030 -0.00152 -0.00123 2.12360 A15 2.11594 0.00005 0.00027 -0.00338 -0.00311 2.11284 A16 2.12269 -0.00018 0.00010 -0.00014 -0.00003 2.12266 A17 2.04323 0.00016 -0.00051 0.00361 0.00309 2.04633 A18 2.11686 0.00002 0.00043 -0.00342 -0.00299 2.11387 A19 2.10468 0.00108 -0.00009 0.00176 0.00167 2.10635 A20 2.12144 -0.00060 0.00049 -0.00382 -0.00333 2.11811 A21 2.05706 -0.00048 -0.00039 0.00206 0.00167 2.05873 A22 2.09355 0.00065 0.00003 0.00099 0.00101 2.09457 A23 2.12739 -0.00038 0.00042 -0.00351 -0.00309 2.12430 A24 2.06224 -0.00027 -0.00045 0.00252 0.00207 2.06432 A25 2.24777 -0.00062 0.00263 -0.01945 -0.01681 2.23096 A26 2.61616 -0.00303 0.00045 -0.01118 -0.01056 2.60559 A27 0.96892 -0.00089 0.00238 -0.00961 -0.00714 0.96178 D1 -0.45072 0.00027 -0.00933 0.00032 -0.00896 -0.45968 D2 2.84292 0.00027 -0.01081 0.00324 -0.00753 2.83539 D3 2.90343 0.00091 -0.00532 0.01253 0.00728 2.91072 D4 -0.08612 0.00092 -0.00680 0.01545 0.00872 -0.07740 D5 -1.81999 0.00226 0.00175 -0.00150 0.00015 -1.81984 D6 1.51361 0.00296 0.00534 0.01250 0.01794 1.53155 D7 -0.02629 0.00080 -0.00032 0.00968 0.00937 -0.01692 D8 -3.04027 0.00052 -0.00271 0.01582 0.01312 -3.02715 D9 2.96649 0.00078 0.00112 0.00580 0.00693 2.97342 D10 -0.04748 0.00050 -0.00127 0.01193 0.01068 -0.03680 D11 -0.11914 -0.00002 0.00320 -0.01331 -0.01008 -0.12922 D12 3.03918 -0.00035 0.00256 -0.01359 -0.01101 3.02818 D13 -3.11183 -0.00007 0.00161 -0.01118 -0.00958 -3.12140 D14 0.04649 -0.00040 0.00098 -0.01145 -0.01050 0.03599 D15 -3.04410 -0.00019 0.00081 0.00591 0.00671 -3.03739 D16 0.53320 0.00093 -0.00268 0.02282 0.02014 0.55334 D17 -0.03395 0.00015 0.00331 0.00006 0.00337 -0.03058 D18 -2.73983 0.00127 -0.00018 0.01697 0.01680 -2.72304 D19 0.01806 -0.00027 0.00110 -0.00664 -0.00554 0.01252 D20 -3.09357 -0.00033 0.00032 -0.00862 -0.00829 -3.10187 D21 -2.99678 -0.00078 -0.00135 -0.00177 -0.00316 -2.99994 D22 0.17477 -0.00084 -0.00212 -0.00375 -0.00591 0.16886 D23 -0.01357 0.00001 -0.00042 0.00490 0.00449 -0.00908 D24 3.12816 0.00014 -0.00105 0.00815 0.00711 3.13527 D25 -3.13774 -0.00033 -0.00108 0.00453 0.00346 -3.13428 D26 0.00400 -0.00021 -0.00171 0.00778 0.00608 0.01007 D27 0.01521 -0.00010 -0.00053 0.00004 -0.00050 0.01471 D28 -3.12186 -0.00006 -0.00030 -0.00175 -0.00205 -3.12391 D29 3.12559 -0.00003 0.00026 0.00223 0.00246 3.12805 D30 -0.01148 0.00001 0.00049 0.00043 0.00092 -0.01056 D31 -0.01800 0.00021 0.00017 0.00093 0.00111 -0.01689 D32 3.12346 0.00009 0.00078 -0.00221 -0.00142 3.12204 D33 3.11923 0.00017 -0.00005 0.00265 0.00260 3.12183 D34 -0.02249 0.00005 0.00055 -0.00049 0.00007 -0.02243 D35 -1.89582 0.00319 -0.02962 0.10087 0.07125 -1.82457 D36 0.00869 0.00374 0.02512 -0.06149 -0.03638 -0.02768 Item Value Threshold Converged? Maximum Force 0.005173 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.095703 0.001800 NO RMS Displacement 0.019075 0.001200 NO Predicted change in Energy=-2.261201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120922 0.326272 -0.096509 2 6 0 -0.940133 -0.554375 0.004489 3 6 0 -0.718858 -1.977525 0.168230 4 6 0 0.550826 -2.516350 0.210579 5 1 0 -2.436225 0.984264 -0.382839 6 1 0 1.094713 0.114789 0.338578 7 6 0 -2.294071 -0.088972 -0.243209 8 6 0 -1.884604 -2.850903 0.119827 9 1 0 0.708093 -3.585741 0.237084 10 6 0 -3.132763 -2.360451 -0.085292 11 6 0 -3.345645 -0.945086 -0.281994 12 1 0 -1.717344 -3.915923 0.281479 13 1 0 -4.003405 -3.015536 -0.104467 14 1 0 -4.359768 -0.596857 -0.461528 15 16 0 1.288803 -1.838490 -1.898958 16 8 0 0.910757 -0.433953 -1.769298 17 8 0 2.605285 -2.396304 -1.893119 18 1 0 0.017313 1.357485 -0.423684 19 1 0 1.403636 -1.983562 0.615339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382598 0.000000 3 C 2.466333 1.449527 0.000000 4 C 2.891300 2.472807 1.379936 0.000000 5 H 2.655925 2.180762 3.467740 4.639926 0.000000 6 H 1.087334 2.167947 2.774137 2.689812 3.707283 7 C 2.454820 1.452964 2.493433 3.767164 1.091577 8 C 3.763426 2.485834 1.457428 2.459976 3.907105 9 H 3.969874 3.458313 2.151114 1.081218 5.581755 10 C 4.219606 2.842111 2.457202 3.698739 3.429405 11 C 3.697004 2.453816 2.858083 4.230128 2.135323 12 H 4.638784 3.461327 2.183389 2.666164 4.996993 13 H 5.308278 3.931007 3.455442 4.592326 4.304874 14 H 4.589334 3.451504 3.944498 5.315084 2.491215 15 S 3.049420 3.200033 2.885013 2.335434 4.913490 16 O 2.000001 2.566440 2.965177 2.895832 3.890488 17 O 4.100279 4.423077 3.933760 2.942917 6.255079 18 H 1.086820 2.180652 3.466208 3.961505 2.482098 19 H 2.736314 2.812288 2.169084 1.083964 4.954682 6 7 8 9 10 6 H 0.000000 7 C 3.444395 0.000000 8 C 4.209456 2.815621 0.000000 9 H 3.722056 4.633688 2.697372 0.000000 10 C 4.917116 2.426511 1.356657 4.044433 0.000000 11 C 4.607084 1.356555 2.434797 4.865726 1.444738 12 H 4.915035 3.905569 1.090126 2.448211 2.134813 13 H 5.998836 3.392026 2.136990 4.758151 1.089734 14 H 5.558595 2.138390 3.397813 5.924922 2.181137 15 S 2.976498 4.317326 3.894995 2.820068 4.807501 16 O 2.185887 3.566354 4.150239 3.741712 4.785115 17 O 3.683462 5.661244 4.941429 3.090609 6.016205 18 H 1.812767 2.732638 4.650078 5.034806 4.884725 19 H 2.138950 4.242595 3.436617 1.787131 4.605632 11 12 13 14 15 11 C 0.000000 12 H 3.434347 0.000000 13 H 2.179662 2.487112 0.000000 14 H 1.087172 4.307048 2.470727 0.000000 15 S 4.989073 4.255226 5.710788 5.959380 0.000000 16 O 4.537652 4.820448 5.795275 5.432792 1.460293 17 O 6.333666 5.071808 6.874410 7.334809 1.429796 18 H 4.078161 5.595992 5.949065 4.793717 3.742643 19 H 4.943612 3.685919 5.551502 6.024900 2.521096 16 17 18 19 16 O 0.000000 17 O 2.595685 0.000000 18 H 2.412088 4.790383 0.000000 19 H 2.886298 2.811883 3.763516 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 0.088106 1.738168 0.856579 2 6 0 -0.867139 0.796787 0.520596 3 6 0 -0.593586 -0.621910 0.637202 4 6 0 0.629843 -1.094146 1.066667 5 1 0 -2.272564 2.285585 -0.230394 6 1 0 0.874875 1.535013 1.579086 7 6 0 -2.094865 1.212737 -0.135742 8 6 0 -1.597832 -1.546264 0.126168 9 1 0 0.859184 -2.150745 1.060773 10 6 0 -2.742596 -1.104201 -0.452290 11 6 0 -2.996604 0.310597 -0.597535 12 1 0 -1.404614 -2.611884 0.250648 13 1 0 -3.498054 -1.799083 -0.818272 14 1 0 -3.918163 0.621170 -1.083554 15 16 0 1.969758 -0.164841 -0.605239 16 8 0 1.452620 1.196893 -0.501776 17 8 0 3.250920 -0.649704 -0.195546 18 1 0 0.012785 2.790599 0.596015 19 1 0 1.250141 -0.561324 1.778221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0255053 0.6949932 0.5940503 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7688883791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003683 -0.000996 0.000552 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394128568013E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004854597 -0.004740235 -0.002056991 2 6 0.000803532 0.004584957 -0.001603624 3 6 0.001214817 -0.001271357 -0.000155147 4 6 0.000904022 0.003053364 -0.004361961 5 1 0.000233034 -0.000404918 -0.000288969 6 1 -0.000127183 0.000851045 0.000190122 7 6 -0.001075685 0.000923662 0.000335130 8 6 -0.000615511 -0.000806195 0.000609561 9 1 0.000103751 -0.000502726 -0.000452193 10 6 0.000174262 0.000480371 -0.000029557 11 6 -0.000210354 -0.000545437 -0.000123796 12 1 0.000240897 0.000415509 -0.000520512 13 1 -0.000256231 0.000077379 -0.000113214 14 1 -0.000232506 -0.000171310 0.000297820 15 16 0.000205675 -0.005047288 0.003779592 16 8 -0.004134552 0.005650286 0.004182580 17 8 -0.000210397 -0.000239381 0.000452314 18 1 -0.001868876 -0.002743600 -0.000368487 19 1 -0.000003293 0.000435873 0.000227332 ------------------------------------------------------------------- Cartesian Forces: Max 0.005650286 RMS 0.002014237 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 0.005552832 RMS 0.001180484 Search for a local minimum. Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.24D-04 DEPred=-2.26D-04 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D+00 3.1716D-01 Trust test= 5.48D-01 RLast= 1.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00921 0.01407 0.01572 0.01903 Eigenvalues --- 0.02115 0.02128 0.02150 0.02160 0.02167 Eigenvalues --- 0.02194 0.02423 0.03263 0.04344 0.06259 Eigenvalues --- 0.08206 0.11975 0.15120 0.15951 0.15991 Eigenvalues --- 0.16000 0.16029 0.16077 0.17708 0.19833 Eigenvalues --- 0.21998 0.22397 0.23742 0.23974 0.26575 Eigenvalues --- 0.30580 0.33052 0.34056 0.34112 0.34671 Eigenvalues --- 0.35002 0.35106 0.35229 0.35450 0.38134 Eigenvalues --- 0.39476 0.40556 0.42602 0.44582 0.45432 Eigenvalues --- 0.46434 0.54471 0.58488 0.787121000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06473093D-04 EMin= 2.92617267D-03 Quartic linear search produced a step of -0.30905. Iteration 1 RMS(Cart)= 0.02112313 RMS(Int)= 0.00024990 Iteration 2 RMS(Cart)= 0.00029405 RMS(Int)= 0.00003133 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003133 Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000848 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61273 -0.00269 -0.00094 -0.00026 -0.00123 2.61150 R2 2.05476 -0.00020 0.00038 -0.00045 -0.00007 2.05469 R3 3.77945 -0.00288 0.00000 0.00000 0.00000 3.77945 R4 2.05379 -0.00166 -0.00196 -0.00405 -0.00606 2.04773 R5 2.73921 -0.00013 -0.00208 0.00168 -0.00043 2.73878 R6 2.74570 0.00107 -0.00077 0.00226 0.00149 2.74719 R7 2.60770 -0.00121 0.00194 0.00302 0.00497 2.61267 R8 2.75414 0.00041 -0.00032 0.00082 0.00049 2.75463 R9 2.04321 0.00050 0.00045 0.00004 0.00049 2.04370 R10 4.41333 -0.00555 0.00000 0.00000 0.00000 4.41333 R11 2.04839 0.00030 0.00164 -0.00025 0.00139 2.04979 R12 2.06278 -0.00039 -0.00019 -0.00055 -0.00074 2.06204 R13 2.56352 0.00065 0.00002 0.00006 0.00008 2.56360 R14 2.56371 0.00032 0.00003 -0.00041 -0.00038 2.56333 R15 2.06004 -0.00045 -0.00025 -0.00046 -0.00071 2.05933 R16 2.73016 -0.00012 0.00012 -0.00137 -0.00124 2.72892 R17 2.05930 0.00016 0.00014 -0.00030 -0.00016 2.05914 R18 2.05446 0.00011 0.00016 -0.00044 -0.00028 2.05418 R19 2.75955 0.00406 0.00361 0.00622 0.00984 2.76939 R20 2.70192 -0.00010 -0.00031 0.00223 0.00192 2.70384 R21 4.55819 -0.00167 -0.00532 -0.00529 -0.01048 4.54770 A1 2.13434 0.00270 0.00672 0.00330 0.00997 2.14431 A2 2.15699 -0.00412 -0.00517 -0.01028 -0.01540 2.14159 A3 1.97184 0.00127 -0.00068 0.00388 0.00317 1.97501 A4 2.11351 -0.00188 -0.00323 -0.00345 -0.00676 2.10675 A5 2.09284 0.00184 0.00346 0.00146 0.00499 2.09783 A6 2.06689 0.00005 -0.00017 0.00200 0.00184 2.06872 A7 2.12620 -0.00174 -0.00283 0.00000 -0.00286 2.12334 A8 2.05161 0.00024 0.00049 -0.00104 -0.00056 2.05105 A9 2.09784 0.00151 0.00245 0.00152 0.00399 2.10184 A10 2.11857 0.00031 0.00179 -0.00309 -0.00135 2.11722 A11 2.14531 -0.00053 -0.00055 -0.00656 -0.00716 2.13816 A12 1.94180 0.00029 0.00022 0.00147 0.00165 1.94345 A13 2.04664 0.00006 -0.00134 0.00353 0.00219 2.04883 A14 2.12360 -0.00041 0.00038 -0.00258 -0.00222 2.12138 A15 2.11284 0.00035 0.00096 -0.00091 0.00006 2.11290 A16 2.12266 -0.00028 0.00001 -0.00101 -0.00102 2.12164 A17 2.04633 -0.00012 -0.00096 0.00177 0.00082 2.04715 A18 2.11387 0.00040 0.00092 -0.00068 0.00025 2.11413 A19 2.10635 0.00030 -0.00052 0.00209 0.00157 2.10792 A20 2.11811 0.00009 0.00103 -0.00208 -0.00105 2.11706 A21 2.05873 -0.00039 -0.00052 -0.00001 -0.00052 2.05820 A22 2.09457 0.00011 -0.00031 0.00089 0.00058 2.09515 A23 2.12430 0.00021 0.00096 -0.00144 -0.00048 2.12382 A24 2.06432 -0.00032 -0.00064 0.00054 -0.00010 2.06421 A25 2.23096 0.00067 0.00520 -0.00885 -0.00366 2.22730 A26 2.60559 0.00082 0.00326 -0.00659 -0.00347 2.60212 A27 0.96178 -0.00080 0.00221 0.00204 0.00419 0.96597 D1 -0.45968 -0.00029 0.00277 -0.02489 -0.02216 -0.48184 D2 2.83539 -0.00034 0.00233 -0.02512 -0.02282 2.81257 D3 2.91072 0.00034 -0.00225 -0.00789 -0.01023 2.90048 D4 -0.07740 0.00030 -0.00269 -0.00812 -0.01089 -0.08829 D5 -1.81984 0.00032 -0.00004 -0.00397 -0.00393 -1.82377 D6 1.53155 0.00065 -0.00554 0.01148 0.00585 1.53741 D7 -0.01692 0.00020 -0.00290 0.01579 0.01287 -0.00405 D8 -3.02715 0.00002 -0.00405 0.01153 0.00748 -3.01967 D9 2.97342 0.00040 -0.00214 0.01598 0.01380 2.98722 D10 -0.03680 0.00022 -0.00330 0.01172 0.00841 -0.02839 D11 -0.12922 -0.00002 0.00312 -0.00365 -0.00055 -0.12977 D12 3.02818 -0.00016 0.00340 -0.00695 -0.00355 3.02462 D13 -3.12140 0.00011 0.00296 -0.00340 -0.00043 -3.12183 D14 0.03599 -0.00003 0.00325 -0.00670 -0.00343 0.03255 D15 -3.03739 0.00032 -0.00207 -0.01888 -0.02093 -3.05832 D16 0.55334 0.00004 -0.00622 0.00324 -0.00298 0.55036 D17 -0.03058 0.00040 -0.00104 -0.01470 -0.01574 -0.04632 D18 -2.72304 0.00012 -0.00519 0.00742 0.00221 -2.72082 D19 0.01252 -0.00025 0.00171 -0.00903 -0.00731 0.00521 D20 -3.10187 -0.00034 0.00256 -0.01240 -0.00984 -3.11170 D21 -2.99994 -0.00017 0.00098 -0.01310 -0.01210 -3.01204 D22 0.16886 -0.00026 0.00183 -0.01647 -0.01463 0.15423 D23 -0.00908 -0.00016 -0.00139 -0.00173 -0.00312 -0.01220 D24 3.13527 -0.00010 -0.00220 0.00057 -0.00163 3.13364 D25 -3.13428 -0.00030 -0.00107 -0.00519 -0.00626 -3.14053 D26 0.01007 -0.00024 -0.00188 -0.00289 -0.00476 0.00531 D27 0.01471 0.00007 0.00015 0.00071 0.00088 0.01559 D28 -3.12391 0.00004 0.00063 -0.00018 0.00045 -3.12346 D29 3.12805 0.00016 -0.00076 0.00425 0.00350 3.13156 D30 -0.01056 0.00012 -0.00028 0.00336 0.00308 -0.00749 D31 -0.01689 0.00014 -0.00034 0.00488 0.00453 -0.01236 D32 3.12204 0.00008 0.00044 0.00265 0.00309 3.12513 D33 3.12183 0.00018 -0.00080 0.00574 0.00494 3.12677 D34 -0.02243 0.00012 -0.00002 0.00352 0.00350 -0.01893 D35 -1.82457 0.00103 -0.02202 0.08038 0.05836 -1.76621 D36 -0.02768 0.00033 0.01124 -0.03962 -0.02837 -0.05606 Item Value Threshold Converged? Maximum Force 0.004069 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.086044 0.001800 NO RMS Displacement 0.021033 0.001200 NO Predicted change in Energy=-1.351157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122667 0.314918 -0.110725 2 6 0 -0.944354 -0.556420 -0.001106 3 6 0 -0.724031 -1.980073 0.157470 4 6 0 0.549312 -2.516989 0.200035 5 1 0 -2.442008 0.988190 -0.368284 6 1 0 1.096826 0.112833 0.327891 7 6 0 -2.299971 -0.085181 -0.232681 8 6 0 -1.891490 -2.851640 0.109927 9 1 0 0.707315 -3.586045 0.241866 10 6 0 -3.139790 -2.356552 -0.081418 11 6 0 -3.352805 -0.940088 -0.264778 12 1 0 -1.725077 -3.918363 0.258139 13 1 0 -4.011391 -3.010248 -0.099541 14 1 0 -4.368259 -0.589358 -0.430500 15 16 0 1.321810 -1.846637 -1.899519 16 8 0 0.911526 -0.444463 -1.784355 17 8 0 2.650818 -2.374475 -1.851103 18 1 0 0.009840 1.339662 -0.444469 19 1 0 1.396599 -1.976287 0.607857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381947 0.000000 3 C 2.460855 1.449302 0.000000 4 C 2.880676 2.472919 1.382567 0.000000 5 H 2.664055 2.182569 3.469647 4.642980 0.000000 6 H 1.087294 2.173144 2.779356 2.689254 3.711369 7 C 2.458480 1.453751 2.495280 3.770855 1.091187 8 C 3.759335 2.485443 1.457687 2.465283 3.908459 9 H 3.960258 3.459143 2.152910 1.081478 5.586962 10 C 4.216780 2.840223 2.456562 3.703299 3.428775 11 C 3.698334 2.453031 2.858376 4.234287 2.135070 12 H 4.633668 3.461126 2.183849 2.672091 4.998066 13 H 5.305402 3.929081 3.454570 4.597071 4.303800 14 H 4.592209 3.450883 3.944641 5.319383 2.490577 15 S 3.051237 3.225544 2.904217 2.335434 4.954519 16 O 1.999999 2.576199 2.967125 2.892122 3.912025 17 O 4.080846 4.433179 3.947091 2.940035 6.280378 18 H 1.083613 2.168452 3.452758 3.947173 2.478083 19 H 2.718250 2.804803 2.167933 1.084700 4.947311 6 7 8 9 10 6 H 0.000000 7 C 3.448432 0.000000 8 C 4.214931 2.817363 0.000000 9 H 3.720325 4.639506 2.703802 0.000000 10 C 4.920804 2.426377 1.356458 4.051713 0.000000 11 C 4.610761 1.356598 2.435134 4.872612 1.444080 12 H 4.921234 3.907006 1.089751 2.455042 2.134470 13 H 6.002518 3.391564 2.136122 4.765951 1.089650 14 H 5.561959 2.138023 3.397700 5.932424 2.180360 15 S 2.975146 4.358713 3.920867 2.826424 4.844727 16 O 2.192372 3.584757 4.152072 3.743903 4.792623 17 O 3.653711 5.689505 4.970501 3.102519 6.055018 18 H 1.811957 2.722178 4.635668 5.021963 4.869699 19 H 2.129007 4.236439 3.438852 1.788961 4.604185 11 12 13 14 15 11 C 0.000000 12 H 3.434103 0.000000 13 H 2.178669 2.485928 0.000000 14 H 1.087025 4.306148 2.469331 0.000000 15 S 5.034505 4.269785 5.747778 6.009630 0.000000 16 O 4.554040 4.815749 5.801462 5.452526 1.465499 17 O 6.373177 5.097151 6.917890 7.380528 1.430810 18 H 4.066562 5.581256 5.933885 4.784251 3.740446 19 H 4.938830 3.693077 5.551202 6.019580 2.511839 16 17 18 19 16 O 0.000000 17 O 2.598950 0.000000 18 H 2.406540 4.769508 0.000000 19 H 2.881746 2.788926 3.745132 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 0.091294 1.725115 0.847159 2 6 0 -0.874108 0.793080 0.516877 3 6 0 -0.599057 -0.626069 0.620988 4 6 0 0.629050 -1.097932 1.045947 5 1 0 -2.290878 2.288660 -0.203966 6 1 0 0.878824 1.527833 1.570406 7 6 0 -2.111439 1.215722 -0.118558 8 6 0 -1.606831 -1.546692 0.109426 9 1 0 0.854160 -2.155717 1.049190 10 6 0 -2.758629 -1.099133 -0.450065 11 6 0 -3.018003 0.315910 -0.575546 12 1 0 -1.409218 -2.613119 0.215441 13 1 0 -3.516508 -1.791292 -0.815951 14 1 0 -3.947223 0.629424 -1.044460 15 16 0 1.993143 -0.167564 -0.605694 16 8 0 1.450788 1.191125 -0.519087 17 8 0 3.270863 -0.628164 -0.155696 18 1 0 0.008991 2.772501 0.581780 19 1 0 1.244680 -0.560957 1.759551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0483226 0.6876365 0.5883693 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5094466514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001223 0.000296 -0.000288 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.408242756782E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004865054 -0.003760180 -0.002664074 2 6 0.000295296 0.002168436 -0.001775737 3 6 0.002296254 -0.001992523 -0.000179625 4 6 -0.000556213 0.003665609 -0.004198429 5 1 0.000375984 -0.000282756 -0.000132130 6 1 -0.000431707 0.000261102 -0.000254366 7 6 0.000100648 0.000390694 0.000010149 8 6 0.000631051 -0.000535631 0.000491492 9 1 0.000147893 -0.000116827 -0.001051124 10 6 -0.000228016 0.000237456 0.000049819 11 6 -0.000253787 -0.000286363 -0.000166273 12 1 0.000309889 0.000297033 -0.000372210 13 1 -0.000381385 -0.000003171 -0.000117796 14 1 -0.000356724 -0.000126493 0.000277552 15 16 -0.001626069 -0.002489021 0.005256770 16 8 -0.003299294 0.002874074 0.004949467 17 8 -0.000719900 0.000184658 0.000295081 18 1 -0.001079417 -0.000483891 -0.000809123 19 1 -0.000089559 -0.000002207 0.000390559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256770 RMS 0.001778234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006698380 RMS 0.001110798 Search for a local minimum. Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.41D-04 DEPred=-1.35D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 5.0454D+00 2.7197D-01 Trust test= 1.04D+00 RLast= 9.07D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00287 0.01072 0.01388 0.01585 0.01929 Eigenvalues --- 0.02014 0.02123 0.02148 0.02158 0.02162 Eigenvalues --- 0.02171 0.02644 0.03200 0.04515 0.07355 Eigenvalues --- 0.08074 0.12038 0.14857 0.15908 0.16000 Eigenvalues --- 0.16006 0.16011 0.16062 0.16717 0.19706 Eigenvalues --- 0.21998 0.22248 0.23777 0.23993 0.25347 Eigenvalues --- 0.30728 0.32264 0.33602 0.34077 0.34528 Eigenvalues --- 0.35017 0.35046 0.35212 0.35234 0.36923 Eigenvalues --- 0.38965 0.40629 0.42975 0.44680 0.46413 Eigenvalues --- 0.47087 0.53761 0.57856 0.787161000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.77866740D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05279 -0.05279 Iteration 1 RMS(Cart)= 0.01529582 RMS(Int)= 0.00020700 Iteration 2 RMS(Cart)= 0.00025515 RMS(Int)= 0.00003796 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003796 Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00001015 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61150 -0.00106 -0.00006 -0.00433 -0.00443 2.60707 R2 2.05469 -0.00054 0.00000 -0.00281 -0.00282 2.05187 R3 3.77945 -0.00427 0.00000 0.00000 0.00000 3.77945 R4 2.04773 0.00063 -0.00032 0.00028 -0.00010 2.04763 R5 2.73878 0.00028 -0.00002 0.00360 0.00354 2.74232 R6 2.74719 -0.00005 0.00008 0.00209 0.00216 2.74935 R7 2.61267 -0.00309 0.00026 -0.00120 -0.00092 2.61175 R8 2.75463 -0.00035 0.00003 0.00150 0.00152 2.75615 R9 2.04370 0.00010 0.00003 0.00054 0.00057 2.04427 R10 4.41333 -0.00670 0.00000 0.00000 0.00000 4.41333 R11 2.04979 0.00008 0.00007 -0.00130 -0.00123 2.04856 R12 2.06204 -0.00031 -0.00004 -0.00109 -0.00112 2.06092 R13 2.56360 0.00083 0.00000 0.00002 0.00003 2.56363 R14 2.56333 0.00075 -0.00002 -0.00015 -0.00016 2.56317 R15 2.05933 -0.00029 -0.00004 -0.00081 -0.00084 2.05849 R16 2.72892 0.00018 -0.00007 0.00008 0.00003 2.72894 R17 2.05914 0.00031 -0.00001 0.00049 0.00048 2.05962 R18 2.05418 0.00025 -0.00001 0.00014 0.00013 2.05430 R19 2.76939 0.00037 0.00052 -0.00276 -0.00223 2.76716 R20 2.70384 -0.00073 0.00010 -0.00081 -0.00071 2.70313 R21 4.54770 -0.00180 -0.00055 -0.00095 -0.00136 4.54634 A1 2.14431 0.00090 0.00053 0.00067 0.00116 2.14547 A2 2.14159 -0.00099 -0.00081 -0.00565 -0.00639 2.13519 A3 1.97501 0.00011 0.00017 0.00610 0.00624 1.98125 A4 2.10675 -0.00096 -0.00036 -0.00344 -0.00387 2.10288 A5 2.09783 0.00095 0.00026 0.00210 0.00245 2.10028 A6 2.06872 0.00000 0.00010 0.00121 0.00130 2.07002 A7 2.12334 -0.00087 -0.00015 -0.00252 -0.00270 2.12064 A8 2.05105 0.00037 -0.00003 -0.00064 -0.00070 2.05036 A9 2.10184 0.00052 0.00021 0.00248 0.00273 2.10457 A10 2.11722 0.00031 -0.00007 0.00237 0.00223 2.11945 A11 2.13816 -0.00019 -0.00038 0.00270 0.00225 2.14040 A12 1.94345 0.00009 0.00009 0.00371 0.00372 1.94717 A13 2.04883 -0.00025 0.00012 0.00130 0.00143 2.05026 A14 2.12138 -0.00014 -0.00012 -0.00206 -0.00220 2.11918 A15 2.11290 0.00040 0.00000 0.00075 0.00077 2.11366 A16 2.12164 -0.00021 -0.00005 -0.00122 -0.00131 2.12033 A17 2.04715 -0.00022 0.00004 0.00036 0.00041 2.04756 A18 2.11413 0.00043 0.00001 0.00096 0.00099 2.11512 A19 2.10792 0.00000 0.00008 0.00181 0.00188 2.10979 A20 2.11706 0.00025 -0.00006 -0.00071 -0.00076 2.11630 A21 2.05820 -0.00025 -0.00003 -0.00109 -0.00111 2.05709 A22 2.09515 0.00000 0.00003 0.00105 0.00107 2.09621 A23 2.12382 0.00026 -0.00003 -0.00030 -0.00032 2.12350 A24 2.06421 -0.00026 -0.00001 -0.00075 -0.00075 2.06346 A25 2.22730 0.00014 -0.00019 -0.00297 -0.00316 2.22414 A26 2.60212 0.00042 -0.00018 -0.00260 -0.00296 2.59916 A27 0.96597 -0.00127 0.00022 0.00044 0.00059 0.96656 D1 -0.48184 0.00077 -0.00117 0.00378 0.00259 -0.47925 D2 2.81257 0.00083 -0.00120 0.00458 0.00337 2.81594 D3 2.90048 0.00065 -0.00054 -0.00297 -0.00363 2.89685 D4 -0.08829 0.00072 -0.00057 -0.00217 -0.00285 -0.09114 D5 -1.82377 0.00209 -0.00021 0.01162 0.01147 -1.81230 D6 1.53741 0.00187 0.00031 0.00597 0.00624 1.54364 D7 -0.00405 0.00061 0.00068 0.00810 0.00877 0.00472 D8 -3.01967 0.00038 0.00039 0.01405 0.01444 -3.00523 D9 2.98722 0.00063 0.00073 0.00740 0.00811 2.99533 D10 -0.02839 0.00040 0.00044 0.01335 0.01378 -0.01461 D11 -0.12977 -0.00016 -0.00003 -0.00338 -0.00342 -0.13319 D12 3.02462 -0.00032 -0.00019 -0.00239 -0.00258 3.02204 D13 -3.12183 -0.00001 -0.00002 -0.00219 -0.00220 -3.12404 D14 0.03255 -0.00016 -0.00018 -0.00119 -0.00136 0.03120 D15 -3.05832 0.00080 -0.00111 0.03201 0.03093 -3.02739 D16 0.55036 0.00022 -0.00016 0.00809 0.00793 0.55829 D17 -0.04632 0.00102 -0.00083 0.02565 0.02482 -0.02150 D18 -2.72082 0.00045 0.00012 0.00173 0.00183 -2.71900 D19 0.00521 -0.00036 -0.00039 -0.01590 -0.01628 -0.01107 D20 -3.11170 -0.00028 -0.00052 -0.02038 -0.02090 -3.13260 D21 -3.01204 -0.00049 -0.00064 -0.00965 -0.01025 -3.02229 D22 0.15423 -0.00041 -0.00077 -0.01413 -0.01487 0.13937 D23 -0.01220 -0.00015 -0.00016 -0.00925 -0.00942 -0.02163 D24 3.13364 -0.00008 -0.00009 -0.00737 -0.00745 3.12619 D25 -3.14053 -0.00030 -0.00033 -0.00822 -0.00855 3.13410 D26 0.00531 -0.00023 -0.00025 -0.00633 -0.00658 -0.00127 D27 0.01559 0.00006 0.00005 0.00589 0.00595 0.02154 D28 -3.12346 0.00010 0.00002 0.00212 0.00215 -3.12130 D29 3.13156 -0.00003 0.00018 0.01053 0.01074 -3.14089 D30 -0.00749 0.00001 0.00016 0.00676 0.00694 -0.00055 D31 -0.01236 0.00020 0.00024 0.00703 0.00727 -0.00509 D32 3.12513 0.00014 0.00016 0.00521 0.00537 3.13050 D33 3.12677 0.00016 0.00026 0.01067 0.01095 3.13772 D34 -0.01893 0.00010 0.00018 0.00885 0.00905 -0.00989 D35 -1.76621 0.00070 0.00308 0.06773 0.07081 -1.69539 D36 -0.05606 0.00112 -0.00150 -0.04264 -0.04412 -0.10017 Item Value Threshold Converged? Maximum Force 0.003062 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.065729 0.001800 NO RMS Displacement 0.015288 0.001200 NO Predicted change in Energy=-8.762630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124938 0.310018 -0.117839 2 6 0 -0.943773 -0.554578 -0.001084 3 6 0 -0.723481 -1.979775 0.160768 4 6 0 0.550796 -2.512769 0.208487 5 1 0 -2.442665 0.991833 -0.364328 6 1 0 1.099854 0.105018 0.313998 7 6 0 -2.300467 -0.080881 -0.228485 8 6 0 -1.890978 -2.852012 0.102831 9 1 0 0.714941 -3.581909 0.224037 10 6 0 -3.138959 -2.353875 -0.081946 11 6 0 -3.353086 -0.936269 -0.255014 12 1 0 -1.723691 -3.920466 0.233232 13 1 0 -4.010870 -3.007395 -0.105939 14 1 0 -4.370073 -0.585098 -0.410524 15 16 0 1.323201 -1.857108 -1.895736 16 8 0 0.887329 -0.462609 -1.797662 17 8 0 2.660865 -2.357606 -1.816320 18 1 0 0.008986 1.332269 -0.457927 19 1 0 1.394667 -1.974006 0.624156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379602 0.000000 3 C 2.457762 1.451176 0.000000 4 C 2.873320 2.472280 1.382079 0.000000 5 H 2.667998 2.184035 3.473006 4.644476 0.000000 6 H 1.085803 2.170426 2.773876 2.676827 3.714297 7 C 2.459194 1.454895 2.498839 3.772893 1.090591 8 C 3.756467 2.487207 1.458493 2.467490 3.911232 9 H 3.951213 3.459298 2.154042 1.081779 5.588897 10 C 4.213152 2.839516 2.456297 3.704577 3.429042 11 C 3.697121 2.452541 2.859475 4.235620 2.135040 12 H 4.630085 3.463002 2.184480 2.674979 5.000469 13 H 5.301913 3.928663 3.454571 4.599164 4.303470 14 H 4.592605 3.450812 3.945773 5.321093 2.490732 15 S 3.048473 3.228849 2.903991 2.335434 4.964214 16 O 1.999999 2.566921 2.954987 2.888086 3.906239 17 O 4.053638 4.420340 3.937694 2.928534 6.274794 18 H 1.083559 2.162555 3.448032 3.939794 2.476943 19 H 2.716529 2.806064 2.168251 1.084050 4.949587 6 7 8 9 10 6 H 0.000000 7 C 3.448336 0.000000 8 C 4.211138 2.820747 0.000000 9 H 3.708056 4.642699 2.708921 0.000000 10 C 4.916346 2.427148 1.356370 4.056383 0.000000 11 C 4.608332 1.356613 2.436367 4.876243 1.444095 12 H 4.917667 3.910021 1.089305 2.462038 2.134603 13 H 5.998579 3.391899 2.135807 4.772027 1.089904 14 H 5.560691 2.137906 3.398285 5.936405 2.179949 15 S 2.963569 4.366426 3.913445 2.799706 4.842260 16 O 2.196923 3.573525 4.127966 3.721158 4.767763 17 O 3.611029 5.685025 4.964559 3.073857 6.053596 18 H 1.814388 2.717206 4.629526 5.011247 4.861952 19 H 2.122604 4.238505 3.440658 1.790942 4.603981 11 12 13 14 15 11 C 0.000000 12 H 3.434930 0.000000 13 H 2.178179 2.485946 0.000000 14 H 1.087091 4.306094 2.467655 0.000000 15 S 5.040593 4.251294 5.742721 6.019737 0.000000 16 O 4.537096 4.785262 5.773233 5.438697 1.464319 17 O 6.373812 5.086013 6.918069 7.385941 1.430437 18 H 4.060907 5.574145 5.925860 4.780659 3.737189 19 H 4.938723 3.696712 5.551644 6.019289 2.523613 16 17 18 19 16 O 0.000000 17 O 2.595533 0.000000 18 H 2.405819 4.742665 0.000000 19 H 2.899467 2.776028 3.744658 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 0.095868 1.720193 0.843647 2 6 0 -0.872803 0.792924 0.519379 3 6 0 -0.595385 -0.627844 0.621205 4 6 0 0.633603 -1.095010 1.047217 5 1 0 -2.297153 2.288992 -0.189858 6 1 0 0.888735 1.520211 1.558026 7 6 0 -2.115159 1.216815 -0.107987 8 6 0 -1.598930 -1.548537 0.099263 9 1 0 0.875440 -2.149154 1.023929 10 6 0 -2.755152 -1.099391 -0.449518 11 6 0 -3.022430 0.315410 -0.560455 12 1 0 -1.391920 -2.614563 0.184818 13 1 0 -3.510768 -1.791219 -0.821418 14 1 0 -3.958280 0.627620 -1.017048 15 16 0 1.994445 -0.170438 -0.610350 16 8 0 1.431549 1.179707 -0.543374 17 8 0 3.269826 -0.605530 -0.130511 18 1 0 0.010011 2.766305 0.574614 19 1 0 1.244137 -0.561955 1.767123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0567318 0.6882942 0.5896397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7015861720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000198 -0.000516 -0.000879 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.415707752825E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004819665 -0.002032348 -0.003488588 2 6 -0.001799166 -0.000292187 -0.000886011 3 6 0.001301050 -0.001188493 -0.000563225 4 6 -0.000657218 0.002349078 -0.005764796 5 1 0.000451650 -0.000091968 -0.000049140 6 1 0.000229007 0.000489415 -0.000041504 7 6 0.000759136 -0.000613196 0.000397397 8 6 0.001319795 0.000213446 0.000223509 9 1 -0.000145609 -0.000055773 0.000310377 10 6 -0.000382965 0.000006051 -0.000013080 11 6 -0.000191962 -0.000106874 -0.000191137 12 1 0.000302903 0.000206741 -0.000001483 13 1 -0.000334853 0.000029632 -0.000056239 14 1 -0.000343429 -0.000129717 0.000156753 15 16 -0.002062592 -0.002629970 0.005784036 16 8 -0.002868196 0.003985366 0.004523436 17 8 0.000116822 -0.000201170 -0.000083484 18 1 -0.000513540 -0.000066317 -0.000617350 19 1 -0.000000496 0.000128283 0.000360532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005784036 RMS 0.001779588 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 0.006093339 RMS 0.001041020 Search for a local minimum. Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -7.46D-05 DEPred=-8.76D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D+00 3.2018D-01 Trust test= 8.52D-01 RLast= 1.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00365 0.01150 0.01191 0.01542 0.01900 Eigenvalues --- 0.02112 0.02123 0.02151 0.02158 0.02166 Eigenvalues --- 0.02199 0.02752 0.03021 0.04425 0.07222 Eigenvalues --- 0.07631 0.12029 0.13985 0.15781 0.15976 Eigenvalues --- 0.16000 0.16011 0.16056 0.16196 0.20854 Eigenvalues --- 0.21995 0.22888 0.23439 0.23925 0.27136 Eigenvalues --- 0.30540 0.31184 0.33465 0.34120 0.34448 Eigenvalues --- 0.35027 0.35067 0.35216 0.35234 0.37583 Eigenvalues --- 0.39137 0.41949 0.42767 0.44592 0.46383 Eigenvalues --- 0.48196 0.55496 0.58133 0.787361000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-4.65086394D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85250 0.30939 -0.16190 Iteration 1 RMS(Cart)= 0.00759386 RMS(Int)= 0.00004768 Iteration 2 RMS(Cart)= 0.00011799 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000632 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60707 0.00208 0.00045 0.00168 0.00213 2.60920 R2 2.05187 0.00010 0.00040 -0.00180 -0.00140 2.05047 R3 3.77945 -0.00460 0.00000 0.00000 0.00000 3.77945 R4 2.04763 0.00105 -0.00097 0.00092 -0.00005 2.04758 R5 2.74232 0.00005 -0.00059 -0.00055 -0.00114 2.74118 R6 2.74935 -0.00082 -0.00008 -0.00073 -0.00081 2.74854 R7 2.61175 -0.00286 0.00094 -0.00755 -0.00661 2.60514 R8 2.75615 -0.00105 -0.00015 -0.00125 -0.00140 2.75476 R9 2.04427 0.00004 0.00000 0.00000 0.00000 2.04426 R10 4.41333 -0.00609 0.00000 0.00000 0.00000 4.41333 R11 2.04856 0.00020 0.00041 -0.00064 -0.00024 2.04832 R12 2.06092 -0.00014 0.00005 -0.00081 -0.00076 2.06016 R13 2.56363 0.00061 0.00001 0.00084 0.00085 2.56447 R14 2.56317 0.00052 -0.00004 0.00062 0.00058 2.56375 R15 2.05849 -0.00016 0.00001 -0.00060 -0.00059 2.05790 R16 2.72894 -0.00012 -0.00021 -0.00029 -0.00050 2.72845 R17 2.05962 0.00025 -0.00010 0.00067 0.00058 2.06020 R18 2.05430 0.00026 -0.00006 0.00046 0.00040 2.05470 R19 2.76716 0.00107 0.00192 0.00034 0.00227 2.76943 R20 2.70313 0.00017 0.00041 -0.00005 0.00037 2.70350 R21 4.54634 -0.00168 -0.00150 -0.01204 -0.01354 4.53280 A1 2.14547 0.00103 0.00144 0.00400 0.00544 2.15091 A2 2.13519 -0.00074 -0.00155 -0.00985 -0.01140 2.12379 A3 1.98125 -0.00028 -0.00041 0.00739 0.00698 1.98823 A4 2.10288 0.00066 -0.00052 0.00022 -0.00031 2.10257 A5 2.10028 -0.00009 0.00045 0.00095 0.00140 2.10168 A6 2.07002 -0.00055 0.00011 -0.00061 -0.00052 2.06951 A7 2.12064 0.00042 -0.00007 -0.00105 -0.00111 2.11953 A8 2.05036 0.00053 0.00001 0.00126 0.00127 2.05162 A9 2.10457 -0.00090 0.00024 -0.00026 -0.00001 2.10456 A10 2.11945 -0.00015 -0.00055 -0.00261 -0.00319 2.11626 A11 2.14040 -0.00022 -0.00149 -0.00230 -0.00382 2.13658 A12 1.94717 0.00015 -0.00028 0.00055 0.00024 1.94741 A13 2.05026 -0.00068 0.00014 -0.00117 -0.00102 2.04924 A14 2.11918 0.00048 -0.00003 0.00002 -0.00001 2.11916 A15 2.11366 0.00020 -0.00010 0.00113 0.00103 2.11469 A16 2.12033 0.00014 0.00003 -0.00058 -0.00056 2.11977 A17 2.04756 -0.00041 0.00007 -0.00092 -0.00084 2.04672 A18 2.11512 0.00027 -0.00010 0.00153 0.00142 2.11654 A19 2.10979 -0.00040 -0.00002 -0.00021 -0.00024 2.10955 A20 2.11630 0.00044 -0.00006 0.00070 0.00065 2.11695 A21 2.05709 -0.00004 0.00008 -0.00049 -0.00041 2.05668 A22 2.09621 -0.00020 -0.00006 0.00002 -0.00004 2.09617 A23 2.12350 0.00035 -0.00003 0.00065 0.00062 2.12412 A24 2.06346 -0.00015 0.00009 -0.00067 -0.00057 2.06288 A25 2.22414 0.00043 -0.00013 -0.00045 -0.00057 2.22357 A26 2.59916 -0.00087 -0.00013 -0.00538 -0.00551 2.59365 A27 0.96656 -0.00145 0.00059 0.00538 0.00597 0.97253 D1 -0.47925 0.00040 -0.00397 0.00194 -0.00203 -0.48128 D2 2.81594 0.00032 -0.00419 -0.00225 -0.00644 2.80950 D3 2.89685 0.00041 -0.00112 -0.00737 -0.00849 2.88836 D4 -0.09114 0.00033 -0.00134 -0.01155 -0.01290 -0.10403 D5 -1.81230 0.00117 -0.00233 0.01132 0.00899 -1.80331 D6 1.54364 0.00100 0.00003 0.00298 0.00301 1.54665 D7 0.00472 0.00026 0.00079 0.00157 0.00236 0.00708 D8 -3.00523 0.00000 -0.00092 0.00196 0.00105 -3.00418 D9 2.99533 0.00038 0.00104 0.00582 0.00685 3.00218 D10 -0.01461 0.00011 -0.00067 0.00621 0.00554 -0.00907 D11 -0.13319 0.00013 0.00042 0.00357 0.00399 -0.12920 D12 3.02204 0.00006 -0.00019 0.00519 0.00500 3.02704 D13 -3.12404 -0.00006 0.00026 -0.00061 -0.00035 -3.12438 D14 0.03120 -0.00012 -0.00036 0.00101 0.00066 0.03185 D15 -3.02739 -0.00049 -0.00795 -0.01163 -0.01957 -3.04697 D16 0.55829 0.00007 -0.00165 0.00032 -0.00133 0.55695 D17 -0.02150 -0.00011 -0.00621 -0.01193 -0.01813 -0.03963 D18 -2.71900 0.00046 0.00009 0.00003 0.00011 -2.71889 D19 -0.01107 -0.00002 0.00122 -0.00870 -0.00748 -0.01855 D20 -3.13260 0.00006 0.00149 -0.01027 -0.00878 -3.14138 D21 -3.02229 -0.00039 -0.00045 -0.00824 -0.00869 -3.03098 D22 0.13937 -0.00031 -0.00017 -0.00981 -0.00999 0.12937 D23 -0.02163 0.00004 0.00088 -0.00613 -0.00525 -0.02688 D24 3.12619 -0.00004 0.00084 -0.00742 -0.00658 3.11960 D25 3.13410 -0.00003 0.00025 -0.00444 -0.00419 3.12991 D26 -0.00127 -0.00011 0.00020 -0.00572 -0.00552 -0.00679 D27 0.02154 -0.00006 -0.00074 0.00386 0.00312 0.02466 D28 -3.12130 0.00003 -0.00024 0.00207 0.00182 -3.11948 D29 -3.14089 -0.00016 -0.00102 0.00546 0.00444 -3.13645 D30 -0.00055 -0.00006 -0.00053 0.00367 0.00314 0.00260 D31 -0.00509 0.00005 -0.00034 0.00375 0.00341 -0.00168 D32 3.13050 0.00013 -0.00029 0.00499 0.00470 3.13520 D33 3.13772 -0.00004 -0.00082 0.00548 0.00466 -3.14081 D34 -0.00989 0.00004 -0.00077 0.00672 0.00595 -0.00393 D35 -1.69539 -0.00016 -0.00100 -0.00644 -0.00744 -1.70284 D36 -0.10017 0.00036 0.00191 0.01940 0.02132 -0.07886 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.033116 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-5.285154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129076 0.308351 -0.118587 2 6 0 -0.941572 -0.555954 -0.004104 3 6 0 -0.722639 -1.980841 0.156911 4 6 0 0.548575 -2.511715 0.208655 5 1 0 -2.438919 0.991183 -0.362366 6 1 0 1.103927 0.108139 0.313781 7 6 0 -2.298188 -0.081436 -0.227474 8 6 0 -1.888825 -2.853354 0.095448 9 1 0 0.709347 -3.580974 0.241561 10 6 0 -3.137652 -2.354367 -0.083504 11 6 0 -3.351908 -0.936288 -0.250220 12 1 0 -1.719253 -3.922163 0.217093 13 1 0 -4.010184 -3.007522 -0.108675 14 1 0 -4.370182 -0.584319 -0.396722 15 16 0 1.319989 -1.855593 -1.895787 16 8 0 0.887942 -0.458302 -1.802739 17 8 0 2.656141 -2.359568 -1.809697 18 1 0 0.003663 1.326767 -0.466652 19 1 0 1.388197 -1.969263 0.627787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380731 0.000000 3 C 2.457990 1.450572 0.000000 4 C 2.869815 2.467956 1.378582 0.000000 5 H 2.668386 2.182666 3.471050 4.639125 0.000000 6 H 1.085064 2.173969 2.779350 2.680131 3.713314 7 C 2.460772 1.454465 2.497568 3.768359 1.090189 8 C 3.756875 2.487015 1.457754 2.463829 3.910583 9 H 3.948831 3.454943 2.148994 1.081778 5.583988 10 C 4.214595 2.839606 2.455527 3.701133 3.429096 11 C 3.699149 2.452539 2.858304 4.231584 2.135713 12 H 4.628849 3.461947 2.183024 2.670670 4.999466 13 H 5.303639 3.929058 3.454355 4.596609 4.303821 14 H 4.595382 3.451133 3.944788 5.317472 2.492622 15 S 3.042920 3.222140 2.898548 2.335434 4.958316 16 O 2.000000 2.567440 2.958432 2.894370 3.904316 17 O 4.045207 4.410979 3.927739 2.922110 6.267530 18 H 1.083535 2.156863 3.443343 3.935341 2.467731 19 H 2.707394 2.797240 2.162749 1.083924 4.938771 6 7 8 9 10 6 H 0.000000 7 C 3.450114 0.000000 8 C 4.216002 2.820529 0.000000 9 H 3.710857 4.638106 2.702088 0.000000 10 C 4.920647 2.427271 1.356680 4.050881 0.000000 11 C 4.611225 1.357061 2.436235 4.871346 1.443831 12 H 4.921690 3.909475 1.088993 2.452572 2.135462 13 H 6.003328 3.392201 2.136726 4.767126 1.090210 14 H 5.563289 2.138854 3.398217 5.932028 2.179519 15 S 2.963970 4.361434 3.906025 2.813908 4.837738 16 O 2.201627 3.574201 4.129143 3.736594 4.770350 17 O 3.606675 5.677913 4.952789 3.080503 6.045478 18 H 1.817886 2.709014 4.622864 5.008540 4.854422 19 H 2.120143 4.229042 3.435677 1.790982 4.597559 11 12 13 14 15 11 C 0.000000 12 H 3.435025 0.000000 13 H 2.177929 2.488184 0.000000 14 H 1.087302 4.306436 2.466674 0.000000 15 S 5.037820 4.239335 5.738594 6.020081 0.000000 16 O 4.540387 4.782836 5.775813 5.444321 1.465518 17 O 6.368230 5.068890 6.910370 7.383578 1.430631 18 H 4.053161 5.566615 5.918207 4.773642 3.728612 19 H 4.930165 3.693065 5.546429 6.010542 2.527053 16 17 18 19 16 O 0.000000 17 O 2.596418 0.000000 18 H 2.398655 4.735871 0.000000 19 H 2.905290 2.775130 3.738789 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 0.101376 1.718717 0.844448 2 6 0 -0.869016 0.792437 0.517703 3 6 0 -0.593484 -0.628157 0.618468 4 6 0 0.630897 -1.094520 1.047288 5 1 0 -2.292801 2.289533 -0.186266 6 1 0 0.893584 1.523038 1.559625 7 6 0 -2.112529 1.217379 -0.105651 8 6 0 -1.595262 -1.548122 0.093917 9 1 0 0.863221 -2.151026 1.039247 10 6 0 -2.754073 -1.098186 -0.449492 11 6 0 -3.022748 0.316526 -0.554627 12 1 0 -1.383837 -2.613529 0.172110 13 1 0 -3.510401 -1.789141 -0.822462 14 1 0 -3.962714 0.628976 -1.003032 15 16 0 1.991149 -0.170582 -0.611117 16 8 0 1.434102 1.183444 -0.547429 17 8 0 3.263023 -0.610658 -0.125963 18 1 0 0.010169 2.761427 0.564295 19 1 0 1.236419 -0.558683 1.769169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0562220 0.6897708 0.5906009 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7942190752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 -0.000109 0.000331 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.419374156075E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003098773 -0.002234648 -0.004718296 2 6 -0.001176414 0.000080972 -0.000545133 3 6 -0.001645970 0.000325751 -0.000728222 4 6 0.002241531 0.001069354 -0.004535886 5 1 0.000247047 0.000089243 -0.000048626 6 1 0.000164220 0.000392636 -0.000057536 7 6 0.000476412 -0.000792699 0.000319936 8 6 0.000333767 0.000176819 0.000110345 9 1 0.000478932 -0.000181034 -0.000501139 10 6 -0.000244249 -0.000317947 -0.000006618 11 6 -0.000010448 0.000281373 -0.000088491 12 1 0.000119586 0.000033008 0.000116727 13 1 -0.000152852 0.000066234 -0.000040833 14 1 -0.000171362 -0.000089579 0.000026088 15 16 -0.001933958 -0.002516251 0.005801318 16 8 -0.002732314 0.003165137 0.005208904 17 8 0.000092473 -0.000041868 -0.000219919 18 1 0.000175096 0.000491916 -0.000210448 19 1 0.000639729 0.000001583 0.000117830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005801318 RMS 0.001675426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006355040 RMS 0.000974703 Search for a local minimum. Step number 17 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.67D-05 DEPred=-5.29D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 5.0454D+00 1.5988D-01 Trust test= 6.94D-01 RLast= 5.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.00967 0.01393 0.01669 0.01937 Eigenvalues --- 0.02121 0.02138 0.02156 0.02160 0.02167 Eigenvalues --- 0.02338 0.02819 0.03417 0.04364 0.07576 Eigenvalues --- 0.08257 0.11996 0.13719 0.15586 0.16000 Eigenvalues --- 0.16006 0.16027 0.16092 0.16271 0.20563 Eigenvalues --- 0.21994 0.22716 0.23136 0.23932 0.27415 Eigenvalues --- 0.30489 0.31652 0.33417 0.34203 0.34444 Eigenvalues --- 0.35025 0.35069 0.35230 0.35257 0.38736 Eigenvalues --- 0.40630 0.41466 0.43481 0.44780 0.46346 Eigenvalues --- 0.48945 0.52758 0.61477 0.787081000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.06518853D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81938 0.20273 -0.07777 0.05567 Iteration 1 RMS(Cart)= 0.00533803 RMS(Int)= 0.00003197 Iteration 2 RMS(Cart)= 0.00004558 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60920 0.00139 -0.00041 0.00409 0.00367 2.61288 R2 2.05047 0.00005 0.00019 -0.00026 -0.00006 2.05041 R3 3.77945 -0.00478 0.00000 0.00000 0.00000 3.77945 R4 2.04758 0.00078 0.00034 0.00096 0.00130 2.04889 R5 2.74118 0.00051 0.00031 0.00106 0.00137 2.74256 R6 2.74854 -0.00063 0.00011 -0.00127 -0.00116 2.74738 R7 2.60514 0.00154 0.00090 0.00175 0.00265 2.60779 R8 2.75476 -0.00016 0.00026 -0.00110 -0.00084 2.75392 R9 2.04426 0.00023 -0.00001 0.00074 0.00072 2.04499 R10 4.41333 -0.00636 0.00000 0.00000 0.00000 4.41333 R11 2.04832 0.00054 -0.00006 0.00103 0.00097 2.04929 R12 2.06016 0.00006 0.00015 -0.00018 -0.00003 2.06013 R13 2.56447 0.00016 -0.00016 0.00028 0.00012 2.56459 R14 2.56375 0.00022 -0.00009 0.00032 0.00023 2.56398 R15 2.05790 0.00000 0.00013 -0.00039 -0.00026 2.05764 R16 2.72845 0.00007 0.00016 -0.00061 -0.00045 2.72800 R17 2.06020 0.00008 -0.00008 0.00021 0.00012 2.06032 R18 2.05470 0.00013 -0.00005 0.00029 0.00024 2.05494 R19 2.76943 0.00082 -0.00101 0.00334 0.00233 2.77176 R20 2.70350 0.00009 -0.00019 0.00008 -0.00011 2.70340 R21 4.53280 -0.00124 0.00300 -0.01190 -0.00891 4.52389 A1 2.15091 0.00054 -0.00151 0.00467 0.00316 2.15407 A2 2.12379 -0.00009 0.00277 -0.00434 -0.00157 2.12222 A3 1.98823 -0.00046 -0.00130 0.00010 -0.00120 1.98703 A4 2.10257 0.00064 0.00035 0.00177 0.00212 2.10468 A5 2.10168 -0.00026 -0.00048 0.00022 -0.00026 2.10142 A6 2.06951 -0.00038 0.00002 -0.00156 -0.00154 2.06797 A7 2.11953 0.00029 0.00030 0.00078 0.00108 2.12061 A8 2.05162 0.00011 -0.00021 0.00076 0.00055 2.05217 A9 2.10456 -0.00038 -0.00016 -0.00121 -0.00137 2.10319 A10 2.11626 0.00045 0.00070 0.00252 0.00319 2.11945 A11 2.13658 0.00030 0.00114 0.00154 0.00265 2.13923 A12 1.94741 -0.00047 -0.00005 0.00046 0.00038 1.94779 A13 2.04924 -0.00049 0.00009 -0.00180 -0.00171 2.04753 A14 2.11916 0.00047 0.00008 0.00125 0.00133 2.12050 A15 2.11469 0.00002 -0.00017 0.00057 0.00040 2.11509 A16 2.11977 0.00015 0.00013 0.00030 0.00043 2.12020 A17 2.04672 -0.00021 0.00012 -0.00109 -0.00097 2.04574 A18 2.11654 0.00006 -0.00025 0.00079 0.00054 2.11708 A19 2.10955 -0.00028 0.00000 -0.00067 -0.00067 2.10888 A20 2.11695 0.00029 -0.00008 0.00119 0.00112 2.11807 A21 2.05668 -0.00001 0.00008 -0.00052 -0.00044 2.05624 A22 2.09617 -0.00007 0.00000 -0.00009 -0.00009 2.09607 A23 2.12412 0.00018 -0.00009 0.00089 0.00079 2.12492 A24 2.06288 -0.00011 0.00009 -0.00079 -0.00069 2.06219 A25 2.22357 0.00009 0.00024 0.00075 0.00098 2.22456 A26 2.59365 0.00061 0.00112 -0.00268 -0.00155 2.59210 A27 0.97253 -0.00176 -0.00130 0.00531 0.00401 0.97654 D1 -0.48128 0.00022 0.00166 -0.00586 -0.00420 -0.48548 D2 2.80950 0.00021 0.00251 -0.00903 -0.00652 2.80299 D3 2.88836 0.00034 0.00202 -0.00822 -0.00619 2.88218 D4 -0.10403 0.00032 0.00287 -0.01138 -0.00851 -0.11254 D5 -1.80331 0.00058 -0.00115 0.00406 0.00290 -1.80040 D6 1.54665 0.00056 -0.00073 0.00127 0.00055 1.54720 D7 0.00708 0.00019 -0.00095 -0.00015 -0.00110 0.00598 D8 -3.00418 0.00006 -0.00029 -0.00289 -0.00318 -3.00737 D9 3.00218 0.00022 -0.00183 0.00310 0.00128 3.00346 D10 -0.00907 0.00008 -0.00116 0.00036 -0.00081 -0.00988 D11 -0.12920 0.00007 -0.00077 0.00562 0.00485 -0.12435 D12 3.02704 -0.00001 -0.00076 0.00398 0.00322 3.03026 D13 -3.12438 -0.00003 0.00004 0.00224 0.00228 -3.12211 D14 0.03185 -0.00011 0.00004 0.00060 0.00064 0.03249 D15 -3.04697 0.00045 0.00538 0.01388 0.01927 -3.02770 D16 0.55695 -0.00019 0.00058 0.00183 0.00241 0.55936 D17 -0.03963 0.00063 0.00470 0.01686 0.02156 -0.01806 D18 -2.71889 -0.00001 -0.00010 0.00481 0.00470 -2.71419 D19 -0.01855 0.00000 0.00140 -0.00070 0.00070 -0.01785 D20 -3.14138 0.00008 0.00167 -0.00076 0.00091 -3.14047 D21 -3.03098 -0.00019 0.00202 -0.00357 -0.00155 -3.03254 D22 0.12937 -0.00011 0.00229 -0.00363 -0.00134 0.12803 D23 -0.02688 0.00005 0.00091 -0.00122 -0.00030 -0.02718 D24 3.11960 0.00003 0.00111 -0.00237 -0.00126 3.11834 D25 3.12991 -0.00003 0.00092 -0.00290 -0.00199 3.12792 D26 -0.00679 -0.00005 0.00112 -0.00406 -0.00294 -0.00974 D27 0.02466 -0.00006 -0.00048 0.00012 -0.00036 0.02429 D28 -3.11948 0.00000 -0.00031 -0.00004 -0.00035 -3.11983 D29 -3.13645 -0.00014 -0.00076 0.00016 -0.00060 -3.13705 D30 0.00260 -0.00008 -0.00059 0.00000 -0.00058 0.00201 D31 -0.00168 0.00002 -0.00071 0.00084 0.00013 -0.00154 D32 3.13520 0.00005 -0.00090 0.00196 0.00106 3.13626 D33 -3.14081 -0.00004 -0.00088 0.00099 0.00012 -3.14069 D34 -0.00393 -0.00001 -0.00107 0.00212 0.00105 -0.00289 D35 -1.70284 -0.00048 -0.00034 -0.01784 -0.01818 -1.72101 D36 -0.07886 -0.00033 -0.00325 0.01571 0.01246 -0.06640 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.028175 0.001800 NO RMS Displacement 0.005324 0.001200 NO Predicted change in Energy=-2.416401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129259 0.311156 -0.118443 2 6 0 -0.941813 -0.555924 -0.005452 3 6 0 -0.723971 -1.981575 0.156823 4 6 0 0.547517 -2.515231 0.210513 5 1 0 -2.437609 0.989653 -0.366756 6 1 0 1.103623 0.117349 0.317844 7 6 0 -2.298238 -0.082738 -0.228807 8 6 0 -1.890225 -2.853404 0.097467 9 1 0 0.710414 -3.584941 0.226652 10 6 0 -3.139269 -2.354646 -0.081540 11 6 0 -3.352657 -0.936872 -0.249904 12 1 0 -1.720059 -3.921759 0.221019 13 1 0 -4.012566 -3.006929 -0.105583 14 1 0 -4.371247 -0.585004 -0.395378 15 16 0 1.322217 -1.853057 -1.890824 16 8 0 0.893678 -0.453173 -1.801139 17 8 0 2.657123 -2.361143 -1.810691 18 1 0 0.002081 1.327848 -0.472996 19 1 0 1.389275 -1.976829 0.631903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382675 0.000000 3 C 2.461785 1.451299 0.000000 4 C 2.876041 2.470552 1.379983 0.000000 5 H 2.666614 2.180999 3.469710 4.639874 0.000000 6 H 1.085031 2.177528 2.787743 2.692816 3.710784 7 C 2.461723 1.453851 2.496520 3.769396 1.090173 8 C 3.760236 2.487668 1.457312 2.463681 3.909504 9 H 3.954289 3.458131 2.152468 1.082162 5.584720 10 C 4.217954 2.840775 2.455537 3.701819 3.428996 11 C 3.701161 2.452967 2.857765 4.232559 2.135993 12 H 4.631714 3.462051 2.181886 2.668394 4.998233 13 H 5.307030 3.930264 3.454716 4.597394 4.303646 14 H 4.597211 3.451653 3.944357 5.318563 2.493856 15 S 3.041102 3.219163 2.897630 2.335434 4.953794 16 O 2.000000 2.569840 2.964189 2.901492 3.903418 17 O 4.049072 4.412487 3.930265 2.925654 6.266505 18 H 1.084226 2.158270 3.446172 3.941312 2.465309 19 H 2.717634 2.803420 2.165995 1.084437 4.943924 6 7 8 9 10 6 H 0.000000 7 C 3.451308 0.000000 8 C 4.223396 2.819489 0.000000 9 H 3.724229 4.639489 2.704655 0.000000 10 C 4.926703 2.427053 1.356802 4.053229 0.000000 11 C 4.614342 1.357125 2.435666 4.873184 1.443594 12 H 4.929194 3.908289 1.088855 2.453707 2.135777 13 H 6.009642 3.391901 2.137552 4.769803 1.090275 14 H 5.565626 2.139481 3.397647 5.933786 2.178967 15 S 2.967912 4.359361 3.908169 2.803110 4.840450 16 O 2.204465 3.577398 4.137141 3.735438 4.778836 17 O 3.617589 5.678829 4.955983 3.072153 6.048815 18 H 1.817727 2.709400 4.624837 5.012657 4.856137 19 H 2.136777 4.233930 3.436441 1.791955 4.599941 11 12 13 14 15 11 C 0.000000 12 H 3.434632 0.000000 13 H 2.177486 2.489813 0.000000 14 H 1.087427 4.306121 2.465432 0.000000 15 S 5.038498 4.242034 5.742683 6.021615 0.000000 16 O 4.546609 4.790807 5.785137 5.450961 1.466754 17 O 6.370405 5.071794 6.914419 7.386187 1.430576 18 H 4.053762 5.568284 5.919685 4.773994 3.724399 19 H 4.934067 3.690465 5.548412 6.014657 2.526651 16 17 18 19 16 O 0.000000 17 O 2.598111 0.000000 18 H 2.393939 4.737861 0.000000 19 H 2.913218 2.778741 3.750467 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 0.102991 1.720214 0.845173 2 6 0 -0.868004 0.792423 0.516292 3 6 0 -0.594959 -0.629443 0.616344 4 6 0 0.629120 -1.100170 1.045761 5 1 0 -2.288342 2.290207 -0.188010 6 1 0 0.893125 1.529120 1.563827 7 6 0 -2.111208 1.217648 -0.106052 8 6 0 -1.598579 -1.547659 0.093481 9 1 0 0.868111 -2.155334 1.021561 10 6 0 -2.757472 -1.096501 -0.449046 11 6 0 -3.023660 0.318452 -0.554011 12 1 0 -1.388091 -2.613041 0.172602 13 1 0 -3.515725 -1.785789 -0.821380 14 1 0 -3.964230 0.631857 -1.000781 15 16 0 1.990818 -0.169979 -0.607954 16 8 0 1.439097 1.187570 -0.544472 17 8 0 3.263717 -0.615027 -0.130244 18 1 0 0.013105 2.762178 0.559205 19 1 0 1.237074 -0.569661 1.770300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0545506 0.6894270 0.5898354 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6882832416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000579 0.000009 0.000370 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.421078734053E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971908 -0.003283896 -0.005293292 2 6 0.000555883 0.000028644 -0.000158871 3 6 -0.000072567 0.000629306 -0.000283189 4 6 0.001892552 0.002006528 -0.005867565 5 1 0.000066081 0.000156106 0.000015818 6 1 -0.000119458 0.000085605 -0.000128113 7 6 0.000487016 -0.000453584 0.000016604 8 6 0.000275393 0.000139274 -0.000080277 9 1 0.000030805 0.000081984 0.000209211 10 6 -0.000213448 -0.000310154 0.000007134 11 6 -0.000104730 0.000267999 -0.000034955 12 1 0.000038302 -0.000082129 0.000114073 13 1 -0.000047007 0.000018118 -0.000000125 14 1 -0.000069953 -0.000013220 -0.000009472 15 16 -0.002187817 -0.001753023 0.005406100 16 8 -0.002709682 0.002293631 0.005840703 17 8 0.000040219 0.000013375 -0.000025854 18 1 0.000096919 0.000246230 0.000086324 19 1 0.000069585 -0.000070794 0.000185747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867565 RMS 0.001728953 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 0.006520331 RMS 0.000965746 Search for a local minimum. Step number 18 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.70D-05 DEPred=-2.42D-05 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 5.0454D+00 1.2688D-01 Trust test= 7.05D-01 RLast= 4.23D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00364 0.01194 0.01394 0.01675 0.01912 Eigenvalues --- 0.02119 0.02141 0.02149 0.02161 0.02171 Eigenvalues --- 0.02614 0.03008 0.03627 0.04661 0.07386 Eigenvalues --- 0.08365 0.12164 0.12218 0.15343 0.16000 Eigenvalues --- 0.16006 0.16014 0.16096 0.16260 0.19471 Eigenvalues --- 0.21994 0.22266 0.23127 0.23959 0.27627 Eigenvalues --- 0.30241 0.31372 0.33526 0.34230 0.34341 Eigenvalues --- 0.35037 0.35137 0.35230 0.35269 0.38074 Eigenvalues --- 0.40570 0.41595 0.44412 0.46264 0.46535 Eigenvalues --- 0.49012 0.57104 0.66941 0.790561000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.09174993D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74744 0.28838 -0.00302 -0.11775 0.08495 Iteration 1 RMS(Cart)= 0.00566582 RMS(Int)= 0.00001730 Iteration 2 RMS(Cart)= 0.00003987 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61288 -0.00092 -0.00089 -0.00071 -0.00160 2.61128 R2 2.05041 -0.00017 -0.00012 -0.00033 -0.00045 2.04996 R3 3.77945 -0.00491 0.00000 0.00000 0.00000 3.77945 R4 2.04889 0.00038 0.00018 0.00014 0.00032 2.04921 R5 2.74256 -0.00078 -0.00024 -0.00035 -0.00058 2.74198 R6 2.74738 -0.00042 0.00021 -0.00068 -0.00047 2.74691 R7 2.60779 -0.00021 -0.00136 0.00042 -0.00094 2.60685 R8 2.75392 -0.00005 0.00017 -0.00015 0.00002 2.75394 R9 2.04499 -0.00007 -0.00021 0.00023 0.00002 2.04501 R10 4.41333 -0.00652 0.00000 0.00000 0.00000 4.41333 R11 2.04929 0.00009 -0.00041 0.00064 0.00023 2.04952 R12 2.06013 0.00014 0.00001 0.00029 0.00030 2.06043 R13 2.56459 0.00013 -0.00001 0.00015 0.00015 2.56474 R14 2.56398 0.00020 -0.00001 0.00027 0.00026 2.56425 R15 2.05764 0.00010 0.00008 0.00006 0.00014 2.05777 R16 2.72800 0.00021 0.00020 0.00058 0.00078 2.72878 R17 2.06032 0.00003 0.00002 0.00009 0.00011 2.06043 R18 2.05494 0.00006 -0.00002 0.00022 0.00020 2.05514 R19 2.77176 -0.00007 -0.00142 0.00157 0.00016 2.77192 R20 2.70340 0.00003 -0.00015 -0.00004 -0.00019 2.70321 R21 4.52389 -0.00138 0.00261 0.00173 0.00433 4.52822 A1 2.15407 0.00009 -0.00141 0.00188 0.00047 2.15454 A2 2.12222 0.00011 0.00109 0.00043 0.00151 2.12373 A3 1.98703 -0.00025 0.00049 -0.00197 -0.00148 1.98555 A4 2.10468 -0.00002 -0.00010 -0.00032 -0.00041 2.10427 A5 2.10142 -0.00005 -0.00023 0.00134 0.00111 2.10253 A6 2.06797 0.00008 0.00026 -0.00081 -0.00055 2.06741 A7 2.12061 -0.00009 -0.00016 -0.00069 -0.00085 2.11976 A8 2.05217 0.00014 -0.00007 0.00072 0.00065 2.05282 A9 2.10319 -0.00002 0.00010 0.00035 0.00044 2.10363 A10 2.11945 0.00000 -0.00073 0.00058 -0.00015 2.11930 A11 2.13923 0.00002 -0.00012 0.00062 0.00050 2.13973 A12 1.94779 -0.00011 -0.00011 -0.00190 -0.00200 1.94579 A13 2.04753 -0.00017 0.00026 -0.00136 -0.00111 2.04642 A14 2.12050 0.00015 -0.00022 0.00083 0.00061 2.12111 A15 2.11509 0.00002 -0.00004 0.00055 0.00050 2.11559 A16 2.12020 0.00002 -0.00009 0.00007 -0.00001 2.12019 A17 2.04574 -0.00004 0.00016 -0.00061 -0.00045 2.04529 A18 2.11708 0.00002 -0.00008 0.00053 0.00045 2.11753 A19 2.10888 -0.00024 0.00009 -0.00063 -0.00054 2.10834 A20 2.11807 0.00016 -0.00020 0.00097 0.00077 2.11884 A21 2.05624 0.00008 0.00011 -0.00034 -0.00023 2.05601 A22 2.09607 -0.00015 0.00001 -0.00015 -0.00014 2.09593 A23 2.12492 0.00011 -0.00015 0.00071 0.00056 2.12548 A24 2.06219 0.00004 0.00014 -0.00055 -0.00041 2.06177 A25 2.22456 -0.00006 -0.00006 0.00066 0.00059 2.22515 A26 2.59210 0.00141 0.00039 0.00342 0.00383 2.59593 A27 0.97654 -0.00178 -0.00113 -0.00075 -0.00188 0.97466 D1 -0.48548 0.00040 0.00296 0.00126 0.00422 -0.48126 D2 2.80299 0.00032 0.00346 -0.00036 0.00310 2.80609 D3 2.88218 0.00072 0.00201 -0.00044 0.00158 2.88376 D4 -0.11254 0.00065 0.00252 -0.00206 0.00047 -0.11207 D5 -1.80040 0.00044 0.00030 0.00650 0.00679 -1.79361 D6 1.54720 0.00070 -0.00032 0.00452 0.00420 1.55139 D7 0.00598 0.00025 -0.00044 0.00031 -0.00013 0.00584 D8 -3.00737 0.00002 0.00068 -0.00306 -0.00238 -3.00974 D9 3.00346 0.00032 -0.00098 0.00208 0.00110 3.00456 D10 -0.00988 0.00009 0.00014 -0.00129 -0.00115 -0.01103 D11 -0.12435 0.00001 -0.00115 0.00263 0.00148 -0.12287 D12 3.03026 -0.00003 -0.00042 0.00155 0.00113 3.03139 D13 -3.12211 -0.00006 -0.00062 0.00100 0.00038 -3.12173 D14 0.03249 -0.00010 0.00011 -0.00007 0.00003 0.03253 D15 -3.02770 -0.00029 -0.00278 -0.00418 -0.00696 -3.03466 D16 0.55936 0.00001 -0.00014 -0.00179 -0.00193 0.55743 D17 -0.01806 -0.00004 -0.00394 -0.00069 -0.00464 -0.02270 D18 -2.71419 0.00026 -0.00131 0.00170 0.00039 -2.71380 D19 -0.01785 -0.00002 -0.00036 0.00193 0.00157 -0.01628 D20 -3.14047 0.00008 -0.00039 0.00239 0.00200 -3.13847 D21 -3.03254 -0.00024 0.00077 -0.00133 -0.00056 -3.03309 D22 0.12803 -0.00014 0.00074 -0.00086 -0.00013 0.12790 D23 -0.02718 0.00005 -0.00016 0.00090 0.00074 -0.02643 D24 3.11834 0.00003 -0.00002 -0.00002 -0.00005 3.11830 D25 3.12792 0.00000 0.00060 -0.00021 0.00040 3.12832 D26 -0.00974 -0.00001 0.00073 -0.00113 -0.00039 -0.01013 D27 0.02429 -0.00005 0.00032 -0.00116 -0.00084 0.02345 D28 -3.11983 0.00003 0.00019 -0.00078 -0.00059 -3.12043 D29 -3.13705 -0.00015 0.00036 -0.00166 -0.00130 -3.13834 D30 0.00201 -0.00008 0.00023 -0.00128 -0.00105 0.00096 D31 -0.00154 0.00003 -0.00006 -0.00030 -0.00036 -0.00190 D32 3.13626 0.00005 -0.00019 0.00059 0.00040 3.13666 D33 -3.14069 -0.00004 0.00008 -0.00068 -0.00060 -3.14129 D34 -0.00289 -0.00003 -0.00005 0.00022 0.00016 -0.00272 D35 -1.72101 -0.00007 0.00169 0.00141 0.00309 -1.71792 D36 -0.06640 0.00004 -0.00142 -0.00662 -0.00804 -0.07443 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.025745 0.001800 NO RMS Displacement 0.005696 0.001200 NO Predicted change in Energy=-9.911597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129961 0.311690 -0.113874 2 6 0 -0.940753 -0.554980 -0.004759 3 6 0 -0.722794 -1.980376 0.156859 4 6 0 0.548763 -2.512286 0.213361 5 1 0 -2.435840 0.989769 -0.367653 6 1 0 1.104129 0.116261 0.321535 7 6 0 -2.296998 -0.082877 -0.229890 8 6 0 -1.888323 -2.853136 0.096649 9 1 0 0.712550 -3.581765 0.235427 10 6 0 -3.137622 -2.355402 -0.084475 11 6 0 -3.351241 -0.937292 -0.253247 12 1 0 -1.717082 -3.921209 0.221782 13 1 0 -4.010885 -3.007776 -0.109827 14 1 0 -4.369984 -0.586103 -0.400069 15 16 0 1.314197 -1.856730 -1.893439 16 8 0 0.885035 -0.457284 -1.798672 17 8 0 2.649763 -2.364420 -1.824315 18 1 0 0.005134 1.329553 -0.466418 19 1 0 1.389526 -1.972856 0.635733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381829 0.000000 3 C 2.460499 1.450993 0.000000 4 C 2.873556 2.469268 1.379485 0.000000 5 H 2.665994 2.180189 3.468630 4.637868 0.000000 6 H 1.084794 2.176827 2.785795 2.688754 3.710711 7 C 2.461559 1.453604 2.495635 3.767872 1.090332 8 C 3.759510 2.487910 1.457324 2.463572 3.909381 9 H 3.952267 3.457243 2.151937 1.082173 5.583456 10 C 4.217979 2.841498 2.455663 3.701722 3.429702 11 C 3.701101 2.453235 2.857436 4.231827 2.136495 12 H 4.630515 3.462009 2.181664 2.668180 4.998174 13 H 5.307116 3.931025 3.455172 4.597863 4.304371 14 H 4.597548 3.452081 3.944130 5.317946 2.495063 15 S 3.044883 3.216592 2.892809 2.335434 4.949075 16 O 2.000001 2.561479 2.954493 2.895582 3.894866 17 O 4.054205 4.413238 3.930227 2.930562 6.263849 18 H 1.084396 2.158540 3.445865 3.939209 2.466487 19 H 2.714326 2.801928 2.165935 1.084558 4.941391 6 7 8 9 10 6 H 0.000000 7 C 3.451289 0.000000 8 C 4.221690 2.819216 0.000000 9 H 3.719697 4.638547 2.704570 0.000000 10 C 4.926096 2.427379 1.356942 4.053409 0.000000 11 C 4.614182 1.357203 2.435777 4.873031 1.444006 12 H 4.926495 3.908082 1.088927 2.453267 2.136230 13 H 6.009081 3.392177 2.138180 4.770692 1.090332 14 H 5.565963 2.139970 3.397765 5.933801 2.179160 15 S 2.973707 4.353697 3.899924 2.805316 4.831119 16 O 2.207314 3.567435 4.125999 3.732251 4.766875 17 O 3.625939 5.676097 4.952088 3.078516 6.043256 18 H 1.816794 2.711220 4.625701 5.011394 4.858157 19 H 2.131802 4.232231 3.436539 1.790846 4.600012 11 12 13 14 15 11 C 0.000000 12 H 3.435096 0.000000 13 H 2.177752 2.491156 0.000000 14 H 1.087533 4.306683 2.465298 0.000000 15 S 5.030100 4.233779 5.732598 6.012866 0.000000 16 O 4.534841 4.780379 5.772975 5.439477 1.466836 17 O 6.365297 5.067488 6.907793 7.380226 1.430477 18 H 4.055772 5.568676 5.921824 4.776589 3.728597 19 H 4.933310 3.690318 5.548996 6.013978 2.532957 16 17 18 19 16 O 0.000000 17 O 2.598479 0.000000 18 H 2.396229 4.741665 0.000000 19 H 2.911666 2.791658 3.746623 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 0.100395 1.723798 0.846821 2 6 0 -0.867490 0.794680 0.516077 3 6 0 -0.592484 -0.626214 0.620063 4 6 0 0.630676 -1.092717 1.055070 5 1 0 -2.287621 2.288001 -0.195570 6 1 0 0.890186 1.534276 1.565910 7 6 0 -2.109659 1.215649 -0.110633 8 6 0 -1.593315 -1.548006 0.098114 9 1 0 0.869876 -2.148017 1.040122 10 6 0 -2.751601 -1.100692 -0.449219 11 6 0 -3.019543 0.313978 -0.559076 12 1 0 -1.381125 -2.612723 0.182474 13 1 0 -3.508097 -1.791963 -0.821618 14 1 0 -3.959632 0.624360 -1.009214 15 16 0 1.986766 -0.172153 -0.608612 16 8 0 1.431062 1.183865 -0.545227 17 8 0 3.263876 -0.612583 -0.138211 18 1 0 0.010989 2.765873 0.560465 19 1 0 1.235790 -0.558463 1.779415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0512932 0.6907388 0.5913348 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7733187269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001379 -0.000098 -0.000474 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.421831794228E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002428902 -0.002729400 -0.005594509 2 6 -0.000183651 -0.000243041 0.000149609 3 6 -0.000445785 0.000498923 0.000032224 4 6 0.002312402 0.001418190 -0.005565476 5 1 -0.000035994 0.000089865 0.000013887 6 1 0.000024015 0.000012733 -0.000100763 7 6 0.000161028 -0.000250648 -0.000062945 8 6 0.000063868 0.000143622 -0.000116329 9 1 0.000055746 0.000030363 0.000013467 10 6 -0.000042529 -0.000081236 -0.000004321 11 6 0.000005188 0.000087069 0.000025745 12 1 -0.000020661 -0.000047183 0.000066506 13 1 0.000041757 0.000029464 0.000016177 14 1 0.000030405 -0.000001165 -0.000021503 15 16 -0.002219120 -0.001444094 0.005683317 16 8 -0.002273363 0.002344140 0.005426712 17 8 0.000026240 -0.000016764 0.000063987 18 1 -0.000000511 0.000148269 0.000079689 19 1 0.000072065 0.000010892 -0.000105476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683317 RMS 0.001692089 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 0.006520353 RMS 0.000935464 Search for a local minimum. Step number 19 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -7.53D-06 DEPred=-9.91D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 5.0454D+00 5.4012D-02 Trust test= 7.60D-01 RLast= 1.80D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00393 0.01295 0.01405 0.01666 0.01918 Eigenvalues --- 0.02104 0.02144 0.02157 0.02160 0.02172 Eigenvalues --- 0.02558 0.03092 0.03778 0.04612 0.07649 Eigenvalues --- 0.10390 0.11445 0.12671 0.15204 0.16000 Eigenvalues --- 0.16001 0.16024 0.16154 0.16422 0.19235 Eigenvalues --- 0.21995 0.22126 0.23341 0.23972 0.28081 Eigenvalues --- 0.30675 0.31456 0.33686 0.33939 0.34336 Eigenvalues --- 0.34868 0.35061 0.35228 0.35345 0.36734 Eigenvalues --- 0.41015 0.41641 0.44508 0.46269 0.46589 Eigenvalues --- 0.49280 0.55540 0.69727 0.791941000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.96280293D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79161 0.15598 0.00573 0.00492 0.04177 Iteration 1 RMS(Cart)= 0.00191271 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 0.00021 0.00023 -0.00052 -0.00030 2.61098 R2 2.04996 -0.00002 0.00028 -0.00029 -0.00001 2.04995 R3 3.77945 -0.00484 0.00000 0.00000 0.00000 3.77945 R4 2.04921 0.00058 -0.00013 0.00056 0.00043 2.04964 R5 2.74198 -0.00010 -0.00005 -0.00072 -0.00077 2.74121 R6 2.74691 -0.00013 0.00011 -0.00048 -0.00037 2.74654 R7 2.60685 0.00043 0.00040 0.00021 0.00062 2.60746 R8 2.75394 -0.00004 0.00004 -0.00016 -0.00012 2.75382 R9 2.04501 -0.00002 -0.00007 -0.00007 -0.00013 2.04487 R10 4.41333 -0.00652 0.00000 0.00000 0.00000 4.41333 R11 2.04952 0.00002 -0.00004 0.00016 0.00012 2.04964 R12 2.06043 0.00009 0.00002 0.00027 0.00029 2.06072 R13 2.56474 -0.00010 -0.00008 0.00014 0.00006 2.56480 R14 2.56425 -0.00006 -0.00009 0.00024 0.00015 2.56440 R15 2.05777 0.00005 0.00005 0.00013 0.00018 2.05796 R16 2.72878 -0.00006 -0.00012 0.00026 0.00014 2.72892 R17 2.06043 -0.00005 -0.00008 -0.00002 -0.00010 2.06033 R18 2.05514 -0.00003 -0.00008 0.00006 -0.00002 2.05512 R19 2.77192 -0.00036 -0.00017 -0.00030 -0.00047 2.77145 R20 2.70321 0.00003 0.00006 -0.00007 -0.00002 2.70320 R21 4.52822 -0.00149 0.00025 0.00037 0.00062 4.52884 A1 2.15454 0.00013 -0.00057 0.00062 0.00006 2.15460 A2 2.12373 -0.00024 0.00057 0.00005 0.00062 2.12435 A3 1.98555 0.00003 -0.00021 -0.00048 -0.00070 1.98485 A4 2.10427 0.00044 0.00015 -0.00040 -0.00025 2.10402 A5 2.10253 -0.00038 -0.00038 0.00046 0.00008 2.10260 A6 2.06741 -0.00005 0.00017 -0.00014 0.00003 2.06744 A7 2.11976 0.00029 0.00028 -0.00008 0.00020 2.11997 A8 2.05282 -0.00003 -0.00019 0.00023 0.00003 2.05286 A9 2.10363 -0.00025 -0.00013 -0.00012 -0.00025 2.10338 A10 2.11930 0.00006 -0.00008 0.00067 0.00059 2.11989 A11 2.13973 0.00005 -0.00016 0.00051 0.00035 2.14008 A12 1.94579 -0.00007 0.00023 -0.00023 0.00000 1.94580 A13 2.04642 -0.00004 0.00031 -0.00045 -0.00014 2.04628 A14 2.12111 0.00012 -0.00010 0.00034 0.00024 2.12135 A15 2.11559 -0.00008 -0.00021 0.00010 -0.00011 2.11548 A16 2.12019 0.00008 0.00006 0.00011 0.00017 2.12037 A17 2.04529 -0.00002 0.00017 -0.00022 -0.00005 2.04524 A18 2.11753 -0.00006 -0.00023 0.00009 -0.00014 2.11739 A19 2.10834 -0.00007 0.00008 -0.00036 -0.00028 2.10806 A20 2.11884 0.00003 -0.00022 0.00040 0.00018 2.11902 A21 2.05601 0.00004 0.00014 -0.00003 0.00010 2.05611 A22 2.09593 -0.00004 -0.00001 -0.00020 -0.00020 2.09573 A23 2.12548 0.00001 -0.00017 0.00029 0.00011 2.12559 A24 2.06177 0.00003 0.00018 -0.00009 0.00009 2.06187 A25 2.22515 0.00000 -0.00002 0.00027 0.00025 2.22540 A26 2.59593 0.00036 -0.00034 -0.00153 -0.00187 2.59406 A27 0.97466 -0.00169 -0.00012 -0.00013 -0.00025 0.97441 D1 -0.48126 0.00010 -0.00067 0.00285 0.00218 -0.47909 D2 2.80609 0.00001 -0.00015 0.00348 0.00333 2.80942 D3 2.88376 0.00060 0.00054 0.00184 0.00238 2.88614 D4 -0.11207 0.00051 0.00107 0.00247 0.00353 -0.10854 D5 -1.79361 -0.00048 -0.00247 -0.00045 -0.00291 -1.79652 D6 1.55139 -0.00004 -0.00130 -0.00149 -0.00280 1.54860 D7 0.00584 0.00003 -0.00039 -0.00038 -0.00077 0.00507 D8 -3.00974 -0.00002 0.00001 -0.00063 -0.00062 -3.01036 D9 3.00456 0.00009 -0.00095 -0.00095 -0.00190 3.00266 D10 -0.01103 0.00004 -0.00055 -0.00119 -0.00175 -0.01277 D11 -0.12287 0.00007 -0.00061 -0.00012 -0.00073 -0.12360 D12 3.03139 0.00007 -0.00053 0.00037 -0.00016 3.03123 D13 -3.12173 -0.00006 -0.00009 0.00051 0.00042 -3.12130 D14 0.03253 -0.00006 -0.00001 0.00101 0.00099 0.03352 D15 -3.03466 -0.00003 0.00006 0.00021 0.00028 -3.03438 D16 0.55743 -0.00014 0.00001 -0.00231 -0.00231 0.55513 D17 -0.02270 0.00003 -0.00035 0.00049 0.00014 -0.02256 D18 -2.71380 -0.00008 -0.00041 -0.00203 -0.00244 -2.71624 D19 -0.01628 0.00000 0.00067 0.00065 0.00132 -0.01496 D20 -3.13847 0.00005 0.00082 0.00155 0.00237 -3.13610 D21 -3.03309 -0.00009 0.00103 0.00041 0.00144 -3.03165 D22 0.12790 -0.00004 0.00118 0.00131 0.00249 0.13040 D23 -0.02643 0.00004 0.00050 -0.00021 0.00029 -0.02615 D24 3.11830 0.00002 0.00069 -0.00047 0.00023 3.11852 D25 3.12832 0.00004 0.00057 0.00030 0.00088 3.12920 D26 -0.01013 0.00002 0.00077 0.00005 0.00082 -0.00932 D27 0.02345 -0.00003 -0.00020 0.00013 -0.00007 0.02339 D28 -3.12043 0.00001 -0.00003 0.00028 0.00025 -3.12018 D29 -3.13834 -0.00007 -0.00035 -0.00081 -0.00116 -3.13951 D30 0.00096 -0.00003 -0.00019 -0.00066 -0.00085 0.00011 D31 -0.00190 0.00001 -0.00039 -0.00037 -0.00077 -0.00267 D32 3.13666 0.00002 -0.00058 -0.00013 -0.00071 3.13595 D33 -3.14129 -0.00003 -0.00056 -0.00052 -0.00107 3.14083 D34 -0.00272 -0.00002 -0.00074 -0.00027 -0.00101 -0.00374 D35 -1.71792 0.00013 -0.00230 -0.00268 -0.00499 -1.72290 D36 -0.07443 0.00009 0.00187 0.00292 0.00479 -0.06965 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.006122 0.001800 NO RMS Displacement 0.001915 0.001200 NO Predicted change in Energy=-2.173217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129757 0.311222 -0.113075 2 6 0 -0.940960 -0.555220 -0.004178 3 6 0 -0.722908 -1.980206 0.157284 4 6 0 0.548897 -2.512453 0.212993 5 1 0 -2.435579 0.989363 -0.368839 6 1 0 1.104422 0.114786 0.320749 7 6 0 -2.296852 -0.083414 -0.230785 8 6 0 -1.888344 -2.853026 0.097684 9 1 0 0.713149 -3.581795 0.234746 10 6 0 -3.137769 -2.355711 -0.084311 11 6 0 -3.351249 -0.937681 -0.254560 12 1 0 -1.717158 -3.920946 0.225021 13 1 0 -4.010993 -3.008079 -0.108985 14 1 0 -4.369805 -0.586546 -0.402728 15 16 0 1.312689 -1.854506 -1.893658 16 8 0 0.887508 -0.454145 -1.798311 17 8 0 2.646604 -2.366388 -1.823722 18 1 0 0.005402 1.330125 -0.463483 19 1 0 1.390724 -1.972598 0.632864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381671 0.000000 3 C 2.459832 1.450586 0.000000 4 C 2.873177 2.469331 1.379811 0.000000 5 H 2.665753 2.180046 3.468196 4.637709 0.000000 6 H 1.084786 2.176711 2.784752 2.687491 3.711067 7 C 2.461306 1.453409 2.495139 3.767686 1.090484 8 C 3.758939 2.487534 1.457261 2.463621 3.909100 9 H 3.951823 3.457356 2.152521 1.082101 5.583394 10 C 4.217830 2.841506 2.455794 3.701953 3.429803 11 C 3.700969 2.453255 2.857385 4.231979 2.136588 12 H 4.629973 3.461665 2.181649 2.668145 4.997993 13 H 5.306938 3.930980 3.455275 4.598033 4.304532 14 H 4.597385 3.452073 3.944080 5.318070 2.495169 15 S 3.043055 3.215153 2.892373 2.335434 4.945925 16 O 1.999999 2.563674 2.957474 2.897695 3.894871 17 O 4.053447 4.411540 3.927739 2.927442 6.261496 18 H 1.084625 2.158956 3.445878 3.939342 2.466468 19 H 2.713355 2.802058 2.166489 1.084624 4.941378 6 7 8 9 10 6 H 0.000000 7 C 3.451397 0.000000 8 C 4.220701 2.818780 0.000000 9 H 3.718226 4.638480 2.705116 0.000000 10 C 4.925811 2.427330 1.357021 4.053966 0.000000 11 C 4.614289 1.357235 2.435716 4.873406 1.444081 12 H 4.925201 3.907743 1.089023 2.453876 2.136301 13 H 6.008696 3.392164 2.138315 4.771249 1.090281 14 H 5.566188 2.140056 3.397793 5.934165 2.179278 15 S 2.970704 4.350943 3.899885 2.805901 4.830271 16 O 2.204802 3.568576 4.129744 3.734423 4.770388 17 O 3.623990 5.673375 4.949179 3.074533 6.040251 18 H 1.816566 2.711571 4.626007 5.011525 4.858877 19 H 2.129919 4.232390 3.437130 1.790844 4.600909 11 12 13 14 15 11 C 0.000000 12 H 3.435130 0.000000 13 H 2.177844 2.491298 0.000000 14 H 1.087524 4.306835 2.465533 0.000000 15 S 5.027875 4.235440 5.732136 6.010103 0.000000 16 O 4.536963 4.785067 5.776826 5.441004 1.466588 17 O 6.362209 5.065216 6.904758 7.376792 1.430469 18 H 4.056316 5.569111 5.922594 4.777003 3.727770 19 H 4.934053 3.690708 5.549875 6.014756 2.530484 16 17 18 19 16 O 0.000000 17 O 2.598410 0.000000 18 H 2.396560 4.742405 0.000000 19 H 2.910247 2.786955 3.745540 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 0.101132 1.722506 0.848182 2 6 0 -0.867120 0.794195 0.516910 3 6 0 -0.592628 -0.626431 0.620228 4 6 0 0.630868 -1.093881 1.054309 5 1 0 -2.285592 2.288478 -0.195591 6 1 0 0.891943 1.531547 1.565757 7 6 0 -2.108288 1.215845 -0.110873 8 6 0 -1.593988 -1.547697 0.098541 9 1 0 0.870136 -2.149084 1.038797 10 6 0 -2.751896 -1.099982 -0.449462 11 6 0 -3.018600 0.314939 -0.560080 12 1 0 -1.383050 -2.612630 0.184522 13 1 0 -3.508895 -1.790837 -0.821463 14 1 0 -3.957948 0.626017 -1.011261 15 16 0 1.985499 -0.170962 -0.609256 16 8 0 1.433863 1.186327 -0.543341 17 8 0 3.260974 -0.616476 -0.139233 18 1 0 0.011823 2.765560 0.564503 19 1 0 1.238029 -0.559434 1.776897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0501428 0.6911149 0.5915595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7860603931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 -0.000028 0.000191 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422034028566E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002564978 -0.002403829 -0.005517838 2 6 -0.000074764 -0.000059366 -0.000022052 3 6 -0.000023748 -0.000020223 0.000088061 4 6 0.001966967 0.001713146 -0.005634118 5 1 -0.000036646 0.000027206 -0.000002008 6 1 0.000024395 0.000047799 0.000021469 7 6 -0.000080539 -0.000094565 0.000001741 8 6 -0.000082027 0.000053228 -0.000025826 9 1 0.000011258 0.000024421 0.000021779 10 6 0.000073886 -0.000040320 0.000005753 11 6 0.000060711 0.000063480 0.000014754 12 1 -0.000022081 -0.000011746 0.000013684 13 1 0.000039799 0.000018787 0.000005304 14 1 0.000037070 -0.000002418 -0.000016887 15 16 -0.002052020 -0.001685676 0.005514370 16 8 -0.002449396 0.002383871 0.005454678 17 8 0.000066927 -0.000002864 -0.000000851 18 1 -0.000025608 0.000013770 0.000064860 19 1 0.000000839 -0.000024703 0.000013128 ------------------------------------------------------------------- Cartesian Forces: Max 0.005634118 RMS 0.001677132 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 0.006368434 RMS 0.000915238 Search for a local minimum. Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -2.02D-06 DEPred=-2.17D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 5.0454D+00 3.6626D-02 Trust test= 9.31D-01 RLast= 1.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.01136 0.01444 0.01695 0.01953 Eigenvalues --- 0.02097 0.02146 0.02153 0.02161 0.02173 Eigenvalues --- 0.02642 0.03366 0.03789 0.04766 0.07962 Eigenvalues --- 0.10764 0.11921 0.12824 0.15382 0.15886 Eigenvalues --- 0.16000 0.16031 0.16059 0.16209 0.18842 Eigenvalues --- 0.21995 0.22271 0.23365 0.24017 0.28011 Eigenvalues --- 0.30706 0.32409 0.33717 0.34063 0.34392 Eigenvalues --- 0.34585 0.35073 0.35228 0.35327 0.37679 Eigenvalues --- 0.41075 0.41694 0.44536 0.46269 0.48645 Eigenvalues --- 0.50042 0.56627 0.68742 0.793471000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.48220970D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85378 0.11267 0.00802 -0.00172 0.02724 Iteration 1 RMS(Cart)= 0.00098992 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 0.00027 -0.00005 0.00032 0.00026 2.61124 R2 2.04995 0.00002 0.00006 0.00003 0.00009 2.05004 R3 3.77945 -0.00480 0.00000 0.00000 0.00000 3.77945 R4 2.04964 0.00029 -0.00011 0.00005 -0.00006 2.04959 R5 2.74121 0.00014 0.00013 -0.00017 -0.00005 2.74116 R6 2.74654 0.00005 0.00012 -0.00012 0.00000 2.74655 R7 2.60746 -0.00006 0.00005 -0.00012 -0.00006 2.60740 R8 2.75382 0.00000 0.00008 -0.00008 -0.00001 2.75382 R9 2.04487 -0.00002 0.00000 -0.00009 -0.00009 2.04479 R10 4.41333 -0.00637 0.00000 0.00000 0.00000 4.41333 R11 2.04964 -0.00001 -0.00004 0.00007 0.00003 2.04967 R12 2.06072 0.00003 -0.00003 0.00017 0.00014 2.06086 R13 2.56480 -0.00014 -0.00004 -0.00020 -0.00024 2.56457 R14 2.56440 -0.00014 -0.00005 -0.00016 -0.00021 2.56419 R15 2.05796 0.00001 -0.00001 0.00007 0.00006 2.05802 R16 2.72892 -0.00005 -0.00002 0.00002 0.00000 2.72892 R17 2.06033 -0.00004 -0.00001 -0.00011 -0.00012 2.06022 R18 2.05512 -0.00003 -0.00002 -0.00005 -0.00008 2.05505 R19 2.77145 -0.00006 -0.00006 -0.00029 -0.00035 2.77110 R20 2.70320 0.00006 0.00000 0.00009 0.00009 2.70329 R21 4.52884 -0.00134 0.00036 0.00163 0.00199 4.53083 A1 2.15460 0.00020 -0.00025 0.00061 0.00036 2.15496 A2 2.12435 -0.00037 0.00021 -0.00028 -0.00007 2.12428 A3 1.98485 0.00009 -0.00001 -0.00047 -0.00047 1.98438 A4 2.10402 0.00043 0.00000 0.00029 0.00029 2.10431 A5 2.10260 -0.00031 -0.00008 -0.00008 -0.00016 2.10244 A6 2.06744 -0.00010 0.00007 -0.00019 -0.00012 2.06732 A7 2.11997 0.00018 0.00000 0.00012 0.00012 2.12009 A8 2.05286 -0.00002 -0.00008 0.00006 -0.00001 2.05284 A9 2.10338 -0.00015 0.00006 -0.00026 -0.00020 2.10317 A10 2.11989 0.00001 -0.00008 0.00016 0.00009 2.11998 A11 2.14008 0.00001 -0.00003 0.00008 0.00005 2.14013 A12 1.94580 -0.00003 0.00005 -0.00045 -0.00040 1.94539 A13 2.04628 0.00000 0.00013 -0.00006 0.00007 2.04635 A14 2.12135 0.00006 -0.00009 0.00022 0.00013 2.12148 A15 2.11548 -0.00007 -0.00004 -0.00016 -0.00020 2.11528 A16 2.12037 0.00004 -0.00002 0.00010 0.00008 2.12044 A17 2.04524 0.00000 0.00007 -0.00001 0.00006 2.04530 A18 2.11739 -0.00004 -0.00005 -0.00010 -0.00014 2.11725 A19 2.10806 0.00001 0.00008 -0.00013 -0.00004 2.10801 A20 2.11902 -0.00001 -0.00010 0.00011 0.00002 2.11903 A21 2.05611 0.00000 0.00002 0.00001 0.00003 2.05614 A22 2.09573 0.00002 0.00004 -0.00006 -0.00002 2.09570 A23 2.12559 -0.00002 -0.00007 0.00006 -0.00001 2.12558 A24 2.06187 0.00000 0.00003 0.00000 0.00003 2.06190 A25 2.22540 -0.00006 -0.00007 -0.00011 -0.00017 2.22523 A26 2.59406 0.00074 0.00033 -0.00019 0.00014 2.59420 A27 0.97441 -0.00176 -0.00017 -0.00072 -0.00088 0.97353 D1 -0.47909 0.00005 -0.00030 0.00056 0.00027 -0.47882 D2 2.80942 -0.00002 -0.00025 0.00049 0.00024 2.80966 D3 2.88614 0.00048 -0.00001 0.00139 0.00137 2.88751 D4 -0.10854 0.00040 0.00004 0.00131 0.00135 -0.10719 D5 -1.79652 -0.00024 -0.00012 0.00029 0.00017 -1.79635 D6 1.54860 0.00012 0.00017 0.00091 0.00108 1.54968 D7 0.00507 0.00005 0.00008 -0.00133 -0.00125 0.00382 D8 -3.01036 0.00000 0.00022 -0.00061 -0.00039 -3.01075 D9 3.00266 0.00010 0.00002 -0.00125 -0.00123 3.00143 D10 -0.01277 0.00006 0.00016 -0.00053 -0.00037 -0.01314 D11 -0.12360 0.00006 -0.00018 0.00013 -0.00005 -0.12365 D12 3.03123 0.00004 -0.00023 0.00022 -0.00002 3.03121 D13 -3.12130 -0.00005 -0.00012 0.00001 -0.00011 -3.12142 D14 0.03352 -0.00007 -0.00018 0.00010 -0.00008 0.03344 D15 -3.03438 -0.00004 0.00023 -0.00005 0.00019 -3.03419 D16 0.55513 -0.00001 0.00038 0.00063 0.00101 0.55613 D17 -0.02256 0.00001 0.00008 -0.00076 -0.00068 -0.02324 D18 -2.71624 0.00004 0.00022 -0.00008 0.00014 -2.71610 D19 -0.01496 -0.00001 -0.00006 0.00053 0.00047 -0.01449 D20 -3.13610 0.00001 -0.00020 0.00086 0.00067 -3.13543 D21 -3.03165 -0.00008 0.00008 0.00121 0.00130 -3.03035 D22 0.13040 -0.00006 -0.00005 0.00155 0.00149 0.13189 D23 -0.02615 0.00004 0.00008 0.00035 0.00044 -0.02571 D24 3.11852 0.00003 0.00018 0.00038 0.00056 3.11908 D25 3.12920 0.00001 0.00002 0.00045 0.00047 3.12967 D26 -0.00932 0.00001 0.00012 0.00047 0.00059 -0.00872 D27 0.02339 -0.00003 -0.00004 -0.00009 -0.00013 0.02326 D28 -3.12018 0.00000 -0.00006 -0.00002 -0.00008 -3.12026 D29 -3.13951 -0.00005 0.00011 -0.00043 -0.00033 -3.13983 D30 0.00011 -0.00002 0.00009 -0.00037 -0.00028 -0.00017 D31 -0.00267 0.00001 0.00003 -0.00037 -0.00034 -0.00301 D32 3.13595 0.00002 -0.00006 -0.00040 -0.00046 3.13549 D33 3.14083 -0.00001 0.00005 -0.00043 -0.00039 3.14044 D34 -0.00374 -0.00001 -0.00005 -0.00046 -0.00050 -0.00424 D35 -1.72290 -0.00001 0.00129 0.00197 0.00326 -1.71964 D36 -0.06965 -0.00012 -0.00133 -0.00194 -0.00326 -0.07291 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004187 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-4.082778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129871 0.311259 -0.113021 2 6 0 -0.940851 -0.555400 -0.004130 3 6 0 -0.723049 -1.980361 0.157654 4 6 0 0.548564 -2.513094 0.212287 5 1 0 -2.435456 0.989225 -0.369293 6 1 0 1.104728 0.115265 0.320685 7 6 0 -2.296692 -0.083602 -0.231072 8 6 0 -1.888670 -2.852956 0.098481 9 1 0 0.712496 -3.582435 0.234114 10 6 0 -3.137901 -2.355617 -0.083943 11 6 0 -3.351112 -0.937637 -0.254963 12 1 0 -1.717821 -3.920858 0.226693 13 1 0 -4.011171 -3.007830 -0.108363 14 1 0 -4.369488 -0.586427 -0.403900 15 16 0 1.313451 -1.854390 -1.893731 16 8 0 0.886351 -0.454799 -1.798514 17 8 0 2.648219 -2.364172 -1.823749 18 1 0 0.005170 1.330423 -0.462454 19 1 0 1.390894 -1.973812 0.631926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381811 0.000000 3 C 2.460134 1.450561 0.000000 4 C 2.873691 2.469364 1.379778 0.000000 5 H 2.665748 2.180150 3.468206 4.637763 0.000000 6 H 1.084832 2.177083 2.785497 2.688743 3.711169 7 C 2.461312 1.453409 2.495026 3.767556 1.090558 8 C 3.759188 2.487500 1.457256 2.463446 3.908982 9 H 3.952317 3.457349 2.152504 1.082054 5.583348 10 C 4.217986 2.841510 2.455748 3.701699 3.429696 11 C 3.700963 2.453238 2.857314 4.231768 2.136421 12 H 4.630354 3.461686 2.181712 2.668054 4.997910 13 H 5.307033 3.930921 3.455171 4.597691 4.304347 14 H 4.597247 3.452003 3.943972 5.317797 2.494866 15 S 3.043325 3.215564 2.893334 2.335434 4.946146 16 O 1.999999 2.562929 2.957043 2.897239 3.893877 17 O 4.052974 4.411813 3.929213 2.928509 6.261347 18 H 1.084596 2.159015 3.446176 3.939946 2.466121 19 H 2.714162 2.802409 2.166501 1.084639 4.941961 6 7 8 9 10 6 H 0.000000 7 C 3.451614 0.000000 8 C 4.221391 2.818583 0.000000 9 H 3.719452 4.638259 2.704921 0.000000 10 C 4.926345 2.427207 1.356910 4.053616 0.000000 11 C 4.614594 1.357110 2.435592 4.873096 1.444082 12 H 4.926043 3.907579 1.089055 2.453779 2.136141 13 H 6.009178 3.391991 2.138173 4.770796 1.090219 14 H 5.566366 2.139903 3.397646 5.933775 2.179268 15 S 2.970984 4.351236 3.901233 2.806245 4.831262 16 O 2.205372 3.567411 4.129224 3.734154 4.769430 17 O 3.623337 5.673602 4.951488 3.076684 6.042034 18 H 1.816299 2.711378 4.626223 5.012154 4.858915 19 H 2.131433 4.232723 3.437004 1.790571 4.600894 11 12 13 14 15 11 C 0.000000 12 H 3.435001 0.000000 13 H 2.177812 2.491051 0.000000 14 H 1.087484 4.306670 2.465547 0.000000 15 S 5.028334 4.237346 5.733198 6.010251 0.000000 16 O 4.535612 4.785053 5.775837 5.439312 1.466402 17 O 6.363023 5.068519 6.906831 7.377300 1.430517 18 H 4.056079 5.569522 5.922568 4.776544 3.728698 19 H 4.934252 3.690435 5.549732 6.014962 2.529665 16 17 18 19 16 O 0.000000 17 O 2.598176 0.000000 18 H 2.397615 4.742242 0.000000 19 H 2.910155 2.786322 3.746447 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 0.101459 1.722138 0.848807 2 6 0 -0.866977 0.793926 0.517213 3 6 0 -0.593123 -0.626817 0.620274 4 6 0 0.630496 -1.095041 1.053067 5 1 0 -2.284971 2.288840 -0.195232 6 1 0 0.892421 1.531235 1.566299 7 6 0 -2.107905 1.216077 -0.110709 8 6 0 -1.595018 -1.547531 0.098651 9 1 0 0.869217 -2.150313 1.037161 10 6 0 -2.752518 -1.099309 -0.449521 11 6 0 -3.018417 0.315753 -0.560300 12 1 0 -1.384908 -2.612632 0.184983 13 1 0 -3.509807 -1.789758 -0.821506 14 1 0 -3.957289 0.627345 -1.012019 15 16 0 1.986053 -0.171113 -0.609184 16 8 0 1.433007 1.185420 -0.543640 17 8 0 3.262049 -0.614926 -0.138819 18 1 0 0.011696 2.765440 0.566299 19 1 0 1.238376 -0.561481 1.775726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506857 0.6909437 0.5914621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7825639949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000141 0.000012 0.000045 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422068996869E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002460328 -0.002515345 -0.005444600 2 6 0.000047988 0.000040782 0.000010596 3 6 -0.000005857 -0.000015363 -0.000036603 4 6 0.002077659 0.001739260 -0.005549150 5 1 -0.000013406 0.000002889 -0.000006824 6 1 -0.000018010 0.000004571 -0.000006647 7 6 -0.000000471 0.000050446 0.000010084 8 6 -0.000004910 -0.000021808 0.000024201 9 1 -0.000001959 -0.000003326 0.000000802 10 6 -0.000018407 0.000001645 -0.000010552 11 6 -0.000027238 -0.000014300 0.000003101 12 1 -0.000005856 -0.000003692 0.000001588 13 1 0.000008176 0.000002048 0.000002367 14 1 0.000008306 0.000000433 -0.000007893 15 16 -0.002036950 -0.001808860 0.005497103 16 8 -0.002450468 0.002549693 0.005460470 17 8 0.000018798 -0.000004978 0.000021298 18 1 -0.000029809 0.000003252 0.000005878 19 1 -0.000007917 -0.000007349 0.000024780 ------------------------------------------------------------------- Cartesian Forces: Max 0.005549150 RMS 0.001676120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006403601 RMS 0.000913439 Search for a local minimum. Step number 21 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -3.50D-07 DEPred=-4.08D-07 R= 8.56D-01 Trust test= 8.56D-01 RLast= 6.62D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00420 0.01080 0.01435 0.01749 0.01939 Eigenvalues --- 0.02098 0.02147 0.02161 0.02170 0.02187 Eigenvalues --- 0.02670 0.03399 0.03782 0.04779 0.07601 Eigenvalues --- 0.11344 0.11486 0.12930 0.15309 0.15486 Eigenvalues --- 0.16000 0.16015 0.16035 0.16212 0.18641 Eigenvalues --- 0.21995 0.22290 0.23389 0.24021 0.28284 Eigenvalues --- 0.30623 0.33654 0.33705 0.34154 0.34379 Eigenvalues --- 0.35024 0.35124 0.35231 0.35847 0.38389 Eigenvalues --- 0.41176 0.41785 0.44565 0.46290 0.49230 Eigenvalues --- 0.53116 0.58829 0.68865 0.793781000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.27157164D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86521 0.12820 0.00139 -0.00116 0.00636 Iteration 1 RMS(Cart)= 0.00018130 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 0.00007 -0.00005 0.00000 -0.00005 2.61120 R2 2.05004 -0.00002 -0.00001 -0.00005 -0.00006 2.04998 R3 3.77945 -0.00476 0.00000 0.00000 0.00000 3.77945 R4 2.04959 0.00036 -0.00001 0.00003 0.00002 2.04961 R5 2.74116 0.00015 0.00001 0.00003 0.00003 2.74120 R6 2.74655 0.00005 0.00001 0.00002 0.00003 2.74658 R7 2.60740 0.00001 -0.00001 0.00013 0.00013 2.60753 R8 2.75382 0.00004 0.00001 0.00001 0.00002 2.75383 R9 2.04479 0.00000 0.00001 0.00000 0.00001 2.04479 R10 4.41333 -0.00640 0.00000 0.00000 0.00000 4.41333 R11 2.04967 0.00000 -0.00001 0.00000 -0.00001 2.04966 R12 2.06086 0.00001 -0.00002 0.00005 0.00002 2.06088 R13 2.56457 0.00001 0.00003 0.00000 0.00002 2.56459 R14 2.56419 0.00000 0.00002 -0.00001 0.00002 2.56420 R15 2.05802 0.00000 -0.00001 0.00002 0.00001 2.05803 R16 2.72892 -0.00002 0.00000 0.00001 0.00000 2.72892 R17 2.06022 -0.00001 0.00002 -0.00004 -0.00003 2.06019 R18 2.05505 -0.00001 0.00001 -0.00003 -0.00002 2.05502 R19 2.77110 0.00005 0.00003 0.00018 0.00021 2.77131 R20 2.70329 0.00002 -0.00001 0.00008 0.00007 2.70335 R21 4.53083 -0.00141 -0.00024 0.00027 0.00003 4.53086 A1 2.15496 0.00011 -0.00007 0.00008 0.00001 2.15496 A2 2.12428 -0.00025 0.00001 -0.00008 -0.00007 2.12420 A3 1.98438 0.00007 0.00008 -0.00002 0.00006 1.98444 A4 2.10431 0.00032 -0.00005 0.00006 0.00001 2.10432 A5 2.10244 -0.00027 0.00002 -0.00006 -0.00004 2.10240 A6 2.06732 -0.00004 0.00003 -0.00001 0.00002 2.06734 A7 2.12009 0.00015 -0.00002 0.00002 0.00000 2.12008 A8 2.05284 -0.00003 -0.00001 0.00001 0.00000 2.05284 A9 2.10317 -0.00011 0.00004 0.00000 0.00004 2.10321 A10 2.11998 0.00000 -0.00004 -0.00001 -0.00005 2.11993 A11 2.14013 -0.00001 -0.00003 0.00001 -0.00001 2.14011 A12 1.94539 0.00000 0.00006 -0.00015 -0.00008 1.94531 A13 2.04635 0.00000 0.00001 0.00009 0.00010 2.04644 A14 2.12148 0.00003 -0.00003 0.00000 -0.00003 2.12145 A15 2.11528 -0.00003 0.00002 -0.00009 -0.00006 2.11522 A16 2.12044 0.00003 -0.00001 0.00000 -0.00002 2.12043 A17 2.04530 -0.00001 0.00000 0.00005 0.00005 2.04535 A18 2.11725 -0.00002 0.00001 -0.00005 -0.00003 2.11722 A19 2.10801 0.00001 0.00001 0.00000 0.00002 2.10803 A20 2.11903 -0.00001 -0.00001 -0.00002 -0.00003 2.11900 A21 2.05614 0.00000 0.00000 0.00001 0.00001 2.05615 A22 2.09570 0.00000 0.00001 0.00001 0.00002 2.09572 A23 2.12558 -0.00001 -0.00001 -0.00002 -0.00003 2.12555 A24 2.06190 0.00000 0.00000 0.00001 0.00002 2.06192 A25 2.22523 -0.00001 0.00001 -0.00024 -0.00023 2.22500 A26 2.59420 0.00070 -0.00002 -0.00006 -0.00007 2.59413 A27 0.97353 -0.00170 0.00010 -0.00012 -0.00001 0.97352 D1 -0.47882 0.00010 -0.00005 -0.00002 -0.00006 -0.47889 D2 2.80966 0.00003 -0.00003 0.00008 0.00005 2.80971 D3 2.88751 0.00051 -0.00017 0.00013 -0.00004 2.88748 D4 -0.10719 0.00044 -0.00015 0.00023 0.00008 -0.10712 D5 -1.79635 -0.00020 -0.00006 -0.00003 -0.00008 -1.79644 D6 1.54968 0.00017 -0.00015 0.00010 -0.00005 1.54963 D7 0.00382 0.00011 0.00018 0.00001 0.00019 0.00402 D8 -3.01075 0.00002 0.00009 -0.00020 -0.00011 -3.01086 D9 3.00143 0.00016 0.00016 -0.00008 0.00008 3.00151 D10 -0.01314 0.00007 0.00007 -0.00030 -0.00023 -0.01337 D11 -0.12365 0.00005 -0.00003 0.00008 0.00005 -0.12360 D12 3.03121 0.00002 -0.00002 -0.00011 -0.00013 3.03108 D13 -3.12142 -0.00005 0.00000 0.00017 0.00016 -3.12125 D14 0.03344 -0.00008 0.00000 -0.00002 -0.00002 0.03342 D15 -3.03419 -0.00005 -0.00011 -0.00004 -0.00015 -3.03434 D16 0.55613 -0.00003 -0.00013 0.00040 0.00027 0.55641 D17 -0.02324 0.00005 -0.00002 0.00018 0.00016 -0.02308 D18 -2.71610 0.00007 -0.00003 0.00062 0.00059 -2.71552 D19 -0.01449 -0.00001 -0.00008 0.00041 0.00033 -0.01416 D20 -3.13543 0.00001 -0.00012 0.00034 0.00022 -3.13521 D21 -3.03035 -0.00012 -0.00017 0.00020 0.00003 -3.03033 D22 0.13189 -0.00009 -0.00021 0.00013 -0.00008 0.13181 D23 -0.02571 0.00004 -0.00006 0.00024 0.00018 -0.02553 D24 3.11908 0.00003 -0.00007 0.00030 0.00023 3.11932 D25 3.12967 0.00000 -0.00006 0.00005 -0.00001 3.12966 D26 -0.00872 0.00000 -0.00006 0.00011 0.00005 -0.00868 D27 0.02326 -0.00003 0.00002 -0.00020 -0.00018 0.02308 D28 -3.12026 0.00000 0.00001 -0.00014 -0.00013 -3.12039 D29 -3.13983 -0.00006 0.00006 -0.00013 -0.00006 -3.13990 D30 -0.00017 -0.00002 0.00005 -0.00007 -0.00001 -0.00018 D31 -0.00301 0.00002 0.00005 -0.00014 -0.00008 -0.00310 D32 3.13549 0.00003 0.00006 -0.00019 -0.00014 3.13536 D33 3.14044 -0.00001 0.00006 -0.00019 -0.00013 3.14031 D34 -0.00424 -0.00001 0.00007 -0.00025 -0.00018 -0.00442 D35 -1.71964 0.00004 -0.00031 0.00083 0.00053 -1.71911 D36 -0.07291 0.00002 0.00037 -0.00010 0.00027 -0.07264 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-5.661338D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,16) 2.0 -DE/DX = -0.0048 ! ! R4 R(1,18) 1.0846 -DE/DX = 0.0004 ! ! R5 R(2,3) 1.4506 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.4534 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0821 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3354 -DE/DX = -0.0064 ! ! R11 R(4,19) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3571 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3569 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4441 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4664 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4305 -DE/DX = 0.0 ! ! R21 R(16,18) 2.3976 -DE/DX = -0.0014 ! ! A1 A(2,1,6) 123.4699 -DE/DX = 0.0001 ! ! A2 A(2,1,18) 121.7122 -DE/DX = -0.0003 ! ! A3 A(6,1,18) 113.6964 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.5682 -DE/DX = 0.0003 ! ! A5 A(1,2,7) 120.4609 -DE/DX = -0.0003 ! ! A6 A(3,2,7) 118.4487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.472 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 117.6193 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5029 -DE/DX = -0.0001 ! ! A10 A(3,4,9) 121.4656 -DE/DX = 0.0 ! ! A11 A(3,4,19) 122.6203 -DE/DX = 0.0 ! ! A12 A(9,4,19) 111.4629 -DE/DX = 0.0 ! ! A13 A(2,7,5) 117.247 -DE/DX = 0.0 ! ! A14 A(2,7,11) 121.5518 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.1968 -DE/DX = 0.0 ! ! A16 A(3,8,10) 121.4925 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.1872 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.3095 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.7804 -DE/DX = 0.0 ! ! A20 A(8,10,13) 121.4116 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.808 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.0748 -DE/DX = 0.0 ! ! A23 A(7,11,14) 121.7867 -DE/DX = 0.0 ! ! A24 A(10,11,14) 118.1382 -DE/DX = 0.0 ! ! A25 A(16,15,17) 127.4964 -DE/DX = 0.0 ! ! A26 A(15,16,18) 148.6368 -DE/DX = 0.0007 ! ! A27 A(1,18,16) 55.779 -DE/DX = -0.0017 ! ! D1 D(6,1,2,3) -27.4345 -DE/DX = 0.0001 ! ! D2 D(6,1,2,7) 160.9816 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 165.4423 -DE/DX = 0.0005 ! ! D4 D(18,1,2,7) -6.1417 -DE/DX = 0.0004 ! ! D5 D(2,1,18,16) -102.9235 -DE/DX = -0.0002 ! ! D6 D(6,1,18,16) 88.79 -DE/DX = 0.0002 ! ! D7 D(1,2,3,4) 0.2191 -DE/DX = 0.0001 ! ! D8 D(1,2,3,8) -172.5034 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 171.9695 -DE/DX = 0.0002 ! ! D10 D(7,2,3,8) -0.753 -DE/DX = 0.0001 ! ! D11 D(1,2,7,5) -7.0843 -DE/DX = 0.0001 ! ! D12 D(1,2,7,11) 173.6756 -DE/DX = 0.0 ! ! D13 D(3,2,7,5) -178.8439 -DE/DX = 0.0 ! ! D14 D(3,2,7,11) 1.916 -DE/DX = -0.0001 ! ! D15 D(2,3,4,9) -173.8464 -DE/DX = 0.0 ! ! D16 D(2,3,4,19) 31.8641 -DE/DX = 0.0 ! ! D17 D(8,3,4,9) -1.3316 -DE/DX = 0.0 ! ! D18 D(8,3,4,19) -155.6211 -DE/DX = 0.0001 ! ! D19 D(2,3,8,10) -0.8302 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -179.647 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -173.6265 -DE/DX = -0.0001 ! ! D22 D(4,3,8,12) 7.5566 -DE/DX = -0.0001 ! ! D23 D(2,7,11,10) -1.4731 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) 178.7103 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) 179.3167 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) -0.4999 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) 1.3327 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) -178.7779 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) -179.8991 -DE/DX = -0.0001 ! ! D30 D(12,8,10,13) -0.0097 -DE/DX = 0.0 ! ! D31 D(8,10,11,7) -0.1727 -DE/DX = 0.0 ! ! D32 D(8,10,11,14) 179.6505 -DE/DX = 0.0 ! ! D33 D(13,10,11,7) 179.934 -DE/DX = 0.0 ! ! D34 D(13,10,11,14) -0.2428 -DE/DX = 0.0 ! ! D35 D(17,15,16,18) -98.528 -DE/DX = 0.0 ! ! D36 D(15,16,18,1) -4.1776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129871 0.311259 -0.113021 2 6 0 -0.940851 -0.555400 -0.004130 3 6 0 -0.723049 -1.980361 0.157654 4 6 0 0.548564 -2.513094 0.212287 5 1 0 -2.435456 0.989225 -0.369293 6 1 0 1.104728 0.115265 0.320685 7 6 0 -2.296692 -0.083602 -0.231072 8 6 0 -1.888670 -2.852956 0.098481 9 1 0 0.712496 -3.582435 0.234114 10 6 0 -3.137901 -2.355617 -0.083943 11 6 0 -3.351112 -0.937637 -0.254963 12 1 0 -1.717821 -3.920858 0.226693 13 1 0 -4.011171 -3.007830 -0.108363 14 1 0 -4.369488 -0.586427 -0.403900 15 16 0 1.313451 -1.854390 -1.893731 16 8 0 0.886351 -0.454799 -1.798514 17 8 0 2.648219 -2.364172 -1.823749 18 1 0 0.005170 1.330423 -0.462454 19 1 0 1.390894 -1.973812 0.631926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381811 0.000000 3 C 2.460134 1.450561 0.000000 4 C 2.873691 2.469364 1.379778 0.000000 5 H 2.665748 2.180150 3.468206 4.637763 0.000000 6 H 1.084832 2.177083 2.785497 2.688743 3.711169 7 C 2.461312 1.453409 2.495026 3.767556 1.090558 8 C 3.759188 2.487500 1.457256 2.463446 3.908982 9 H 3.952317 3.457349 2.152504 1.082054 5.583348 10 C 4.217986 2.841510 2.455748 3.701699 3.429696 11 C 3.700963 2.453238 2.857314 4.231768 2.136421 12 H 4.630354 3.461686 2.181712 2.668054 4.997910 13 H 5.307033 3.930921 3.455171 4.597691 4.304347 14 H 4.597247 3.452003 3.943972 5.317797 2.494866 15 S 3.043325 3.215564 2.893334 2.335434 4.946146 16 O 1.999999 2.562929 2.957043 2.897239 3.893877 17 O 4.052974 4.411813 3.929213 2.928509 6.261347 18 H 1.084596 2.159015 3.446176 3.939946 2.466121 19 H 2.714162 2.802409 2.166501 1.084639 4.941961 6 7 8 9 10 6 H 0.000000 7 C 3.451614 0.000000 8 C 4.221391 2.818583 0.000000 9 H 3.719452 4.638259 2.704921 0.000000 10 C 4.926345 2.427207 1.356910 4.053616 0.000000 11 C 4.614594 1.357110 2.435592 4.873096 1.444082 12 H 4.926043 3.907579 1.089055 2.453779 2.136141 13 H 6.009178 3.391991 2.138173 4.770796 1.090219 14 H 5.566366 2.139903 3.397646 5.933775 2.179268 15 S 2.970984 4.351236 3.901233 2.806245 4.831262 16 O 2.205372 3.567411 4.129224 3.734154 4.769430 17 O 3.623337 5.673602 4.951488 3.076684 6.042034 18 H 1.816299 2.711378 4.626223 5.012154 4.858915 19 H 2.131433 4.232723 3.437004 1.790571 4.600894 11 12 13 14 15 11 C 0.000000 12 H 3.435001 0.000000 13 H 2.177812 2.491051 0.000000 14 H 1.087484 4.306670 2.465547 0.000000 15 S 5.028334 4.237346 5.733198 6.010251 0.000000 16 O 4.535612 4.785053 5.775837 5.439312 1.466402 17 O 6.363023 5.068519 6.906831 7.377300 1.430517 18 H 4.056079 5.569522 5.922568 4.776544 3.728698 19 H 4.934252 3.690435 5.549732 6.014962 2.529665 16 17 18 19 16 O 0.000000 17 O 2.598176 0.000000 18 H 2.397615 4.742242 0.000000 19 H 2.910155 2.786322 3.746447 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 0.101459 1.722138 0.848807 2 6 0 -0.866977 0.793926 0.517213 3 6 0 -0.593123 -0.626817 0.620274 4 6 0 0.630496 -1.095041 1.053067 5 1 0 -2.284971 2.288840 -0.195232 6 1 0 0.892421 1.531235 1.566299 7 6 0 -2.107905 1.216077 -0.110709 8 6 0 -1.595018 -1.547531 0.098651 9 1 0 0.869217 -2.150313 1.037161 10 6 0 -2.752518 -1.099309 -0.449521 11 6 0 -3.018417 0.315753 -0.560300 12 1 0 -1.384908 -2.612632 0.184983 13 1 0 -3.509807 -1.789758 -0.821506 14 1 0 -3.957289 0.627345 -1.012019 15 16 0 1.986053 -0.171113 -0.609184 16 8 0 1.433007 1.185420 -0.543640 17 8 0 3.262049 -0.614926 -0.138819 18 1 0 0.011696 2.765440 0.566299 19 1 0 1.238376 -0.561481 1.775726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506857 0.6909437 0.5914621 ********************************************************************** 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 -- -1.16626 -1.10214 -1.07670 -1.01728 -0.99113 Alpha occ. eigenvalues -- -0.90467 -0.84996 -0.77682 -0.75138 -0.71713 Alpha occ. eigenvalues -- -0.63662 -0.61309 -0.59230 -0.56611 -0.54661 Alpha occ. eigenvalues -- -0.53988 -0.53064 -0.51697 -0.51424 -0.49703 Alpha occ. eigenvalues -- -0.48046 -0.45834 -0.44658 -0.43704 -0.42754 Alpha occ. eigenvalues -- -0.39971 -0.37722 -0.34437 -0.31033 Alpha virt. eigenvalues -- -0.03778 -0.01589 0.02145 0.02987 0.04159 Alpha virt. eigenvalues -- 0.08785 0.09883 0.14010 0.14105 0.15880 Alpha virt. eigenvalues -- 0.16691 0.17829 0.18347 0.18924 0.20216 Alpha virt. eigenvalues -- 0.20429 0.20672 0.20992 0.21289 0.21990 Alpha virt. eigenvalues -- 0.22224 0.22357 0.23648 0.27175 0.28134 Alpha virt. eigenvalues -- 0.28748 0.29265 0.32383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047379 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.783340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.562199 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858410 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855891 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.059460 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.266009 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823458 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.049588 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.229027 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839041 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845205 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.799404 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638176 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.637398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853476 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820885 Mulliken charges: 1 1 C -0.047379 2 C -0.172149 3 C 0.216660 4 C -0.562199 5 H 0.141590 6 H 0.144109 7 C -0.059460 8 C -0.266009 9 H 0.176542 10 C -0.049588 11 C -0.229027 12 H 0.160959 13 H 0.140495 14 H 0.154795 15 S 1.200596 16 O -0.638176 17 O -0.637398 18 H 0.146524 19 H 0.179115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243253 2 C -0.172149 3 C 0.216660 4 C -0.206541 7 C 0.082130 8 C -0.105050 10 C 0.090907 11 C -0.074232 15 S 1.200596 16 O -0.638176 17 O -0.637398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8168 Y= 0.6713 Z= -0.4007 Tot= 2.9233 N-N= 3.377825639949D+02 E-N=-6.040915666470D+02 KE=-3.430488098422D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|AF2115|11-Dec-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.1298706431,0.3112590296,-0.1130205 927|C,-0.9408513378,-0.5553997915,-0.0041296316|C,-0.7230485528,-1.980 3612477,0.1576543908|C,0.5485643055,-2.5130938436,0.2122866856|H,-2.43 54560819,0.9892247763,-0.3692933003|H,1.1047278343,0.1152650466,0.3206 847403|C,-2.2966916133,-0.083601806,-0.2310718711|C,-1.8886696496,-2.8 52956349,0.0984809659|H,0.7124964234,-3.5824347505,0.2341140442|C,-3.1 379007954,-2.3556167625,-0.0839433727|C,-3.3511115307,-0.9376369887,-0 .2549629722|H,-1.7178213137,-3.9208576026,0.2266927936|H,-4.0111709311 ,-3.0078295281,-0.1083627321|H,-4.3694875704,-0.5864270284,-0.40390001 9|S,1.3134511977,-1.8543903,-1.8937309776|O,0.8863511175,-0.4547994791 ,-1.7985141543|O,2.6482187146,-2.3641723788,-1.8237490663|H,0.00517044 92,1.3304228791,-0.4624537251|H,1.3908937214,-1.9738122352,0.631926094 7||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0042207|RMSD=2.807e-009|RM SF=1.676e-003|Dipole=-1.0813495,0.3437693,0.1878109|PG=C01 [X(C8H8O2S1 )]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 11:36:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1298706431,0.3112590296,-0.1130205927 C,0,-0.9408513378,-0.5553997915,-0.0041296316 C,0,-0.7230485528,-1.9803612477,0.1576543908 C,0,0.5485643055,-2.5130938436,0.2122866856 H,0,-2.4354560819,0.9892247763,-0.3692933003 H,0,1.1047278343,0.1152650466,0.3206847403 C,0,-2.2966916133,-0.083601806,-0.2310718711 C,0,-1.8886696496,-2.852956349,0.0984809659 H,0,0.7124964234,-3.5824347505,0.2341140442 C,0,-3.1379007954,-2.3556167625,-0.0839433727 C,0,-3.3511115307,-0.9376369887,-0.2549629722 H,0,-1.7178213137,-3.9208576026,0.2266927936 H,0,-4.0111709311,-3.0078295281,-0.1083627321 H,0,-4.3694875704,-0.5864270284,-0.403900019 S,0,1.3134511977,-1.8543903,-1.8937309776 O,0,0.8863511175,-0.4547994791,-1.7985141543 O,0,2.6482187146,-2.3641723788,-1.8237490663 H,0,0.0051704492,1.3304228791,-0.4624537251 H,0,1.3908937214,-1.9738122352,0.6319260947 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.0 frozen, calculate D2E/DX2 analyt! ! R4 R(1,18) 1.0846 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4506 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4534 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0821 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3354 frozen, calculate D2E/DX2 analyt! ! R11 R(4,19) 1.0846 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3571 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3569 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4441 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4664 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4305 calculate D2E/DX2 analytically ! ! R21 R(16,18) 2.3976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4699 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 121.7122 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 113.6964 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5682 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4609 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.4487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.472 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.6193 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5029 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 121.4656 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 122.6203 calculate D2E/DX2 analytically ! ! A12 A(9,4,19) 111.4629 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 117.247 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 121.5518 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 121.1968 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 121.4925 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 117.1872 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 121.3095 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 120.7804 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 121.4116 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 117.808 calculate D2E/DX2 analytically ! ! A22 A(7,11,10) 120.0748 calculate D2E/DX2 analytically ! ! A23 A(7,11,14) 121.7867 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 118.1382 calculate D2E/DX2 analytically ! ! A25 A(16,15,17) 127.4964 calculate D2E/DX2 analytically ! ! A26 A(15,16,18) 148.6368 calculate D2E/DX2 analytically ! ! A27 A(1,18,16) 55.779 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.4345 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 160.9816 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 165.4423 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,7) -6.1417 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,16) -102.9235 calculate D2E/DX2 analytically ! ! D6 D(6,1,18,16) 88.79 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.2191 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -172.5034 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 171.9695 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) -0.753 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,5) -7.0843 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,11) 173.6756 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,5) -178.8439 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,11) 1.916 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,9) -173.8464 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,19) 31.8641 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,9) -1.3316 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,19) -155.6211 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -0.8302 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -179.647 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -173.6265 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 7.5566 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) -1.4731 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) 178.7103 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) 179.3167 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) -0.4999 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) 1.3327 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) -178.7779 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) -179.8991 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) -0.0097 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,7) -0.1727 calculate D2E/DX2 analytically ! ! D32 D(8,10,11,14) 179.6505 calculate D2E/DX2 analytically ! ! D33 D(13,10,11,7) 179.934 calculate D2E/DX2 analytically ! ! D34 D(13,10,11,14) -0.2428 calculate D2E/DX2 analytically ! ! D35 D(17,15,16,18) -98.528 calculate D2E/DX2 analytically ! ! D36 D(15,16,18,1) -4.1776 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 0.129871 0.311259 -0.113021 2 6 0 -0.940851 -0.555400 -0.004130 3 6 0 -0.723049 -1.980361 0.157654 4 6 0 0.548564 -2.513094 0.212287 5 1 0 -2.435456 0.989225 -0.369293 6 1 0 1.104728 0.115265 0.320685 7 6 0 -2.296692 -0.083602 -0.231072 8 6 0 -1.888670 -2.852956 0.098481 9 1 0 0.712496 -3.582435 0.234114 10 6 0 -3.137901 -2.355617 -0.083943 11 6 0 -3.351112 -0.937637 -0.254963 12 1 0 -1.717821 -3.920858 0.226693 13 1 0 -4.011171 -3.007830 -0.108363 14 1 0 -4.369488 -0.586427 -0.403900 15 16 0 1.313451 -1.854390 -1.893731 16 8 0 0.886351 -0.454799 -1.798514 17 8 0 2.648219 -2.364172 -1.823749 18 1 0 0.005170 1.330423 -0.462454 19 1 0 1.390894 -1.973812 0.631926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381811 0.000000 3 C 2.460134 1.450561 0.000000 4 C 2.873691 2.469364 1.379778 0.000000 5 H 2.665748 2.180150 3.468206 4.637763 0.000000 6 H 1.084832 2.177083 2.785497 2.688743 3.711169 7 C 2.461312 1.453409 2.495026 3.767556 1.090558 8 C 3.759188 2.487500 1.457256 2.463446 3.908982 9 H 3.952317 3.457349 2.152504 1.082054 5.583348 10 C 4.217986 2.841510 2.455748 3.701699 3.429696 11 C 3.700963 2.453238 2.857314 4.231768 2.136421 12 H 4.630354 3.461686 2.181712 2.668054 4.997910 13 H 5.307033 3.930921 3.455171 4.597691 4.304347 14 H 4.597247 3.452003 3.943972 5.317797 2.494866 15 S 3.043325 3.215564 2.893334 2.335434 4.946146 16 O 1.999999 2.562929 2.957043 2.897239 3.893877 17 O 4.052974 4.411813 3.929213 2.928509 6.261347 18 H 1.084596 2.159015 3.446176 3.939946 2.466121 19 H 2.714162 2.802409 2.166501 1.084639 4.941961 6 7 8 9 10 6 H 0.000000 7 C 3.451614 0.000000 8 C 4.221391 2.818583 0.000000 9 H 3.719452 4.638259 2.704921 0.000000 10 C 4.926345 2.427207 1.356910 4.053616 0.000000 11 C 4.614594 1.357110 2.435592 4.873096 1.444082 12 H 4.926043 3.907579 1.089055 2.453779 2.136141 13 H 6.009178 3.391991 2.138173 4.770796 1.090219 14 H 5.566366 2.139903 3.397646 5.933775 2.179268 15 S 2.970984 4.351236 3.901233 2.806245 4.831262 16 O 2.205372 3.567411 4.129224 3.734154 4.769430 17 O 3.623337 5.673602 4.951488 3.076684 6.042034 18 H 1.816299 2.711378 4.626223 5.012154 4.858915 19 H 2.131433 4.232723 3.437004 1.790571 4.600894 11 12 13 14 15 11 C 0.000000 12 H 3.435001 0.000000 13 H 2.177812 2.491051 0.000000 14 H 1.087484 4.306670 2.465547 0.000000 15 S 5.028334 4.237346 5.733198 6.010251 0.000000 16 O 4.535612 4.785053 5.775837 5.439312 1.466402 17 O 6.363023 5.068519 6.906831 7.377300 1.430517 18 H 4.056079 5.569522 5.922568 4.776544 3.728698 19 H 4.934252 3.690435 5.549732 6.014962 2.529665 16 17 18 19 16 O 0.000000 17 O 2.598176 0.000000 18 H 2.397615 4.742242 0.000000 19 H 2.910155 2.786322 3.746447 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 0.101459 1.722138 0.848807 2 6 0 -0.866977 0.793926 0.517213 3 6 0 -0.593123 -0.626817 0.620274 4 6 0 0.630496 -1.095041 1.053067 5 1 0 -2.284971 2.288840 -0.195232 6 1 0 0.892421 1.531235 1.566299 7 6 0 -2.107905 1.216077 -0.110709 8 6 0 -1.595018 -1.547531 0.098651 9 1 0 0.869217 -2.150313 1.037161 10 6 0 -2.752518 -1.099309 -0.449521 11 6 0 -3.018417 0.315753 -0.560300 12 1 0 -1.384908 -2.612632 0.184983 13 1 0 -3.509807 -1.789758 -0.821506 14 1 0 -3.957289 0.627345 -1.012019 15 16 0 1.986053 -0.171113 -0.609184 16 8 0 1.433007 1.185420 -0.543640 17 8 0 3.262049 -0.614926 -0.138819 18 1 0 0.011696 2.765440 0.566299 19 1 0 1.238376 -0.561481 1.775726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506857 0.6909437 0.5914621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7825639949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Tutorial\XylyleneTSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422068996784E-02 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.35D-01 Max=5.41D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.93D-02 Max=6.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.79D-02 Max=2.83D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.72D-03 Max=7.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.66D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.58D-04 Max=3.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.35D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.33D-05 Max=3.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.53D-06 Max=8.15D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=2.61D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=6.46D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.35D-07 Max=9.09D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.86D-08 Max=2.31D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=7.41D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 110.55 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 -- -1.16626 -1.10214 -1.07670 -1.01728 -0.99113 Alpha occ. eigenvalues -- -0.90467 -0.84996 -0.77682 -0.75138 -0.71713 Alpha occ. eigenvalues -- -0.63662 -0.61309 -0.59230 -0.56611 -0.54661 Alpha occ. eigenvalues -- -0.53988 -0.53064 -0.51697 -0.51424 -0.49703 Alpha occ. eigenvalues -- -0.48046 -0.45834 -0.44658 -0.43704 -0.42754 Alpha occ. eigenvalues -- -0.39971 -0.37722 -0.34437 -0.31033 Alpha virt. eigenvalues -- -0.03778 -0.01589 0.02145 0.02987 0.04159 Alpha virt. eigenvalues -- 0.08785 0.09883 0.14010 0.14105 0.15880 Alpha virt. eigenvalues -- 0.16691 0.17829 0.18347 0.18924 0.20216 Alpha virt. eigenvalues -- 0.20429 0.20672 0.20992 0.21289 0.21990 Alpha virt. eigenvalues -- 0.22224 0.22357 0.23648 0.27175 0.28134 Alpha virt. eigenvalues -- 0.28748 0.29265 0.32383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047379 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.783340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.562199 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858410 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855891 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.059460 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.266009 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823458 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.049588 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.229027 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839041 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845205 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.799404 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638176 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.637398 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853476 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820885 Mulliken charges: 1 1 C -0.047379 2 C -0.172149 3 C 0.216660 4 C -0.562199 5 H 0.141590 6 H 0.144109 7 C -0.059460 8 C -0.266009 9 H 0.176542 10 C -0.049588 11 C -0.229027 12 H 0.160959 13 H 0.140495 14 H 0.154795 15 S 1.200596 16 O -0.638176 17 O -0.637398 18 H 0.146524 19 H 0.179115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243253 2 C -0.172149 3 C 0.216660 4 C -0.206541 7 C 0.082130 8 C -0.105050 10 C 0.090907 11 C -0.074232 15 S 1.200596 16 O -0.638176 17 O -0.637398 APT charges: 1 1 C 0.123134 2 C -0.485147 3 C 0.533567 4 C -0.918339 5 H 0.158985 6 H 0.121595 7 C 0.065571 8 C -0.426508 9 H 0.222144 10 C 0.141315 11 C -0.469253 12 H 0.185137 13 H 0.172169 14 H 0.203240 15 S 1.411962 16 O -0.545876 17 O -0.856253 18 H 0.176485 19 H 0.186075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.421213 2 C -0.485147 3 C 0.533567 4 C -0.510119 7 C 0.224556 8 C -0.241371 10 C 0.313484 11 C -0.266013 15 S 1.411962 16 O -0.545876 17 O -0.856253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8168 Y= 0.6713 Z= -0.4007 Tot= 2.9233 N-N= 3.377825639949D+02 E-N=-6.040915666450D+02 KE=-3.430488098527D+01 Exact polarizability: 167.291 -9.799 115.893 13.134 -0.295 48.469 Approx polarizability: 134.023 -15.026 107.354 15.021 -1.911 39.227 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 --- -488.3838 -0.0555 -0.0266 -0.0087 7.5747 19.9581 Low frequencies --- 31.4077 71.7122 107.2273 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 78.3982629 34.4898980 39.4343072 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 -- -488.3838 71.6636 106.8960 Red. masses -- 8.2627 7.4899 5.1486 Frc consts -- 1.1612 0.0227 0.0347 IR Inten -- 41.6368 3.3211 1.2998 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.11 -0.33 0.03 -0.04 -0.11 0.03 0.06 0.00 2 6 0.00 -0.07 -0.07 0.00 -0.02 -0.04 0.00 0.05 0.11 3 6 -0.03 0.04 -0.06 -0.01 -0.03 -0.13 0.05 0.05 0.07 4 6 0.22 0.10 -0.26 -0.02 -0.07 -0.15 0.04 0.08 0.14 5 1 0.04 -0.01 0.03 -0.10 0.03 0.25 -0.15 0.02 0.36 6 1 -0.07 -0.01 0.18 0.11 -0.06 -0.20 0.11 0.09 -0.09 7 6 0.05 -0.01 0.03 -0.09 0.03 0.15 -0.04 0.03 0.18 8 6 0.02 0.02 0.03 -0.05 0.01 -0.13 0.18 0.04 -0.14 9 1 0.13 0.08 -0.21 -0.04 -0.07 -0.20 0.06 0.08 0.18 10 6 -0.01 0.03 0.01 -0.12 0.05 0.05 0.21 0.02 -0.21 11 6 0.00 -0.02 0.01 -0.15 0.06 0.22 0.07 0.01 0.01 12 1 0.01 0.02 0.02 -0.02 0.01 -0.27 0.26 0.05 -0.26 13 1 0.01 0.00 0.01 -0.15 0.08 0.07 0.32 0.00 -0.42 14 1 0.01 0.02 0.03 -0.23 0.09 0.39 0.05 -0.02 0.03 15 16 -0.11 -0.05 0.11 0.13 -0.05 0.00 -0.11 -0.10 0.01 16 8 -0.25 0.09 0.27 -0.03 -0.10 -0.23 -0.14 -0.09 -0.15 17 8 -0.01 0.03 0.02 0.10 0.22 0.34 -0.08 0.02 0.02 18 1 0.32 -0.12 -0.41 0.02 -0.03 -0.09 0.00 0.05 -0.03 19 1 -0.10 -0.07 0.15 -0.03 -0.12 -0.09 0.00 0.10 0.16 4 5 6 A A A Frequencies -- 118.3739 170.8825 223.5802 Red. masses -- 5.5546 12.3413 5.6774 Frc consts -- 0.0459 0.2123 0.1672 IR Inten -- 4.1192 6.6188 62.3622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 -0.11 0.06 0.00 0.06 0.18 -0.11 -0.23 2 6 -0.06 0.06 -0.08 0.10 -0.02 0.00 0.09 -0.09 -0.08 3 6 0.02 0.08 -0.10 0.10 -0.02 -0.04 -0.04 -0.11 0.05 4 6 0.03 0.14 -0.03 0.13 -0.03 -0.16 -0.18 -0.14 0.34 5 1 -0.28 -0.03 0.16 0.11 -0.04 -0.07 0.11 -0.02 0.05 6 1 -0.10 0.16 -0.09 0.11 -0.04 0.00 0.10 -0.04 -0.12 7 6 -0.17 -0.02 0.08 0.11 -0.04 -0.02 0.07 -0.03 0.02 8 6 0.11 0.02 -0.15 0.08 -0.05 0.04 -0.03 -0.05 -0.10 9 1 0.07 0.15 0.01 0.16 -0.02 -0.24 -0.17 -0.13 0.41 10 6 0.01 -0.06 0.00 0.06 -0.05 0.08 -0.02 0.01 -0.05 11 6 -0.16 -0.07 0.17 0.10 -0.05 0.02 -0.02 0.02 0.11 12 1 0.24 0.03 -0.30 0.08 -0.04 0.08 -0.02 -0.06 -0.23 13 1 0.05 -0.10 -0.01 0.03 -0.05 0.16 -0.02 0.05 -0.15 14 1 -0.27 -0.13 0.35 0.11 -0.06 0.00 -0.08 0.07 0.28 15 16 0.05 0.00 0.06 -0.12 0.12 -0.17 0.00 0.14 0.02 16 8 0.18 0.05 0.11 0.10 0.21 -0.11 0.02 0.13 -0.05 17 8 -0.01 -0.28 -0.05 -0.46 -0.23 0.46 -0.06 -0.02 -0.04 18 1 -0.12 0.09 -0.17 0.01 0.02 0.16 0.18 -0.12 -0.29 19 1 -0.07 0.17 0.02 0.19 -0.08 -0.17 -0.14 -0.04 0.21 7 8 9 A A A Frequencies -- 247.1802 303.0524 314.3058 Red. masses -- 3.8438 11.4580 7.6050 Frc consts -- 0.1384 0.6200 0.4426 IR Inten -- 13.8331 47.9940 85.1375 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.14 -0.07 0.05 0.04 -0.05 0.10 -0.07 2 6 -0.08 -0.01 0.11 0.02 -0.03 0.06 0.07 -0.02 0.02 3 6 -0.08 0.00 0.13 0.06 -0.02 -0.05 0.02 -0.04 -0.02 4 6 -0.01 -0.01 -0.07 0.08 -0.07 -0.12 0.03 -0.17 -0.16 5 1 -0.24 -0.02 0.43 0.14 0.01 -0.11 -0.02 -0.03 0.16 6 1 0.05 0.06 -0.14 0.03 0.11 -0.06 0.13 0.24 -0.24 7 6 -0.12 -0.02 0.19 0.07 0.01 -0.03 0.02 -0.04 0.07 8 6 -0.12 0.00 0.18 0.02 0.01 -0.03 -0.04 -0.02 0.05 9 1 -0.01 0.00 -0.15 0.10 -0.07 -0.36 -0.06 -0.20 -0.40 10 6 0.03 0.00 -0.15 -0.02 0.03 0.09 -0.01 -0.01 -0.02 11 6 0.02 -0.01 -0.12 0.05 0.04 -0.03 0.05 -0.01 -0.03 12 1 -0.22 -0.01 0.38 0.00 0.00 -0.06 -0.10 -0.03 0.14 13 1 0.13 0.00 -0.34 -0.10 0.05 0.22 -0.02 0.00 -0.02 14 1 0.09 0.00 -0.25 0.11 0.06 -0.13 0.08 0.03 -0.08 15 16 0.10 0.05 -0.05 0.12 0.20 0.25 -0.18 -0.05 0.23 16 8 0.04 0.03 -0.02 -0.42 -0.06 -0.33 0.31 0.17 -0.21 17 8 0.02 -0.08 0.03 0.01 -0.35 -0.09 0.01 0.11 -0.11 18 1 0.03 -0.04 -0.26 -0.21 0.06 0.12 -0.21 0.08 -0.11 19 1 0.06 -0.04 -0.11 0.01 -0.23 0.05 0.01 -0.41 0.04 10 11 12 A A A Frequencies -- 356.2053 422.4942 443.1577 Red. masses -- 2.9202 2.6798 2.5519 Frc consts -- 0.2183 0.2818 0.2953 IR Inten -- 29.2214 6.8564 6.8995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.21 -0.10 0.14 -0.03 0.08 0.08 -0.01 -0.04 2 6 0.04 0.03 0.02 0.00 0.16 -0.05 -0.06 0.06 0.13 3 6 0.05 0.02 0.05 -0.05 0.15 0.02 -0.02 0.06 -0.03 4 6 -0.04 -0.23 -0.01 -0.12 -0.08 -0.05 -0.07 -0.02 0.03 5 1 0.05 -0.01 -0.07 -0.15 -0.01 -0.14 -0.10 -0.02 0.06 6 1 -0.08 0.48 -0.05 0.07 -0.32 0.09 0.11 -0.03 -0.07 7 6 0.04 -0.01 -0.02 -0.05 0.01 -0.07 -0.06 -0.01 0.08 8 6 0.05 0.04 -0.01 0.04 0.04 0.06 0.07 0.02 -0.13 9 1 -0.22 -0.27 -0.20 -0.35 -0.14 -0.23 -0.11 -0.03 -0.06 10 6 0.04 0.01 0.01 0.05 -0.10 -0.04 -0.08 -0.05 0.16 11 6 0.01 0.00 0.03 -0.02 -0.10 0.06 0.07 -0.04 -0.14 12 1 0.07 0.04 -0.05 0.14 0.06 0.13 0.19 0.03 -0.27 13 1 0.06 0.00 0.00 0.16 -0.15 -0.15 -0.24 -0.07 0.52 14 1 0.00 0.00 0.07 -0.11 -0.17 0.18 0.25 -0.05 -0.51 15 16 0.01 0.00 -0.05 0.01 0.01 0.02 0.01 0.00 -0.01 16 8 -0.07 -0.06 0.13 -0.01 0.00 -0.03 0.02 0.01 0.01 17 8 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 18 1 -0.24 0.13 -0.35 0.37 0.03 0.25 0.13 -0.01 -0.08 19 1 0.14 -0.44 -0.03 0.04 -0.33 -0.02 -0.09 -0.11 0.10 13 14 15 A A A Frequencies -- 456.1181 495.3566 560.2461 Red. masses -- 2.9417 4.8533 6.7276 Frc consts -- 0.3606 0.7017 1.2441 IR Inten -- 8.2903 0.5895 1.5717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.08 0.20 0.05 -0.12 -0.09 -0.09 2 6 -0.10 -0.02 0.21 0.16 0.07 0.09 -0.16 -0.01 -0.05 3 6 -0.11 -0.01 0.23 -0.17 -0.01 -0.10 -0.15 -0.05 -0.04 4 6 0.04 0.05 -0.06 -0.14 0.15 -0.08 -0.15 0.01 -0.09 5 1 0.29 -0.02 -0.55 0.09 -0.08 -0.02 0.00 0.33 -0.05 6 1 -0.02 0.05 0.02 0.15 0.41 0.02 -0.14 -0.10 -0.07 7 6 0.07 -0.02 -0.13 0.17 -0.06 0.06 -0.02 0.35 -0.01 8 6 0.02 0.02 -0.07 -0.14 -0.14 -0.05 0.12 -0.33 0.04 9 1 0.11 0.07 -0.26 0.01 0.19 0.08 -0.13 0.01 -0.12 10 6 -0.02 0.01 -0.02 -0.12 -0.16 -0.08 0.25 0.03 0.13 11 6 -0.06 0.00 0.07 0.17 -0.09 0.11 0.24 0.08 0.12 12 1 0.18 0.02 -0.43 -0.04 -0.11 0.01 0.14 -0.31 -0.02 13 1 0.08 0.00 -0.21 -0.18 -0.02 -0.18 0.10 0.22 0.05 14 1 -0.06 0.02 0.08 0.18 0.06 0.17 0.17 -0.17 0.05 15 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 8 0.05 0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.01 0.02 17 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 18 1 0.07 -0.09 -0.25 -0.10 0.16 -0.06 -0.06 -0.09 -0.15 19 1 0.04 -0.04 0.00 -0.27 0.37 -0.13 -0.14 0.02 -0.10 16 17 18 A A A Frequencies -- 713.5847 734.3923 757.5604 Red. masses -- 2.9135 1.1056 1.0970 Frc consts -- 0.8741 0.3513 0.3709 IR Inten -- 6.4642 26.8803 5.4825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.02 0.00 0.05 0.00 0.00 -0.04 2 6 0.12 -0.01 -0.24 0.01 -0.01 -0.02 0.01 -0.01 -0.03 3 6 -0.11 -0.02 0.26 -0.01 0.00 0.01 -0.02 0.00 0.03 4 6 0.02 0.03 -0.06 0.00 0.02 0.04 0.00 0.03 0.04 5 1 -0.19 0.00 0.42 -0.10 0.00 0.23 0.03 0.00 -0.05 6 1 -0.13 -0.05 0.13 -0.27 0.07 0.33 0.28 -0.08 -0.36 7 6 -0.01 -0.01 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 0.01 9 1 -0.03 0.01 -0.05 0.19 0.07 -0.44 0.19 0.08 -0.45 10 6 -0.05 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 11 6 0.04 0.00 -0.06 0.02 0.00 -0.02 0.00 0.00 0.01 12 1 0.25 -0.01 -0.60 -0.09 0.00 0.18 0.00 -0.01 0.00 13 1 -0.03 0.01 0.00 -0.10 0.00 0.19 0.01 0.01 -0.03 14 1 0.08 0.02 -0.13 -0.09 0.01 0.21 0.02 0.00 -0.03 15 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 8 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.04 0.05 0.12 0.22 -0.08 -0.35 -0.31 0.11 0.46 19 1 0.23 0.03 -0.23 -0.22 -0.17 0.35 -0.23 -0.18 0.36 19 20 21 A A A Frequencies -- 813.0940 824.0727 839.4677 Red. masses -- 1.3216 5.3961 3.0861 Frc consts -- 0.5148 2.1590 1.2814 IR Inten -- 31.8668 4.0934 109.6938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.11 -0.09 -0.08 0.04 0.03 -0.02 2 6 0.01 -0.01 -0.05 -0.11 -0.01 -0.03 0.03 0.08 0.00 3 6 0.03 0.01 -0.06 0.10 0.04 0.06 0.06 -0.06 0.00 4 6 0.01 -0.01 0.03 0.14 -0.02 0.06 0.04 -0.02 0.01 5 1 0.13 0.01 -0.27 -0.12 0.18 -0.03 -0.02 0.03 -0.17 6 1 -0.22 0.02 0.24 -0.09 -0.26 -0.14 0.15 -0.14 -0.16 7 6 -0.02 0.01 0.06 0.03 0.22 0.00 -0.06 0.04 -0.01 8 6 -0.03 0.01 0.05 -0.09 0.19 -0.06 -0.04 -0.06 -0.01 9 1 0.04 0.00 -0.07 -0.01 -0.06 0.06 0.49 0.10 -0.31 10 6 -0.03 -0.01 0.03 -0.22 -0.22 -0.13 -0.02 -0.02 0.00 11 6 0.00 -0.01 0.06 0.29 -0.09 0.13 -0.04 0.01 0.02 12 1 0.11 0.02 -0.22 0.01 0.21 0.11 -0.06 -0.06 -0.03 13 1 0.20 0.00 -0.46 -0.32 -0.11 -0.02 0.03 0.02 -0.18 14 1 0.28 0.01 -0.52 0.22 0.01 0.26 0.06 -0.04 -0.24 15 16 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.09 0.05 16 8 -0.01 0.04 -0.02 0.01 -0.01 0.01 0.07 -0.25 0.05 17 8 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.14 0.07 -0.04 18 1 0.09 -0.02 -0.12 -0.07 -0.06 0.07 0.46 -0.01 -0.23 19 1 -0.16 -0.09 0.23 0.35 -0.16 -0.02 0.06 0.17 -0.13 22 23 24 A A A Frequencies -- 880.8329 897.3814 946.1449 Red. masses -- 3.9405 1.4938 1.5125 Frc consts -- 1.8013 0.7087 0.7977 IR Inten -- 19.8416 4.5715 6.1830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.17 -0.03 0.01 -0.02 0.00 0.06 -0.05 0.06 2 6 0.02 -0.13 -0.05 -0.03 0.00 0.06 0.02 -0.01 0.00 3 6 -0.04 0.12 -0.05 0.03 0.00 -0.08 0.02 0.02 -0.02 4 6 -0.15 0.13 -0.06 0.00 -0.02 0.00 0.05 0.10 0.05 5 1 0.26 -0.11 0.12 -0.23 0.01 0.41 -0.11 0.04 0.14 6 1 -0.01 0.04 -0.08 0.07 0.06 -0.06 0.21 0.41 -0.02 7 6 0.13 -0.15 0.07 0.03 0.01 -0.08 -0.03 0.04 -0.05 8 6 0.07 0.19 0.04 -0.05 0.02 0.11 -0.02 -0.09 -0.03 9 1 -0.40 0.06 -0.23 0.10 0.01 0.03 -0.40 -0.04 -0.15 10 6 0.05 0.03 0.04 -0.03 -0.01 0.06 -0.03 -0.02 0.01 11 6 0.05 -0.01 0.05 0.04 0.00 -0.07 -0.04 0.02 0.00 12 1 0.19 0.21 0.12 0.29 0.03 -0.55 -0.08 -0.08 0.04 13 1 0.20 -0.09 -0.02 0.17 -0.02 -0.32 -0.01 0.05 -0.18 14 1 0.17 0.15 -0.09 -0.17 -0.03 0.34 0.00 -0.04 -0.13 15 16 0.00 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.06 -0.14 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 17 8 -0.09 0.04 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.32 -0.24 -0.23 -0.05 -0.03 -0.05 -0.28 -0.12 -0.20 19 1 -0.01 -0.03 -0.08 -0.17 0.04 0.10 0.43 -0.37 0.02 25 26 27 A A A Frequencies -- 957.4160 963.2229 985.7192 Red. masses -- 1.5355 1.5228 1.6808 Frc consts -- 0.8293 0.8324 0.9622 IR Inten -- 2.9954 1.5621 4.0478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.05 -0.05 0.05 -0.06 -0.01 0.01 -0.01 2 6 -0.02 0.00 0.01 -0.04 0.01 0.05 -0.01 0.00 0.02 3 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.08 0.04 0.00 0.02 0.01 0.01 0.01 0.00 5 1 0.23 -0.05 -0.26 -0.19 -0.05 0.52 -0.13 -0.01 0.27 6 1 -0.19 -0.34 0.04 -0.13 -0.38 -0.05 -0.01 -0.06 -0.01 7 6 0.01 -0.06 0.08 0.09 -0.05 -0.09 0.04 -0.01 -0.07 8 6 -0.04 -0.08 0.04 0.03 -0.03 -0.07 -0.05 -0.02 0.09 9 1 -0.35 -0.03 -0.11 -0.09 -0.01 -0.03 -0.07 -0.01 0.03 10 6 0.00 0.02 -0.02 -0.03 0.02 0.07 0.07 0.00 -0.14 11 6 0.03 0.02 -0.07 -0.02 0.00 0.06 -0.06 0.00 0.12 12 1 0.05 -0.08 -0.28 -0.18 -0.04 0.27 0.17 -0.01 -0.38 13 1 -0.11 0.10 0.05 0.13 0.07 -0.35 -0.30 0.01 0.58 14 1 -0.12 0.12 0.33 0.15 0.10 -0.22 0.22 0.03 -0.43 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 8 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.28 0.11 0.15 0.26 0.12 0.19 0.04 0.02 0.02 19 1 0.29 -0.31 0.07 0.13 -0.06 -0.05 -0.01 -0.07 0.07 28 29 30 A A A Frequencies -- 1033.5491 1065.9820 1109.3375 Red. masses -- 1.3889 1.2830 1.7671 Frc consts -- 0.8742 0.8590 1.2813 IR Inten -- 114.0762 32.9523 3.9716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.08 -0.01 -0.08 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 3 6 -0.03 -0.01 0.05 0.00 0.01 -0.01 -0.01 -0.04 -0.01 4 6 0.08 0.01 -0.08 -0.01 -0.01 0.02 0.00 0.02 0.01 5 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.50 -0.16 -0.26 6 1 -0.04 0.02 0.06 -0.46 0.18 0.55 0.02 0.05 0.00 7 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 8 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 9 1 -0.32 -0.10 0.55 0.09 0.02 -0.11 -0.04 0.00 -0.05 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.16 0.02 11 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.04 12 1 -0.08 -0.02 0.08 0.01 0.00 0.01 -0.55 -0.06 -0.28 13 1 0.00 0.02 -0.04 0.00 -0.01 0.00 -0.06 0.27 -0.02 14 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.03 -0.33 0.01 15 16 0.03 0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.06 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.02 -0.02 -0.05 0.02 -0.02 -0.01 0.00 0.00 18 1 -0.04 0.04 0.08 -0.38 0.11 0.47 -0.05 -0.02 -0.02 19 1 -0.44 -0.22 0.53 0.10 0.06 -0.13 0.07 -0.02 -0.03 31 32 33 A A A Frequencies -- 1162.9559 1168.7141 1194.2526 Red. masses -- 7.0414 1.4175 1.0607 Frc consts -- 5.6110 1.1407 0.8914 IR Inten -- 259.4343 39.9464 2.3883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.07 0.01 -0.05 0.00 -0.01 0.00 0.00 2 6 -0.04 0.03 -0.05 -0.04 0.06 -0.03 0.03 -0.03 0.01 3 6 0.01 0.06 0.01 0.02 0.08 0.02 0.01 0.04 0.01 4 6 0.00 -0.04 0.03 0.02 -0.04 -0.01 -0.01 0.00 0.00 5 1 -0.14 -0.07 -0.07 -0.30 -0.12 -0.16 0.27 0.04 0.13 6 1 0.24 -0.04 -0.26 -0.02 0.06 0.04 -0.01 -0.04 -0.01 7 6 0.01 -0.05 0.01 0.01 -0.07 0.01 -0.01 -0.01 -0.01 8 6 0.01 -0.05 0.00 0.01 -0.06 0.00 -0.02 0.01 -0.01 9 1 0.15 0.01 -0.13 0.17 0.00 0.10 0.01 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.21 0.01 0.10 0.29 0.01 0.14 0.23 0.07 0.12 13 1 -0.21 0.28 -0.10 -0.34 0.47 -0.16 -0.36 0.49 -0.16 14 1 0.11 0.40 0.06 0.14 0.51 0.07 -0.16 -0.63 -0.09 15 16 0.22 -0.17 0.06 -0.03 0.02 -0.01 0.00 0.00 0.00 16 8 -0.08 0.20 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 17 8 -0.37 0.13 -0.13 0.05 -0.02 0.02 0.00 0.00 0.00 18 1 0.03 -0.07 -0.25 -0.18 -0.06 -0.04 0.03 0.00 0.00 19 1 0.06 0.14 -0.16 -0.05 0.02 0.02 -0.03 0.03 0.00 34 35 36 A A A Frequencies -- 1272.5880 1300.6463 1320.0055 Red. masses -- 1.3106 1.1488 1.2054 Frc consts -- 1.2505 1.1450 1.2375 IR Inten -- 0.7693 28.2133 26.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 2 6 0.05 -0.07 0.03 -0.03 0.05 -0.02 -0.05 -0.03 -0.02 3 6 -0.05 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 -0.01 0.03 0.01 -0.03 0.00 -0.01 -0.01 0.01 0.00 5 1 -0.56 -0.09 -0.28 0.16 0.01 0.08 0.21 0.04 0.11 6 1 -0.01 -0.07 -0.01 -0.01 -0.08 -0.01 0.14 0.61 -0.01 7 6 0.01 0.03 0.00 0.03 -0.03 0.01 -0.04 0.00 -0.02 8 6 -0.02 0.03 -0.01 -0.02 -0.01 -0.01 0.02 0.04 0.01 9 1 -0.02 0.02 0.02 0.58 0.14 0.37 0.07 0.02 0.06 10 6 -0.01 0.04 0.00 0.00 0.04 0.00 0.01 0.02 0.01 11 6 0.00 0.02 0.00 0.01 -0.01 0.01 0.01 -0.06 0.01 12 1 0.62 0.17 0.30 0.03 0.01 0.02 0.08 0.05 0.04 13 1 0.07 -0.07 0.03 0.11 -0.13 0.05 -0.08 0.14 -0.04 14 1 -0.04 -0.11 -0.02 -0.02 -0.13 -0.01 0.08 0.21 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.14 -0.04 -0.09 0.52 0.13 0.34 19 1 0.12 -0.15 0.01 0.32 -0.51 0.07 0.09 -0.14 0.00 37 38 39 A A A Frequencies -- 1363.0554 1379.4506 1454.8553 Red. masses -- 2.0270 2.0316 6.2285 Frc consts -- 2.2189 2.2777 7.7673 IR Inten -- 7.3958 27.8313 12.8291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.02 0.07 0.06 0.04 -0.04 -0.01 -0.03 2 6 -0.07 0.07 -0.04 -0.10 0.07 -0.04 0.24 -0.24 0.11 3 6 0.04 0.10 0.03 -0.06 -0.08 -0.02 0.13 0.29 0.07 4 6 0.06 -0.04 0.02 0.09 -0.03 0.05 -0.06 0.00 -0.04 5 1 -0.14 -0.10 -0.07 0.47 0.08 0.23 0.10 0.05 0.05 6 1 0.06 0.44 -0.02 0.02 -0.20 0.01 -0.04 -0.11 0.00 7 6 0.10 -0.07 0.05 -0.03 -0.02 -0.02 -0.25 0.04 -0.12 8 6 -0.09 -0.10 -0.05 -0.05 -0.01 -0.02 -0.21 -0.13 -0.11 9 1 -0.08 -0.06 -0.08 -0.25 -0.11 -0.18 0.18 0.08 0.09 10 6 -0.04 0.07 -0.02 -0.02 0.14 -0.01 0.03 0.19 0.02 11 6 0.03 0.08 0.02 0.04 -0.13 0.02 0.09 -0.17 0.04 12 1 0.18 -0.01 0.08 0.44 0.11 0.22 0.14 0.02 0.07 13 1 0.28 -0.38 0.13 0.14 -0.10 0.07 0.31 -0.24 0.14 14 1 -0.10 -0.44 -0.05 0.08 0.10 0.04 0.19 0.40 0.10 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.26 0.02 0.20 -0.29 -0.02 -0.18 0.18 0.00 0.07 19 1 -0.12 0.21 0.00 -0.04 0.21 -0.05 -0.07 0.01 0.02 40 41 42 A A A Frequencies -- 1538.1983 1621.4829 1635.0491 Red. masses -- 7.3595 9.5390 9.9196 Frc consts -- 10.2594 14.7767 15.6245 IR Inten -- 139.0974 131.4133 29.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.22 -0.11 0.25 0.23 0.11 -0.06 -0.06 -0.03 2 6 0.21 0.42 0.07 -0.38 -0.21 -0.15 0.06 0.04 0.02 3 6 0.24 -0.31 0.09 0.44 -0.12 0.18 0.24 -0.02 0.10 4 6 -0.14 0.13 -0.11 -0.31 0.13 -0.14 -0.19 0.06 -0.08 5 1 0.29 0.03 0.12 -0.06 -0.09 -0.02 0.00 0.18 0.00 6 1 -0.23 0.09 0.08 0.17 -0.07 0.08 -0.05 0.01 -0.03 7 6 -0.12 -0.07 -0.05 -0.04 -0.11 -0.03 0.24 0.26 0.12 8 6 -0.13 0.04 -0.05 -0.06 -0.02 -0.03 0.31 -0.16 0.14 9 1 -0.18 0.06 0.04 0.00 0.17 0.05 0.02 0.10 0.04 10 6 0.08 -0.02 0.04 -0.03 -0.02 -0.01 -0.35 0.26 -0.16 11 6 0.05 0.04 0.02 0.12 0.15 0.06 -0.20 -0.37 -0.10 12 1 0.27 0.11 0.11 0.13 0.04 0.05 0.09 -0.17 0.03 13 1 0.06 0.00 0.02 0.07 -0.12 0.03 -0.18 -0.03 -0.09 14 1 0.06 0.08 0.02 0.06 -0.11 0.03 -0.17 -0.10 -0.09 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.05 0.06 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.16 0.01 -0.10 0.14 -0.08 0.00 -0.04 0.02 19 1 -0.14 -0.18 0.15 -0.16 -0.14 -0.03 -0.11 -0.07 -0.05 43 44 45 A A A Frequencies -- 1725.0416 2704.9362 2710.9823 Red. masses -- 9.6286 1.0968 1.0939 Frc consts -- 16.8815 4.7280 4.7366 IR Inten -- 59.3118 36.1529 62.5791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.00 0.00 0.00 2 6 0.10 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.07 -0.04 5 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.02 0.58 -0.10 0.52 0.03 0.00 0.03 7 6 -0.34 -0.23 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.40 -0.08 0.19 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.15 0.52 -0.01 10 6 -0.37 0.15 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.00 13 1 0.02 -0.27 0.00 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.08 -0.25 0.04 0.01 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 0.02 -0.59 0.13 0.00 -0.04 0.01 19 1 0.02 -0.01 -0.02 -0.03 -0.03 -0.03 0.49 0.37 0.56 46 47 48 A A A Frequencies -- 2744.2170 2747.0326 2755.9992 Red. masses -- 1.0704 1.0698 1.0547 Frc consts -- 4.7494 4.7566 4.7197 IR Inten -- 53.8878 47.5566 98.9827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 1 -0.11 0.67 -0.05 -0.10 0.64 -0.05 0.00 0.00 0.00 6 1 -0.04 0.01 -0.03 -0.05 0.01 -0.05 -0.40 0.10 -0.37 7 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 8 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 9 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.03 -0.12 0.00 10 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.01 0.01 12 1 -0.07 0.34 -0.03 0.06 -0.32 0.03 -0.05 0.22 -0.02 13 1 -0.37 -0.33 -0.18 0.47 0.42 0.23 0.01 0.01 0.01 14 1 0.31 -0.10 0.15 0.05 -0.02 0.03 -0.24 0.08 -0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.05 0.02 0.06 -0.70 0.19 19 1 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.05 0.04 0.06 49 50 51 A A A Frequencies -- 2757.4170 2765.9573 2776.9223 Red. masses -- 1.0705 1.0770 1.0542 Frc consts -- 4.7958 4.8545 4.7896 IR Inten -- 179.1941 208.1749 129.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 5 1 -0.02 0.10 -0.01 0.05 -0.30 0.02 0.01 -0.07 0.01 6 1 0.14 -0.04 0.13 -0.05 0.01 -0.05 -0.06 0.01 -0.06 7 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 8 6 0.01 -0.06 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 0.01 -0.05 0.00 0.04 -0.17 0.00 -0.18 0.78 0.02 10 6 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 11 6 0.02 -0.01 0.01 -0.05 0.02 -0.03 -0.01 0.00 0.00 12 1 -0.15 0.76 -0.06 -0.06 0.28 -0.02 -0.03 0.16 -0.01 13 1 0.25 0.23 0.12 0.24 0.22 0.12 0.07 0.07 0.04 14 1 -0.32 0.10 -0.15 0.69 -0.22 0.33 0.09 -0.03 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.25 -0.07 0.01 -0.10 0.03 0.01 -0.11 0.03 19 1 0.04 0.03 0.05 0.07 0.06 0.09 -0.29 -0.27 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 880.067212611.994693051.32182 X 0.99982 0.00193 0.01861 Y -0.00203 0.99998 0.00535 Z -0.01860 -0.00538 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09842 0.03316 0.02839 Rotational constants (GHZ): 2.05069 0.69094 0.59146 1 imaginary frequencies ignored. Zero-point vibrational energy 346384.9 (Joules/Mol) 82.78797 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.11 153.80 170.31 245.86 321.68 (Kelvin) 355.64 436.02 452.22 512.50 607.87 637.60 656.25 712.71 806.07 1026.69 1056.63 1089.96 1169.86 1185.66 1207.81 1267.32 1291.13 1361.29 1377.51 1385.86 1418.23 1487.04 1533.71 1596.09 1673.23 1681.52 1718.26 1830.97 1871.34 1899.19 1961.13 1984.72 2093.21 2213.12 2332.95 2352.47 2481.95 3891.80 3900.49 3948.31 3952.36 3965.26 3967.30 3979.59 3995.37 Zero-point correction= 0.131931 (Hartree/Particle) Thermal correction to Energy= 0.142003 Thermal correction to Enthalpy= 0.142948 Thermal correction to Gibbs Free Energy= 0.096186 Sum of electronic and zero-point Energies= 0.127710 Sum of electronic and thermal Energies= 0.137783 Sum of electronic and thermal Enthalpies= 0.138727 Sum of electronic and thermal Free Energies= 0.091966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.109 38.044 98.417 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.329 Vibrational 87.331 32.083 26.823 Vibration 1 0.598 1.968 4.107 Vibration 2 0.606 1.944 3.325 Vibration 3 0.609 1.934 3.127 Vibration 4 0.626 1.878 2.426 Vibration 5 0.649 1.805 1.930 Vibration 6 0.661 1.767 1.751 Vibration 7 0.694 1.668 1.400 Vibration 8 0.702 1.646 1.340 Vibration 9 0.732 1.563 1.139 Vibration 10 0.785 1.421 0.884 Vibration 11 0.803 1.376 0.817 Vibration 12 0.814 1.347 0.777 Vibration 13 0.851 1.260 0.670 Vibration 14 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.572072D-44 -44.242549 -101.872234 Total V=0 0.276302D+17 16.441384 37.857686 Vib (Bot) 0.704859D-58 -58.151898 -133.899693 Vib (Bot) 1 0.287728D+01 0.458982 1.056844 Vib (Bot) 2 0.191724D+01 0.282676 0.650885 Vib (Bot) 3 0.172702D+01 0.237297 0.546397 Vib (Bot) 4 0.117898D+01 0.071508 0.164654 Vib (Bot) 5 0.883374D+00 -0.053856 -0.124007 Vib (Bot) 6 0.790643D+00 -0.102020 -0.234909 Vib (Bot) 7 0.626455D+00 -0.203110 -0.467678 Vib (Bot) 8 0.600110D+00 -0.221769 -0.510643 Vib (Bot) 9 0.515860D+00 -0.287468 -0.661919 Vib (Bot) 10 0.414809D+00 -0.382152 -0.879938 Vib (Bot) 11 0.389107D+00 -0.409931 -0.943900 Vib (Bot) 12 0.374098D+00 -0.427014 -0.983237 Vib (Bot) 13 0.333152D+00 -0.477357 -1.099155 Vib (Bot) 14 0.277352D+00 -0.556969 -1.282469 Vib (V=0) 0.340436D+03 2.532035 5.830227 Vib (V=0) 1 0.342040D+01 0.534076 1.229757 Vib (V=0) 2 0.248136D+01 0.394690 0.908808 Vib (V=0) 3 0.229794D+01 0.361339 0.832014 Vib (V=0) 4 0.178063D+01 0.250573 0.576965 Vib (V=0) 5 0.151506D+01 0.180430 0.415456 Vib (V=0) 6 0.143548D+01 0.156996 0.361497 Vib (V=0) 7 0.130153D+01 0.114453 0.263539 Vib (V=0) 8 0.128111D+01 0.107586 0.247726 Vib (V=0) 9 0.121841D+01 0.085793 0.197546 Vib (V=0) 10 0.114967D+01 0.060572 0.139472 Vib (V=0) 11 0.113356D+01 0.054446 0.125367 Vib (V=0) 12 0.112446D+01 0.050944 0.117302 Vib (V=0) 13 0.110082D+01 0.041718 0.096060 Vib (V=0) 14 0.107177D+01 0.030103 0.069314 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.948057D+06 5.976834 13.762170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002460332 -0.002515345 -0.005444603 2 6 0.000047985 0.000040778 0.000010596 3 6 -0.000005861 -0.000015361 -0.000036603 4 6 0.002077663 0.001739260 -0.005549152 5 1 -0.000013406 0.000002889 -0.000006824 6 1 -0.000018010 0.000004571 -0.000006646 7 6 -0.000000469 0.000050447 0.000010085 8 6 -0.000004908 -0.000021807 0.000024201 9 1 -0.000001959 -0.000003326 0.000000802 10 6 -0.000018408 0.000001647 -0.000010552 11 6 -0.000027238 -0.000014302 0.000003101 12 1 -0.000005856 -0.000003692 0.000001588 13 1 0.000008176 0.000002049 0.000002367 14 1 0.000008306 0.000000433 -0.000007893 15 16 -0.002036951 -0.001808862 0.005497105 16 8 -0.002450469 0.002549695 0.005460472 17 8 0.000018799 -0.000004978 0.000021297 18 1 -0.000029809 0.000003252 0.000005878 19 1 -0.000007917 -0.000007349 0.000024781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005549152 RMS 0.001676121 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 0.006403603 RMS 0.000913440 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 --- 0.00398 0.00794 0.00905 0.01130 0.01395 Eigenvalues --- 0.01943 0.02185 0.02324 0.02347 0.02792 Eigenvalues --- 0.02987 0.03098 0.03517 0.04621 0.05437 Eigenvalues --- 0.08108 0.08477 0.08896 0.10223 0.10763 Eigenvalues --- 0.10947 0.11103 0.11223 0.11474 0.13415 Eigenvalues --- 0.14860 0.15067 0.15459 0.16580 0.21975 Eigenvalues --- 0.26169 0.26263 0.26422 0.26711 0.27317 Eigenvalues --- 0.27812 0.28054 0.29807 0.33739 0.38781 Eigenvalues --- 0.41264 0.43117 0.44693 0.46245 0.51946 Eigenvalues --- 0.63229 0.65219 0.67641 0.716391000.00000 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 --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 61.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025953 RMS(Int)= 0.00000007 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 2.61124 0.00007 0.00000 -0.00004 -0.00004 2.61121 R2 2.05004 -0.00002 0.00000 -0.00010 -0.00010 2.04994 R3 3.77945 -0.00476 0.00000 0.00000 0.00000 3.77945 R4 2.04959 0.00036 0.00000 0.00006 0.00006 2.04965 R5 2.74116 0.00015 0.00000 0.00004 0.00004 2.74120 R6 2.74655 0.00005 0.00000 0.00007 0.00007 2.74662 R7 2.60740 0.00001 0.00000 0.00009 0.00009 2.60749 R8 2.75382 0.00004 0.00000 0.00001 0.00001 2.75383 R9 2.04479 0.00000 0.00000 0.00002 0.00002 2.04480 R10 4.41333 -0.00640 0.00000 0.00000 0.00000 4.41333 R11 2.04967 0.00000 0.00000 -0.00002 -0.00002 2.04965 R12 2.06086 0.00001 0.00000 0.00000 0.00000 2.06086 R13 2.56457 0.00001 0.00000 0.00006 0.00006 2.56462 R14 2.56419 0.00000 0.00000 0.00004 0.00004 2.56423 R15 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R16 2.72892 -0.00002 0.00000 -0.00002 -0.00002 2.72890 R17 2.06022 -0.00001 0.00000 -0.00002 -0.00002 2.06019 R18 2.05505 -0.00001 0.00000 -0.00002 -0.00002 2.05502 R19 2.77110 0.00005 0.00000 0.00028 0.00028 2.77138 R20 2.70329 0.00002 0.00000 0.00011 0.00011 2.70340 R21 4.53083 -0.00141 0.00000 0.00042 0.00042 4.53125 A1 2.15496 0.00011 0.00000 0.00016 0.00016 2.15511 A2 2.12428 -0.00025 0.00000 -0.00036 -0.00036 2.12391 A3 1.98438 0.00007 0.00000 0.00016 0.00016 1.98454 A4 2.10431 0.00032 0.00000 0.00004 0.00004 2.10435 A5 2.10244 -0.00027 0.00000 -0.00009 -0.00009 2.10235 A6 2.06732 -0.00004 0.00000 0.00003 0.00003 2.06735 A7 2.12009 0.00015 0.00000 -0.00005 -0.00005 2.12004 A8 2.05284 -0.00003 0.00000 0.00001 0.00001 2.05285 A9 2.10317 -0.00011 0.00000 0.00008 0.00008 2.10326 A10 2.11998 0.00000 0.00000 -0.00007 -0.00007 2.11991 A11 2.14013 -0.00001 0.00000 -0.00004 -0.00004 2.14009 A12 1.94539 0.00000 0.00000 -0.00003 -0.00003 1.94536 A13 2.04635 0.00000 0.00000 0.00016 0.00016 2.04650 A14 2.12148 0.00003 0.00000 -0.00007 -0.00007 2.12141 A15 2.11528 -0.00003 0.00000 -0.00009 -0.00009 2.11520 A16 2.12044 0.00003 0.00000 -0.00003 -0.00003 2.12041 A17 2.04530 -0.00001 0.00000 0.00007 0.00007 2.04537 A18 2.11725 -0.00002 0.00000 -0.00003 -0.00003 2.11722 A19 2.10801 0.00001 0.00000 0.00004 0.00004 2.10805 A20 2.11903 -0.00001 0.00000 -0.00006 -0.00006 2.11897 A21 2.05614 0.00000 0.00000 0.00002 0.00002 2.05616 A22 2.09570 0.00000 0.00000 0.00003 0.00003 2.09573 A23 2.12558 -0.00001 0.00000 -0.00006 -0.00006 2.12552 A24 2.06190 0.00000 0.00000 0.00003 0.00003 2.06193 A25 2.22523 -0.00001 0.00000 -0.00043 -0.00043 2.22480 A26 2.59420 0.00070 0.00000 -0.00009 -0.00009 2.59411 A27 0.97353 -0.00170 0.00000 -0.00018 -0.00018 0.97335 D1 -0.47882 0.00010 0.00000 -0.00010 -0.00010 -0.47892 D2 2.80966 0.00003 0.00000 0.00007 0.00007 2.80973 D3 2.88751 0.00051 0.00000 0.00016 0.00016 2.88767 D4 -0.10719 0.00044 0.00000 0.00033 0.00033 -0.10686 D5 -1.79635 -0.00020 0.00000 -0.00017 -0.00017 -1.79652 D6 1.54968 0.00017 0.00000 0.00005 0.00005 1.54973 D7 0.00382 0.00011 0.00000 0.00017 0.00017 0.00399 D8 -3.01075 0.00002 0.00000 -0.00019 -0.00019 -3.01094 D9 3.00143 0.00016 0.00000 -0.00001 -0.00001 3.00142 D10 -0.01314 0.00007 0.00000 -0.00037 -0.00037 -0.01352 D11 -0.12365 0.00005 0.00000 0.00006 0.00006 -0.12359 D12 3.03121 0.00002 0.00000 -0.00018 -0.00018 3.03103 D13 -3.12142 -0.00005 0.00000 0.00023 0.00023 -3.12119 D14 0.03344 -0.00008 0.00000 -0.00001 -0.00001 0.03343 D15 -3.03419 -0.00005 0.00000 -0.00002 -0.00002 -3.03421 D16 0.55613 -0.00003 0.00000 0.00037 0.00037 0.55651 D17 -0.02324 0.00005 0.00000 0.00035 0.00035 -0.02289 D18 -2.71610 0.00007 0.00000 0.00074 0.00074 -2.71536 D19 -0.01449 -0.00001 0.00000 0.00047 0.00047 -0.01401 D20 -3.13543 0.00001 0.00000 0.00042 0.00042 -3.13502 D21 -3.03035 -0.00012 0.00000 0.00012 0.00012 -3.03023 D22 0.13189 -0.00009 0.00000 0.00007 0.00007 0.13195 D23 -0.02571 0.00004 0.00000 0.00031 0.00031 -0.02540 D24 3.11908 0.00003 0.00000 0.00039 0.00039 3.11947 D25 3.12967 0.00000 0.00000 0.00006 0.00006 3.12973 D26 -0.00872 0.00000 0.00000 0.00015 0.00015 -0.00858 D27 0.02326 -0.00003 0.00000 -0.00019 -0.00019 0.02307 D28 -3.12026 0.00000 0.00000 -0.00006 -0.00006 -3.12033 D29 -3.13983 -0.00006 0.00000 -0.00013 -0.00013 -3.13996 D30 -0.00017 -0.00002 0.00000 0.00000 0.00000 -0.00017 D31 -0.00301 0.00002 0.00000 -0.00021 -0.00021 -0.00323 D32 3.13549 0.00003 0.00000 -0.00029 -0.00029 3.13520 D33 3.14044 -0.00001 0.00000 -0.00033 -0.00033 3.14011 D34 -0.00424 -0.00001 0.00000 -0.00041 -0.00041 -0.00465 D35 -1.71964 0.00004 0.00000 0.00001 0.00001 -1.71963 D36 -0.07291 0.00002 0.00000 0.00104 0.00104 -0.07187 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-8.866660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,16) 2.0 -DE/DX = -0.0048 ! ! R4 R(1,18) 1.0846 -DE/DX = 0.0004 ! ! R5 R(2,3) 1.4506 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.4534 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0821 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3354 -DE/DX = -0.0064 ! ! R11 R(4,19) 1.0846 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3571 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3569 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4441 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4664 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4305 -DE/DX = 0.0 ! ! R21 R(16,18) 2.3976 -DE/DX = -0.0014 ! ! A1 A(2,1,6) 123.4699 -DE/DX = 0.0001 ! ! A2 A(2,1,18) 121.7122 -DE/DX = -0.0003 ! ! A3 A(6,1,18) 113.6964 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.5682 -DE/DX = 0.0003 ! ! A5 A(1,2,7) 120.4609 -DE/DX = -0.0003 ! ! A6 A(3,2,7) 118.4487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.472 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 117.6193 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5029 -DE/DX = -0.0001 ! ! A10 A(3,4,9) 121.4656 -DE/DX = 0.0 ! ! A11 A(3,4,19) 122.6203 -DE/DX = 0.0 ! ! A12 A(9,4,19) 111.4629 -DE/DX = 0.0 ! ! A13 A(2,7,5) 117.247 -DE/DX = 0.0 ! ! A14 A(2,7,11) 121.5518 -DE/DX = 0.0 ! ! A15 A(5,7,11) 121.1968 -DE/DX = 0.0 ! ! A16 A(3,8,10) 121.4925 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.1872 -DE/DX = 0.0 ! ! A18 A(10,8,12) 121.3095 -DE/DX = 0.0 ! ! A19 A(8,10,11) 120.7804 -DE/DX = 0.0 ! ! A20 A(8,10,13) 121.4116 -DE/DX = 0.0 ! ! A21 A(11,10,13) 117.808 -DE/DX = 0.0 ! ! A22 A(7,11,10) 120.0748 -DE/DX = 0.0 ! ! A23 A(7,11,14) 121.7867 -DE/DX = 0.0 ! ! A24 A(10,11,14) 118.1382 -DE/DX = 0.0 ! ! A25 A(16,15,17) 127.4964 -DE/DX = 0.0 ! ! A26 A(15,16,18) 148.6368 -DE/DX = 0.0007 ! ! A27 A(1,18,16) 55.779 -DE/DX = -0.0017 ! ! D1 D(6,1,2,3) -27.4345 -DE/DX = 0.0001 ! ! D2 D(6,1,2,7) 160.9816 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 165.4423 -DE/DX = 0.0005 ! ! D4 D(18,1,2,7) -6.1417 -DE/DX = 0.0004 ! ! D5 D(2,1,18,16) -102.9235 -DE/DX = -0.0002 ! ! D6 D(6,1,18,16) 88.79 -DE/DX = 0.0002 ! ! D7 D(1,2,3,4) 0.2191 -DE/DX = 0.0001 ! ! D8 D(1,2,3,8) -172.5034 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 171.9695 -DE/DX = 0.0002 ! ! D10 D(7,2,3,8) -0.753 -DE/DX = 0.0001 ! ! D11 D(1,2,7,5) -7.0843 -DE/DX = 0.0001 ! ! D12 D(1,2,7,11) 173.6756 -DE/DX = 0.0 ! ! D13 D(3,2,7,5) -178.8439 -DE/DX = 0.0 ! ! D14 D(3,2,7,11) 1.916 -DE/DX = -0.0001 ! ! D15 D(2,3,4,9) -173.8464 -DE/DX = 0.0 ! ! D16 D(2,3,4,19) 31.8641 -DE/DX = 0.0 ! ! D17 D(8,3,4,9) -1.3316 -DE/DX = 0.0 ! ! D18 D(8,3,4,19) -155.6211 -DE/DX = 0.0001 ! ! D19 D(2,3,8,10) -0.8302 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -179.647 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -173.6265 -DE/DX = -0.0001 ! ! D22 D(4,3,8,12) 7.5566 -DE/DX = -0.0001 ! ! D23 D(2,7,11,10) -1.4731 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) 178.7103 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) 179.3167 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) -0.4999 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) 1.3327 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) -178.7779 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) -179.8991 -DE/DX = -0.0001 ! ! D30 D(12,8,10,13) -0.0097 -DE/DX = 0.0 ! ! D31 D(8,10,11,7) -0.1727 -DE/DX = 0.0 ! ! D32 D(8,10,11,14) 179.6505 -DE/DX = 0.0 ! ! D33 D(13,10,11,7) 179.934 -DE/DX = 0.0 ! ! D34 D(13,10,11,14) -0.2428 -DE/DX = 0.0 ! ! D35 D(17,15,16,18) -98.528 -DE/DX = 0.0 ! ! D36 D(15,16,18,1) -4.1776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8O2S1|AF2115|11-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1298706431,0.3112590296,-0.1130205927|C,-0 .9408513378,-0.5553997915,-0.0041296316|C,-0.7230485528,-1.9803612477, 0.1576543908|C,0.5485643055,-2.5130938436,0.2122866856|H,-2.4354560819 ,0.9892247763,-0.3692933003|H,1.1047278343,0.1152650466,0.3206847403|C ,-2.2966916133,-0.083601806,-0.2310718711|C,-1.8886696496,-2.852956349 ,0.0984809659|H,0.7124964234,-3.5824347505,0.2341140442|C,-3.137900795 4,-2.3556167625,-0.0839433727|C,-3.3511115307,-0.9376369887,-0.2549629 722|H,-1.7178213137,-3.9208576026,0.2266927936|H,-4.0111709311,-3.0078 295281,-0.1083627321|H,-4.3694875704,-0.5864270284,-0.403900019|S,1.31 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 11:36:24 2017.