Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9768. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.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 3.43464 -0.99582 -0.50812 C 2.16175 -1.55446 -0.63009 C 1.04201 -0.72973 -0.83433 C 1.21596 0.66657 -0.89401 C 2.49685 1.21977 -0.76769 C 3.60516 0.3914 -0.58303 H -0.35269 -2.3718 -0.65295 H 4.29848 -1.64159 -0.35557 H 2.03826 -2.63437 -0.57438 C -0.30093 -1.33126 -1.02355 C 0.01019 1.55 -1.04349 H 2.62895 2.30036 -0.81144 H 4.59983 0.82383 -0.49167 H -0.41664 1.51706 -2.06455 O 0.32346 -0.55628 1.9407 O 1.80033 1.35549 1.05937 S 1.60958 -0.29722 1.28848 H -0.53367 -1.40481 -2.10937 H 0.20265 2.60615 -0.76684 Add virtual bond connecting atoms O16 and C5 Dist= 3.70D+00. The following ModRedundant input section has been read: B 2 17 F B 5 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4056 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(2,17) 2.3593 Frozen ! ! R7 R(3,4) 1.4084 estimate D2E/DX2 ! ! R8 R(3,10) 1.4836 estimate D2E/DX2 ! ! R9 R(4,5) 1.401 estimate D2E/DX2 ! ! R10 R(4,11) 1.5022 estimate D2E/DX2 ! ! R11 R(5,6) 1.3959 estimate D2E/DX2 ! ! R12 R(5,12) 1.0895 estimate D2E/DX2 ! ! R13 R(5,16) 1.96 Frozen ! ! R14 R(6,13) 1.0884 estimate D2E/DX2 ! ! R15 R(7,10) 1.1058 estimate D2E/DX2 ! ! R16 R(10,18) 1.1129 estimate D2E/DX2 ! ! R17 R(11,14) 1.1072 estimate D2E/DX2 ! ! R18 R(11,19) 1.1086 estimate D2E/DX2 ! ! R19 R(15,17) 1.4651 estimate D2E/DX2 ! ! R20 R(16,17) 1.6794 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2138 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8885 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2974 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.752 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9488 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3063 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1149 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5554 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0402 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2174 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7048 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2325 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9261 estimate D2E/DX2 ! ! A15 A(4,5,16) 77.6714 estimate D2E/DX2 ! ! A16 A(6,5,12) 119.8413 estimate D2E/DX2 ! ! A17 A(6,5,16) 101.5324 estimate D2E/DX2 ! ! A18 A(12,5,16) 90.6785 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.9001 estimate D2E/DX2 ! ! A20 A(1,6,13) 120.0394 estimate D2E/DX2 ! ! A21 A(5,6,13) 120.0596 estimate D2E/DX2 ! ! A22 A(3,10,7) 112.4049 estimate D2E/DX2 ! ! A23 A(3,10,18) 109.9091 estimate D2E/DX2 ! ! A24 A(7,10,18) 104.7744 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5632 estimate D2E/DX2 ! ! A26 A(4,11,19) 113.333 estimate D2E/DX2 ! ! A27 A(14,11,19) 108.9904 estimate D2E/DX2 ! ! A28 A(5,16,17) 95.7039 estimate D2E/DX2 ! ! A29 A(15,17,16) 109.5388 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2532 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7733 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6572 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1371 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6075 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7452 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4821 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1652 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.963 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2856 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5179 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2335 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8207 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9666 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.4199 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.7928 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.303 estimate D2E/DX2 ! ! D18 D(2,3,10,18) -96.9723 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -162.4706 estimate D2E/DX2 ! ! D20 D(4,3,10,18) 81.2542 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0306 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.8347 estimate D2E/DX2 ! ! D23 D(3,4,5,16) -96.2551 estimate D2E/DX2 ! ! D24 D(11,4,5,6) 177.7845 estimate D2E/DX2 ! ! D25 D(11,4,5,12) -2.0808 estimate D2E/DX2 ! ! D26 D(11,4,5,16) 81.4988 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -73.7651 estimate D2E/DX2 ! ! D28 D(3,4,11,19) 161.9716 estimate D2E/DX2 ! ! D29 D(5,4,11,14) 108.4627 estimate D2E/DX2 ! ! D30 D(5,4,11,19) -15.8006 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7481 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.6047 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.1173 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.5299 estimate D2E/DX2 ! ! D35 D(16,5,6,1) 81.5909 estimate D2E/DX2 ! ! D36 D(16,5,6,13) -98.0563 estimate D2E/DX2 ! ! D37 D(4,5,16,17) 61.829 estimate D2E/DX2 ! ! D38 D(6,5,16,17) -56.9492 estimate D2E/DX2 ! ! D39 D(12,5,16,17) -177.6332 estimate D2E/DX2 ! ! D40 D(5,16,17,15) -136.6071 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.434641 -0.995820 -0.508120 2 6 0 2.161752 -1.554455 -0.630093 3 6 0 1.042008 -0.729734 -0.834325 4 6 0 1.215962 0.666566 -0.894007 5 6 0 2.496850 1.219774 -0.767694 6 6 0 3.605163 0.391403 -0.583034 7 1 0 -0.352691 -2.371795 -0.652953 8 1 0 4.298481 -1.641587 -0.355573 9 1 0 2.038261 -2.634370 -0.574383 10 6 0 -0.300929 -1.331259 -1.023552 11 6 0 0.010190 1.550002 -1.043486 12 1 0 2.628952 2.300358 -0.811444 13 1 0 4.599833 0.823827 -0.491669 14 1 0 -0.416642 1.517060 -2.064551 15 8 0 0.323458 -0.556282 1.940704 16 8 0 1.800330 1.355495 1.059369 17 16 0 1.609583 -0.297218 1.288477 18 1 0 -0.533667 -1.404805 -2.109366 19 1 0 0.202654 2.606153 -0.766835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.429383 1.405597 0.000000 4 C 2.799102 2.428395 1.408359 0.000000 5 C 2.419853 2.797780 2.433431 1.400953 0.000000 6 C 1.399671 2.423224 2.808889 2.425016 1.395943 7 H 4.032142 2.644048 2.162047 3.427888 4.586111 8 H 1.089268 2.156053 3.415450 3.888368 3.406333 9 H 2.153860 1.088380 2.165116 3.416799 3.886142 10 C 3.785852 2.503882 1.483617 2.511781 3.794839 11 C 4.300545 3.799706 2.511094 1.502228 2.523606 12 H 3.406748 3.887254 3.420581 2.161628 1.089508 13 H 2.160800 3.408757 3.897317 3.411333 2.157661 14 H 4.854835 4.259107 2.947745 2.181492 3.202913 15 O 3.983640 3.314313 2.871792 3.213644 3.900439 16 O 3.264456 3.384186 2.917072 2.152159 1.960030 17 S 2.654551 2.359332 2.239531 2.418068 2.704874 18 H 4.298689 3.078299 2.136399 2.971343 4.227592 19 H 4.846327 4.600807 3.440525 2.192023 2.680556 6 7 8 9 10 6 C 0.000000 7 H 4.827500 0.000000 8 H 2.159971 4.717525 0.000000 9 H 3.407427 2.406610 2.478324 0.000000 10 C 4.291757 1.105775 4.658012 2.715080 0.000000 11 C 3.805023 3.957864 5.389704 4.673553 2.898078 12 H 2.156216 5.544757 4.305122 4.975606 4.670956 13 H 1.088442 5.896228 2.487489 4.304372 5.380034 14 H 4.431356 4.137619 5.927060 5.047922 3.034796 15 O 4.246993 3.237333 4.717158 3.685738 3.126862 16 O 2.623811 4.632520 4.150340 4.317960 3.996561 17 S 2.821186 3.453048 3.426426 3.019320 3.172503 18 H 4.762979 1.757544 5.146019 3.237718 1.112910 19 H 4.063984 5.010124 5.915085 5.556039 3.977777 11 12 13 14 15 11 C 0.000000 12 H 2.734007 0.000000 13 H 4.679386 2.483299 0.000000 14 H 1.107179 3.385185 5.302787 0.000000 15 O 3.666055 4.588029 5.109650 4.570401 0.000000 16 O 2.768471 2.253735 3.244319 3.834051 2.571535 17 S 3.377622 3.492303 3.656125 4.317406 1.465139 18 H 3.187909 5.041329 5.825510 2.924551 4.225840 19 H 1.108618 2.445899 4.752640 1.803807 4.164896 16 17 18 19 16 O 0.000000 17 S 1.679385 0.000000 18 H 4.807045 4.167207 0.000000 19 H 2.729787 3.825353 4.293290 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 -1.716974 -0.961991 0.893256 2 6 0 -0.387559 -1.095048 1.295933 3 6 0 0.531034 -0.056818 1.063627 4 6 0 0.100244 1.109665 0.402406 5 6 0 -1.235474 1.234271 -0.001327 6 6 0 -2.144583 0.205140 0.249801 7 1 0 2.212553 -1.225059 1.757998 8 1 0 -2.424500 -1.768481 1.081633 9 1 0 -0.064023 -2.004348 1.798993 10 6 0 1.928587 -0.177453 1.546754 11 6 0 1.098668 2.188886 0.093988 12 1 0 -1.566108 2.136342 -0.515112 13 1 0 -3.183148 0.307612 -0.059372 14 1 0 1.399341 2.759279 0.994039 15 8 0 1.532211 -1.128246 -1.405558 16 8 0 -0.362136 0.595501 -1.635639 17 16 0 0.151897 -0.866916 -0.989541 18 1 0 2.039465 0.348654 2.521170 19 1 0 0.751819 2.898706 -0.683755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934987 1.1618199 1.1296424 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.6430494585 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) = 0.223510044486 A.U. after 26 cycles NFock= 25 Conv=0.59D-08 -V/T= 1.0065 ********************************************************************** 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 -- -1.17411 -1.12972 -1.01090 -0.99953 -0.96064 Alpha occ. eigenvalues -- -0.88283 -0.84674 -0.80110 -0.75668 -0.72651 Alpha occ. eigenvalues -- -0.63555 -0.60712 -0.58643 -0.57661 -0.55478 Alpha occ. eigenvalues -- -0.53257 -0.52256 -0.51694 -0.50221 -0.49232 Alpha occ. eigenvalues -- -0.46441 -0.46045 -0.45591 -0.43211 -0.41300 Alpha occ. eigenvalues -- -0.37793 -0.35511 -0.32952 -0.28616 Alpha virt. eigenvalues -- -0.07637 -0.04809 0.00092 0.00930 0.01706 Alpha virt. eigenvalues -- 0.03170 0.07288 0.12772 0.13272 0.15553 Alpha virt. eigenvalues -- 0.15933 0.16106 0.16379 0.16813 0.17688 Alpha virt. eigenvalues -- 0.18530 0.19430 0.19729 0.20040 0.20225 Alpha virt. eigenvalues -- 0.20325 0.20485 0.20974 0.21162 0.21583 Alpha virt. eigenvalues -- 0.22153 0.22962 0.23917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.006042 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.346109 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.020588 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.847868 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.399421 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873560 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858101 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826398 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311295 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169044 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845716 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823685 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846931 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562125 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.710270 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.742175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836185 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.862864 Mulliken charges: 1 1 C -0.006042 2 C -0.346109 3 C -0.020588 4 C -0.111623 5 C 0.152132 6 C -0.399421 7 H 0.126440 8 H 0.141899 9 H 0.173602 10 C -0.311295 11 C -0.169044 12 H 0.154284 13 H 0.176315 14 H 0.153069 15 O -0.562125 16 O -0.710270 17 S 1.257825 18 H 0.163815 19 H 0.137136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135857 2 C -0.172507 3 C -0.020588 4 C -0.111623 5 C 0.306416 6 C -0.223107 10 C -0.021040 11 C 0.121162 15 O -0.562125 16 O -0.710270 17 S 1.257825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9000 Y= -0.6093 Z= 3.2132 Tot= 4.3710 N-N= 3.536430494585D+02 E-N=-6.358317999997D+02 KE=-3.422642604469D+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 -0.003974545 -0.013404217 -0.008353497 2 6 0.040052788 -0.021521847 0.023409259 3 6 -0.114150457 -0.041006703 -0.039196767 4 6 -0.132397691 0.066082737 -0.058218663 5 6 0.041189624 0.025886577 0.033017852 6 6 0.012399569 0.007157707 -0.009225467 7 1 -0.010301974 0.014286611 0.006439779 8 1 0.001131734 -0.000565659 -0.001910199 9 1 -0.000329628 -0.001022870 -0.002214109 10 6 0.107313786 -0.027405160 -0.031982274 11 6 0.113921900 -0.011043924 -0.041976656 12 1 0.001536834 0.004199113 -0.005001451 13 1 -0.000698985 -0.000211794 -0.001079515 14 1 -0.023083435 -0.015765053 0.027874009 15 8 0.027253849 -0.003722959 -0.010365840 16 8 0.005686797 -0.086702076 0.025174947 17 16 -0.029419409 0.093137640 0.064236798 18 1 -0.025677931 0.025288124 0.021697317 19 1 -0.010452827 -0.013666247 0.007674477 ------------------------------------------------------------------- Cartesian Forces: Max 0.132397691 RMS 0.042533845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087685183 RMS 0.023128237 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00736 0.00983 0.01569 0.01682 Eigenvalues --- 0.01757 0.02013 0.02077 0.02114 0.02118 Eigenvalues --- 0.02131 0.03136 0.04078 0.04456 0.05512 Eigenvalues --- 0.12232 0.14638 0.15291 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20176 0.22132 0.24286 0.24976 0.24990 Eigenvalues --- 0.25000 0.32145 0.32294 0.32747 0.32901 Eigenvalues --- 0.33051 0.34159 0.34870 0.34897 0.34993 Eigenvalues --- 0.35001 0.38304 0.40920 0.41266 0.44696 Eigenvalues --- 0.45089 0.45838 0.46200 0.894851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36156309D-01 EMin= 2.33779864D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.12234127 RMS(Int)= 0.00505690 Iteration 2 RMS(Cart)= 0.00714058 RMS(Int)= 0.00172090 Iteration 3 RMS(Cart)= 0.00002042 RMS(Int)= 0.00172086 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00172086 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 0.00089 0.00000 0.00059 0.00083 2.63779 R2 2.64499 0.00785 0.00000 0.00742 0.00729 2.65228 R3 2.05842 0.00097 0.00000 0.00126 0.00126 2.05968 R4 2.65619 0.03317 0.00000 0.03796 0.03832 2.69452 R5 2.05674 0.00094 0.00000 0.00122 0.00122 2.05796 R6 4.45849 0.05620 0.00000 0.00000 0.00000 4.45849 R7 2.66141 0.03023 0.00000 0.03575 0.03588 2.69729 R8 2.80363 -0.06901 0.00000 -0.09138 -0.09138 2.71225 R9 2.64742 0.06354 0.00000 0.06864 0.06840 2.71582 R10 2.83880 -0.08769 0.00000 -0.12122 -0.12122 2.71758 R11 2.63795 0.00162 0.00000 0.00110 0.00071 2.63866 R12 2.05887 0.00455 0.00000 0.00594 0.00594 2.06481 R13 3.70392 0.02327 0.00000 0.00000 0.00000 3.70392 R14 2.05686 -0.00081 0.00000 -0.00106 -0.00106 2.05580 R15 2.08961 -0.01080 0.00000 -0.01464 -0.01464 2.07497 R16 2.10309 -0.01747 0.00000 -0.02407 -0.02407 2.07902 R17 2.09226 -0.01634 0.00000 -0.02222 -0.02222 2.07005 R18 2.09498 -0.01292 0.00000 -0.01763 -0.01763 2.07736 R19 2.76871 -0.02788 0.00000 -0.01711 -0.01711 2.75161 R20 3.17358 -0.05866 0.00000 -0.07279 -0.07278 3.10080 A1 2.09813 0.00636 0.00000 0.00570 0.00502 2.10315 A2 2.09245 -0.00300 0.00000 -0.00246 -0.00212 2.09033 A3 2.09261 -0.00336 0.00000 -0.00323 -0.00290 2.08970 A4 2.09959 0.01910 0.00000 0.03090 0.03025 2.12984 A5 2.09007 -0.00909 0.00000 -0.01455 -0.01495 2.07512 A6 2.09350 -0.01012 0.00000 -0.01677 -0.01720 2.07631 A7 2.08229 -0.02014 0.00000 -0.03028 -0.03063 2.05166 A8 2.09640 0.00586 0.00000 0.00844 0.00834 2.10474 A9 2.10409 0.01456 0.00000 0.02279 0.02269 2.12678 A10 2.09510 -0.00938 0.00000 -0.01544 -0.01631 2.07879 A11 2.08074 0.00967 0.00000 0.01598 0.01634 2.09708 A12 2.10670 -0.00053 0.00000 -0.00127 -0.00096 2.10574 A13 2.09845 0.00959 0.00000 0.02442 0.02478 2.12323 A14 2.09311 -0.01088 0.00000 -0.02822 -0.02981 2.06330 A15 1.35562 0.04043 0.00000 0.09467 0.09648 1.45210 A16 2.09162 0.00131 0.00000 0.00390 0.00420 2.09582 A17 1.77207 -0.04343 0.00000 -0.08688 -0.08862 1.68345 A18 1.58264 0.01133 0.00000 0.02860 0.03048 1.61312 A19 2.09265 -0.00590 0.00000 -0.01662 -0.01807 2.07458 A20 2.09508 0.00313 0.00000 0.00863 0.00918 2.10426 A21 2.09544 0.00273 0.00000 0.00784 0.00839 2.10383 A22 1.96184 0.01805 0.00000 0.05161 0.04709 2.00893 A23 1.91828 0.03893 0.00000 0.09686 0.09235 2.01062 A24 1.82866 0.00535 0.00000 0.03807 0.03089 1.85955 A25 1.96460 0.03134 0.00000 0.08154 0.07706 2.04166 A26 1.97803 0.01316 0.00000 0.04255 0.03802 2.01605 A27 1.90224 0.00410 0.00000 0.03323 0.02689 1.92913 A28 1.67035 0.02700 0.00000 0.06037 0.06027 1.73062 A29 1.91181 0.02491 0.00000 0.04081 0.04081 1.95262 D1 0.00442 0.01302 0.00000 0.05438 0.05485 0.05927 D2 3.13764 -0.00196 0.00000 -0.00443 -0.00415 3.13348 D3 -3.13561 0.01290 0.00000 0.04846 0.04872 -3.08689 D4 -0.00239 -0.00208 0.00000 -0.01034 -0.01028 -0.01268 D5 0.01060 0.00649 0.00000 0.01956 0.01967 0.03028 D6 -3.13715 0.00040 0.00000 -0.00801 -0.00823 3.13781 D7 -3.13255 0.00661 0.00000 0.02548 0.02580 -3.10675 D8 0.00288 0.00052 0.00000 -0.00209 -0.00210 0.00078 D9 -0.01681 -0.02040 0.00000 -0.07646 -0.07606 -0.09287 D10 3.09422 -0.00977 0.00000 -0.04045 -0.04080 3.05342 D11 3.13318 -0.00539 0.00000 -0.01755 -0.01703 3.11615 D12 -0.03898 0.00523 0.00000 0.01846 0.01824 -0.02075 D13 0.01432 0.00850 0.00000 0.02532 0.02480 0.03913 D14 -3.08865 0.01542 0.00000 0.04666 0.04607 -3.04258 D15 -3.09656 -0.00201 0.00000 -0.01059 -0.01066 -3.10722 D16 0.08365 0.00491 0.00000 0.01075 0.01060 0.09425 D17 0.33690 0.00575 0.00000 0.00734 0.00970 0.34660 D18 -1.69249 -0.03671 0.00000 -0.13309 -0.13578 -1.82827 D19 -2.83565 0.01589 0.00000 0.04286 0.04555 -2.79010 D20 1.41815 -0.02657 0.00000 -0.09757 -0.09993 1.31822 D21 0.00053 0.01051 0.00000 0.04771 0.04751 0.04804 D22 -3.13871 -0.00098 0.00000 0.00055 0.00129 -3.13742 D23 -1.67997 0.04000 0.00000 0.09974 0.09770 -1.58227 D24 3.10292 0.00372 0.00000 0.02642 0.02652 3.12945 D25 -0.03632 -0.00778 0.00000 -0.02074 -0.01970 -0.05602 D26 1.42242 0.03320 0.00000 0.07846 0.07671 1.49913 D27 -1.28744 0.02695 0.00000 0.10496 0.10689 -1.18055 D28 2.82694 -0.01429 0.00000 -0.03941 -0.04148 2.78546 D29 1.89303 0.03411 0.00000 0.12676 0.12883 2.02186 D30 -0.27577 -0.00713 0.00000 -0.01761 -0.01954 -0.29531 D31 -0.01306 -0.01818 0.00000 -0.07052 -0.07048 -0.08353 D32 3.13469 -0.01209 0.00000 -0.04295 -0.04259 3.09211 D33 3.12619 -0.00671 0.00000 -0.02344 -0.02345 3.10274 D34 -0.00925 -0.00062 0.00000 0.00413 0.00444 -0.00481 D35 1.42403 0.00578 0.00000 -0.00587 -0.00708 1.41695 D36 -1.71141 0.01187 0.00000 0.02170 0.02081 -1.69060 D37 1.07912 0.02928 0.00000 0.10658 0.10318 1.18230 D38 -0.99395 0.00888 0.00000 0.05883 0.06052 -0.93343 D39 -3.10028 0.01062 0.00000 0.05955 0.06125 -3.03903 D40 -2.38424 -0.00631 0.00000 -0.02628 -0.02628 -2.41052 Item Value Threshold Converged? Maximum Force 0.087685 0.000450 NO RMS Force 0.022443 0.000300 NO Maximum Displacement 0.579509 0.001800 NO RMS Displacement 0.122760 0.001200 NO Predicted change in Energy=-7.321804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.389428 -0.978047 -0.451490 2 6 0 2.113616 -1.526881 -0.591150 3 6 0 0.977037 -0.727063 -0.909905 4 6 0 1.160958 0.687079 -0.970656 5 6 0 2.474397 1.230910 -0.759656 6 6 0 3.583595 0.408259 -0.553172 7 1 0 -0.414570 -2.352375 -0.753043 8 1 0 4.240867 -1.630339 -0.257779 9 1 0 1.994037 -2.606644 -0.515055 10 6 0 -0.299841 -1.335980 -1.152338 11 6 0 0.030964 1.554761 -1.166418 12 1 0 2.597942 2.315586 -0.805464 13 1 0 4.576927 0.837444 -0.441015 14 1 0 -0.470372 1.506022 -2.139163 15 8 0 0.630121 -0.665974 2.188324 16 8 0 1.894333 1.292473 1.111561 17 16 0 1.812415 -0.318446 1.412699 18 1 0 -0.605960 -1.377797 -2.208236 19 1 0 0.178292 2.600321 -0.860578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395858 0.000000 3 C 2.468354 1.425877 0.000000 4 C 2.829886 2.439917 1.427346 0.000000 5 C 2.410755 2.786389 2.469478 1.437148 0.000000 6 C 1.403526 2.430442 2.865373 2.474107 1.396320 7 H 4.055874 2.664465 2.145417 3.430441 4.602837 8 H 1.089934 2.155699 3.448733 3.919752 3.399859 9 H 2.145573 1.089026 2.173251 3.427856 3.875228 10 C 3.772268 2.485186 1.435259 2.501940 3.799936 11 C 4.266793 3.763627 2.483461 1.438083 2.498139 12 H 3.405843 3.878795 3.449052 2.178129 1.092650 13 H 2.169394 3.417671 3.953069 3.460054 2.162633 14 H 4.890491 4.274557 2.931338 2.167329 3.263494 15 O 3.831421 3.266097 3.118190 3.477311 3.961074 16 O 3.135873 3.300919 3.001048 2.289098 1.960030 17 S 2.529278 2.359332 2.501862 2.667556 2.749154 18 H 4.382816 3.167536 2.148254 2.986187 4.288628 19 H 4.825294 4.566384 3.422267 2.153658 2.675363 6 7 8 9 10 6 C 0.000000 7 H 4.862754 0.000000 8 H 2.162209 4.737057 0.000000 9 H 3.408488 2.433656 2.463251 0.000000 10 C 4.299121 1.098025 4.637338 2.698628 0.000000 11 C 3.783084 3.954124 5.356657 4.647066 2.909642 12 H 2.161726 5.555883 4.309233 4.967634 4.674548 13 H 1.087882 5.931893 2.497292 4.305641 5.386336 14 H 4.489443 4.100205 5.964239 5.062121 3.013284 15 O 4.170466 3.547812 4.466644 3.596488 3.531821 16 O 2.531161 4.700288 3.990507 4.225984 4.104681 17 S 2.744054 3.713054 3.226289 2.997511 3.475114 18 H 4.845782 1.761822 5.230658 3.337200 1.100171 19 H 4.061492 4.989213 5.896301 5.525287 3.975952 11 12 13 14 15 11 C 0.000000 12 H 2.701577 0.000000 13 H 4.659027 2.496820 0.000000 14 H 1.095421 3.442194 5.367116 0.000000 15 O 4.067548 4.660986 4.975034 4.965461 0.000000 16 O 2.954679 2.284034 3.132707 4.025499 2.567717 17 S 3.651618 3.532057 3.523473 4.599514 1.456087 18 H 3.176627 5.086633 5.907002 2.887832 4.622156 19 H 1.099290 2.436969 4.757285 1.803617 4.490950 16 17 18 19 16 O 0.000000 17 S 1.640870 0.000000 18 H 4.939925 4.481286 0.000000 19 H 2.923114 4.044421 4.272781 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 -1.027808 0.728728 1.625803 2 6 0 -0.058182 -0.275186 1.645873 3 6 0 1.043799 -0.280429 0.741034 4 6 0 1.067633 0.720643 -0.276121 5 6 0 0.021311 1.705157 -0.312669 6 6 0 -0.985343 1.740816 0.654329 7 1 0 1.805153 -2.166675 1.423110 8 1 0 -1.826511 0.724515 2.367431 9 1 0 -0.111881 -1.043334 2.415966 10 6 0 2.080263 -1.266349 0.857966 11 6 0 2.085481 0.694507 -1.291692 12 1 0 0.051654 2.462345 -1.099835 13 1 0 -1.742491 2.521752 0.635569 14 1 0 3.113394 0.894651 -0.970313 15 8 0 -0.839842 -2.109822 -0.940729 16 8 0 -0.847855 0.398994 -1.487490 17 16 0 -1.126829 -0.791467 -0.393218 18 1 0 3.025717 -0.903374 1.287782 19 1 0 1.852889 1.252886 -2.209598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395221 1.1616062 1.0539753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0124744716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.868251 0.189222 -0.250557 0.384131 Ang= 59.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152826662958 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0045 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 -0.003497693 -0.010265405 -0.013552326 2 6 0.025602433 -0.008895567 0.028098896 3 6 -0.077709063 -0.030100528 -0.030721015 4 6 -0.081071530 0.047675652 -0.037763928 5 6 0.016374940 0.014594318 0.034008982 6 6 0.006834372 0.004183245 -0.012095825 7 1 -0.006844572 0.009658611 0.004107358 8 1 0.000988301 -0.000550975 -0.001861979 9 1 -0.001267193 -0.000944134 -0.001422872 10 6 0.086754253 -0.024498731 -0.023054337 11 6 0.089015595 -0.004023640 -0.032203470 12 1 0.001371656 0.001539751 -0.003759420 13 1 -0.001266705 -0.000484159 -0.001654216 14 1 -0.022110760 -0.014752444 0.023771106 15 8 0.018878148 -0.002967286 -0.014256460 16 8 0.005925044 -0.081484786 0.016045663 17 16 -0.027447294 0.084572029 0.043024094 18 1 -0.022737769 0.024399378 0.018790558 19 1 -0.007792163 -0.007655330 0.004499191 ------------------------------------------------------------------- Cartesian Forces: Max 0.089015595 RMS 0.032388095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062501622 RMS 0.016319378 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.07D-02 DEPred=-7.32D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 5.0454D-01 1.3755D+00 Trust test= 9.65D-01 RLast= 4.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.592 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23271583 RMS(Int)= 0.02296384 Iteration 2 RMS(Cart)= 0.03237382 RMS(Int)= 0.00968253 Iteration 3 RMS(Cart)= 0.00045502 RMS(Int)= 0.00967982 Iteration 4 RMS(Cart)= 0.00000326 RMS(Int)= 0.00967982 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00967982 Iteration 1 RMS(Cart)= 0.00055580 RMS(Int)= 0.00012721 Iteration 2 RMS(Cart)= 0.00005995 RMS(Int)= 0.00013319 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00013452 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00013467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63779 -0.00721 0.00166 0.00000 0.00198 2.63977 R2 2.65228 0.00147 0.01457 0.00000 0.01296 2.66524 R3 2.05968 0.00077 0.00252 0.00000 0.00252 2.06219 R4 2.69452 0.02384 0.07665 0.00000 0.07867 2.77319 R5 2.05796 0.00098 0.00244 0.00000 0.00244 2.06040 R6 4.45849 0.03496 0.00000 0.00000 0.00000 4.45849 R7 2.69729 0.02254 0.07176 0.00000 0.07224 2.76953 R8 2.71225 -0.05489 -0.18277 0.00000 -0.18277 2.52948 R9 2.71582 0.02767 0.13680 0.00000 0.13521 2.85103 R10 2.71758 -0.06186 -0.24243 0.00000 -0.24243 2.47515 R11 2.63866 0.00071 0.00143 0.00000 -0.00067 2.63800 R12 2.06481 0.00184 0.01188 0.00000 0.01188 2.07669 R13 3.70392 0.01334 0.00000 0.00000 0.00000 3.70392 R14 2.05580 -0.00152 -0.00212 0.00000 -0.00212 2.05368 R15 2.07497 -0.00673 -0.02929 0.00000 -0.02929 2.04568 R16 2.07902 -0.01264 -0.04815 0.00000 -0.04815 2.03088 R17 2.07005 -0.01033 -0.04444 0.00000 -0.04444 2.02561 R18 2.07736 -0.00707 -0.03525 0.00000 -0.03525 2.04210 R19 2.75161 -0.02221 -0.03421 0.00000 -0.03421 2.71739 R20 3.10080 -0.06250 -0.14557 0.00000 -0.14486 2.95594 A1 2.10315 0.00086 0.01004 0.00000 0.00579 2.10894 A2 2.09033 -0.00029 -0.00425 0.00000 -0.00218 2.08815 A3 2.08970 -0.00059 -0.00581 0.00000 -0.00375 2.08595 A4 2.12984 0.00981 0.06050 0.00000 0.05681 2.18664 A5 2.07512 -0.00374 -0.02990 0.00000 -0.03220 2.04292 A6 2.07631 -0.00670 -0.03439 0.00000 -0.03686 2.03945 A7 2.05166 -0.00880 -0.06126 0.00000 -0.06294 1.98872 A8 2.10474 0.00183 0.01668 0.00000 0.01603 2.12077 A9 2.12678 0.00695 0.04538 0.00000 0.04451 2.17129 A10 2.07879 -0.01076 -0.03262 0.00000 -0.03755 2.04124 A11 2.09708 0.01000 0.03269 0.00000 0.03466 2.13174 A12 2.10574 0.00046 -0.00191 0.00000 -0.00016 2.10558 A13 2.12323 0.00726 0.04956 0.00000 0.05123 2.17446 A14 2.06330 -0.00394 -0.05962 0.00000 -0.06739 1.99590 A15 1.45210 0.00643 0.19295 0.00000 0.19802 1.65012 A16 2.09582 -0.00361 0.00840 0.00000 0.00970 2.10553 A17 1.68345 -0.00850 -0.17724 0.00000 -0.18541 1.49804 A18 1.61312 0.00914 0.06095 0.00000 0.07272 1.68584 A19 2.07458 0.00017 -0.03613 0.00000 -0.04411 2.03047 A20 2.10426 -0.00004 0.01836 0.00000 0.02103 2.12529 A21 2.10383 -0.00027 0.01679 0.00000 0.01979 2.12362 A22 2.00893 0.01091 0.09418 0.00000 0.06208 2.07101 A23 2.01062 0.02915 0.18470 0.00000 0.15337 2.16400 A24 1.85955 0.00221 0.06178 0.00000 0.02385 1.88340 A25 2.04166 0.02333 0.15412 0.00000 0.12496 2.16661 A26 2.01605 0.00935 0.07604 0.00000 0.04640 2.06245 A27 1.92913 0.00039 0.05378 0.00000 0.02080 1.94993 A28 1.73062 0.01988 0.12055 0.00000 0.11198 1.84260 A29 1.95262 0.02263 0.08161 0.00000 0.08161 2.03423 D1 0.05927 0.01329 0.10971 0.00000 0.11209 0.17137 D2 3.13348 0.00200 -0.00831 0.00000 -0.00700 3.12649 D3 -3.08689 0.00894 0.09744 0.00000 0.09830 -2.98859 D4 -0.01268 -0.00235 -0.02057 0.00000 -0.02079 -0.03347 D5 0.03028 -0.00056 0.03935 0.00000 0.03931 0.06958 D6 3.13781 -0.00518 -0.01646 0.00000 -0.01877 3.11904 D7 -3.10675 0.00379 0.05161 0.00000 0.05308 -3.05367 D8 0.00078 -0.00084 -0.00420 0.00000 -0.00500 -0.00421 D9 -0.09287 -0.01332 -0.15212 0.00000 -0.15047 -0.24334 D10 3.05342 -0.00745 -0.08160 0.00000 -0.08380 2.96962 D11 3.11615 -0.00213 -0.03405 0.00000 -0.03176 3.08439 D12 -0.02075 0.00374 0.03647 0.00000 0.03491 0.01417 D13 0.03913 0.00148 0.04960 0.00000 0.04706 0.08619 D14 -3.04258 0.00708 0.09214 0.00000 0.08986 -2.95272 D15 -3.10722 -0.00449 -0.02133 0.00000 -0.02193 -3.12916 D16 0.09425 0.00112 0.02121 0.00000 0.02086 0.11512 D17 0.34660 0.00508 0.01939 0.00000 0.02703 0.37362 D18 -1.82827 -0.03389 -0.27157 0.00000 -0.28167 -2.10994 D19 -2.79010 0.01125 0.09110 0.00000 0.10120 -2.68889 D20 1.31822 -0.02772 -0.19986 0.00000 -0.20749 1.11073 D21 0.04804 0.01001 0.09502 0.00000 0.09358 0.14163 D22 -3.13742 0.00229 0.00257 0.00000 0.00812 -3.12930 D23 -1.58227 0.01670 0.19540 0.00000 0.18687 -1.39540 D24 3.12945 0.00471 0.05304 0.00000 0.05272 -3.10102 D25 -0.05602 -0.00301 -0.03941 0.00000 -0.03274 -0.08876 D26 1.49913 0.01139 0.15342 0.00000 0.14601 1.64514 D27 -1.18055 0.02660 0.21378 0.00000 0.21931 -0.96124 D28 2.78546 -0.01078 -0.08296 0.00000 -0.09018 2.69528 D29 2.02186 0.03267 0.25766 0.00000 0.26489 2.28675 D30 -0.29531 -0.00471 -0.03908 0.00000 -0.04461 -0.33992 D31 -0.08353 -0.01109 -0.14096 0.00000 -0.14014 -0.22367 D32 3.09211 -0.00647 -0.08517 0.00000 -0.08215 3.00996 D33 3.10274 -0.00322 -0.04690 0.00000 -0.04783 3.05490 D34 -0.00481 0.00140 0.00888 0.00000 0.01016 0.00535 D35 1.41695 -0.00820 -0.01416 0.00000 -0.02356 1.39339 D36 -1.69060 -0.00358 0.04162 0.00000 0.03443 -1.65617 D37 1.18230 0.00528 0.20636 0.00000 0.18467 1.36697 D38 -0.93343 -0.00303 0.12104 0.00000 0.12896 -0.80447 D39 -3.03903 0.00019 0.12250 0.00000 0.13330 -2.90574 D40 -2.41052 0.00691 -0.05255 0.00000 -0.05255 -2.46307 Item Value Threshold Converged? Maximum Force 0.061963 0.000450 NO RMS Force 0.015998 0.000300 NO Maximum Displacement 1.279409 0.001800 NO RMS Displacement 0.239854 0.001200 NO Predicted change in Energy=-5.239344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.273571 -0.936990 -0.318118 2 6 0 1.990524 -1.457452 -0.503193 3 6 0 0.849300 -0.721474 -1.059545 4 6 0 1.051961 0.728491 -1.126137 5 6 0 2.413464 1.247398 -0.734706 6 6 0 3.523762 0.442148 -0.474833 7 1 0 -0.510304 -2.298853 -0.929755 8 1 0 4.089829 -1.602375 -0.032029 9 1 0 1.869738 -2.534111 -0.380673 10 6 0 -0.291442 -1.341469 -1.385142 11 6 0 0.074236 1.557018 -1.396603 12 1 0 2.514613 2.340343 -0.788553 13 1 0 4.511365 0.866371 -0.314439 14 1 0 -0.545143 1.492255 -2.269046 15 8 0 1.307155 -0.887132 2.535045 16 8 0 2.069439 1.147958 1.192332 17 16 0 2.235394 -0.360566 1.571253 18 1 0 -0.714789 -1.340833 -2.372940 19 1 0 0.151511 2.572582 -1.035455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396905 0.000000 3 C 2.544258 1.467509 0.000000 4 C 2.891759 2.459126 1.465573 0.000000 5 C 2.384298 2.747487 2.535466 1.508699 0.000000 6 C 1.410382 2.441332 2.974669 2.572156 1.395967 7 H 4.067737 2.672836 2.086503 3.412338 4.600257 8 H 1.091267 2.156404 3.511809 3.982292 3.380113 9 H 2.127312 1.090319 2.188107 3.445148 3.836768 10 C 3.743189 2.449215 1.338544 2.481239 3.800238 11 C 4.197493 3.682033 2.430197 1.309793 2.450706 12 H 3.396798 3.844391 3.495916 2.202585 1.098936 13 H 2.187295 3.433718 4.060438 3.556029 2.173246 14 H 4.928481 4.271840 2.882354 2.107207 3.341782 15 O 3.465518 3.165936 3.627417 4.009939 4.058498 16 O 2.842252 3.109533 3.170878 2.566420 1.960030 17 S 2.231546 2.359332 2.995432 3.140457 2.816861 18 H 4.504708 3.290634 2.134241 2.992996 4.378209 19 H 4.751728 4.461663 3.367238 2.054192 2.638748 6 7 8 9 10 6 C 0.000000 7 H 4.898340 0.000000 8 H 2.167160 4.738377 0.000000 9 H 3.406286 2.453862 2.432795 0.000000 10 C 4.308798 1.082527 4.592878 2.664968 0.000000 11 C 3.740565 3.927770 5.288555 4.581842 2.921485 12 H 2.172544 5.540055 4.312617 4.933815 4.667505 13 H 1.086761 5.967782 2.520349 4.306490 5.393322 14 H 4.569236 4.020873 6.005327 5.060556 2.979201 15 O 3.967329 4.159442 3.852884 3.395652 4.257911 16 O 2.322211 4.799879 3.625654 4.008972 4.291198 17 S 2.547687 4.189375 2.748005 2.944150 4.010904 18 H 4.974650 1.744247 5.350946 3.474596 1.074694 19 H 4.028042 4.917321 5.826446 5.427647 3.954526 11 12 13 14 15 11 C 0.000000 12 H 2.634153 0.000000 13 H 4.619111 2.526737 0.000000 14 H 1.071906 3.503315 5.457151 0.000000 15 O 4.790805 4.787572 4.632633 5.672018 0.000000 16 O 3.294048 2.354542 2.883167 4.351519 2.554514 17 S 4.141968 3.597438 3.200195 5.090406 1.437983 18 H 3.158059 5.146880 6.035053 2.840064 5.327515 19 H 1.080634 2.387288 4.737018 1.781622 5.104273 16 17 18 19 16 O 0.000000 17 S 1.564215 0.000000 18 H 5.163059 5.022068 0.000000 19 H 3.266655 4.443068 4.225418 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 -0.682646 0.095879 1.675656 2 6 0 0.088359 -0.952682 1.168298 3 6 0 1.289145 -0.797811 0.339015 4 6 0 1.466742 0.551651 -0.204416 5 6 0 0.483123 1.604233 0.243619 6 6 0 -0.468554 1.422920 1.248687 7 1 0 1.673104 -2.837994 0.129915 8 1 0 -1.472139 -0.115496 2.398764 9 1 0 -0.119765 -1.951873 1.551833 10 6 0 2.081443 -1.838322 0.053886 11 6 0 2.358222 0.820067 -1.125704 12 1 0 0.648271 2.596511 -0.198840 13 1 0 -1.072933 2.247292 1.617723 14 1 0 3.403259 0.599991 -1.033804 15 8 0 -1.938827 -1.295184 -1.239265 16 8 0 -0.926063 1.037248 -0.995106 17 16 0 -1.571458 -0.230676 -0.345029 18 1 0 3.124290 -1.886996 0.308968 19 1 0 2.183349 1.667248 -1.773372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4535826 0.9971887 0.8955725 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 348.5123810995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969485 -0.197655 -0.079871 0.121048 Ang= -28.38 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) = 0.103014355328 A.U. after 19 cycles NFock= 18 Conv=0.60D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004789953 -0.014444817 -0.026396004 2 6 0.010211227 -0.004007030 0.010514195 3 6 0.022709382 0.006473819 0.002605970 4 6 0.051676815 -0.030066928 0.007519657 5 6 -0.007453973 0.001729101 0.018650588 6 6 0.002060868 0.006605063 -0.030820334 7 1 -0.003639294 -0.003413822 0.002410030 8 1 0.002316414 -0.001912384 -0.002957579 9 1 -0.003364330 -0.001190999 -0.000169806 10 6 0.014279383 -0.039731863 -0.020426777 11 6 -0.006334474 0.052238375 -0.031551118 12 1 0.001658927 -0.003034202 -0.000493083 13 1 -0.002329930 -0.000848807 -0.002730235 14 1 -0.023341321 -0.011728131 0.010902827 15 8 0.001542661 -0.005138005 -0.007383660 16 8 -0.003122996 -0.041965220 0.016372610 17 16 -0.027282393 0.059593240 0.046437307 18 1 -0.020098278 0.021987560 0.007094192 19 1 -0.004698734 0.008855053 0.000421220 ------------------------------------------------------------------- Cartesian Forces: Max 0.059593240 RMS 0.020185132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061063165 RMS 0.017038023 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00736 0.00977 0.01537 0.01653 Eigenvalues --- 0.01722 0.01756 0.02027 0.02091 0.02114 Eigenvalues --- 0.02129 0.02136 0.02484 0.03087 0.04359 Eigenvalues --- 0.11959 0.13708 0.15687 0.15800 0.15912 Eigenvalues --- 0.15998 0.16000 0.16000 0.16006 0.18363 Eigenvalues --- 0.20995 0.21579 0.24340 0.24449 0.24848 Eigenvalues --- 0.24934 0.31837 0.32633 0.32779 0.33019 Eigenvalues --- 0.33263 0.34668 0.34869 0.34936 0.34998 Eigenvalues --- 0.35116 0.40002 0.40668 0.42648 0.44483 Eigenvalues --- 0.44639 0.45991 0.48534 0.889301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.38713655D-02 EMin= 4.13844284D-03 Quartic linear search produced a step of -0.11689. Iteration 1 RMS(Cart)= 0.21426245 RMS(Int)= 0.02507453 Iteration 2 RMS(Cart)= 0.03920423 RMS(Int)= 0.00400857 Iteration 3 RMS(Cart)= 0.00098294 RMS(Int)= 0.00393096 Iteration 4 RMS(Cart)= 0.00000945 RMS(Int)= 0.00393096 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00393096 Iteration 1 RMS(Cart)= 0.00129370 RMS(Int)= 0.00028829 Iteration 2 RMS(Cart)= 0.00013761 RMS(Int)= 0.00030169 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00030461 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00030493 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00030497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63977 -0.02449 -0.00023 -0.03400 -0.03411 2.60566 R2 2.66524 -0.00238 -0.00151 -0.00095 -0.00367 2.66156 R3 2.06219 0.00212 -0.00029 0.00413 0.00383 2.06603 R4 2.77319 0.00400 -0.00920 0.02616 0.01657 2.78976 R5 2.06040 0.00153 -0.00029 0.00333 0.00304 2.06345 R6 4.45849 0.04212 0.00000 0.00000 0.00000 4.45849 R7 2.76953 0.01588 -0.00844 0.04209 0.03217 2.80170 R8 2.52948 0.02052 0.02136 -0.02107 0.00030 2.52978 R9 2.85103 -0.02333 -0.01580 -0.00273 -0.01931 2.83172 R10 2.47515 0.06106 0.02834 0.03815 0.06648 2.54163 R11 2.63800 0.00068 0.00008 0.00108 -0.00014 2.63786 R12 2.07669 -0.00284 -0.00139 -0.00238 -0.00377 2.07292 R13 3.70392 0.02427 0.00000 0.00000 0.00000 3.70392 R14 2.05368 -0.00285 0.00025 -0.00583 -0.00558 2.04810 R15 2.04568 0.00477 0.00342 0.00073 0.00416 2.04983 R16 2.03088 0.00141 0.00563 -0.01089 -0.00526 2.02562 R17 2.02561 0.00532 0.00519 -0.00216 0.00303 2.02864 R18 2.04210 0.00813 0.00412 0.00574 0.00986 2.05197 R19 2.71739 -0.00406 0.00400 -0.01282 -0.00881 2.70858 R20 2.95594 -0.03634 0.01693 -0.10907 -0.09070 2.86524 A1 2.10894 -0.00786 -0.00068 -0.02316 -0.02590 2.08303 A2 2.08815 0.00376 0.00025 0.01118 0.01137 2.09952 A3 2.08595 0.00391 0.00044 0.01095 0.01159 2.09754 A4 2.18664 -0.00375 -0.00664 -0.00029 -0.00723 2.17941 A5 2.04292 0.00474 0.00376 0.00550 0.00806 2.05098 A6 2.03945 -0.00248 0.00431 -0.01943 -0.01576 2.02368 A7 1.98872 0.01025 0.00736 0.01041 0.01562 2.00434 A8 2.12077 -0.00555 -0.00187 -0.01039 -0.01111 2.10967 A9 2.17129 -0.00457 -0.00520 -0.00096 -0.00504 2.16625 A10 2.04124 -0.01333 0.00439 -0.03928 -0.03738 2.00386 A11 2.13174 0.01131 -0.00405 0.03255 0.02899 2.16073 A12 2.10558 0.00168 0.00002 0.00255 0.00374 2.10932 A13 2.17446 -0.00098 -0.00599 0.00372 -0.00013 2.17433 A14 1.99590 0.01084 0.00788 0.02184 0.02884 2.02474 A15 1.65012 -0.05201 -0.02315 -0.09924 -0.12598 1.52414 A16 2.10553 -0.01096 -0.00113 -0.03519 -0.03918 2.06634 A17 1.49804 0.05719 0.02167 0.15260 0.17044 1.66849 A18 1.68584 -0.00042 -0.00850 0.01203 0.01224 1.69808 A19 2.03047 0.01327 0.00516 0.02058 0.02283 2.05330 A20 2.12529 -0.00738 -0.00246 -0.01067 -0.01203 2.11327 A21 2.12362 -0.00612 -0.00231 -0.01090 -0.01138 2.11224 A22 2.07101 0.00426 -0.00726 0.04958 0.03210 2.10311 A23 2.16400 0.01089 -0.01793 0.09744 0.06938 2.23338 A24 1.88340 0.00005 -0.00279 0.02786 0.01435 1.89775 A25 2.16661 0.00772 -0.01461 0.07542 0.05111 2.21773 A26 2.06245 0.00800 -0.00542 0.05337 0.03821 2.10066 A27 1.94993 -0.00447 -0.00243 0.00671 -0.00566 1.94427 A28 1.84260 0.03022 -0.01309 0.12122 0.08816 1.93077 A29 2.03423 0.01563 -0.00954 0.05955 0.05001 2.08424 D1 0.17137 0.01748 -0.01310 0.14147 0.12909 0.30046 D2 3.12649 0.00766 0.00082 0.04684 0.04753 -3.10917 D3 -2.98859 0.00608 -0.01149 0.07563 0.06320 -2.92538 D4 -0.03347 -0.00374 0.00243 -0.01900 -0.01836 -0.05183 D5 0.06958 -0.01189 -0.00459 -0.05837 -0.06514 0.00444 D6 3.11904 -0.01501 0.00219 -0.07072 -0.07243 3.04661 D7 -3.05367 -0.00050 -0.00620 0.00738 0.00068 -3.05299 D8 -0.00421 -0.00362 0.00058 -0.00497 -0.00662 -0.01083 D9 -0.24334 -0.00672 0.01759 -0.08505 -0.06913 -0.31247 D10 2.96962 -0.00851 0.00979 -0.07102 -0.06159 2.90804 D11 3.08439 0.00239 0.00371 0.00703 0.00902 3.09341 D12 0.01417 0.00060 -0.00408 0.02106 0.01656 0.03073 D13 0.08619 -0.01006 -0.00550 -0.04316 -0.04793 0.03826 D14 -2.95272 -0.00637 -0.01050 0.00321 -0.00542 -2.95814 D15 -3.12916 -0.00823 0.00256 -0.05808 -0.05600 3.09803 D16 0.11512 -0.00454 -0.00244 -0.01171 -0.01348 0.10163 D17 0.37362 0.00301 -0.00316 0.02513 0.02288 0.39650 D18 -2.10994 -0.02405 0.03292 -0.29626 -0.26522 -2.37515 D19 -2.68889 0.00042 -0.01183 0.04027 0.03032 -2.65857 D20 1.11073 -0.02664 0.02425 -0.28112 -0.25777 0.85296 D21 0.14163 0.01533 -0.01094 0.12098 0.10900 0.25063 D22 -3.12930 0.00491 -0.00095 0.03352 0.03293 -3.09637 D23 -1.39540 -0.01842 -0.02184 0.00342 -0.01128 -1.40668 D24 -3.10102 0.01232 -0.00616 0.07728 0.06954 -3.03148 D25 -0.08876 0.00190 0.00383 -0.01019 -0.00654 -0.09529 D26 1.64514 -0.02143 -0.01707 -0.04029 -0.05074 1.59440 D27 -0.96124 0.02134 -0.02563 0.25787 0.23201 -0.72923 D28 2.69528 -0.00333 0.01054 -0.05583 -0.04723 2.64805 D29 2.28675 0.02599 -0.03096 0.30823 0.27920 2.56595 D30 -0.33992 0.00132 0.00521 -0.00547 -0.00004 -0.33996 D31 -0.22367 -0.00612 0.01638 -0.07389 -0.05768 -0.28135 D32 3.00996 -0.00293 0.00960 -0.06156 -0.05035 2.95961 D33 3.05490 0.00335 0.00559 0.01458 0.01525 3.07016 D34 0.00535 0.00655 -0.00119 0.02691 0.02258 0.02793 D35 1.39339 -0.03000 0.00275 -0.08983 -0.09331 1.30008 D36 -1.65617 -0.02681 -0.00402 -0.07750 -0.08598 -1.74215 D37 1.36697 -0.01937 -0.02158 -0.13889 -0.16263 1.20434 D38 -0.80447 -0.02280 -0.01507 -0.15307 -0.16402 -0.96849 D39 -2.90574 -0.01700 -0.01558 -0.13136 -0.15050 -3.05624 D40 -2.46307 0.01411 0.00614 0.12046 0.12660 -2.33647 Item Value Threshold Converged? Maximum Force 0.061063 0.000450 NO RMS Force 0.016413 0.000300 NO Maximum Displacement 1.352569 0.001800 NO RMS Displacement 0.235482 0.001200 NO Predicted change in Energy=-6.783721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.430853 -0.960051 -0.466280 2 6 0 2.148578 -1.465727 -0.502380 3 6 0 0.968143 -0.737784 -1.008405 4 6 0 1.138039 0.731685 -1.107852 5 6 0 2.497361 1.234727 -0.727532 6 6 0 3.628493 0.429492 -0.583796 7 1 0 -0.399240 -2.324052 -0.770192 8 1 0 4.279021 -1.621106 -0.269024 9 1 0 2.027787 -2.543746 -0.377488 10 6 0 -0.180390 -1.379325 -1.256223 11 6 0 0.128334 1.587060 -1.348234 12 1 0 2.631550 2.323164 -0.751534 13 1 0 4.614236 0.865876 -0.471912 14 1 0 -0.674163 1.460001 -2.049859 15 8 0 0.591407 -0.761521 2.264530 16 8 0 1.924968 1.095767 1.141899 17 16 0 1.762703 -0.357077 1.544189 18 1 0 -0.826477 -1.270873 -2.104634 19 1 0 0.172982 2.606799 -0.977807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378855 0.000000 3 C 2.531450 1.476276 0.000000 4 C 2.920715 2.493272 1.482596 0.000000 5 C 2.399314 2.732178 2.511612 1.498482 0.000000 6 C 1.408439 2.405957 2.936032 2.562872 1.395895 7 H 4.077066 2.701818 2.107778 3.437261 4.588793 8 H 1.093294 2.148809 3.505546 4.013106 3.397105 9 H 2.117679 1.091930 2.186870 3.471819 3.823596 10 C 3.720333 2.449457 1.338700 2.493318 3.779303 11 C 4.262892 3.757175 2.495128 1.344974 2.474206 12 H 3.391129 3.827667 3.493180 2.211412 1.096940 13 H 2.175876 3.393637 4.019147 3.536435 2.163921 14 H 5.021507 4.349994 2.934630 2.168387 3.443525 15 O 3.944514 3.252150 3.294631 3.728462 4.070639 16 O 3.013357 3.052034 2.983493 2.411056 1.960030 17 S 2.681097 2.359332 2.700369 2.934097 2.869543 18 H 4.572273 3.384692 2.169462 2.977102 4.384329 19 H 4.857757 4.551317 3.437943 2.112889 2.710711 6 7 8 9 10 6 C 0.000000 7 H 4.882558 0.000000 8 H 2.174217 4.757249 0.000000 9 H 3.383040 2.468389 2.435381 0.000000 10 C 4.269844 1.084726 4.573769 2.646526 0.000000 11 C 3.765029 3.988641 5.355858 4.649067 2.983826 12 H 2.146631 5.548211 4.301655 4.918460 4.676553 13 H 1.083808 5.949752 2.517660 4.280672 5.352057 14 H 4.660916 4.004021 6.099067 5.111492 2.989221 15 O 4.330746 3.554211 4.555905 3.495679 3.656919 16 O 2.514746 4.555567 3.861822 3.945271 4.038515 17 S 2.937377 3.728182 3.349233 2.923119 3.558498 18 H 5.005092 1.752842 5.436749 3.570724 1.071910 19 H 4.103226 4.968283 5.936085 5.507159 4.011431 11 12 13 14 15 11 C 0.000000 12 H 2.676563 0.000000 13 H 4.627241 2.476474 0.000000 14 H 1.073510 3.654920 5.550682 0.000000 15 O 4.333859 4.772222 5.130272 5.015055 0.000000 16 O 3.109666 2.364498 3.144742 4.132248 2.547195 17 S 3.849278 3.634409 3.700205 4.707151 1.433318 18 H 3.106700 5.167778 6.069006 2.735666 4.621626 19 H 1.085853 2.485197 4.797028 1.783844 4.693976 16 17 18 19 16 O 0.000000 17 S 1.516220 0.000000 18 H 4.869437 4.566485 0.000000 19 H 3.137806 4.203837 4.159928 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 -0.552263 1.270438 1.540174 2 6 0 -0.127891 -0.041170 1.569059 3 6 0 0.993349 -0.583161 0.776305 4 6 0 1.402347 0.253667 -0.377181 5 6 0 0.645618 1.538984 -0.521299 6 6 0 -0.160280 2.099432 0.471147 7 1 0 0.925264 -2.529239 1.583072 8 1 0 -1.249809 1.641157 2.296012 9 1 0 -0.474774 -0.665486 2.395020 10 6 0 1.510868 -1.786658 1.051780 11 6 0 2.255851 -0.155186 -1.332862 12 1 0 0.901857 2.152845 -1.393534 13 1 0 -0.547103 3.107147 0.373595 14 1 0 3.163674 -0.711266 -1.194819 15 8 0 -1.709724 -1.777207 -0.680487 16 8 0 -0.784735 0.495949 -1.362659 17 16 0 -1.456315 -0.406649 -0.346185 18 1 0 2.545070 -2.064132 1.101036 19 1 0 2.186933 0.247353 -2.338988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578052 1.1068095 0.9787194 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 349.0793609809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963280 0.261498 0.019825 0.057598 Ang= 31.15 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) = 0.492398731751E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0014 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 -0.003258585 -0.004509130 -0.005398690 2 6 -0.000995480 -0.005866587 0.011284596 3 6 0.011295173 0.011154906 -0.005871444 4 6 0.009302980 -0.004472761 -0.006097147 5 6 0.001407960 0.002317386 0.006043100 6 6 -0.011229766 0.011195528 -0.009237078 7 1 0.001290055 -0.003644416 -0.001442419 8 1 -0.000508988 0.001130671 -0.001782383 9 1 -0.002962193 -0.000845585 0.000317544 10 6 0.004943433 -0.026503759 -0.011989687 11 6 0.014631742 0.012091290 -0.011799569 12 1 -0.001924169 -0.001331058 0.000571270 13 1 -0.000426305 0.000036593 -0.001569564 14 1 -0.009384189 -0.010753714 0.010487690 15 8 0.003225936 -0.006903032 -0.005562400 16 8 0.003703610 -0.032132402 0.010466082 17 16 -0.010539889 0.038395894 0.017383430 18 1 -0.010283995 0.018095677 0.008046217 19 1 0.001712670 0.002544498 -0.003849548 ------------------------------------------------------------------- Cartesian Forces: Max 0.038395894 RMS 0.010606006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023516612 RMS 0.006228271 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.38D-02 DEPred=-6.78D-02 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 8.4853D-01 2.2113D+00 Trust test= 7.93D-01 RLast= 7.37D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00742 0.00949 0.01041 0.01572 Eigenvalues --- 0.01660 0.01738 0.01820 0.02057 0.02123 Eigenvalues --- 0.02140 0.02170 0.02259 0.03495 0.04413 Eigenvalues --- 0.11782 0.13625 0.15537 0.15762 0.15917 Eigenvalues --- 0.15957 0.15985 0.15999 0.16001 0.18392 Eigenvalues --- 0.20482 0.21763 0.23611 0.24549 0.24864 Eigenvalues --- 0.25876 0.31747 0.32606 0.32780 0.33017 Eigenvalues --- 0.33292 0.34529 0.34849 0.34885 0.34995 Eigenvalues --- 0.35044 0.36212 0.40592 0.43270 0.43919 Eigenvalues --- 0.44790 0.45845 0.48155 0.889001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.39974564D-02 EMin= 3.81435437D-03 Quartic linear search produced a step of 0.57065. Iteration 1 RMS(Cart)= 0.08064191 RMS(Int)= 0.05533258 Iteration 2 RMS(Cart)= 0.04634295 RMS(Int)= 0.01422383 Iteration 3 RMS(Cart)= 0.01274535 RMS(Int)= 0.00591970 Iteration 4 RMS(Cart)= 0.00047965 RMS(Int)= 0.00590098 Iteration 5 RMS(Cart)= 0.00000357 RMS(Int)= 0.00590098 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00590098 Iteration 1 RMS(Cart)= 0.00079874 RMS(Int)= 0.00017969 Iteration 2 RMS(Cart)= 0.00008472 RMS(Int)= 0.00018801 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00018982 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00019002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60566 -0.00201 -0.01946 0.01700 -0.00221 2.60345 R2 2.66156 0.00623 -0.00210 0.02273 0.01979 2.68136 R3 2.06603 -0.00140 0.00219 -0.00671 -0.00453 2.06150 R4 2.78976 -0.00365 0.00945 -0.00837 0.00085 2.79061 R5 2.06345 0.00120 0.00174 0.00269 0.00443 2.06787 R6 4.45849 0.01353 0.00000 0.00000 0.00000 4.45849 R7 2.80170 -0.00097 0.01836 -0.01087 0.00665 2.80836 R8 2.52978 0.01025 0.00017 0.01361 0.01378 2.54356 R9 2.83172 -0.01113 -0.01102 0.00000 -0.01145 2.82027 R10 2.54163 -0.00183 0.03794 -0.07427 -0.03634 2.50530 R11 2.63786 -0.01402 -0.00008 -0.03758 -0.03868 2.59918 R12 2.07292 -0.00157 -0.00215 -0.00167 -0.00382 2.06910 R13 3.70392 0.01097 0.00000 0.00000 0.00000 3.70392 R14 2.04810 -0.00054 -0.00319 0.00114 -0.00204 2.04606 R15 2.04983 0.00227 0.00237 0.00215 0.00453 2.05436 R16 2.02562 0.00166 -0.00300 0.00320 0.00020 2.02581 R17 2.02864 0.00143 0.00173 -0.00213 -0.00040 2.02825 R18 2.05197 0.00115 0.00563 -0.00595 -0.00032 2.05165 R19 2.70858 -0.00348 -0.00503 -0.00466 -0.00968 2.69889 R20 2.86524 -0.02352 -0.05176 -0.04138 -0.09236 2.77288 A1 2.08303 0.00137 -0.01478 0.02274 0.00494 2.08798 A2 2.09952 -0.00005 0.00649 -0.00626 0.00069 2.10021 A3 2.09754 -0.00145 0.00661 -0.01619 -0.00875 2.08880 A4 2.17941 -0.00851 -0.00412 -0.03732 -0.04396 2.13545 A5 2.05098 0.00656 0.00460 0.02655 0.02922 2.08020 A6 2.02368 0.00094 -0.00900 0.00066 -0.00926 2.01443 A7 2.00434 0.00176 0.00891 -0.00837 -0.00229 2.00205 A8 2.10967 0.00028 -0.00634 0.00929 0.00424 2.11390 A9 2.16625 -0.00213 -0.00288 -0.00184 -0.00339 2.16285 A10 2.00386 0.00382 -0.02133 0.03187 0.00755 2.01141 A11 2.16073 -0.00141 0.01654 -0.01754 -0.00019 2.16054 A12 2.10932 -0.00251 0.00214 -0.01356 -0.00994 2.09938 A13 2.17433 -0.00323 -0.00007 -0.02643 -0.02697 2.14736 A14 2.02474 0.00036 0.01646 -0.02085 -0.00564 2.01911 A15 1.52414 -0.00111 -0.07189 0.10360 0.03044 1.55458 A16 2.06634 0.00229 -0.02236 0.04082 0.01647 2.08282 A17 1.66849 0.00126 0.09726 -0.07967 0.01535 1.68383 A18 1.69808 0.00250 0.00699 0.00701 0.01929 1.71737 A19 2.05330 0.00228 0.01303 -0.00787 0.00141 2.05471 A20 2.11327 -0.00112 -0.00686 0.00543 0.00011 2.11337 A21 2.11224 -0.00129 -0.00650 0.00183 -0.00259 2.10965 A22 2.10311 0.00276 0.01832 0.03043 0.02413 2.12724 A23 2.23338 -0.00275 0.03959 -0.01791 -0.00293 2.23045 A24 1.89775 0.00351 0.00819 0.04414 0.02771 1.92545 A25 2.21773 -0.00413 0.02917 -0.03027 -0.01865 2.19907 A26 2.10066 0.00337 0.02181 0.01926 0.02351 2.12418 A27 1.94427 0.00236 -0.00323 0.03497 0.01417 1.95844 A28 1.93077 0.00630 0.05031 0.02895 0.06699 1.99775 A29 2.08424 0.02023 0.02854 0.07481 0.10335 2.18759 D1 0.30046 0.00516 0.07367 0.04552 0.11933 0.41979 D2 -3.10917 0.00090 0.02712 0.00069 0.02714 -3.08203 D3 -2.92538 0.00333 0.03607 0.04858 0.08374 -2.84164 D4 -0.05183 -0.00092 -0.01048 0.00374 -0.00845 -0.06028 D5 0.00444 -0.00122 -0.03717 0.01250 -0.02646 -0.02202 D6 3.04661 -0.00266 -0.04133 0.00577 -0.03809 3.00852 D7 -3.05299 0.00053 0.00039 0.00897 0.00843 -3.04456 D8 -0.01083 -0.00091 -0.00378 0.00224 -0.00319 -0.01402 D9 -0.31247 -0.00435 -0.03945 -0.05434 -0.09399 -0.40646 D10 2.90804 -0.00307 -0.03514 -0.04192 -0.07632 2.83172 D11 3.09341 -0.00096 0.00515 -0.01382 -0.01060 3.08281 D12 0.03073 0.00032 0.00945 -0.00139 0.00708 0.03781 D13 0.03826 0.00044 -0.02735 0.01649 -0.00987 0.02839 D14 -2.95814 0.00140 -0.00309 0.01119 0.00982 -2.94832 D15 3.09803 -0.00076 -0.03195 0.00416 -0.02772 3.07032 D16 0.10163 0.00021 -0.00769 -0.00114 -0.00802 0.09361 D17 0.39650 -0.00409 0.01305 -0.12207 -0.10969 0.28681 D18 -2.37515 -0.01776 -0.15135 -0.33896 -0.49079 -2.86594 D19 -2.65857 -0.00289 0.01730 -0.10822 -0.09043 -2.74901 D20 0.85296 -0.01655 -0.14710 -0.32511 -0.47153 0.38143 D21 0.25063 0.00490 0.06220 0.04256 0.10412 0.35475 D22 -3.09637 0.00193 0.01879 0.01051 0.03028 -3.06609 D23 -1.40668 0.00418 -0.00644 0.06841 0.06629 -1.34039 D24 -3.03148 0.00405 0.03968 0.04717 0.08599 -2.94549 D25 -0.09529 0.00108 -0.00373 0.01512 0.01215 -0.08314 D26 1.59440 0.00333 -0.02896 0.07302 0.04816 1.64256 D27 -0.72923 0.01359 0.13240 0.28122 0.41249 -0.31674 D28 2.64805 0.00416 -0.02695 0.14053 0.11329 2.76134 D29 2.56595 0.01411 0.15933 0.27207 0.43169 2.99764 D30 -0.33996 0.00467 -0.00002 0.13139 0.13249 -0.20746 D31 -0.28135 -0.00435 -0.03291 -0.05452 -0.08730 -0.36865 D32 2.95961 -0.00291 -0.02873 -0.04802 -0.07586 2.88374 D33 3.07016 -0.00109 0.00870 -0.01488 -0.00828 3.06188 D34 0.02793 0.00035 0.01288 -0.00837 0.00316 0.03109 D35 1.30008 -0.00517 -0.05325 0.01399 -0.04355 1.25653 D36 -1.74215 -0.00374 -0.04907 0.02050 -0.03212 -1.77426 D37 1.20434 -0.00162 -0.09280 0.01140 -0.08360 1.12074 D38 -0.96849 0.00170 -0.09360 0.02981 -0.06020 -1.02869 D39 -3.05624 -0.00137 -0.08588 0.00283 -0.08448 -3.14072 D40 -2.33647 0.01084 0.07225 0.20991 0.28216 -2.05432 Item Value Threshold Converged? Maximum Force 0.023456 0.000450 NO RMS Force 0.006015 0.000300 NO Maximum Displacement 0.451320 0.001800 NO RMS Displacement 0.122697 0.001200 NO Predicted change in Energy=-3.232014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.447070 -0.945158 -0.482411 2 6 0 2.169833 -1.459462 -0.435808 3 6 0 1.009185 -0.745462 -1.004855 4 6 0 1.183879 0.725207 -1.127980 5 6 0 2.513494 1.246719 -0.694990 6 6 0 3.635175 0.456077 -0.602704 7 1 0 -0.363525 -2.367287 -0.848107 8 1 0 4.308460 -1.593447 -0.315703 9 1 0 2.032685 -2.534780 -0.286432 10 6 0 -0.142493 -1.389871 -1.269573 11 6 0 0.197058 1.563703 -1.412076 12 1 0 2.624838 2.335815 -0.712862 13 1 0 4.620453 0.897113 -0.518974 14 1 0 -0.748275 1.301115 -1.847242 15 8 0 0.435887 -0.849905 2.025702 16 8 0 1.948316 1.047329 1.171165 17 16 0 1.693787 -0.337452 1.584321 18 1 0 -0.956646 -1.055632 -1.881663 19 1 0 0.255003 2.618686 -1.162344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377685 0.000000 3 C 2.501222 1.476725 0.000000 4 C 2.885987 2.494792 1.486117 0.000000 5 C 2.391878 2.740199 2.515501 1.492425 0.000000 6 C 1.418913 2.417514 2.915690 2.521349 1.375427 7 H 4.083727 2.722506 2.130545 3.469338 4.621874 8 H 1.090899 2.146183 3.475518 3.974790 3.381168 9 H 2.136771 1.094272 2.182967 3.472203 3.833775 10 C 3.701670 2.459037 1.345994 2.500573 3.786293 11 C 4.209661 3.739582 2.481456 1.325746 2.445520 12 H 3.390274 3.832481 3.491398 2.200624 1.094919 13 H 2.184520 3.400868 3.996923 3.494351 2.143008 14 H 4.950700 4.257733 2.826085 2.140613 3.459737 15 O 3.920067 3.071996 3.086074 3.603634 4.014281 16 O 2.991753 2.985872 2.971722 2.444217 1.960030 17 S 2.777533 2.359332 2.709056 2.957335 2.894266 18 H 4.621994 3.468205 2.174738 2.884661 4.330229 19 H 4.832452 4.563521 3.451244 2.109325 2.683561 6 7 8 9 10 6 C 0.000000 7 H 4.901144 0.000000 8 H 2.176288 4.765473 0.000000 9 H 3.407819 2.466852 2.462949 0.000000 10 C 4.257114 1.087121 4.556566 2.647411 0.000000 11 C 3.701698 4.010611 5.298420 4.629705 2.976441 12 H 2.136897 5.573847 4.293182 4.924955 4.674268 13 H 1.082726 5.966966 2.518243 4.304476 5.336605 14 H 4.634393 3.821450 6.024506 4.988382 2.818169 15 O 4.341607 3.346683 4.586050 3.276359 3.388941 16 O 2.518270 4.591479 3.841192 3.868231 4.033439 17 S 3.030141 3.777495 3.467583 2.905653 3.553058 18 H 5.000582 1.772136 5.519313 3.697126 1.072014 19 H 4.051622 5.034010 5.906723 5.521376 4.029644 11 12 13 14 15 11 C 0.000000 12 H 2.641813 0.000000 13 H 4.561623 2.467779 0.000000 14 H 1.073301 3.706118 5.545336 0.000000 15 O 4.207239 4.737093 5.199812 4.585719 0.000000 16 O 3.163334 2.380637 3.165352 4.055464 2.572387 17 S 3.851361 3.645581 3.809643 4.519313 1.428194 18 H 2.900425 5.069027 6.064171 2.366192 4.153187 19 H 1.085685 2.428615 4.736549 1.792106 4.714603 16 17 18 19 16 O 0.000000 17 S 1.467345 0.000000 18 H 4.709672 4.421947 0.000000 19 H 3.283555 4.284042 3.935242 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 -0.486775 1.323747 1.534979 2 6 0 -0.234412 -0.030620 1.530716 3 6 0 0.904042 -0.620019 0.797745 4 6 0 1.412122 0.205648 -0.328610 5 6 0 0.721305 1.514564 -0.520553 6 6 0 -0.007773 2.129986 0.470154 7 1 0 0.745597 -2.568009 1.645949 8 1 0 -1.143923 1.759345 2.288950 9 1 0 -0.654785 -0.654266 2.325564 10 6 0 1.344792 -1.860465 1.078341 11 6 0 2.276998 -0.232791 -1.232691 12 1 0 1.039467 2.095780 -1.392223 13 1 0 -0.293859 3.170712 0.384487 14 1 0 2.914186 -1.090616 -1.132181 15 8 0 -1.591590 -1.765193 -0.610891 16 8 0 -0.782318 0.564060 -1.343582 17 16 0 -1.490225 -0.350792 -0.440799 18 1 0 2.278425 -2.305414 0.796273 19 1 0 2.367961 0.233899 -2.208723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535961 1.1456758 0.9848112 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5228803359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 0.001012 0.013094 0.023042 Ang= 3.04 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) = 0.203588568247E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637941 -0.000711818 0.000768922 2 6 0.000994206 -0.005645123 -0.001466976 3 6 -0.003935579 0.001137242 -0.003373648 4 6 0.016655736 -0.015055294 0.004050489 5 6 -0.004183668 0.010224967 -0.009382519 6 6 0.001412578 -0.004081307 -0.004654993 7 1 0.003783066 -0.001842775 -0.005570807 8 1 0.000334976 0.000749698 -0.000526977 9 1 -0.000842870 0.000851993 0.001721617 10 6 0.004874697 -0.006071850 0.003069166 11 6 -0.012286327 0.017179400 -0.002556704 12 1 -0.001425067 0.000230279 0.002691237 13 1 0.001435408 -0.001019125 -0.000183410 14 1 -0.003620339 -0.003591161 0.001488018 15 8 0.000598135 -0.004210289 -0.000484595 16 8 0.004499808 -0.004206648 0.005962541 17 16 -0.008011543 0.006115125 0.012586064 18 1 -0.001027774 0.008004908 0.002623116 19 1 0.001382498 0.001941779 -0.006760542 ------------------------------------------------------------------- Cartesian Forces: Max 0.017179400 RMS 0.005816210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022311114 RMS 0.004040103 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.89D-02 DEPred=-3.23D-02 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1261D+00 Trust test= 8.94D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00747 0.00829 0.00963 0.01501 Eigenvalues --- 0.01670 0.01714 0.02038 0.02110 0.02128 Eigenvalues --- 0.02161 0.02235 0.02583 0.03335 0.04469 Eigenvalues --- 0.11543 0.12581 0.15144 0.15422 0.15859 Eigenvalues --- 0.15924 0.15966 0.15998 0.16035 0.18380 Eigenvalues --- 0.19373 0.21441 0.23222 0.24443 0.24826 Eigenvalues --- 0.25842 0.31668 0.32613 0.32783 0.33033 Eigenvalues --- 0.33121 0.33776 0.34876 0.34950 0.35003 Eigenvalues --- 0.35016 0.37201 0.40540 0.43326 0.44058 Eigenvalues --- 0.44776 0.45736 0.50492 0.889031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44630210D-02 EMin= 3.68546946D-03 Quartic linear search produced a step of 0.37320. Iteration 1 RMS(Cart)= 0.09315998 RMS(Int)= 0.02637784 Iteration 2 RMS(Cart)= 0.03230750 RMS(Int)= 0.00245741 Iteration 3 RMS(Cart)= 0.00165515 RMS(Int)= 0.00185325 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00185324 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00185324 Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60345 -0.00092 -0.00083 -0.00687 -0.00772 2.59573 R2 2.68136 -0.00026 0.00739 -0.00313 0.00413 2.68549 R3 2.06150 -0.00026 -0.00169 0.00044 -0.00125 2.06026 R4 2.79061 0.00029 0.00032 0.00458 0.00494 2.79554 R5 2.06787 -0.00050 0.00165 -0.00197 -0.00032 2.06756 R6 4.45849 0.00913 0.00000 0.00000 0.00000 4.45849 R7 2.80836 -0.00033 0.00248 0.00425 0.00694 2.81529 R8 2.54356 -0.00660 0.00514 -0.03314 -0.02800 2.51556 R9 2.82027 -0.00255 -0.00427 -0.00526 -0.00942 2.81085 R10 2.50530 0.02231 -0.01356 0.09015 0.07659 2.58188 R11 2.59918 0.00540 -0.01444 0.02164 0.00710 2.60628 R12 2.06910 0.00004 -0.00143 0.00047 -0.00096 2.06814 R13 3.70392 0.01074 0.00000 0.00000 0.00000 3.70392 R14 2.04606 0.00088 -0.00076 0.00245 0.00169 2.04775 R15 2.05436 -0.00127 0.00169 -0.00575 -0.00406 2.05030 R16 2.02581 0.00178 0.00007 0.00428 0.00435 2.03016 R17 2.02825 0.00346 -0.00015 0.01192 0.01178 2.04002 R18 2.05165 0.00041 -0.00012 0.00198 0.00186 2.05351 R19 2.69889 0.00083 -0.00361 0.00041 -0.00320 2.69569 R20 2.77288 0.00447 -0.03447 0.00938 -0.02511 2.74777 A1 2.08798 0.00025 0.00184 -0.00423 -0.00365 2.08432 A2 2.10021 0.00074 0.00026 0.00811 0.00886 2.10907 A3 2.08880 -0.00101 -0.00326 -0.00297 -0.00565 2.08315 A4 2.13545 -0.00268 -0.01641 -0.01139 -0.02940 2.10605 A5 2.08020 0.00140 0.01090 0.00513 0.01549 2.09569 A6 2.01443 0.00093 -0.00345 0.00438 0.00086 2.01529 A7 2.00205 0.00302 -0.00085 0.01283 0.01083 2.01288 A8 2.11390 -0.00093 0.00158 -0.00337 -0.00150 2.11240 A9 2.16285 -0.00204 -0.00127 -0.00579 -0.00679 2.15606 A10 2.01141 -0.00068 0.00282 -0.01066 -0.00935 2.00206 A11 2.16054 -0.00041 -0.00007 0.00850 0.00829 2.16884 A12 2.09938 0.00128 -0.00371 0.01223 0.00837 2.10775 A13 2.14736 -0.00213 -0.01006 -0.01259 -0.02412 2.12324 A14 2.01911 0.00041 -0.00210 0.00816 0.00610 2.02521 A15 1.55458 0.00136 0.01136 -0.00675 0.00519 1.55978 A16 2.08282 0.00174 0.00615 0.00452 0.01061 2.09343 A17 1.68383 -0.00313 0.00573 0.00447 0.01059 1.69442 A18 1.71737 0.00170 0.00720 0.00121 0.00797 1.72534 A19 2.05471 0.00098 0.00053 0.00731 0.00623 2.06094 A20 2.11337 -0.00222 0.00004 -0.01773 -0.01735 2.09603 A21 2.10965 0.00109 -0.00096 0.00621 0.00556 2.11521 A22 2.12724 0.00295 0.00900 0.01854 0.02099 2.14823 A23 2.23045 -0.00732 -0.00109 -0.04125 -0.04891 2.18154 A24 1.92545 0.00437 0.01034 0.02407 0.02785 1.95330 A25 2.19907 -0.00433 -0.00696 -0.01657 -0.03078 2.16830 A26 2.12418 0.00397 0.00878 0.03015 0.03168 2.15585 A27 1.95844 0.00051 0.00529 -0.00078 -0.00277 1.95567 A28 1.99775 0.00560 0.02500 0.05107 0.07662 2.07437 A29 2.18759 0.01076 0.03857 0.04315 0.08172 2.26931 D1 0.41979 0.00092 0.04453 0.00396 0.04809 0.46788 D2 -3.08203 -0.00001 0.01013 -0.00120 0.00837 -3.07366 D3 -2.84164 0.00077 0.03125 0.01252 0.04346 -2.79818 D4 -0.06028 -0.00016 -0.00315 0.00737 0.00374 -0.05654 D5 -0.02202 0.00060 -0.00988 0.03620 0.02582 0.00380 D6 3.00852 -0.00083 -0.01421 -0.00606 -0.02012 2.98840 D7 -3.04456 0.00062 0.00315 0.02692 0.02938 -3.01519 D8 -0.01402 -0.00080 -0.00119 -0.01534 -0.01657 -0.03059 D9 -0.40646 -0.00231 -0.03508 -0.03660 -0.07121 -0.47767 D10 2.83172 -0.00275 -0.02848 -0.07665 -0.10480 2.72692 D11 3.08281 -0.00154 -0.00396 -0.03193 -0.03641 3.04640 D12 0.03781 -0.00198 0.00264 -0.07198 -0.07000 -0.03219 D13 0.02839 0.00092 -0.00368 0.02197 0.01818 0.04657 D14 -2.94832 -0.00050 0.00367 -0.04854 -0.04485 -2.99317 D15 3.07032 0.00145 -0.01034 0.06349 0.05308 3.12340 D16 0.09361 0.00003 -0.00299 -0.00701 -0.00996 0.08366 D17 0.28681 -0.00555 -0.04094 -0.23049 -0.27154 0.01527 D18 -2.86594 -0.00440 -0.18316 -0.05973 -0.24308 -3.10902 D19 -2.74901 -0.00633 -0.03375 -0.27543 -0.30899 -3.05800 D20 0.38143 -0.00518 -0.17597 -0.10466 -0.28053 0.10090 D21 0.35475 0.00086 0.03886 0.01704 0.05577 0.41052 D22 -3.06609 0.00127 0.01130 0.01837 0.02979 -3.03631 D23 -1.34039 0.00384 0.02474 0.01693 0.04160 -1.29879 D24 -2.94549 0.00206 0.03209 0.08460 0.11646 -2.82902 D25 -0.08314 0.00247 0.00454 0.08593 0.09048 0.00734 D26 1.64256 0.00505 0.01797 0.08449 0.10229 1.74485 D27 -0.31674 0.00333 0.15394 0.04050 0.19492 -0.12182 D28 2.76134 0.00671 0.04228 0.31133 0.35356 3.11490 D29 2.99764 0.00202 0.16111 -0.03132 0.12983 3.12747 D30 -0.20746 0.00541 0.04945 0.23950 0.28848 0.08101 D31 -0.36865 -0.00212 -0.03258 -0.05075 -0.08332 -0.45197 D32 2.88374 -0.00048 -0.02831 -0.00698 -0.03531 2.84843 D33 3.06188 -0.00231 -0.00309 -0.05254 -0.05536 3.00652 D34 0.03109 -0.00067 0.00118 -0.00878 -0.00736 0.02373 D35 1.25653 -0.00286 -0.01625 -0.05781 -0.07410 1.18243 D36 -1.77426 -0.00122 -0.01199 -0.01404 -0.02609 -1.80036 D37 1.12074 -0.00124 -0.03120 0.03470 0.00299 1.12373 D38 -1.02869 0.00091 -0.02247 0.04799 0.02600 -1.00269 D39 -3.14072 -0.00052 -0.03153 0.04197 0.01048 -3.13023 D40 -2.05432 0.00291 0.10530 0.02799 0.13329 -1.92103 Item Value Threshold Converged? Maximum Force 0.022311 0.000450 NO RMS Force 0.003797 0.000300 NO Maximum Displacement 0.674629 0.001800 NO RMS Displacement 0.117421 0.001200 NO Predicted change in Energy=-1.280438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.426925 -0.947771 -0.479901 2 6 0 2.153292 -1.448583 -0.362335 3 6 0 1.002959 -0.731843 -0.955172 4 6 0 1.169719 0.742755 -1.086412 5 6 0 2.496693 1.259153 -0.656355 6 6 0 3.615012 0.452275 -0.634877 7 1 0 -0.258766 -2.438524 -1.101034 8 1 0 4.295704 -1.591596 -0.340843 9 1 0 1.998660 -2.516059 -0.178897 10 6 0 -0.118763 -1.375928 -1.269700 11 6 0 0.170536 1.600515 -1.450532 12 1 0 2.608264 2.347817 -0.646368 13 1 0 4.611448 0.875323 -0.586074 14 1 0 -0.807605 1.287327 -1.783017 15 8 0 0.492357 -0.986428 2.058697 16 8 0 1.970430 0.992635 1.212798 17 16 0 1.717817 -0.359320 1.684690 18 1 0 -0.979920 -0.925760 -1.727862 19 1 0 0.299422 2.677319 -1.519342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373599 0.000000 3 C 2.479541 1.479338 0.000000 4 C 2.884565 2.508718 1.489789 0.000000 5 C 2.401454 2.745215 2.506910 1.487439 0.000000 6 C 1.421099 2.413331 2.885749 2.503542 1.379185 7 H 4.023988 2.709924 2.127437 3.487309 4.632830 8 H 1.090240 2.147287 3.458142 3.972008 3.385670 9 H 2.142446 1.094105 2.185739 3.482901 3.837738 10 C 3.657733 2.447617 1.331178 2.486483 3.763038 11 C 4.247347 3.796379 2.525510 1.366273 2.481582 12 H 3.399826 3.834100 3.486641 2.199835 1.094411 13 H 2.176704 3.390152 3.967418 3.480433 2.150454 14 H 4.962360 4.274395 2.835580 2.166016 3.491209 15 O 3.880420 2.972152 3.067399 3.652478 4.053579 16 O 2.958341 2.911018 2.934266 2.447436 1.960030 17 S 2.820067 2.359332 2.760194 3.032159 2.950695 18 H 4.580194 3.457604 2.136928 2.795773 4.243678 19 H 4.899285 4.668894 3.526420 2.165037 2.753895 6 7 8 9 10 6 C 0.000000 7 H 4.855943 0.000000 8 H 2.174214 4.694505 0.000000 9 H 3.410502 2.439738 2.481384 0.000000 10 C 4.205521 1.084971 4.516283 2.640688 0.000000 11 C 3.721312 4.076799 5.332728 4.680307 2.995931 12 H 2.146335 5.597825 4.296483 4.924168 4.657412 13 H 1.083622 5.913185 2.499104 4.300457 5.283027 14 H 4.644898 3.827309 6.034220 4.991399 2.798378 15 O 4.367628 3.557621 4.537561 3.100894 3.406377 16 O 2.531905 4.700637 3.807748 3.774724 4.017165 17 S 3.104582 3.998779 3.502397 2.864150 3.624216 18 H 4.920061 1.789255 5.495395 3.714873 1.074315 19 H 4.089772 5.163179 5.965129 5.626312 4.082403 11 12 13 14 15 11 C 0.000000 12 H 2.673510 0.000000 13 H 4.582018 2.486890 0.000000 14 H 1.079534 3.752968 5.564939 0.000000 15 O 4.371559 4.786608 5.237159 4.649583 0.000000 16 O 3.271462 2.387435 3.197605 4.096245 2.610925 17 S 4.008073 3.681755 3.879924 4.595018 1.426498 18 H 2.789718 4.976042 5.984227 2.220470 4.063164 19 H 1.086671 2.490262 4.765684 1.796416 5.124707 16 17 18 19 16 O 0.000000 17 S 1.454055 0.000000 18 H 4.586096 4.386815 0.000000 19 H 3.618704 4.636684 3.829148 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 -0.326737 1.314791 1.558668 2 6 0 -0.304907 -0.056113 1.475480 3 6 0 0.791353 -0.751662 0.766350 4 6 0 1.443257 0.029624 -0.321806 5 6 0 0.929658 1.415960 -0.485401 6 6 0 0.311548 2.085665 0.549773 7 1 0 0.570517 -2.600765 1.794962 8 1 0 -0.921824 1.819106 2.320351 9 1 0 -0.846472 -0.658712 2.210769 10 6 0 1.100802 -2.014510 1.051817 11 6 0 2.354256 -0.486310 -1.199641 12 1 0 1.319327 1.974647 -1.342001 13 1 0 0.182187 3.161239 0.524422 14 1 0 2.772977 -1.478682 -1.127091 15 8 0 -1.845157 -1.537154 -0.590394 16 8 0 -0.695032 0.693557 -1.310166 17 16 0 -1.578468 -0.138179 -0.508897 18 1 0 1.900312 -2.570565 0.598231 19 1 0 2.804597 0.088701 -2.004259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2766670 1.1075316 0.9569722 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 349.6587595621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997760 -0.012565 0.008009 0.065213 Ang= -7.67 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) = 0.122910597680E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0004 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 0.004261798 0.003360232 0.000500087 2 6 -0.001061697 -0.007153721 -0.007344003 3 6 0.006425235 0.012500036 0.007554541 4 6 -0.021489487 0.016439267 -0.002640938 5 6 -0.003091261 0.007268228 -0.014248381 6 6 0.000934559 -0.003321326 0.000634677 7 1 0.000376283 0.000962615 -0.000550061 8 1 0.000444500 0.000448438 0.000301160 9 1 -0.000390786 0.001096414 0.001995624 10 6 -0.008860270 -0.010786140 -0.005236413 11 6 0.024918577 -0.016497158 -0.000933427 12 1 -0.000998214 -0.000414159 0.003352141 13 1 0.000639087 -0.000132450 -0.000540362 14 1 0.000719673 -0.001999651 0.002781757 15 8 0.001031610 -0.000353072 0.001260539 16 8 0.004002605 0.004471104 0.005325245 17 16 -0.006850888 -0.004399115 0.005111609 18 1 -0.001914654 0.002628891 -0.000200629 19 1 0.000903330 -0.004118433 0.002876833 ------------------------------------------------------------------- Cartesian Forces: Max 0.024918577 RMS 0.006948827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034867752 RMS 0.004458173 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.07D-03 DEPred=-1.28D-02 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 2.4000D+00 2.5223D+00 Trust test= 6.30D-01 RLast= 8.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00818 0.00857 0.01363 0.01461 Eigenvalues --- 0.01677 0.01877 0.02105 0.02129 0.02151 Eigenvalues --- 0.02188 0.02283 0.02597 0.03334 0.04478 Eigenvalues --- 0.11440 0.12247 0.14950 0.15141 0.15746 Eigenvalues --- 0.15902 0.15984 0.15999 0.16054 0.18408 Eigenvalues --- 0.19203 0.21329 0.23105 0.24741 0.24901 Eigenvalues --- 0.25713 0.31653 0.32608 0.32768 0.33027 Eigenvalues --- 0.33683 0.34547 0.34887 0.34956 0.35006 Eigenvalues --- 0.35074 0.39627 0.40652 0.43805 0.44727 Eigenvalues --- 0.45056 0.46211 0.57314 0.889271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.75138607D-03 EMin= 3.27764354D-03 Quartic linear search produced a step of -0.09527. Iteration 1 RMS(Cart)= 0.08147414 RMS(Int)= 0.01493055 Iteration 2 RMS(Cart)= 0.02403536 RMS(Int)= 0.00239748 Iteration 3 RMS(Cart)= 0.00104902 RMS(Int)= 0.00231464 Iteration 4 RMS(Cart)= 0.00000803 RMS(Int)= 0.00231464 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00231464 Iteration 1 RMS(Cart)= 0.00109266 RMS(Int)= 0.00023544 Iteration 2 RMS(Cart)= 0.00011297 RMS(Int)= 0.00024611 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00024837 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00024861 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59573 0.00477 0.00074 0.01311 0.01417 2.60989 R2 2.68549 -0.00146 -0.00039 0.00191 0.00066 2.68615 R3 2.06026 0.00013 0.00012 -0.00074 -0.00062 2.05963 R4 2.79554 0.00177 -0.00047 0.01141 0.01068 2.80623 R5 2.06756 -0.00068 0.00003 -0.00246 -0.00243 2.06513 R6 4.45849 0.00516 0.00000 0.00000 0.00000 4.45849 R7 2.81529 -0.00359 -0.00066 -0.00184 -0.00367 2.81162 R8 2.51556 0.01366 0.00267 -0.00618 -0.00351 2.51205 R9 2.81085 -0.00265 0.00090 0.01366 0.01397 2.82482 R10 2.58188 -0.03487 -0.00730 -0.08476 -0.09206 2.48982 R11 2.60628 0.00280 -0.00068 0.01187 0.00995 2.61623 R12 2.06814 -0.00048 0.00009 0.00110 0.00119 2.06933 R13 3.70392 0.00748 0.00000 0.00000 0.00000 3.70392 R14 2.04775 0.00051 -0.00016 0.00341 0.00325 2.05100 R15 2.05030 -0.00108 0.00039 -0.00969 -0.00930 2.04100 R16 2.03016 0.00272 -0.00041 0.00459 0.00418 2.03434 R17 2.04002 -0.00093 -0.00112 -0.00179 -0.00291 2.03711 R18 2.05351 -0.00416 -0.00018 -0.01569 -0.01587 2.03764 R19 2.69569 -0.00040 0.00031 -0.00345 -0.00315 2.69254 R20 2.74777 0.00809 0.00239 0.01477 0.01759 2.76536 A1 2.08432 -0.00013 0.00035 0.00626 0.00642 2.09074 A2 2.10907 0.00068 -0.00084 0.00427 0.00341 2.11248 A3 2.08315 -0.00055 0.00054 -0.00947 -0.00888 2.07427 A4 2.10605 -0.00130 0.00280 -0.00581 -0.00208 2.10397 A5 2.09569 0.00080 -0.00148 0.00668 0.00450 2.10019 A6 2.01529 0.00088 -0.00008 0.00630 0.00560 2.02089 A7 2.01288 -0.00053 -0.00103 -0.00505 -0.00702 2.00586 A8 2.11240 0.00150 0.00014 0.00824 0.00806 2.12046 A9 2.15606 -0.00090 0.00065 0.00048 0.00080 2.15686 A10 2.00206 0.00317 0.00089 0.00988 0.00995 2.01201 A11 2.16884 -0.00273 -0.00079 -0.00719 -0.00837 2.16047 A12 2.10775 -0.00037 -0.00080 0.00297 0.00205 2.10980 A13 2.12324 -0.00148 0.00230 -0.01458 -0.00955 2.11369 A14 2.02521 0.00147 -0.00058 0.00166 -0.00036 2.02485 A15 1.55978 0.00082 -0.00049 0.05818 0.05407 1.61384 A16 2.09343 0.00040 -0.00101 0.01628 0.01456 2.10799 A17 1.69442 -0.00189 -0.00101 -0.06204 -0.06714 1.62728 A18 1.72534 -0.00015 -0.00076 -0.00535 -0.00029 1.72505 A19 2.06094 0.00038 -0.00059 -0.00292 -0.00556 2.05538 A20 2.09603 -0.00056 0.00165 -0.00772 -0.00552 2.09051 A21 2.11521 0.00015 -0.00053 0.00733 0.00797 2.12318 A22 2.14823 0.00086 -0.00200 0.01422 0.01220 2.16042 A23 2.18154 -0.00188 0.00466 -0.03412 -0.02948 2.15206 A24 1.95330 0.00102 -0.00265 0.01965 0.01697 1.97028 A25 2.16830 -0.00180 0.00293 -0.02002 -0.01892 2.14938 A26 2.15585 -0.00110 -0.00302 0.00913 0.00428 2.16013 A27 1.95567 0.00314 0.00026 0.01907 0.01750 1.97318 A28 2.07437 0.00155 -0.00730 0.04627 0.02293 2.09730 A29 2.26931 0.00287 -0.00779 0.04463 0.03685 2.30616 D1 0.46788 -0.00079 -0.00458 -0.00947 -0.01283 0.45505 D2 -3.07366 0.00051 -0.00080 0.01269 0.01238 -3.06128 D3 -2.79818 -0.00075 -0.00414 -0.00020 -0.00419 -2.80237 D4 -0.05654 0.00054 -0.00036 0.02196 0.02102 -0.03552 D5 0.00380 0.00044 -0.00246 0.03564 0.03252 0.03632 D6 2.98840 0.00023 0.00192 0.01292 0.01278 3.00119 D7 -3.01519 0.00032 -0.00280 0.02554 0.02321 -2.99197 D8 -0.03059 0.00011 0.00158 0.00282 0.00348 -0.02711 D9 -0.47767 0.00043 0.00678 -0.01082 -0.00555 -0.48322 D10 2.72692 -0.00074 0.00998 -0.07348 -0.06386 2.66306 D11 3.04640 -0.00082 0.00347 -0.03226 -0.02953 3.01687 D12 -0.03219 -0.00199 0.00667 -0.09492 -0.08784 -0.12003 D13 0.04657 0.00002 -0.00173 0.00791 0.00753 0.05410 D14 -2.99317 -0.00084 0.00427 -0.05571 -0.04881 -3.04198 D15 3.12340 0.00132 -0.00506 0.07263 0.06749 -3.09230 D16 0.08366 0.00047 0.00095 0.00901 0.01116 0.09481 D17 0.01527 0.00025 0.02587 -0.10147 -0.07610 -0.06082 D18 -3.10902 -0.00024 0.02316 -0.08265 -0.05999 3.11418 D19 -3.05800 -0.00104 0.02944 -0.16925 -0.13931 3.08588 D20 0.10090 -0.00154 0.02673 -0.15043 -0.12320 -0.02230 D21 0.41052 -0.00009 -0.00531 0.01612 0.01052 0.42104 D22 -3.03631 0.00139 -0.00284 0.03125 0.03029 -3.00602 D23 -1.29879 0.00174 -0.00396 0.05411 0.05692 -1.24187 D24 -2.82902 0.00057 -0.01110 0.07663 0.06439 -2.76464 D25 0.00734 0.00205 -0.00862 0.09176 0.08416 0.09149 D26 1.74485 0.00240 -0.00975 0.11462 0.11079 1.85564 D27 -0.12182 0.00242 -0.01857 0.17724 0.15782 0.03599 D28 3.11490 -0.00117 -0.03369 0.06098 0.02648 3.14139 D29 3.12747 0.00133 -0.01237 0.10964 0.09808 -3.05764 D30 0.08101 -0.00226 -0.02748 -0.00663 -0.03326 0.04776 D31 -0.45197 0.00020 0.00794 -0.03716 -0.02898 -0.48094 D32 2.84843 0.00048 0.00336 -0.01275 -0.00755 2.84088 D33 3.00652 -0.00150 0.00527 -0.05009 -0.04688 2.95964 D34 0.02373 -0.00122 0.00070 -0.02568 -0.02545 -0.00172 D35 1.18243 -0.00025 0.00706 -0.00935 -0.00802 1.17441 D36 -1.80036 0.00003 0.00249 0.01506 0.01340 -1.78696 D37 1.12373 -0.00330 -0.00028 -0.27736 -0.27603 0.84770 D38 -1.00269 -0.00179 -0.00248 -0.26677 -0.26768 -1.27037 D39 -3.13023 -0.00168 -0.00100 -0.26624 -0.26658 2.88637 D40 -1.92103 -0.00251 -0.01270 -0.06438 -0.07707 -1.99810 Item Value Threshold Converged? Maximum Force 0.034868 0.000450 NO RMS Force 0.004403 0.000300 NO Maximum Displacement 0.391083 0.001800 NO RMS Displacement 0.091331 0.001200 NO Predicted change in Energy=-5.675935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.429803 -0.937023 -0.499955 2 6 0 2.154414 -1.450266 -0.368079 3 6 0 0.989341 -0.735186 -0.948133 4 6 0 1.153077 0.738995 -1.065035 5 6 0 2.488209 1.267879 -0.650034 6 6 0 3.613980 0.462282 -0.668906 7 1 0 -0.212345 -2.459353 -1.284982 8 1 0 4.306838 -1.570961 -0.370206 9 1 0 2.005795 -2.513321 -0.162942 10 6 0 -0.108405 -1.384958 -1.322084 11 6 0 0.193341 1.554338 -1.452435 12 1 0 2.580022 2.358126 -0.604811 13 1 0 4.614740 0.881434 -0.641349 14 1 0 -0.804550 1.220828 -1.687068 15 8 0 0.377182 -0.779476 2.250385 16 8 0 2.132635 0.916736 1.245220 17 16 0 1.616299 -0.385756 1.667529 18 1 0 -0.978482 -0.893712 -1.722772 19 1 0 0.312290 2.622700 -1.536876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381096 0.000000 3 C 2.489469 1.484991 0.000000 4 C 2.883025 2.506250 1.487846 0.000000 5 C 2.402231 2.753040 2.519471 1.494832 0.000000 6 C 1.421450 2.424597 2.898384 2.507894 1.384450 7 H 4.024798 2.731395 2.128443 3.484564 4.646333 8 H 1.089910 2.155807 3.469627 3.970503 3.383006 9 H 2.150835 1.092819 2.193506 3.481158 3.842844 10 C 3.659980 2.456571 1.329319 2.483664 3.772479 11 C 4.193898 3.748237 2.475855 1.317557 2.447923 12 H 3.404574 3.839405 3.495241 2.206709 1.095040 13 H 2.175053 3.400692 3.981343 3.490402 2.161376 14 H 4.898500 4.198803 2.755007 2.109832 3.452523 15 O 4.111896 3.234945 3.256873 3.728241 4.130439 16 O 2.857394 2.864595 2.974351 2.515632 1.960030 17 S 2.879354 2.359332 2.712354 2.991078 2.977555 18 H 4.574946 3.458321 2.120737 2.764398 4.223883 19 H 4.844142 4.620450 3.475688 2.116104 2.712315 6 7 8 9 10 6 C 0.000000 7 H 4.853480 0.000000 8 H 2.168721 4.695644 0.000000 9 H 3.420011 2.486369 2.495156 0.000000 10 C 4.206553 1.080048 4.520514 2.662077 0.000000 11 C 3.675225 4.037615 5.278217 4.636122 2.957618 12 H 2.160417 5.609639 4.298215 4.925036 4.663989 13 H 1.085342 5.905580 2.486476 4.308112 5.282805 14 H 4.597331 3.749149 5.971140 4.915778 2.721756 15 O 4.532228 3.958327 4.789170 3.388620 3.655809 16 O 2.462679 4.826886 3.677689 3.710026 4.112311 17 S 3.188860 4.044881 3.577160 2.833524 3.593159 18 H 4.903067 1.797181 5.497519 3.736591 1.076526 19 H 4.040041 5.115266 5.907988 5.579817 4.035398 11 12 13 14 15 11 C 0.000000 12 H 2.657214 0.000000 13 H 4.545264 2.514364 0.000000 14 H 1.077993 3.730959 5.529685 0.000000 15 O 4.380795 4.780083 5.392370 4.571788 0.000000 16 O 3.383007 2.387545 3.117889 4.161471 2.639907 17 S 3.939918 3.690688 3.990907 4.437899 1.424833 18 H 2.727490 4.948458 5.966972 2.121982 4.199625 19 H 1.078274 2.466040 4.727054 1.798647 5.091400 16 17 18 19 16 O 0.000000 17 S 1.463364 0.000000 18 H 4.665377 4.299424 0.000000 19 H 3.736846 4.584698 3.750440 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 0.041604 1.464403 1.483334 2 6 0 -0.124378 0.093671 1.514472 3 6 0 0.782176 -0.794109 0.742976 4 6 0 1.377025 -0.178208 -0.473784 5 6 0 1.031167 1.258992 -0.695951 6 6 0 0.657438 2.075821 0.357529 7 1 0 0.633666 -2.478020 2.036290 8 1 0 -0.386680 2.100050 2.258208 9 1 0 -0.663071 -0.378407 2.339824 10 6 0 1.023853 -2.043339 1.127824 11 6 0 2.116466 -0.837892 -1.342116 12 1 0 1.351095 1.687846 -1.651380 13 1 0 0.670844 3.157693 0.271856 14 1 0 2.325443 -1.892064 -1.257744 15 8 0 -2.158011 -1.361073 -0.538069 16 8 0 -0.822524 0.828142 -1.164902 17 16 0 -1.607644 -0.066186 -0.313317 18 1 0 1.655920 -2.719436 0.578012 19 1 0 2.547271 -0.391264 -2.223935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683941 1.0924786 0.9364185 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 348.6237877867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996576 0.030004 -0.050893 0.057849 Ang= 9.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125702668238E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0004 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 -0.003306455 0.000014974 -0.000664890 2 6 -0.000235555 -0.003327523 -0.007507824 3 6 0.016685211 0.004775396 0.009644329 4 6 0.026067543 -0.016287893 0.014493165 5 6 0.003132660 0.001126517 -0.011417263 6 6 -0.003638703 -0.000972353 0.000818159 7 1 -0.000759381 -0.000273310 0.001725296 8 1 -0.000480725 -0.000111024 0.000661209 9 1 0.000272952 0.001357247 0.000540053 10 6 -0.009999825 -0.007923195 -0.006418624 11 6 -0.020472815 0.017971387 -0.007055284 12 1 -0.000177292 -0.002037259 0.002196246 13 1 -0.000736871 0.000224591 -0.000490509 14 1 -0.002995168 0.000050179 -0.003241617 15 8 0.003034589 -0.000070963 -0.005741501 16 8 -0.006599562 -0.003430746 0.006418119 17 16 0.003130372 0.006015303 0.007990137 18 1 -0.002465413 0.000327235 -0.001511141 19 1 -0.000455561 0.002571438 -0.000438060 ------------------------------------------------------------------- Cartesian Forces: Max 0.026067543 RMS 0.007350778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033326358 RMS 0.004507836 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 2.79D-04 DEPred=-5.68D-03 R=-4.92D-02 Trust test=-4.92D-02 RLast= 6.17D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51929. Iteration 1 RMS(Cart)= 0.04506497 RMS(Int)= 0.00262421 Iteration 2 RMS(Cart)= 0.00345724 RMS(Int)= 0.00056764 Iteration 3 RMS(Cart)= 0.00002174 RMS(Int)= 0.00056746 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056746 Iteration 1 RMS(Cart)= 0.00026387 RMS(Int)= 0.00005740 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00006000 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00006055 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00006061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60989 -0.00250 -0.00736 0.00000 -0.00741 2.60248 R2 2.68615 0.00125 -0.00034 0.00000 -0.00011 2.68604 R3 2.05963 -0.00024 0.00032 0.00000 0.00032 2.05996 R4 2.80623 -0.00456 -0.00555 0.00000 -0.00551 2.80072 R5 2.06513 -0.00126 0.00126 0.00000 0.00126 2.06639 R6 4.45849 0.00257 0.00000 0.00000 0.00000 4.45849 R7 2.81162 0.00268 0.00191 0.00000 0.00217 2.81379 R8 2.51205 0.01651 0.00182 0.00000 0.00182 2.51387 R9 2.82482 -0.00323 -0.00725 0.00000 -0.00710 2.81772 R10 2.48982 0.03333 0.04781 0.00000 0.04781 2.53763 R11 2.61623 -0.00293 -0.00517 0.00000 -0.00487 2.61136 R12 2.06933 -0.00195 -0.00062 0.00000 -0.00062 2.06871 R13 3.70392 0.00596 0.00000 0.00000 0.00000 3.70392 R14 2.05100 -0.00061 -0.00169 0.00000 -0.00169 2.04931 R15 2.04100 0.00040 0.00483 0.00000 0.00483 2.04583 R16 2.03434 0.00270 -0.00217 0.00000 -0.00217 2.03217 R17 2.03711 0.00346 0.00151 0.00000 0.00151 2.03862 R18 2.03764 0.00253 0.00824 0.00000 0.00824 2.04588 R19 2.69254 -0.00497 0.00163 0.00000 0.00163 2.69418 R20 2.76536 -0.00663 -0.00913 0.00000 -0.00928 2.75608 A1 2.09074 0.00151 -0.00333 0.00000 -0.00325 2.08749 A2 2.11248 -0.00119 -0.00177 0.00000 -0.00179 2.11069 A3 2.07427 -0.00030 0.00461 0.00000 0.00458 2.07885 A4 2.10397 -0.00178 0.00108 0.00000 0.00088 2.10485 A5 2.10019 0.00073 -0.00234 0.00000 -0.00216 2.09803 A6 2.02089 0.00122 -0.00291 0.00000 -0.00276 2.01813 A7 2.00586 0.00066 0.00365 0.00000 0.00387 2.00973 A8 2.12046 -0.00075 -0.00418 0.00000 -0.00409 2.11636 A9 2.15686 0.00009 -0.00042 0.00000 -0.00033 2.15653 A10 2.01201 0.00109 -0.00517 0.00000 -0.00492 2.00709 A11 2.16047 0.00022 0.00435 0.00000 0.00446 2.16493 A12 2.10980 -0.00126 -0.00107 0.00000 -0.00106 2.10874 A13 2.11369 -0.00197 0.00496 0.00000 0.00432 2.11801 A14 2.02485 -0.00049 0.00019 0.00000 0.00050 2.02535 A15 1.61384 0.00123 -0.02808 0.00000 -0.02719 1.58666 A16 2.10799 0.00257 -0.00756 0.00000 -0.00736 2.10063 A17 1.62728 0.00012 0.03487 0.00000 0.03585 1.66313 A18 1.72505 -0.00192 0.00015 0.00000 -0.00126 1.72379 A19 2.05538 0.00076 0.00289 0.00000 0.00337 2.05876 A20 2.09051 0.00031 0.00286 0.00000 0.00274 2.09325 A21 2.12318 -0.00098 -0.00414 0.00000 -0.00440 2.11878 A22 2.16042 -0.00057 -0.00633 0.00000 -0.00633 2.15410 A23 2.15206 0.00129 0.01531 0.00000 0.01532 2.16738 A24 1.97028 -0.00069 -0.00881 0.00000 -0.00881 1.96147 A25 2.14938 0.00156 0.00982 0.00000 0.01036 2.15974 A26 2.16013 0.00004 -0.00222 0.00000 -0.00169 2.15844 A27 1.97318 -0.00154 -0.00909 0.00000 -0.00856 1.96462 A28 2.09730 -0.00363 -0.01191 0.00000 -0.00793 2.08937 A29 2.30616 0.00243 -0.01913 0.00000 -0.01913 2.28702 D1 0.45505 -0.00064 0.00666 0.00000 0.00637 0.46143 D2 -3.06128 0.00016 -0.00643 0.00000 -0.00654 -3.06782 D3 -2.80237 -0.00049 0.00218 0.00000 0.00215 -2.80022 D4 -0.03552 0.00032 -0.01092 0.00000 -0.01076 -0.04628 D5 0.03632 0.00030 -0.01689 0.00000 -0.01671 0.01961 D6 3.00119 0.00078 -0.00664 0.00000 -0.00613 2.99505 D7 -2.99197 0.00021 -0.01205 0.00000 -0.01215 -3.00413 D8 -0.02711 0.00069 -0.00181 0.00000 -0.00158 -0.02869 D9 -0.48322 0.00076 0.00288 0.00000 0.00324 -0.47998 D10 2.66306 0.00003 0.03316 0.00000 0.03325 2.69631 D11 3.01687 0.00005 0.01533 0.00000 0.01552 3.03239 D12 -0.12003 -0.00068 0.04561 0.00000 0.04553 -0.07451 D13 0.05410 0.00011 -0.00391 0.00000 -0.00422 0.04987 D14 -3.04198 -0.00102 0.02534 0.00000 0.02472 -3.01726 D15 -3.09230 0.00085 -0.03505 0.00000 -0.03502 -3.12732 D16 0.09481 -0.00028 -0.00579 0.00000 -0.00608 0.08874 D17 -0.06082 0.00198 0.03952 0.00000 0.03964 -0.02119 D18 3.11418 0.00077 0.03115 0.00000 0.03127 -3.13773 D19 3.08588 0.00119 0.07234 0.00000 0.07222 -3.12509 D20 -0.02230 -0.00002 0.06398 0.00000 0.06386 0.04155 D21 0.42104 -0.00057 -0.00546 0.00000 -0.00539 0.41565 D22 -3.00602 0.00033 -0.01573 0.00000 -0.01618 -3.02220 D23 -1.24187 -0.00127 -0.02956 0.00000 -0.03119 -1.27306 D24 -2.76464 0.00056 -0.03344 0.00000 -0.03315 -2.79779 D25 0.09149 0.00146 -0.04370 0.00000 -0.04394 0.04755 D26 1.85564 -0.00014 -0.05753 0.00000 -0.05895 1.79669 D27 0.03599 -0.00134 -0.08195 0.00000 -0.08176 -0.04577 D28 3.14139 0.00065 -0.01375 0.00000 -0.01355 3.12784 D29 -3.05764 -0.00259 -0.05093 0.00000 -0.05113 -3.10877 D30 0.04776 -0.00060 0.01727 0.00000 0.01708 0.06484 D31 -0.48094 0.00053 0.01505 0.00000 0.01499 -0.46595 D32 2.84088 -0.00010 0.00392 0.00000 0.00348 2.84435 D33 2.95964 0.00014 0.02434 0.00000 0.02486 2.98450 D34 -0.00172 -0.00049 0.01322 0.00000 0.01334 0.01162 D35 1.17441 0.00184 0.00417 0.00000 0.00557 1.17998 D36 -1.78696 0.00121 -0.00696 0.00000 -0.00594 -1.79290 D37 0.84770 0.00443 0.14334 0.00000 0.14314 0.99084 D38 -1.27037 0.00629 0.13900 0.00000 0.13879 -1.13158 D39 2.88637 0.00394 0.13843 0.00000 0.13840 3.02477 D40 -1.99810 0.00816 0.04002 0.00000 0.04002 -1.95808 Item Value Threshold Converged? Maximum Force 0.033326 0.000450 NO RMS Force 0.004505 0.000300 NO Maximum Displacement 0.197732 0.001800 NO RMS Displacement 0.046164 0.001200 NO Predicted change in Energy=-1.898867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.429517 -0.942721 -0.491619 2 6 0 2.155259 -1.449824 -0.366236 3 6 0 0.997250 -0.733427 -0.951336 4 6 0 1.162279 0.741192 -1.075299 5 6 0 2.493477 1.263924 -0.653443 6 6 0 3.615427 0.457205 -0.652853 7 1 0 -0.236313 -2.450972 -1.189017 8 1 0 4.302543 -1.581743 -0.358375 9 1 0 2.003709 -2.515342 -0.172799 10 6 0 -0.113430 -1.380491 -1.293907 11 6 0 0.181610 1.578473 -1.450144 12 1 0 2.595507 2.353545 -0.626717 13 1 0 4.614062 0.878344 -0.615443 14 1 0 -0.806843 1.254032 -1.735613 15 8 0 0.424377 -0.884111 2.152206 16 8 0 2.050695 0.959056 1.231423 17 16 0 1.669014 -0.376012 1.677520 18 1 0 -0.978853 -0.909174 -1.724421 19 1 0 0.304897 2.651354 -1.526463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377174 0.000000 3 C 2.484163 1.482076 0.000000 4 C 2.883854 2.507854 1.488994 0.000000 5 C 2.402424 2.749783 2.513333 1.491073 0.000000 6 C 1.421391 2.418884 2.891635 2.505404 1.381872 7 H 4.024859 2.720088 2.127941 3.486962 4.641017 8 H 1.090081 2.151347 3.463554 3.971306 3.384908 9 H 2.146557 1.093487 2.189589 3.482460 3.841060 10 C 3.658931 2.452005 1.330284 2.485309 3.768167 11 C 4.221859 3.773689 2.501791 1.342855 2.465441 12 H 3.402821 3.837614 3.491303 2.203417 1.094714 13 H 2.175950 3.395318 3.973910 3.484980 2.155690 14 H 4.931530 4.237933 2.796396 2.139266 3.473226 15 O 4.003012 3.107818 3.159567 3.688211 4.094740 16 O 2.913207 2.892430 2.956126 2.481475 1.960030 17 S 2.850560 2.359332 2.736768 3.013792 2.966904 18 H 4.577624 3.458268 2.129208 2.780200 4.233960 19 H 4.873554 4.646463 3.502408 2.141814 2.734411 6 7 8 9 10 6 C 0.000000 7 H 4.856014 0.000000 8 H 2.171671 4.695395 0.000000 9 H 3.415278 2.460597 2.488108 0.000000 10 C 4.206240 1.082604 4.518466 2.650858 0.000000 11 C 3.699192 4.059468 5.306695 4.659504 2.977739 12 H 2.153375 5.605244 4.297961 4.925680 4.661170 13 H 1.084449 5.910962 2.493021 4.304298 5.283165 14 H 4.622097 3.788315 6.003684 4.954772 2.759825 15 O 4.455366 3.749045 4.672246 3.249746 3.522971 16 O 2.500147 4.766259 3.748858 3.747731 4.066228 17 S 3.148557 4.019051 3.540357 2.848234 3.607696 18 H 4.911482 1.793088 5.496505 3.725987 1.075378 19 H 4.066583 5.142034 5.938410 5.604740 4.060155 11 12 13 14 15 11 C 0.000000 12 H 2.665645 0.000000 13 H 4.564377 2.500182 0.000000 14 H 1.078793 3.743603 5.548165 0.000000 15 O 4.370375 4.787341 5.321615 4.604638 0.000000 16 O 3.326854 2.386232 3.160424 4.129872 2.624884 17 S 3.976766 3.690308 3.937562 4.520663 1.425698 18 H 2.758675 4.962492 5.975429 2.170063 4.122853 19 H 1.082635 2.478936 4.747886 1.797838 5.103566 16 17 18 19 16 O 0.000000 17 S 1.458454 0.000000 18 H 4.626603 4.343808 0.000000 19 H 3.676631 4.614246 3.790061 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 -0.139781 1.405984 1.521886 2 6 0 -0.218521 0.031239 1.499931 3 6 0 0.784234 -0.770106 0.759066 4 6 0 1.415558 -0.079553 -0.399238 5 6 0 0.991114 1.336147 -0.596567 6 6 0 0.494140 2.090222 0.449358 7 1 0 0.580165 -2.532451 1.934068 8 1 0 -0.651757 1.984369 2.291060 9 1 0 -0.763731 -0.501209 2.284124 10 6 0 1.051513 -2.027797 1.100288 11 6 0 2.240315 -0.678785 -1.273284 12 1 0 1.353216 1.824014 -1.507208 13 1 0 0.440944 3.171778 0.390739 14 1 0 2.553797 -1.707870 -1.192620 15 8 0 -2.000960 -1.459087 -0.564135 16 8 0 -0.762933 0.752232 -1.247783 17 16 0 -1.598146 -0.100253 -0.409464 18 1 0 1.770971 -2.650039 0.598657 19 1 0 2.686430 -0.173813 -2.120682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700566 1.1004195 0.9467626 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 349.0707719837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 0.017594 -0.025122 0.030379 Ang= 4.95 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 -0.012301 0.025740 -0.027671 Ang= -4.56 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) = 0.103506386182E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000910001 0.002401804 -0.000180014 2 6 -0.001310064 -0.005127013 -0.006400641 3 6 0.011283121 0.008920159 0.008462294 4 6 -0.000137900 0.001903349 0.004728515 5 6 -0.000536882 0.004164121 -0.012335022 6 6 -0.001288676 -0.002706685 0.000846373 7 1 -0.000196501 0.000465610 0.000559146 8 1 0.000000074 0.000181331 0.000446925 9 1 -0.000028725 0.001219894 0.001204560 10 6 -0.009290783 -0.009414376 -0.005861775 11 6 0.004529785 -0.001301074 -0.002996264 12 1 -0.000596268 -0.001223760 0.002800403 13 1 -0.000019876 0.000036564 -0.000514305 14 1 -0.000891542 -0.000934167 -0.000049188 15 8 0.002233657 -0.000261169 -0.002544070 16 8 -0.000325601 0.000373164 0.005101868 17 16 -0.002455635 0.000789424 0.006134111 18 1 -0.002180185 0.001485078 -0.000748155 19 1 0.000301998 -0.000972254 0.001345236 ------------------------------------------------------------------- Cartesian Forces: Max 0.012335022 RMS 0.003990984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014929988 RMS 0.002114107 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.00813 0.01072 0.01243 0.01558 Eigenvalues --- 0.01708 0.01951 0.02124 0.02129 0.02163 Eigenvalues --- 0.02205 0.02500 0.02953 0.03344 0.04436 Eigenvalues --- 0.11529 0.12347 0.14695 0.15012 0.15720 Eigenvalues --- 0.15909 0.15979 0.15994 0.16049 0.18238 Eigenvalues --- 0.19252 0.21358 0.23120 0.24749 0.24927 Eigenvalues --- 0.25452 0.29844 0.32515 0.32669 0.32971 Eigenvalues --- 0.33120 0.34869 0.34903 0.34989 0.35007 Eigenvalues --- 0.36336 0.39399 0.40457 0.43894 0.44664 Eigenvalues --- 0.45443 0.46582 0.54775 0.891061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10052436D-03 EMin= 7.28207883D-03 Quartic linear search produced a step of -0.00103. Iteration 1 RMS(Cart)= 0.05562985 RMS(Int)= 0.00388456 Iteration 2 RMS(Cart)= 0.00553936 RMS(Int)= 0.00089788 Iteration 3 RMS(Cart)= 0.00004852 RMS(Int)= 0.00089731 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089731 Iteration 1 RMS(Cart)= 0.00013931 RMS(Int)= 0.00003060 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00003196 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00003225 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60248 0.00167 -0.00001 0.00798 0.00786 2.61034 R2 2.68604 -0.00050 0.00000 -0.00640 -0.00689 2.67915 R3 2.05996 -0.00005 0.00000 0.00034 0.00034 2.06029 R4 2.80072 -0.00135 -0.00001 -0.00596 -0.00580 2.79492 R5 2.06639 -0.00097 0.00000 -0.00486 -0.00486 2.06153 R6 4.45849 0.00282 0.00000 0.00000 0.00000 4.45849 R7 2.81379 -0.00076 0.00000 -0.01281 -0.01258 2.80121 R8 2.51387 0.01493 0.00000 0.07696 0.07696 2.59083 R9 2.81772 -0.00300 -0.00001 -0.02495 -0.02492 2.79279 R10 2.53763 -0.00440 0.00005 -0.03235 -0.03230 2.50533 R11 2.61136 0.00011 -0.00001 0.01091 0.01053 2.62189 R12 2.06871 -0.00121 0.00000 -0.00524 -0.00524 2.06347 R13 3.70392 0.00606 0.00000 0.00000 0.00000 3.70392 R14 2.04931 -0.00002 0.00000 0.00163 0.00163 2.05094 R15 2.04583 -0.00038 0.00000 -0.00208 -0.00207 2.04375 R16 2.03217 0.00270 0.00000 0.01914 0.01914 2.05131 R17 2.03862 0.00111 0.00000 0.00894 0.00894 2.04757 R18 2.04588 -0.00102 0.00001 -0.00705 -0.00704 2.03884 R19 2.69418 -0.00270 0.00000 0.00021 0.00021 2.69439 R20 2.75608 0.00095 -0.00001 0.03400 0.03408 2.79016 A1 2.08749 0.00078 0.00000 0.00438 0.00433 2.09182 A2 2.11069 -0.00027 0.00000 0.00175 0.00176 2.11246 A3 2.07885 -0.00049 0.00000 -0.00640 -0.00637 2.07248 A4 2.10485 -0.00167 0.00000 -0.00959 -0.00958 2.09526 A5 2.09803 0.00082 0.00000 0.01306 0.01218 2.11021 A6 2.01813 0.00112 0.00000 0.01671 0.01594 2.03407 A7 2.00973 0.00001 0.00000 0.01107 0.01059 2.02032 A8 2.11636 0.00047 0.00000 0.00221 0.00031 2.11668 A9 2.15653 -0.00045 0.00000 -0.01020 -0.01205 2.14448 A10 2.00709 0.00235 -0.00001 0.01731 0.01722 2.02431 A11 2.16493 -0.00144 0.00000 -0.01210 -0.01345 2.15148 A12 2.10874 -0.00085 0.00000 0.00000 -0.00136 2.10738 A13 2.11801 -0.00179 0.00001 -0.01795 -0.01750 2.10051 A14 2.02535 0.00048 0.00000 0.02099 0.02033 2.04568 A15 1.58666 0.00105 -0.00003 -0.02456 -0.02506 1.56159 A16 2.10063 0.00156 -0.00001 0.00806 0.00764 2.10827 A17 1.66313 -0.00088 0.00003 0.01245 0.01174 1.67486 A18 1.72379 -0.00109 0.00000 -0.02724 -0.02619 1.69760 A19 2.05876 0.00055 0.00000 0.01407 0.01374 2.07250 A20 2.09325 -0.00013 0.00000 -0.01063 -0.01050 2.08275 A21 2.11878 -0.00039 0.00000 -0.00279 -0.00262 2.11616 A22 2.15410 0.00020 -0.00001 0.01032 0.01002 2.16412 A23 2.16738 -0.00037 0.00001 -0.02370 -0.02398 2.14340 A24 1.96147 0.00019 -0.00001 0.01428 0.01398 1.97545 A25 2.15974 -0.00035 0.00001 -0.01606 -0.01998 2.13975 A26 2.15844 -0.00059 0.00000 0.00113 -0.00280 2.15564 A27 1.96462 0.00097 -0.00001 0.01916 0.01519 1.97981 A28 2.08937 -0.00180 -0.00002 -0.00532 -0.00751 2.08186 A29 2.28702 0.00233 -0.00002 0.01646 0.01644 2.30346 D1 0.46143 -0.00077 0.00001 -0.03695 -0.03686 0.42457 D2 -3.06782 0.00027 -0.00001 0.02704 0.02696 -3.04086 D3 -2.80022 -0.00062 0.00000 -0.03999 -0.03995 -2.84017 D4 -0.04628 0.00042 -0.00001 0.02400 0.02387 -0.02241 D5 0.01961 0.00036 -0.00002 0.00773 0.00773 0.02735 D6 2.99505 0.00056 -0.00001 0.01185 0.01168 3.00673 D7 -3.00413 0.00020 -0.00001 0.01017 0.01021 -2.99391 D8 -0.02869 0.00040 0.00000 0.01429 0.01416 -0.01453 D9 -0.47998 0.00066 0.00000 0.04027 0.04016 -0.43982 D10 2.69631 -0.00033 0.00003 -0.05507 -0.05560 2.64071 D11 3.03239 -0.00032 0.00001 -0.02050 -0.02047 3.01191 D12 -0.07451 -0.00131 0.00004 -0.11583 -0.11623 -0.19074 D13 0.04987 0.00010 0.00000 -0.01842 -0.01837 0.03150 D14 -3.01726 -0.00092 0.00002 -0.09853 -0.09813 -3.11539 D15 -3.12732 0.00113 -0.00003 0.07967 0.07936 -3.04796 D16 0.08874 0.00012 -0.00001 -0.00044 -0.00040 0.08833 D17 -0.02119 0.00110 0.00004 0.06594 0.06556 0.04438 D18 -3.13773 0.00025 0.00003 0.01733 0.01695 -3.12078 D19 -3.12509 0.00001 0.00007 -0.03809 -0.03761 3.12049 D20 0.04155 -0.00084 0.00006 -0.08669 -0.08622 -0.04467 D21 0.41565 -0.00038 -0.00001 -0.00921 -0.00941 0.40624 D22 -3.02220 0.00082 -0.00001 0.03340 0.03369 -2.98851 D23 -1.27306 0.00017 -0.00003 -0.00713 -0.00675 -1.27981 D24 -2.79779 0.00056 -0.00003 0.06749 0.06759 -2.73020 D25 0.04755 0.00176 -0.00004 0.11009 0.11069 0.15824 D26 1.79669 0.00112 -0.00005 0.06956 0.07026 1.86694 D27 -0.04577 0.00071 -0.00008 0.09768 0.09687 0.05110 D28 3.12784 -0.00033 -0.00001 -0.07926 -0.07957 3.04827 D29 -3.10877 -0.00048 -0.00005 0.01247 0.01273 -3.09604 D30 0.06484 -0.00153 0.00002 -0.16447 -0.16371 -0.09887 D31 -0.46595 0.00044 0.00001 0.01582 0.01597 -0.44998 D32 2.84435 0.00021 0.00000 0.01239 0.01269 2.85705 D33 2.98450 -0.00060 0.00002 -0.03048 -0.03058 2.95391 D34 0.01162 -0.00083 0.00001 -0.03392 -0.03386 -0.02224 D35 1.17998 0.00087 0.00000 -0.00793 -0.00871 1.17127 D36 -1.79290 0.00064 -0.00001 -0.01137 -0.01199 -1.80489 D37 0.99084 0.00069 0.00014 0.08932 0.08945 1.08029 D38 -1.13158 0.00244 0.00013 0.10936 0.10926 -1.02232 D39 3.02477 0.00126 0.00013 0.10364 0.10406 3.12883 D40 -1.95808 0.00379 0.00004 0.13927 0.13930 -1.81877 Item Value Threshold Converged? Maximum Force 0.014930 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.259050 0.001800 NO RMS Displacement 0.058477 0.001200 NO Predicted change in Energy=-2.460422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.414708 -0.937009 -0.473184 2 6 0 2.139019 -1.449280 -0.338005 3 6 0 0.982753 -0.713735 -0.894320 4 6 0 1.162050 0.750082 -1.044024 5 6 0 2.485364 1.283137 -0.658236 6 6 0 3.599946 0.456887 -0.654153 7 1 0 -0.288640 -2.440252 -1.226136 8 1 0 4.292014 -1.568298 -0.330095 9 1 0 1.980157 -2.503143 -0.105134 10 6 0 -0.146430 -1.371358 -1.309220 11 6 0 0.213175 1.556243 -1.499419 12 1 0 2.594238 2.368944 -0.619368 13 1 0 4.604613 0.866886 -0.633049 14 1 0 -0.780128 1.204545 -1.751774 15 8 0 0.531337 -1.021194 2.042041 16 8 0 2.024440 1.012585 1.227519 17 16 0 1.747855 -0.353560 1.714514 18 1 0 -1.001504 -0.858545 -1.738399 19 1 0 0.309217 2.630372 -1.532093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381331 0.000000 3 C 2.478228 1.479008 0.000000 4 C 2.871690 2.508012 1.482336 0.000000 5 C 2.413913 2.772834 2.510194 1.477883 0.000000 6 C 1.417747 2.422339 2.877105 2.486222 1.387444 7 H 4.067120 2.768453 2.169655 3.509401 4.677738 8 H 1.090260 2.156297 3.464078 3.959957 3.391511 9 H 2.155499 1.090915 2.195362 3.483431 3.859673 10 C 3.683655 2.484473 1.371008 2.506583 3.794267 11 C 4.185604 3.753788 2.472083 1.325762 2.438240 12 H 3.409379 3.855544 3.489325 2.202772 1.091943 13 H 2.166903 3.395707 3.960365 3.468974 2.159888 14 H 4.880338 4.190818 2.742768 2.116484 3.444625 15 O 3.827176 2.903880 2.986725 3.613726 4.052118 16 O 2.937030 2.919721 2.927027 2.443876 1.960030 17 S 2.811554 2.359332 2.742466 3.028320 2.975338 18 H 4.594546 3.488977 2.161184 2.784027 4.232234 19 H 4.846811 4.627914 3.470369 2.121562 2.704493 6 7 8 9 10 6 C 0.000000 7 H 4.882794 0.000000 8 H 2.164566 4.748220 0.000000 9 H 3.418613 2.531411 2.503843 0.000000 10 C 4.219824 1.081508 4.549424 2.693164 0.000000 11 C 3.659682 4.037137 5.269441 4.641646 2.955730 12 H 2.160699 5.639815 4.297441 4.937486 4.687964 13 H 1.085312 5.935726 2.473787 4.303901 5.295219 14 H 4.576987 3.715158 5.952853 4.906889 2.689369 15 O 4.344024 3.656101 4.479849 2.984228 3.436995 16 O 2.516288 4.826266 3.772135 3.760089 4.102548 17 S 3.114105 4.141138 3.482637 2.825915 3.710417 18 H 4.907065 1.808973 5.523442 3.776581 1.085507 19 H 4.040262 5.114907 5.910694 5.584016 4.033749 11 12 13 14 15 11 C 0.000000 12 H 2.665414 0.000000 13 H 4.528856 2.509576 0.000000 14 H 1.083525 3.744932 5.510082 0.000000 15 O 4.391623 4.778252 5.226140 4.589869 0.000000 16 O 3.318499 2.361222 3.184373 4.096174 2.651238 17 S 4.041282 3.684480 3.893791 4.564378 1.425807 18 H 2.713625 4.959664 5.968874 2.074977 4.082620 19 H 1.078909 2.474415 4.729544 1.807738 5.114461 16 17 18 19 16 O 0.000000 17 S 1.476487 0.000000 18 H 4.631861 4.442589 0.000000 19 H 3.629695 4.638318 3.732706 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 -0.364363 1.191860 1.618497 2 6 0 -0.287839 -0.177962 1.457848 3 6 0 0.809627 -0.770240 0.662713 4 6 0 1.409309 0.113036 -0.365647 5 6 0 0.864246 1.484795 -0.438608 6 6 0 0.236425 2.049188 0.662437 7 1 0 0.867357 -2.683713 1.683837 8 1 0 -0.975746 1.632097 2.406577 9 1 0 -0.821628 -0.851611 2.129682 10 6 0 1.278649 -2.031433 0.925529 11 6 0 2.380896 -0.274404 -1.180234 12 1 0 1.183336 2.104785 -1.278925 13 1 0 0.065414 3.119059 0.725937 14 1 0 2.774241 -1.284010 -1.180954 15 8 0 -1.768599 -1.591095 -0.601989 16 8 0 -0.766761 0.773562 -1.260609 17 16 0 -1.601862 -0.178627 -0.501690 18 1 0 2.094936 -2.482913 0.370402 19 1 0 2.763060 0.335559 -1.983939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2880060 1.1082683 0.9474445 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 349.7897376568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997206 -0.047512 0.017483 -0.054926 Ang= -8.57 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) = 0.123130390504E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0004 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 -0.002320126 -0.000353767 -0.000502487 2 6 0.001144786 0.001102952 -0.002438624 3 6 -0.024500557 -0.022324265 -0.013569858 4 6 0.009078731 -0.012783348 0.001952053 5 6 0.009383497 -0.001947794 -0.003189074 6 6 -0.001162627 0.002760609 0.000391503 7 1 0.002070428 0.002788299 0.000702270 8 1 -0.000288230 -0.000535940 -0.000068108 9 1 -0.000276503 0.000276612 -0.000425985 10 6 0.024659135 0.016449947 0.010721667 11 6 -0.019070075 0.012728915 0.001745906 12 1 -0.000133355 -0.000242250 0.001284814 13 1 -0.000391415 0.000631257 -0.000641303 14 1 0.000141109 0.001273149 -0.003507446 15 8 -0.000100139 0.002141528 0.002682723 16 8 -0.001588790 -0.011235440 0.010615705 17 16 -0.000636742 0.009537280 -0.002767552 18 1 0.003488577 -0.001534897 0.001215915 19 1 0.000502298 0.001267152 -0.004202121 ------------------------------------------------------------------- Cartesian Forces: Max 0.024659135 RMS 0.007944843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037204886 RMS 0.005302109 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 DE= 1.96D-03 DEPred=-2.46D-03 R=-7.98D-01 Trust test=-7.98D-01 RLast= 4.33D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65973. Iteration 1 RMS(Cart)= 0.04025387 RMS(Int)= 0.00181807 Iteration 2 RMS(Cart)= 0.00234132 RMS(Int)= 0.00020226 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00020218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020218 Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00324 -0.00518 0.00000 -0.00516 2.60518 R2 2.67915 -0.00129 0.00454 0.00000 0.00465 2.68380 R3 2.06029 0.00007 -0.00022 0.00000 -0.00022 2.06007 R4 2.79492 -0.00266 0.00383 0.00000 0.00379 2.79871 R5 2.06153 -0.00032 0.00321 0.00000 0.00321 2.06474 R6 4.45849 0.00569 0.00000 0.00000 0.00000 4.45849 R7 2.80121 0.00247 0.00830 0.00000 0.00825 2.80946 R8 2.59083 -0.03720 -0.05077 0.00000 -0.05077 2.54006 R9 2.79279 0.00688 0.01644 0.00000 0.01644 2.80923 R10 2.50533 0.02452 0.02131 0.00000 0.02131 2.52664 R11 2.62189 -0.00399 -0.00695 0.00000 -0.00686 2.61503 R12 2.06347 -0.00021 0.00345 0.00000 0.00345 2.06693 R13 3.70392 0.00600 0.00000 0.00000 0.00000 3.70392 R14 2.05094 -0.00014 -0.00108 0.00000 -0.00108 2.04987 R15 2.04375 -0.00297 0.00137 0.00000 0.00137 2.04512 R16 2.05131 -0.00395 -0.01263 0.00000 -0.01263 2.03868 R17 2.04757 0.00027 -0.00590 0.00000 -0.00590 2.04167 R18 2.03884 0.00143 0.00464 0.00000 0.00464 2.04349 R19 2.69439 -0.00030 -0.00014 0.00000 -0.00014 2.69425 R20 2.79016 -0.01006 -0.02248 0.00000 -0.02250 2.76766 A1 2.09182 -0.00002 -0.00286 0.00000 -0.00285 2.08897 A2 2.11246 -0.00058 -0.00116 0.00000 -0.00116 2.11129 A3 2.07248 0.00054 0.00420 0.00000 0.00420 2.07668 A4 2.09526 0.00144 0.00632 0.00000 0.00632 2.10159 A5 2.11021 -0.00042 -0.00804 0.00000 -0.00784 2.10237 A6 2.03407 -0.00129 -0.01052 0.00000 -0.01035 2.02372 A7 2.02032 0.00116 -0.00698 0.00000 -0.00688 2.01344 A8 2.11668 -0.00253 -0.00021 0.00000 0.00021 2.11689 A9 2.14448 0.00144 0.00795 0.00000 0.00837 2.15285 A10 2.02431 -0.00499 -0.01136 0.00000 -0.01134 2.01296 A11 2.15148 0.00343 0.00887 0.00000 0.00918 2.16066 A12 2.10738 0.00157 0.00090 0.00000 0.00120 2.10858 A13 2.10051 0.00187 0.01155 0.00000 0.01145 2.11196 A14 2.04568 0.00018 -0.01341 0.00000 -0.01326 2.03241 A15 1.56159 0.00101 0.01654 0.00000 0.01665 1.57824 A16 2.10827 -0.00203 -0.00504 0.00000 -0.00495 2.10332 A17 1.67486 -0.00116 -0.00774 0.00000 -0.00757 1.66729 A18 1.69760 0.00029 0.01728 0.00000 0.01704 1.71464 A19 2.07250 -0.00018 -0.00906 0.00000 -0.00899 2.06351 A20 2.08275 0.00073 0.00693 0.00000 0.00690 2.08965 A21 2.11616 -0.00064 0.00173 0.00000 0.00168 2.11785 A22 2.16412 -0.00232 -0.00661 0.00000 -0.00655 2.15757 A23 2.14340 0.00072 0.01582 0.00000 0.01589 2.15929 A24 1.97545 0.00160 -0.00922 0.00000 -0.00916 1.96630 A25 2.13975 0.00218 0.01318 0.00000 0.01407 2.15383 A26 2.15564 0.00058 0.00185 0.00000 0.00274 2.15838 A27 1.97981 -0.00204 -0.01002 0.00000 -0.00913 1.97068 A28 2.08186 0.00250 0.00496 0.00000 0.00545 2.08731 A29 2.30346 -0.00318 -0.01085 0.00000 -0.01085 2.29262 D1 0.42457 0.00151 0.02432 0.00000 0.02430 0.44887 D2 -3.04086 0.00031 -0.01779 0.00000 -0.01777 -3.05863 D3 -2.84017 0.00100 0.02635 0.00000 0.02635 -2.81382 D4 -0.02241 -0.00020 -0.01575 0.00000 -0.01572 -0.03813 D5 0.02735 0.00000 -0.00510 0.00000 -0.00511 0.02224 D6 3.00673 -0.00063 -0.00771 0.00000 -0.00767 2.99906 D7 -2.99391 0.00058 -0.00674 0.00000 -0.00675 -3.00066 D8 -0.01453 -0.00005 -0.00934 0.00000 -0.00931 -0.02384 D9 -0.43982 -0.00140 -0.02649 0.00000 -0.02647 -0.46629 D10 2.64071 -0.00019 0.03668 0.00000 0.03681 2.67753 D11 3.01191 -0.00038 0.01351 0.00000 0.01350 3.02542 D12 -0.19074 0.00083 0.07668 0.00000 0.07679 -0.11395 D13 0.03150 0.00056 0.01212 0.00000 0.01211 0.04361 D14 -3.11539 0.00068 0.06474 0.00000 0.06467 -3.05073 D15 -3.04796 -0.00051 -0.05236 0.00000 -0.05230 -3.10026 D16 0.08833 -0.00039 0.00027 0.00000 0.00025 0.08859 D17 0.04438 -0.00050 -0.04325 0.00000 -0.04317 0.00121 D18 -3.12078 -0.00028 -0.01118 0.00000 -0.01109 -3.13188 D19 3.12049 0.00077 0.02481 0.00000 0.02472 -3.13797 D20 -0.04467 0.00099 0.05688 0.00000 0.05680 0.01213 D21 0.40624 0.00062 0.00621 0.00000 0.00626 0.41249 D22 -2.98851 0.00039 -0.02222 0.00000 -0.02229 -3.01080 D23 -1.27981 0.00125 0.00445 0.00000 0.00436 -1.27545 D24 -2.73020 0.00049 -0.04459 0.00000 -0.04462 -2.77482 D25 0.15824 0.00026 -0.07303 0.00000 -0.07317 0.08507 D26 1.86694 0.00113 -0.04635 0.00000 -0.04653 1.82042 D27 0.05110 -0.00285 -0.06391 0.00000 -0.06378 -0.01268 D28 3.04827 0.00344 0.05250 0.00000 0.05260 3.10087 D29 -3.09604 -0.00274 -0.00840 0.00000 -0.00850 -3.10454 D30 -0.09887 0.00355 0.10801 0.00000 0.10788 0.00901 D31 -0.44998 -0.00128 -0.01054 0.00000 -0.01057 -0.46055 D32 2.85705 -0.00077 -0.00837 0.00000 -0.00844 2.84860 D33 2.95391 -0.00140 0.02018 0.00000 0.02021 2.97412 D34 -0.02224 -0.00089 0.02234 0.00000 0.02233 0.00009 D35 1.17127 -0.00054 0.00575 0.00000 0.00592 1.17719 D36 -1.80489 -0.00003 0.00791 0.00000 0.00805 -1.79684 D37 1.08029 -0.00260 -0.05901 0.00000 -0.05902 1.02127 D38 -1.02232 -0.00453 -0.07208 0.00000 -0.07204 -1.09436 D39 3.12883 -0.00226 -0.06865 0.00000 -0.06873 3.06010 D40 -1.81877 -0.00643 -0.09190 0.00000 -0.09190 -1.91067 Item Value Threshold Converged? Maximum Force 0.037205 0.000450 NO RMS Force 0.005289 0.000300 NO Maximum Displacement 0.172630 0.001800 NO RMS Displacement 0.039198 0.001200 NO Predicted change in Energy=-7.271111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.425089 -0.940757 -0.485957 2 6 0 2.150446 -1.449850 -0.356935 3 6 0 0.992691 -0.726994 -0.931811 4 6 0 1.162377 0.744030 -1.064418 5 6 0 2.490945 1.270569 -0.655043 6 6 0 3.610524 0.457256 -0.653784 7 1 0 -0.254157 -2.447976 -1.200850 8 1 0 4.299713 -1.577058 -0.349712 9 1 0 1.996441 -2.511589 -0.150073 10 6 0 -0.124708 -1.377952 -1.298402 11 6 0 0.192146 1.571335 -1.466774 12 1 0 2.595160 2.358923 -0.624046 13 1 0 4.611203 0.874762 -0.622219 14 1 0 -0.798069 1.237757 -1.741493 15 8 0 0.455755 -0.929842 2.114470 16 8 0 2.042484 0.977449 1.230343 17 16 0 1.696158 -0.369133 1.690531 18 1 0 -0.986766 -0.892502 -1.728584 19 1 0 0.306752 2.644880 -1.527778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378600 0.000000 3 C 2.482144 1.481013 0.000000 4 C 2.879755 2.507971 1.486704 0.000000 5 C 2.406487 2.757805 2.512294 1.486581 0.000000 6 C 1.420208 2.420124 2.886658 2.498856 1.383812 7 H 4.039756 2.736889 2.142146 3.494865 4.654145 8 H 1.090142 2.153040 3.463790 3.967510 3.387307 9 H 2.149737 1.092612 2.191668 3.482922 3.847630 10 C 3.667733 2.463302 1.344141 2.492818 3.777594 11 C 4.210050 3.767524 2.491861 1.337038 2.456388 12 H 3.405251 3.843939 3.490774 2.203332 1.093771 13 H 2.172910 3.395514 3.969268 3.479516 2.157136 14 H 4.915014 4.223029 2.778966 2.132029 3.463966 15 O 3.947061 3.041420 3.099884 3.661488 4.080933 16 O 2.921779 2.902222 2.946541 2.468806 1.960030 17 S 2.837791 2.359332 2.738541 3.018906 2.970190 18 H 4.583767 3.469029 2.140208 2.781756 4.233892 19 H 4.864792 4.640786 3.492165 2.135422 2.724168 6 7 8 9 10 6 C 0.000000 7 H 4.865738 0.000000 8 H 2.169303 4.713880 0.000000 9 H 3.416582 2.484626 2.493646 0.000000 10 C 4.211351 1.082231 4.529366 2.665158 0.000000 11 C 3.686113 4.052747 5.294555 4.653972 2.971033 12 H 2.155965 5.617613 4.297989 4.930011 4.670831 13 H 1.084742 5.920061 2.486505 4.304332 5.287796 14 H 4.607383 3.764673 5.987289 4.939586 2.737093 15 O 4.420390 3.714842 4.611627 3.162878 3.490765 16 O 2.505851 4.787357 3.757282 3.752474 4.079116 17 S 3.137440 4.060221 3.521389 2.840442 3.642388 18 H 4.910409 1.798533 5.506067 3.743350 1.078825 19 H 4.057643 5.134070 5.929278 5.598419 4.052400 11 12 13 14 15 11 C 0.000000 12 H 2.665513 0.000000 13 H 4.552642 2.503431 0.000000 14 H 1.080403 3.744289 5.535771 0.000000 15 O 4.376150 4.784611 5.292808 4.597718 0.000000 16 O 3.324288 2.377537 3.168730 4.119261 2.633847 17 S 3.999505 3.688869 3.923465 4.536744 1.425735 18 H 2.743878 4.962052 5.973652 2.138639 4.105037 19 H 1.081367 2.476956 4.741482 1.801748 5.105566 16 17 18 19 16 O 0.000000 17 S 1.464581 0.000000 18 H 4.629074 4.377481 0.000000 19 H 3.660645 4.623011 3.771814 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 -0.223844 1.339040 1.557205 2 6 0 -0.246935 -0.037682 1.489083 3 6 0 0.792991 -0.768230 0.728653 4 6 0 1.416008 -0.009925 -0.388089 5 6 0 0.947136 1.392081 -0.544502 6 6 0 0.400704 2.084170 0.521970 7 1 0 0.678156 -2.587553 1.853671 8 1 0 -0.773289 1.871542 2.333711 9 1 0 -0.790107 -0.620173 2.237059 10 6 0 1.131003 -2.030406 1.043892 11 6 0 2.297146 -0.536983 -1.244521 12 1 0 1.296113 1.926228 -1.432891 13 1 0 0.305334 3.164565 0.504129 14 1 0 2.640770 -1.559839 -1.190128 15 8 0 -1.916032 -1.515676 -0.579705 16 8 0 -0.765529 0.755621 -1.254022 17 16 0 -1.599945 -0.132315 -0.441424 18 1 0 1.887857 -2.595626 0.522777 19 1 0 2.721528 0.005943 -2.077879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2748704 1.1033895 0.9471487 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 349.2872946732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.015635 0.006497 -0.020165 Ang= -3.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998825 0.031888 -0.010909 0.034836 Ang= 5.56 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) = 0.965232729521E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094202 0.001700728 -0.000346205 2 6 -0.000817996 -0.002942331 -0.004606889 3 6 -0.002070172 -0.002394170 0.000987179 4 6 0.002822815 -0.002908900 0.003389587 5 6 0.002623205 0.001988136 -0.009081089 6 6 -0.001252342 -0.001073411 0.000755410 7 1 0.000591931 0.001304892 0.000585496 8 1 -0.000097467 -0.000061545 0.000258439 9 1 -0.000088898 0.000925383 0.000600400 10 6 0.003452086 0.000094143 -0.000316383 11 6 -0.003268314 0.003305780 -0.000973290 12 1 -0.000437543 -0.000900541 0.002284320 13 1 -0.000147238 0.000235824 -0.000558498 14 1 -0.000462385 -0.000166894 -0.001152629 15 8 0.001608046 0.000572785 -0.000968998 16 8 -0.000881488 -0.003530435 0.006751480 17 16 -0.001646856 0.003661806 0.002973727 18 1 -0.000179724 0.000482021 -0.000046056 19 1 0.000346543 -0.000293270 -0.000536002 ------------------------------------------------------------------- Cartesian Forces: Max 0.009081089 RMS 0.002309166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005826508 RMS 0.001198448 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 10 ITU= 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00793 0.00896 0.01088 0.01418 0.01560 Eigenvalues --- 0.01750 0.01905 0.02120 0.02131 0.02162 Eigenvalues --- 0.02219 0.02501 0.03262 0.03647 0.04392 Eigenvalues --- 0.11590 0.12401 0.15098 0.15206 0.15725 Eigenvalues --- 0.15910 0.15966 0.16023 0.16060 0.18574 Eigenvalues --- 0.19240 0.21387 0.23137 0.24893 0.24995 Eigenvalues --- 0.26299 0.31992 0.32637 0.32775 0.32965 Eigenvalues --- 0.34671 0.34851 0.34961 0.34984 0.35356 Eigenvalues --- 0.39340 0.40325 0.43612 0.44319 0.45277 Eigenvalues --- 0.46672 0.52149 0.63761 0.888991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.58238466D-04 EMin= 7.93484051D-03 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.02607321 RMS(Int)= 0.00066966 Iteration 2 RMS(Cart)= 0.00076667 RMS(Int)= 0.00027294 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00027294 Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60518 0.00017 0.00000 0.00199 0.00194 2.60711 R2 2.68380 -0.00088 0.00000 -0.00156 -0.00165 2.68215 R3 2.06007 -0.00001 0.00000 -0.00014 -0.00014 2.05993 R4 2.79871 -0.00189 0.00000 -0.00283 -0.00282 2.79589 R5 2.06474 -0.00077 0.00000 -0.00277 -0.00277 2.06196 R6 4.45849 0.00333 0.00000 0.00000 0.00000 4.45849 R7 2.80946 0.00025 0.00000 0.00102 0.00106 2.81052 R8 2.54006 -0.00418 -0.00001 -0.00565 -0.00567 2.53439 R9 2.80923 0.00030 0.00000 0.00109 0.00112 2.81035 R10 2.52664 0.00502 0.00000 0.00057 0.00057 2.52721 R11 2.61503 -0.00122 0.00000 -0.00219 -0.00223 2.61280 R12 2.06693 -0.00087 0.00000 -0.00305 -0.00305 2.06388 R13 3.70392 0.00583 0.00000 0.00000 0.00000 3.70392 R14 2.04987 -0.00006 0.00000 0.00003 0.00003 2.04990 R15 2.04512 -0.00131 0.00000 -0.00518 -0.00517 2.03995 R16 2.03868 0.00038 0.00000 0.00277 0.00277 2.04145 R17 2.04167 0.00077 0.00000 0.00236 0.00235 2.04402 R18 2.04349 -0.00022 0.00000 -0.00312 -0.00312 2.04037 R19 2.69425 -0.00191 0.00000 -0.00352 -0.00352 2.69073 R20 2.76766 -0.00291 0.00000 -0.00967 -0.00966 2.75799 A1 2.08897 0.00056 0.00000 0.00337 0.00333 2.09230 A2 2.11129 -0.00040 0.00000 -0.00174 -0.00172 2.10957 A3 2.07668 -0.00016 0.00000 -0.00200 -0.00198 2.07470 A4 2.10159 -0.00072 0.00000 -0.00517 -0.00513 2.09645 A5 2.10237 0.00043 0.00000 0.00547 0.00540 2.10777 A6 2.02372 0.00034 0.00000 0.00437 0.00430 2.02802 A7 2.01344 0.00043 0.00000 0.00074 0.00075 2.01420 A8 2.11689 -0.00058 0.00000 -0.00104 -0.00128 2.11561 A9 2.15285 0.00015 0.00000 0.00037 0.00014 2.15299 A10 2.01296 -0.00004 0.00000 0.00280 0.00264 2.01561 A11 2.16066 0.00014 0.00000 -0.00025 -0.00070 2.15996 A12 2.10858 -0.00007 0.00000 -0.00051 -0.00097 2.10761 A13 2.11196 -0.00062 0.00000 -0.00626 -0.00614 2.10582 A14 2.03241 0.00035 0.00000 0.00495 0.00487 2.03728 A15 1.57824 0.00108 0.00000 0.01101 0.01090 1.58913 A16 2.10332 0.00044 0.00000 0.00586 0.00570 2.10902 A17 1.66729 -0.00098 0.00000 -0.01244 -0.01252 1.65477 A18 1.71464 -0.00067 0.00000 -0.01457 -0.01441 1.70023 A19 2.06351 0.00029 0.00000 0.00142 0.00137 2.06488 A20 2.08965 0.00017 0.00000 0.00045 0.00046 2.09011 A21 2.11785 -0.00046 0.00000 -0.00212 -0.00209 2.11575 A22 2.15757 -0.00068 0.00000 -0.00250 -0.00370 2.15387 A23 2.15929 0.00000 0.00000 -0.00291 -0.00411 2.15518 A24 1.96630 0.00069 0.00000 0.00603 0.00483 1.97112 A25 2.15383 0.00038 0.00000 0.00044 -0.00023 2.15360 A26 2.15838 -0.00036 0.00000 -0.00163 -0.00230 2.15609 A27 1.97068 0.00000 0.00000 0.00273 0.00205 1.97273 A28 2.08731 -0.00067 0.00000 0.00567 0.00527 2.09258 A29 2.29262 0.00019 0.00000 0.01039 0.01039 2.30300 D1 0.44887 -0.00002 0.00001 -0.00301 -0.00296 0.44591 D2 -3.05863 0.00024 0.00000 0.01270 0.01272 -3.04591 D3 -2.81382 -0.00006 0.00001 -0.00664 -0.00663 -2.82045 D4 -0.03813 0.00020 0.00000 0.00906 0.00905 -0.02908 D5 0.02224 0.00025 0.00000 0.00994 0.00994 0.03218 D6 2.99906 0.00020 0.00000 0.00807 0.00802 3.00708 D7 -3.00066 0.00030 0.00000 0.01350 0.01352 -2.98714 D8 -0.02384 0.00026 0.00000 0.01162 0.01160 -0.01224 D9 -0.46629 -0.00004 -0.00001 -0.00351 -0.00356 -0.46985 D10 2.67753 -0.00030 0.00001 -0.03454 -0.03454 2.64299 D11 3.02542 -0.00032 0.00000 -0.01887 -0.01889 3.00653 D12 -0.11395 -0.00058 0.00002 -0.04990 -0.04987 -0.16381 D13 0.04361 0.00027 0.00000 0.00460 0.00464 0.04825 D14 -3.05073 -0.00037 0.00001 -0.04486 -0.04481 -3.09553 D15 -3.10026 0.00054 -0.00001 0.03634 0.03636 -3.06390 D16 0.08859 -0.00010 0.00000 -0.01312 -0.01309 0.07550 D17 0.00121 0.00055 -0.00001 0.07015 0.07008 0.07129 D18 -3.13188 0.00007 0.00000 -0.02769 -0.02768 3.12363 D19 -3.13797 0.00027 0.00001 0.03659 0.03658 -3.10140 D20 0.01213 -0.00022 0.00001 -0.06126 -0.06118 -0.04905 D21 0.41249 -0.00007 0.00000 0.00177 0.00176 0.41425 D22 -3.01080 0.00064 0.00000 0.02045 0.02047 -2.99033 D23 -1.27545 0.00047 0.00000 0.01013 0.01031 -1.26514 D24 -2.77482 0.00056 -0.00001 0.04963 0.04960 -2.72522 D25 0.08507 0.00127 -0.00002 0.06831 0.06832 0.15338 D26 1.82042 0.00110 -0.00001 0.05799 0.05815 1.87857 D27 -0.01268 -0.00049 -0.00001 -0.02562 -0.02567 -0.03836 D28 3.10087 0.00089 0.00001 0.04734 0.04729 -3.13502 D29 -3.10454 -0.00117 0.00000 -0.07776 -0.07771 3.10093 D30 0.00901 0.00021 0.00002 -0.00480 -0.00474 0.00427 D31 -0.46055 -0.00011 0.00000 -0.00887 -0.00888 -0.46943 D32 2.84860 -0.00013 0.00000 -0.00723 -0.00719 2.84141 D33 2.97412 -0.00083 0.00000 -0.02805 -0.02813 2.94599 D34 0.00009 -0.00084 0.00000 -0.02641 -0.02644 -0.02635 D35 1.17719 0.00047 0.00000 -0.00438 -0.00449 1.17270 D36 -1.79684 0.00046 0.00000 -0.00273 -0.00280 -1.79964 D37 1.02127 -0.00029 -0.00001 -0.04719 -0.04711 0.97416 D38 -1.09436 0.00027 -0.00002 -0.04134 -0.04130 -1.13566 D39 3.06010 0.00019 -0.00002 -0.04153 -0.04165 3.01846 D40 -1.91067 0.00088 -0.00002 0.07999 0.07997 -1.83070 Item Value Threshold Converged? Maximum Force 0.005018 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.117307 0.001800 NO RMS Displacement 0.026046 0.001200 NO Predicted change in Energy=-3.956157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.418413 -0.935572 -0.495140 2 6 0 2.146551 -1.450920 -0.353193 3 6 0 0.984820 -0.725310 -0.912519 4 6 0 1.151018 0.747578 -1.034729 5 6 0 2.483243 1.276319 -0.638125 6 6 0 3.600456 0.462111 -0.662034 7 1 0 -0.254320 -2.442246 -1.186169 8 1 0 4.296144 -1.568984 -0.366197 9 1 0 1.994205 -2.509226 -0.135537 10 6 0 -0.118156 -1.378239 -1.307227 11 6 0 0.190684 1.570185 -1.470112 12 1 0 2.583103 2.362321 -0.579509 13 1 0 4.601330 0.880147 -0.647771 14 1 0 -0.779876 1.228447 -1.803569 15 8 0 0.449742 -0.933886 2.081021 16 8 0 2.086976 0.956174 1.254545 17 16 0 1.705322 -0.379544 1.702024 18 1 0 -0.992658 -0.884483 -1.705317 19 1 0 0.317186 2.638436 -1.562975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379625 0.000000 3 C 2.478062 1.479519 0.000000 4 C 2.874932 2.507782 1.487264 0.000000 5 C 2.405711 2.762676 2.515369 1.487174 0.000000 6 C 1.419335 2.422584 2.883447 2.494021 1.382632 7 H 4.029461 2.727775 2.134999 3.488966 4.649981 8 H 1.090068 2.152872 3.460509 3.962981 3.384716 9 H 2.152690 1.091145 2.192012 3.482282 3.849949 10 C 3.655511 2.458528 1.341144 2.490814 3.776460 11 C 4.200908 3.768289 2.492159 1.337341 2.456499 12 H 3.403081 3.844815 3.492688 2.205785 1.092158 13 H 2.172424 3.398027 3.965694 3.474473 2.154840 14 H 4.901081 4.224520 2.779440 2.133237 3.465328 15 O 3.930600 3.011957 3.048129 3.609295 4.051406 16 O 2.900487 2.895250 2.956062 2.481996 1.960030 17 S 2.841017 2.359332 2.733955 3.011225 2.970411 18 H 4.574351 3.464639 2.136418 2.776447 4.229640 19 H 4.850919 4.640364 3.490503 2.132994 2.720756 6 7 8 9 10 6 C 0.000000 7 H 4.854823 0.000000 8 H 2.167221 4.705493 0.000000 9 H 3.418493 2.482776 2.497236 0.000000 10 C 4.198957 1.079493 4.517518 2.667219 0.000000 11 C 3.675237 4.047005 5.284677 4.655682 2.969027 12 H 2.156992 5.612741 4.293620 4.927056 4.670991 13 H 1.084760 5.908088 2.484082 4.306662 5.273399 14 H 4.591043 3.759172 5.971402 4.944498 2.734784 15 O 4.404562 3.666794 4.602938 3.127329 3.464128 16 O 2.491585 4.794581 3.726078 3.734961 4.107891 17 S 3.144629 4.054207 3.522026 2.827654 3.657603 18 H 4.898822 1.800356 5.498474 3.745043 1.080289 19 H 4.040785 5.126590 5.913270 5.598964 4.048285 11 12 13 14 15 11 C 0.000000 12 H 2.672886 0.000000 13 H 4.539405 2.504943 0.000000 14 H 1.081649 3.754146 5.514939 0.000000 15 O 4.352933 4.742850 5.288923 4.612773 0.000000 16 O 3.375898 2.363713 3.153817 4.200598 2.633615 17 S 4.019705 3.673379 3.936397 4.588140 1.423874 18 H 2.735145 4.959359 5.960287 2.125889 4.052075 19 H 1.079716 2.485523 4.720494 1.802637 5.104680 16 17 18 19 16 O 0.000000 17 S 1.459466 0.000000 18 H 4.651123 4.375390 0.000000 19 H 3.728348 4.657827 3.761238 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 -0.250888 1.304821 1.571914 2 6 0 -0.248192 -0.071987 1.483847 3 6 0 0.802780 -0.764071 0.705738 4 6 0 1.398853 0.025567 -0.404723 5 6 0 0.901141 1.420742 -0.536839 6 6 0 0.354573 2.079994 0.548666 7 1 0 0.741446 -2.593606 1.804492 8 1 0 -0.811053 1.813997 2.356264 9 1 0 -0.785232 -0.679070 2.214350 10 6 0 1.197565 -2.006137 1.022097 11 6 0 2.323085 -0.453254 -1.244370 12 1 0 1.212360 1.971020 -1.427426 13 1 0 0.243513 3.159043 0.553653 14 1 0 2.741321 -1.447619 -1.165119 15 8 0 -1.834489 -1.567045 -0.594698 16 8 0 -0.819313 0.780273 -1.223541 17 16 0 -1.605777 -0.169840 -0.443284 18 1 0 1.949258 -2.551340 0.470069 19 1 0 2.757732 0.125148 -2.045819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2780753 1.1078351 0.9470861 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 349.5654552626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.007562 -0.000766 -0.014744 Ang= -1.90 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) = 0.952789579929E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000731496 -0.000276464 -0.000244377 2 6 0.001259696 -0.001319676 -0.003180297 3 6 0.001411488 -0.000285569 -0.000936409 4 6 0.003251764 -0.002431089 0.000926228 5 6 0.000476312 0.001278049 -0.006355973 6 6 0.000084689 -0.000614922 0.000244679 7 1 0.000833330 -0.000558317 -0.001778524 8 1 -0.000001442 -0.000213711 0.000109041 9 1 0.000094998 0.000300111 0.000075228 10 6 -0.002658896 0.001011007 0.005050397 11 6 -0.001693401 0.001780158 -0.004815800 12 1 -0.000261177 -0.000313209 0.001256355 13 1 0.000071241 0.000140076 -0.000398165 14 1 -0.000669656 0.000273290 0.001253790 15 8 -0.000127737 0.000253409 0.000483061 16 8 -0.001368365 0.000003356 0.006313316 17 16 -0.000319903 0.000630303 0.002885112 18 1 0.000722080 -0.000385249 -0.001836411 19 1 -0.000373524 0.000728444 0.000948750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355973 RMS 0.001895389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006362375 RMS 0.001073669 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 DE= -1.24D-04 DEPred=-3.96D-04 R= 3.15D-01 Trust test= 3.15D-01 RLast= 2.32D-01 DXMaxT set to 6.00D-01 ITU= 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00712 0.00838 0.01247 0.01563 0.01729 Eigenvalues --- 0.01825 0.02105 0.02124 0.02161 0.02198 Eigenvalues --- 0.02473 0.02667 0.03306 0.04017 0.04480 Eigenvalues --- 0.11661 0.12494 0.15155 0.15290 0.15704 Eigenvalues --- 0.15868 0.15929 0.16006 0.16069 0.18542 Eigenvalues --- 0.19385 0.21328 0.23024 0.24874 0.24999 Eigenvalues --- 0.25988 0.31960 0.32666 0.32768 0.32963 Eigenvalues --- 0.34698 0.34788 0.34957 0.34986 0.35351 Eigenvalues --- 0.39081 0.40292 0.43396 0.44190 0.45280 Eigenvalues --- 0.46691 0.50405 0.62108 0.886731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.56290912D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59795 0.40205 Iteration 1 RMS(Cart)= 0.02521447 RMS(Int)= 0.00077351 Iteration 2 RMS(Cart)= 0.00072546 RMS(Int)= 0.00035629 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00035629 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60711 -0.00097 -0.00078 0.00048 -0.00029 2.60682 R2 2.68215 -0.00012 0.00066 -0.00160 -0.00092 2.68123 R3 2.05993 0.00014 0.00006 -0.00003 0.00002 2.05995 R4 2.79589 -0.00021 0.00114 -0.00415 -0.00301 2.79288 R5 2.06196 -0.00029 0.00111 -0.00351 -0.00240 2.05957 R6 4.45849 0.00399 0.00000 0.00000 0.00000 4.45849 R7 2.81052 0.00008 -0.00043 0.00146 0.00104 2.81157 R8 2.53439 0.00045 0.00228 -0.00871 -0.00644 2.52796 R9 2.81035 -0.00038 -0.00045 0.00041 -0.00005 2.81030 R10 2.52721 0.00453 -0.00023 0.01366 0.01343 2.54064 R11 2.61280 0.00042 0.00090 -0.00283 -0.00193 2.61086 R12 2.06388 -0.00027 0.00123 -0.00398 -0.00276 2.06112 R13 3.70392 0.00636 0.00000 0.00000 0.00000 3.70392 R14 2.04990 0.00011 -0.00001 0.00017 0.00016 2.05006 R15 2.03995 0.00025 0.00208 -0.00527 -0.00319 2.03676 R16 2.04145 -0.00008 -0.00111 0.00264 0.00153 2.04298 R17 2.04402 0.00013 -0.00095 0.00313 0.00218 2.04620 R18 2.04037 0.00060 0.00125 -0.00182 -0.00057 2.03980 R19 2.69073 0.00014 0.00141 -0.00378 -0.00236 2.68837 R20 2.75799 0.00074 0.00389 -0.01173 -0.00785 2.75015 A1 2.09230 -0.00008 -0.00134 0.00265 0.00130 2.09359 A2 2.10957 -0.00014 0.00069 -0.00243 -0.00174 2.10783 A3 2.07470 0.00021 0.00080 -0.00114 -0.00034 2.07435 A4 2.09645 0.00011 0.00206 -0.00714 -0.00508 2.09137 A5 2.10777 -0.00016 -0.00217 0.00634 0.00418 2.11195 A6 2.02802 -0.00001 -0.00173 0.00478 0.00306 2.03108 A7 2.01420 0.00012 -0.00030 0.00115 0.00083 2.01503 A8 2.11561 -0.00020 0.00051 -0.00230 -0.00179 2.11382 A9 2.15299 0.00007 -0.00006 0.00026 0.00019 2.15319 A10 2.01561 -0.00031 -0.00106 0.00128 0.00020 2.01581 A11 2.15996 0.00046 0.00028 0.00039 0.00070 2.16066 A12 2.10761 -0.00016 0.00039 -0.00176 -0.00134 2.10627 A13 2.10582 -0.00010 0.00247 -0.00862 -0.00618 2.09964 A14 2.03728 -0.00007 -0.00196 0.00587 0.00395 2.04123 A15 1.58913 0.00096 -0.00438 0.01770 0.01335 1.60249 A16 2.10902 0.00020 -0.00229 0.00747 0.00516 2.11418 A17 1.65477 -0.00064 0.00503 -0.01330 -0.00822 1.64655 A18 1.70023 -0.00041 0.00579 -0.02207 -0.01632 1.68391 A19 2.06488 -0.00003 -0.00055 0.00107 0.00050 2.06538 A20 2.09011 0.00011 -0.00019 0.00147 0.00130 2.09141 A21 2.11575 -0.00009 0.00084 -0.00268 -0.00183 2.11392 A22 2.15387 -0.00011 0.00149 -0.00229 -0.00204 2.15183 A23 2.15518 0.00039 0.00165 -0.00089 -0.00048 2.15470 A24 1.97112 -0.00005 -0.00194 0.00841 0.00523 1.97636 A25 2.15360 0.00024 0.00009 0.00145 0.00005 2.15366 A26 2.15609 0.00001 0.00092 -0.00096 -0.00152 2.15456 A27 1.97273 -0.00018 -0.00083 0.00252 0.00021 1.97294 A28 2.09258 -0.00019 -0.00212 0.00990 0.00790 2.10048 A29 2.30300 -0.00053 -0.00418 0.01075 0.00657 2.30957 D1 0.44591 0.00031 0.00119 0.00461 0.00579 0.45170 D2 -3.04591 0.00012 -0.00511 0.01876 0.01364 -3.03227 D3 -2.82045 0.00017 0.00266 -0.00407 -0.00140 -2.82184 D4 -0.02908 -0.00001 -0.00364 0.01008 0.00645 -0.02263 D5 0.03218 0.00002 -0.00399 0.00910 0.00511 0.03729 D6 3.00708 -0.00004 -0.00322 0.00790 0.00469 3.01177 D7 -2.98714 0.00018 -0.00544 0.01770 0.01227 -2.97487 D8 -0.01224 0.00011 -0.00466 0.01650 0.01185 -0.00039 D9 -0.46985 -0.00030 0.00143 -0.00817 -0.00673 -0.47658 D10 2.64299 -0.00025 0.01389 -0.04161 -0.02772 2.61527 D11 3.00653 -0.00010 0.00759 -0.02214 -0.01454 2.99199 D12 -0.16381 -0.00005 0.02005 -0.05558 -0.03553 -0.19935 D13 0.04825 -0.00019 -0.00187 0.00022 -0.00166 0.04659 D14 -3.09553 0.00012 0.01801 -0.04935 -0.03137 -3.12690 D15 -3.06390 -0.00023 -0.01462 0.03451 0.01990 -3.04401 D16 0.07550 0.00007 0.00526 -0.01506 -0.00981 0.06569 D17 0.07129 -0.00175 -0.02818 -0.02286 -0.05101 0.02028 D18 3.12363 0.00168 0.01113 0.05498 0.06610 -3.09345 D19 -3.10140 -0.00170 -0.01471 -0.05901 -0.07371 3.10808 D20 -0.04905 0.00173 0.02460 0.01883 0.04341 -0.00565 D21 0.41425 0.00043 -0.00071 0.01292 0.01221 0.42647 D22 -2.99033 0.00058 -0.00823 0.03372 0.02548 -2.96485 D23 -1.26514 0.00061 -0.00414 0.01856 0.01439 -1.25076 D24 -2.72522 0.00014 -0.01994 0.06088 0.04092 -2.68430 D25 0.15338 0.00029 -0.02747 0.08167 0.05418 0.20756 D26 1.87857 0.00032 -0.02338 0.06651 0.04309 1.92166 D27 -0.03836 0.00106 0.01032 0.07300 0.08330 0.04494 D28 -3.13502 -0.00110 -0.01901 -0.01578 -0.03474 3.11343 D29 3.10093 0.00138 0.03124 0.02094 0.05212 -3.13013 D30 0.00427 -0.00078 0.00191 -0.06784 -0.06592 -0.06165 D31 -0.46943 -0.00045 0.00357 -0.01769 -0.01412 -0.48355 D32 2.84141 -0.00041 0.00289 -0.01690 -0.01401 2.82740 D33 2.94599 -0.00057 0.01131 -0.03897 -0.02766 2.91833 D34 -0.02635 -0.00053 0.01063 -0.03817 -0.02755 -0.05390 D35 1.17270 0.00027 0.00181 -0.00607 -0.00421 1.16849 D36 -1.79964 0.00031 0.00113 -0.00527 -0.00410 -1.80374 D37 0.97416 0.00010 0.01894 -0.03961 -0.02068 0.95348 D38 -1.13566 0.00014 0.01660 -0.03192 -0.01527 -1.15093 D39 3.01846 0.00014 0.01674 -0.03285 -0.01616 3.00229 D40 -1.83070 -0.00101 -0.03215 0.05764 0.02549 -1.80521 Item Value Threshold Converged? Maximum Force 0.004527 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.100541 0.001800 NO RMS Displacement 0.025221 0.001200 NO Predicted change in Energy=-4.051310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405954 -0.938161 -0.496459 2 6 0 2.134938 -1.450317 -0.337855 3 6 0 0.974960 -0.724499 -0.896341 4 6 0 1.144197 0.747933 -1.026343 5 6 0 2.478048 1.276080 -0.634538 6 6 0 3.590464 0.457583 -0.672468 7 1 0 -0.227136 -2.448581 -1.237694 8 1 0 4.282969 -1.572504 -0.367114 9 1 0 1.979217 -2.502673 -0.100941 10 6 0 -0.118123 -1.378425 -1.305113 11 6 0 0.191705 1.571457 -1.497622 12 1 0 2.577431 2.359452 -0.556742 13 1 0 4.592514 0.873236 -0.675866 14 1 0 -0.796758 1.236263 -1.785808 15 8 0 0.468893 -0.920462 2.107106 16 8 0 2.118607 0.949960 1.264453 17 16 0 1.724640 -0.374402 1.721394 18 1 0 -0.969756 -0.890659 -1.758521 19 1 0 0.311420 2.642027 -1.566064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379472 0.000000 3 C 2.472912 1.477927 0.000000 4 C 2.870407 2.507567 1.487817 0.000000 5 C 2.404774 2.763872 2.515976 1.487148 0.000000 6 C 1.418846 2.422933 2.878941 2.488725 1.381610 7 H 4.003766 2.717652 2.129322 3.484670 4.642728 8 H 1.090081 2.151702 3.455737 3.958649 3.382852 9 H 2.154000 1.089876 2.191597 3.481389 3.848706 10 C 3.642372 2.452965 1.337738 2.488486 3.773085 11 C 4.199037 3.775227 2.499288 1.344447 2.461611 12 H 3.400638 3.841622 3.491990 2.207188 1.090699 13 H 2.172848 3.398946 3.960817 3.468347 2.152895 14 H 4.904419 4.231917 2.788318 2.140691 3.471507 15 O 3.924946 3.005710 3.052082 3.613597 4.046989 16 O 2.884975 2.885999 2.963237 2.497606 1.960031 17 S 2.839633 2.359331 2.745382 3.024336 2.973572 18 H 4.554327 3.459860 2.133748 2.773061 4.224388 19 H 4.851592 4.645535 3.496042 2.138319 2.725405 6 7 8 9 10 6 C 0.000000 7 H 4.831080 0.000000 8 H 2.166577 4.676159 0.000000 9 H 3.418461 2.482564 2.498666 0.000000 10 C 4.186261 1.077805 4.504122 2.666983 0.000000 11 C 3.670580 4.050148 5.282138 4.663095 2.972349 12 H 2.157947 5.607715 4.290117 4.919947 4.668811 13 H 1.084843 5.880403 2.484510 4.307740 5.258900 14 H 4.592775 3.768683 5.975406 4.952217 2.743757 15 O 4.401051 3.742632 4.592831 3.108045 3.492500 16 O 2.482028 4.828388 3.702607 3.715429 4.126379 17 S 3.147074 4.107048 3.513169 2.813406 3.682876 18 H 4.877794 1.802738 5.476499 3.747346 1.081098 19 H 4.040104 5.129538 5.913794 5.603220 4.051745 11 12 13 14 15 11 C 0.000000 12 H 2.682886 0.000000 13 H 4.530996 2.506709 0.000000 14 H 1.082804 3.762619 5.514346 0.000000 15 O 4.390963 4.722272 5.288340 4.626891 0.000000 16 O 3.424656 2.348178 3.144987 4.229115 2.632508 17 S 4.061813 3.659387 3.940578 4.610006 1.422623 18 H 2.734790 4.958834 5.934840 2.134121 4.124764 19 H 1.079414 2.496675 4.716868 1.803474 5.119405 16 17 18 19 16 O 0.000000 17 S 1.455314 0.000000 18 H 4.697258 4.431264 0.000000 19 H 3.760431 4.680109 3.762755 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 -0.260398 1.263868 1.589507 2 6 0 -0.235884 -0.110712 1.476060 3 6 0 0.824583 -0.763840 0.680382 4 6 0 1.394732 0.057370 -0.421498 5 6 0 0.862325 1.441732 -0.529642 6 6 0 0.321201 2.068834 0.576148 7 1 0 0.871433 -2.570457 1.806417 8 1 0 -0.826946 1.747755 2.385216 9 1 0 -0.763934 -0.742485 2.190103 10 6 0 1.265154 -1.988663 0.989005 11 6 0 2.353957 -0.376004 -1.257926 12 1 0 1.132122 2.006821 -1.422676 13 1 0 0.196175 3.146073 0.604564 14 1 0 2.765567 -1.376990 -1.225227 15 8 0 -1.815023 -1.592023 -0.608725 16 8 0 -0.864466 0.792610 -1.191876 17 16 0 -1.619124 -0.193898 -0.433435 18 1 0 2.067587 -2.484146 0.460448 19 1 0 2.745871 0.215591 -2.071285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853371 1.0982933 0.9411048 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 349.4183166142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.007867 -0.004485 -0.011299 Ang= -1.66 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) = 0.954414761014E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224366 -0.001269138 -0.000021795 2 6 0.002051186 -0.000900630 -0.001725063 3 6 0.003741898 0.003214166 0.000012021 4 6 -0.002502440 0.002905943 -0.003770813 5 6 -0.001189289 0.000885094 -0.005994842 6 6 0.001596753 -0.000367167 -0.000261116 7 1 -0.000933854 -0.001107357 0.000898047 8 1 0.000135433 -0.000218835 -0.000138143 9 1 0.000173685 -0.000377764 -0.000278149 10 6 -0.003405259 -0.000880551 -0.003458454 11 6 0.001233059 -0.003036141 0.006554555 12 1 -0.000087045 0.000303337 0.000354264 13 1 0.000227574 -0.000029272 -0.000087062 14 1 0.001395552 -0.000101919 -0.001283840 15 8 -0.000941200 0.000029639 0.000949761 16 8 -0.001445984 0.002906695 0.005851358 17 16 -0.000250165 -0.001644098 0.002983548 18 1 -0.000331606 -0.000460231 0.000974570 19 1 0.000756067 0.000148230 -0.001558848 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554555 RMS 0.002100530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006528317 RMS 0.001357770 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 DE= 1.63D-05 DEPred=-4.05D-04 R=-4.01D-02 Trust test=-4.01D-02 RLast= 2.14D-01 DXMaxT set to 3.00D-01 ITU= -1 0 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51004. Iteration 1 RMS(Cart)= 0.01286246 RMS(Int)= 0.00021199 Iteration 2 RMS(Cart)= 0.00018948 RMS(Int)= 0.00011343 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011343 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60682 -0.00056 0.00015 0.00000 0.00015 2.60697 R2 2.68123 0.00058 0.00047 0.00000 0.00048 2.68171 R3 2.05995 0.00022 -0.00001 0.00000 -0.00001 2.05994 R4 2.79288 0.00159 0.00153 0.00000 0.00153 2.79441 R5 2.05957 0.00028 0.00122 0.00000 0.00122 2.06079 R6 4.45849 0.00402 0.00000 0.00000 0.00000 4.45849 R7 2.81157 -0.00049 -0.00053 0.00000 -0.00054 2.81103 R8 2.52796 0.00550 0.00328 0.00000 0.00328 2.53124 R9 2.81030 -0.00108 0.00002 0.00000 0.00002 2.81033 R10 2.54064 -0.00553 -0.00685 0.00000 -0.00685 2.53379 R11 2.61086 0.00222 0.00098 0.00000 0.00099 2.61185 R12 2.06112 0.00032 0.00141 0.00000 0.00141 2.06253 R13 3.70392 0.00653 0.00000 0.00000 0.00000 3.70392 R14 2.05006 0.00020 -0.00008 0.00000 -0.00008 2.04998 R15 2.03676 0.00125 0.00163 0.00000 0.00163 2.03838 R16 2.04298 -0.00036 -0.00078 0.00000 -0.00078 2.04220 R17 2.04620 -0.00090 -0.00111 0.00000 -0.00111 2.04509 R18 2.03980 0.00033 0.00029 0.00000 0.00029 2.04009 R19 2.68837 0.00108 0.00121 0.00000 0.00121 2.68957 R20 2.75015 0.00340 0.00400 0.00000 0.00400 2.75415 A1 2.09359 -0.00055 -0.00066 0.00000 -0.00065 2.09294 A2 2.10783 0.00019 0.00089 0.00000 0.00088 2.10872 A3 2.07435 0.00035 0.00018 0.00000 0.00017 2.07453 A4 2.09137 0.00041 0.00259 0.00000 0.00259 2.09396 A5 2.11195 -0.00040 -0.00213 0.00000 -0.00213 2.10982 A6 2.03108 -0.00010 -0.00156 0.00000 -0.00156 2.02952 A7 2.01503 -0.00009 -0.00043 0.00000 -0.00042 2.01461 A8 2.11382 0.00031 0.00091 0.00000 0.00094 2.11476 A9 2.15319 -0.00020 -0.00010 0.00000 -0.00007 2.15311 A10 2.01581 0.00007 -0.00010 0.00000 -0.00009 2.01573 A11 2.16066 0.00018 -0.00036 0.00000 -0.00032 2.16034 A12 2.10627 -0.00024 0.00068 0.00000 0.00072 2.10700 A13 2.09964 0.00017 0.00315 0.00000 0.00315 2.10279 A14 2.04123 -0.00011 -0.00201 0.00000 -0.00202 2.03921 A15 1.60249 -0.00030 -0.00681 0.00000 -0.00681 1.59568 A16 2.11418 -0.00006 -0.00263 0.00000 -0.00261 2.11157 A17 1.64655 0.00060 0.00419 0.00000 0.00419 1.65074 A18 1.68391 -0.00029 0.00833 0.00000 0.00832 1.69223 A19 2.06538 -0.00020 -0.00025 0.00000 -0.00025 2.06514 A20 2.09141 -0.00005 -0.00066 0.00000 -0.00067 2.09075 A21 2.11392 0.00025 0.00093 0.00000 0.00093 2.11485 A22 2.15183 0.00025 0.00104 0.00000 0.00147 2.15331 A23 2.15470 0.00038 0.00025 0.00000 0.00068 2.15538 A24 1.97636 -0.00059 -0.00267 0.00000 -0.00224 1.97412 A25 2.15366 -0.00005 -0.00003 0.00000 0.00041 2.15407 A26 2.15456 0.00001 0.00078 0.00000 0.00122 2.15578 A27 1.97294 0.00020 -0.00011 0.00000 0.00033 1.97327 A28 2.10048 -0.00056 -0.00403 0.00000 -0.00402 2.09646 A29 2.30957 -0.00072 -0.00335 0.00000 -0.00335 2.30622 D1 0.45170 0.00030 -0.00296 0.00000 -0.00296 0.44874 D2 -3.03227 -0.00004 -0.00696 0.00000 -0.00696 -3.03923 D3 -2.82184 0.00020 0.00071 0.00000 0.00071 -2.82113 D4 -0.02263 -0.00014 -0.00329 0.00000 -0.00329 -0.02592 D5 0.03729 -0.00024 -0.00261 0.00000 -0.00261 0.03468 D6 3.01177 -0.00023 -0.00239 0.00000 -0.00239 3.00938 D7 -2.97487 -0.00012 -0.00626 0.00000 -0.00626 -2.98113 D8 -0.00039 -0.00011 -0.00604 0.00000 -0.00604 -0.00644 D9 -0.47658 -0.00042 0.00343 0.00000 0.00343 -0.47315 D10 2.61527 0.00010 0.01414 0.00000 0.01414 2.62941 D11 2.99199 -0.00003 0.00741 0.00000 0.00741 2.99941 D12 -0.19935 0.00048 0.01812 0.00000 0.01812 -0.18123 D13 0.04659 -0.00020 0.00085 0.00000 0.00085 0.04744 D14 -3.12690 0.00013 0.01600 0.00000 0.01600 -3.11090 D15 -3.04401 -0.00075 -0.01015 0.00000 -0.01015 -3.05416 D16 0.06569 -0.00042 0.00500 0.00000 0.00500 0.07069 D17 0.02028 0.00065 0.02602 0.00000 0.02603 0.04630 D18 -3.09345 -0.00110 -0.03372 0.00000 -0.03372 -3.12717 D19 3.10808 0.00121 0.03759 0.00000 0.03760 -3.13751 D20 -0.00565 -0.00055 -0.02214 0.00000 -0.02215 -0.02779 D21 0.42647 0.00026 -0.00623 0.00000 -0.00623 0.42024 D22 -2.96485 0.00021 -0.01299 0.00000 -0.01299 -2.97785 D23 -1.25076 -0.00028 -0.00734 0.00000 -0.00735 -1.25811 D24 -2.68430 -0.00007 -0.02087 0.00000 -0.02086 -2.70517 D25 0.20756 -0.00011 -0.02763 0.00000 -0.02763 0.17993 D26 1.92166 -0.00061 -0.02198 0.00000 -0.02198 1.89967 D27 0.04494 -0.00160 -0.04249 0.00000 -0.04248 0.00246 D28 3.11343 0.00127 0.01772 0.00000 0.01772 3.13114 D29 -3.13013 -0.00124 -0.02658 0.00000 -0.02658 3.12647 D30 -0.06165 0.00162 0.03362 0.00000 0.03362 -0.02803 D31 -0.48355 -0.00021 0.00720 0.00000 0.00720 -0.47635 D32 2.82740 -0.00019 0.00715 0.00000 0.00714 2.83454 D33 2.91833 -0.00016 0.01411 0.00000 0.01412 2.93245 D34 -0.05390 -0.00013 0.01405 0.00000 0.01406 -0.03984 D35 1.16849 -0.00018 0.00215 0.00000 0.00215 1.17063 D36 -1.80374 -0.00016 0.00209 0.00000 0.00209 -1.80165 D37 0.95348 0.00008 0.01055 0.00000 0.01054 0.96402 D38 -1.15093 -0.00010 0.00779 0.00000 0.00777 -1.14316 D39 3.00229 -0.00011 0.00824 0.00000 0.00827 3.01056 D40 -1.80521 -0.00148 -0.01300 0.00000 -0.01300 -1.81821 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.050957 0.001800 NO RMS Displacement 0.012869 0.001200 NO Predicted change in Energy=-1.970682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.412417 -0.936830 -0.495772 2 6 0 2.140946 -1.450629 -0.345660 3 6 0 0.980079 -0.724906 -0.904569 4 6 0 1.147780 0.747760 -1.030597 5 6 0 2.480800 1.276227 -0.636354 6 6 0 3.595688 0.459912 -0.667137 7 1 0 -0.241372 -2.445723 -1.211551 8 1 0 4.289790 -1.570706 -0.366629 9 1 0 1.986907 -2.506060 -0.118552 10 6 0 -0.118082 -1.378313 -1.306184 11 6 0 0.191209 1.570927 -1.483556 12 1 0 2.580376 2.360988 -0.568336 13 1 0 4.597175 0.876787 -0.661526 14 1 0 -0.788341 1.232181 -1.794879 15 8 0 0.459070 -0.927245 2.093781 16 8 0 2.102570 0.953179 1.259510 17 16 0 1.714780 -0.377001 1.711559 18 1 0 -0.981897 -0.887635 -1.731556 19 1 0 0.314288 2.640396 -1.564527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379551 0.000000 3 C 2.475539 1.478737 0.000000 4 C 2.872709 2.507674 1.487532 0.000000 5 C 2.405263 2.763286 2.515678 1.487161 0.000000 6 C 1.419099 2.422765 2.881246 2.491428 1.382133 7 H 4.017371 2.723126 2.132462 3.487237 4.646933 8 H 1.090074 2.152299 3.458171 3.960854 3.383818 9 H 2.153336 1.090523 2.191811 3.481854 3.849382 10 C 3.649122 2.455818 1.339475 2.489687 3.774843 11 C 4.200088 3.771748 2.495675 1.340823 2.459030 12 H 3.401934 3.843320 3.492383 2.206472 1.091443 13 H 2.172633 3.398485 3.963316 3.471482 2.153887 14 H 4.902923 4.228289 2.783909 2.137137 3.468632 15 O 3.927867 3.008906 3.050000 3.611330 4.049237 16 O 2.892896 2.890734 2.959594 2.489661 1.960031 17 S 2.840367 2.359332 2.739516 3.017614 2.971976 18 H 4.565038 3.462631 2.135354 2.775137 4.227533 19 H 4.851513 4.643145 3.493433 2.135851 2.723277 6 7 8 9 10 6 C 0.000000 7 H 4.843772 0.000000 8 H 2.166908 4.691586 0.000000 9 H 3.418496 2.482643 2.497939 0.000000 10 C 4.192796 1.078666 4.511000 2.667070 0.000000 11 C 3.673061 4.049023 5.283536 4.659356 2.970713 12 H 2.157477 5.610744 4.291969 4.923684 4.669953 13 H 1.084801 5.895179 2.484285 4.307200 5.266375 14 H 4.592158 3.763831 5.973566 4.948386 2.739114 15 O 4.402868 3.704270 4.598052 3.117910 3.477978 16 O 2.486902 4.811730 3.714601 3.725422 4.117030 17 S 3.145859 4.080528 3.517737 2.820683 3.669983 18 H 4.889085 1.801782 5.488196 3.746315 1.080686 19 H 4.040718 5.128543 5.913794 5.601295 4.050148 11 12 13 14 15 11 C 0.000000 12 H 2.677675 0.000000 13 H 4.535428 2.505796 0.000000 14 H 1.082215 3.758573 5.514941 0.000000 15 O 4.371494 4.732789 5.288683 4.619614 0.000000 16 O 3.399901 2.356108 3.149488 4.214795 2.633078 17 S 4.040352 3.666573 3.938492 4.598933 1.423261 18 H 2.735363 4.959478 5.948461 2.129576 4.087928 19 H 1.079568 2.491108 4.718988 1.803308 5.111970 16 17 18 19 16 O 0.000000 17 S 1.457432 0.000000 18 H 4.674292 4.403163 0.000000 19 H 3.744307 4.668918 3.762313 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 -0.256868 1.284567 1.580695 2 6 0 -0.242153 -0.091239 1.480176 3 6 0 0.814201 -0.763277 0.693318 4 6 0 1.396841 0.042494 -0.413035 5 6 0 0.880773 1.432039 -0.533381 6 6 0 0.336183 2.075012 0.562201 7 1 0 0.807890 -2.582593 1.805722 8 1 0 -0.820677 1.780842 2.370690 9 1 0 -0.774232 -0.711008 2.202684 10 6 0 1.232709 -1.996715 1.005849 11 6 0 2.338800 -0.413380 -1.251306 12 1 0 1.171189 1.990024 -1.425322 13 1 0 0.217225 3.153144 0.578703 14 1 0 2.754762 -1.410862 -1.194804 15 8 0 -1.823431 -1.581092 -0.601508 16 8 0 -0.842281 0.785863 -1.208110 17 16 0 -1.612223 -0.183073 -0.438396 18 1 0 2.010128 -2.517554 0.465270 19 1 0 2.752077 0.172012 -2.058762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815052 1.1031767 0.9441482 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 349.4899593337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003864 -0.002221 -0.006011 Ang= -0.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004001 0.002267 0.005288 Ang= 0.80 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) = 0.933060344107E-02 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483257 -0.000758885 -0.000134673 2 6 0.001645008 -0.001112353 -0.002462617 3 6 0.002514282 0.001408956 -0.000505428 4 6 0.000345566 0.000254321 -0.001364320 5 6 -0.000348154 0.001083936 -0.006176037 6 6 0.000821208 -0.000493450 0.000002819 7 1 -0.000003710 -0.000767618 -0.000450005 8 1 0.000065634 -0.000215232 -0.000011572 9 1 0.000136025 -0.000028603 -0.000100427 10 6 -0.003074463 0.000059215 0.000880090 11 6 -0.000212514 -0.000647433 0.000724990 12 1 -0.000173528 -0.000017292 0.000812701 13 1 0.000146098 0.000056522 -0.000245004 14 1 0.000388152 0.000107459 0.000029292 15 8 -0.000527859 0.000141942 0.000710750 16 8 -0.001417699 0.001422404 0.006080719 17 16 -0.000274357 -0.000480947 0.002921332 18 1 0.000267547 -0.000422755 -0.000436672 19 1 0.000186022 0.000409812 -0.000275938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176037 RMS 0.001487987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006436038 RMS 0.000949651 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 ITU= 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01087 0.01223 0.01570 0.01721 Eigenvalues --- 0.01777 0.02101 0.02125 0.02162 0.02203 Eigenvalues --- 0.02456 0.03310 0.03919 0.04070 0.04435 Eigenvalues --- 0.11663 0.12401 0.15168 0.15303 0.15704 Eigenvalues --- 0.15856 0.15933 0.16002 0.16070 0.18499 Eigenvalues --- 0.19302 0.21316 0.22978 0.24848 0.24991 Eigenvalues --- 0.26094 0.31986 0.32682 0.32770 0.32977 Eigenvalues --- 0.34674 0.34828 0.34956 0.34995 0.35584 Eigenvalues --- 0.39261 0.40282 0.43363 0.44161 0.45380 Eigenvalues --- 0.46626 0.52176 0.68069 0.888261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89709654D-04 EMin= 8.30373046D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.01180730 RMS(Int)= 0.00012502 Iteration 2 RMS(Cart)= 0.00013049 RMS(Int)= 0.00003168 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003168 Iteration 1 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60697 -0.00077 0.00000 -0.00169 -0.00169 2.60529 R2 2.68171 0.00022 0.00000 -0.00021 -0.00021 2.68149 R3 2.05994 0.00018 0.00000 0.00053 0.00053 2.06047 R4 2.79441 0.00067 0.00000 0.00003 0.00003 2.79444 R5 2.06079 -0.00001 0.00000 -0.00042 -0.00042 2.06037 R6 4.45849 0.00399 0.00000 0.00000 0.00000 4.45849 R7 2.81103 -0.00022 0.00000 -0.00062 -0.00062 2.81041 R8 2.53124 0.00286 0.00000 0.00833 0.00833 2.53957 R9 2.81033 -0.00073 0.00000 -0.00272 -0.00272 2.80760 R10 2.53379 -0.00050 0.00000 0.00017 0.00017 2.53395 R11 2.61185 0.00130 0.00000 0.00196 0.00195 2.61381 R12 2.06253 0.00002 0.00000 -0.00060 -0.00060 2.06193 R13 3.70392 0.00644 0.00000 0.00000 0.00000 3.70392 R14 2.04998 0.00016 0.00000 0.00020 0.00020 2.05018 R15 2.03838 0.00072 0.00000 0.00162 0.00162 2.04001 R16 2.04220 -0.00023 0.00000 -0.00012 -0.00012 2.04208 R17 2.04509 -0.00039 0.00000 -0.00063 -0.00063 2.04446 R18 2.04009 0.00045 0.00000 0.00132 0.00132 2.04140 R19 2.68957 0.00060 0.00000 0.00039 0.00039 2.68996 R20 2.75415 0.00204 0.00000 0.00349 0.00349 2.75764 A1 2.09294 -0.00031 0.00000 -0.00217 -0.00219 2.09075 A2 2.10872 0.00002 0.00000 -0.00032 -0.00032 2.10840 A3 2.07453 0.00028 0.00000 0.00180 0.00180 2.07633 A4 2.09396 0.00026 0.00000 -0.00053 -0.00053 2.09343 A5 2.10982 -0.00028 0.00000 -0.00062 -0.00062 2.10920 A6 2.02952 -0.00005 0.00000 0.00034 0.00034 2.02986 A7 2.01461 0.00002 0.00000 0.00002 0.00000 2.01461 A8 2.11476 0.00006 0.00000 0.00015 0.00014 2.11490 A9 2.15311 -0.00006 0.00000 0.00013 0.00012 2.15323 A10 2.01573 -0.00012 0.00000 -0.00098 -0.00099 2.01473 A11 2.16034 0.00033 0.00000 0.00156 0.00156 2.16190 A12 2.10700 -0.00020 0.00000 -0.00050 -0.00050 2.10649 A13 2.10279 0.00003 0.00000 -0.00135 -0.00135 2.10144 A14 2.03921 -0.00009 0.00000 0.00172 0.00171 2.04093 A15 1.59568 0.00033 0.00000 0.00098 0.00097 1.59665 A16 2.11157 0.00007 0.00000 0.00016 0.00017 2.11174 A17 1.65074 -0.00003 0.00000 0.00603 0.00601 1.65675 A18 1.69223 -0.00035 0.00000 -0.00928 -0.00926 1.68297 A19 2.06514 -0.00011 0.00000 0.00030 0.00029 2.06542 A20 2.09075 0.00003 0.00000 0.00091 0.00091 2.09165 A21 2.11485 0.00008 0.00000 -0.00048 -0.00047 2.11438 A22 2.15331 -0.00001 0.00000 -0.00118 -0.00134 2.15197 A23 2.15538 0.00032 0.00000 0.00381 0.00366 2.15904 A24 1.97412 -0.00029 0.00000 -0.00178 -0.00194 1.97218 A25 2.15407 0.00002 0.00000 0.00162 0.00156 2.15563 A26 2.15578 -0.00005 0.00000 -0.00158 -0.00163 2.15415 A27 1.97327 0.00003 0.00000 0.00016 0.00011 1.97338 A28 2.09646 -0.00037 0.00000 -0.00052 -0.00058 2.09587 A29 2.30622 -0.00063 0.00000 -0.00442 -0.00442 2.30180 D1 0.44874 0.00030 0.00000 0.00943 0.00943 0.45817 D2 -3.03923 0.00005 0.00000 0.00677 0.00677 -3.03246 D3 -2.82113 0.00018 0.00000 0.00325 0.00325 -2.81788 D4 -0.02592 -0.00007 0.00000 0.00059 0.00059 -0.02533 D5 0.03468 -0.00010 0.00000 -0.00627 -0.00627 0.02840 D6 3.00938 -0.00013 0.00000 -0.00144 -0.00144 3.00793 D7 -2.98113 0.00003 0.00000 -0.00006 -0.00006 -2.98119 D8 -0.00644 0.00000 0.00000 0.00477 0.00477 -0.00167 D9 -0.47315 -0.00036 0.00000 -0.00352 -0.00352 -0.47667 D10 2.62941 -0.00008 0.00000 0.00480 0.00480 2.63421 D11 2.99941 -0.00006 0.00000 -0.00080 -0.00081 2.99860 D12 -0.18123 0.00021 0.00000 0.00751 0.00752 -0.17371 D13 0.04744 -0.00020 0.00000 -0.00580 -0.00580 0.04164 D14 -3.11090 0.00012 0.00000 -0.00035 -0.00034 -3.11124 D15 -3.05416 -0.00048 0.00000 -0.01432 -0.01433 -3.06849 D16 0.07069 -0.00016 0.00000 -0.00887 -0.00887 0.06182 D17 0.04630 -0.00058 0.00000 -0.01850 -0.01850 0.02780 D18 -3.12717 0.00032 0.00000 0.01652 0.01652 -3.11065 D19 -3.13751 -0.00028 0.00000 -0.00951 -0.00950 3.13618 D20 -0.02779 0.00062 0.00000 0.02551 0.02551 -0.00228 D21 0.42024 0.00035 0.00000 0.00881 0.00880 0.42904 D22 -2.97785 0.00040 0.00000 0.01110 0.01111 -2.96674 D23 -1.25811 0.00018 0.00000 0.00133 0.00136 -1.25675 D24 -2.70517 0.00003 0.00000 0.00351 0.00351 -2.70166 D25 0.17993 0.00009 0.00000 0.00580 0.00581 0.18575 D26 1.89967 -0.00014 0.00000 -0.00396 -0.00394 1.89574 D27 0.00246 -0.00024 0.00000 -0.00340 -0.00341 -0.00095 D28 3.13114 0.00007 0.00000 0.01706 0.01706 -3.13498 D29 3.12647 0.00009 0.00000 0.00232 0.00232 3.12879 D30 -0.02803 0.00040 0.00000 0.02279 0.02279 -0.00524 D31 -0.47635 -0.00033 0.00000 -0.00321 -0.00321 -0.47956 D32 2.83454 -0.00030 0.00000 -0.00826 -0.00824 2.82630 D33 2.93245 -0.00037 0.00000 -0.00582 -0.00582 2.92662 D34 -0.03984 -0.00033 0.00000 -0.01086 -0.01086 -0.05070 D35 1.17063 0.00005 0.00000 0.00135 0.00133 1.17196 D36 -1.80165 0.00008 0.00000 -0.00369 -0.00371 -1.80536 D37 0.96402 0.00009 0.00000 0.01746 0.01747 0.98149 D38 -1.14316 0.00002 0.00000 0.01826 0.01825 -1.12491 D39 3.01056 0.00002 0.00000 0.01850 0.01852 3.02908 D40 -1.81821 -0.00124 0.00000 -0.04658 -0.04658 -1.86480 Item Value Threshold Converged? Maximum Force 0.002858 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.076234 0.001800 NO RMS Displacement 0.011847 0.001200 NO Predicted change in Energy=-9.565511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.411695 -0.936866 -0.501076 2 6 0 2.140769 -1.448629 -0.347634 3 6 0 0.980309 -0.723163 -0.907764 4 6 0 1.148141 0.749094 -1.034527 5 6 0 2.477531 1.276758 -0.632459 6 6 0 3.593826 0.460714 -0.665750 7 1 0 -0.243645 -2.447217 -1.214196 8 1 0 4.288591 -1.572259 -0.373785 9 1 0 1.986664 -2.503537 -0.119204 10 6 0 -0.125006 -1.377857 -1.302322 11 6 0 0.193272 1.573687 -1.488744 12 1 0 2.575992 2.360589 -0.553926 13 1 0 4.594900 0.878875 -0.661730 14 1 0 -0.785489 1.237693 -1.804342 15 8 0 0.476573 -0.934570 2.134123 16 8 0 2.089495 0.953891 1.261453 17 16 0 1.720093 -0.383058 1.714897 18 1 0 -0.984539 -0.892535 -1.742109 19 1 0 0.325013 2.641698 -1.583440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378659 0.000000 3 C 2.474410 1.478754 0.000000 4 C 2.872405 2.507413 1.487204 0.000000 5 C 2.406254 2.760846 2.513393 1.485720 0.000000 6 C 1.418985 2.420364 2.879341 2.490087 1.383167 7 H 4.018858 2.726452 2.136430 3.490811 4.648786 8 H 1.090355 2.151536 3.456997 3.960769 3.385816 9 H 2.151976 1.090302 2.191874 3.481458 3.846429 10 C 3.653043 2.459710 1.343883 2.493299 3.777419 11 C 4.199597 3.772170 2.496494 1.340910 2.457484 12 H 3.402118 3.839547 3.490118 2.206048 1.091124 13 H 2.173177 3.396865 3.961353 3.469289 2.154628 14 H 4.903424 4.230994 2.786907 2.137819 3.467295 15 O 3.944518 3.031983 3.090553 3.650489 4.067896 16 O 2.903393 2.892040 2.957754 2.489903 1.960030 17 S 2.842316 2.359332 2.746144 3.027909 2.973009 18 H 4.568261 3.467183 2.141366 2.782794 4.233566 19 H 4.848221 4.642733 3.494029 2.135602 2.720434 6 7 8 9 10 6 C 0.000000 7 H 4.845931 0.000000 8 H 2.168161 4.691803 0.000000 9 H 3.415914 2.485248 2.496189 0.000000 10 C 4.197056 1.079525 4.514401 2.669471 0.000000 11 C 3.671484 4.053880 5.283157 4.660005 2.974503 12 H 2.158244 5.612603 4.293337 4.918944 4.672415 13 H 1.084907 5.897425 2.486925 4.305571 5.270740 14 H 4.591132 3.770999 5.973995 4.951901 2.743969 15 O 4.416262 3.744070 4.607356 3.133611 3.516754 16 O 2.494063 4.810398 3.727126 3.724326 4.112664 17 S 3.144885 4.086149 3.517666 2.816278 3.673912 18 H 4.894003 1.801292 5.490013 3.749293 1.080624 19 H 4.035342 5.133885 5.910216 5.601653 4.054426 11 12 13 14 15 11 C 0.000000 12 H 2.677770 0.000000 13 H 4.532222 2.506609 0.000000 14 H 1.081882 3.758190 5.512068 0.000000 15 O 4.415515 4.742492 5.297734 4.671512 0.000000 16 O 3.397557 2.347569 3.159322 4.212502 2.632367 17 S 4.052573 3.661655 3.937683 4.614089 1.423467 18 H 2.744756 4.967089 5.952752 2.140412 4.142679 19 H 1.080264 2.491150 4.710523 1.803675 5.160711 16 17 18 19 16 O 0.000000 17 S 1.459281 0.000000 18 H 4.677645 4.418766 0.000000 19 H 3.749068 4.687689 3.772387 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 -0.221723 1.286837 1.585110 2 6 0 -0.232694 -0.087789 1.480309 3 6 0 0.810632 -0.776182 0.690181 4 6 0 1.403461 0.020899 -0.416611 5 6 0 0.903752 1.414799 -0.537857 6 6 0 0.375584 2.067192 0.561495 7 1 0 0.776635 -2.599974 1.802368 8 1 0 -0.773324 1.790672 2.379314 9 1 0 -0.773639 -0.699279 2.202955 10 6 0 1.204455 -2.024238 0.995602 11 6 0 2.336153 -0.447504 -1.258469 12 1 0 1.190925 1.966620 -1.434281 13 1 0 0.276657 3.147439 0.578892 14 1 0 2.740261 -1.449629 -1.204509 15 8 0 -1.891248 -1.540153 -0.601220 16 8 0 -0.827839 0.789523 -1.210420 17 16 0 -1.619388 -0.153747 -0.427354 18 1 0 1.981407 -2.554831 0.464033 19 1 0 2.766260 0.139895 -2.056555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842237 1.0939521 0.9390234 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 349.1612236383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000529 -0.002265 0.009346 Ang= -1.10 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) = 0.925789442124E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424421 0.000031206 0.000407090 2 6 -0.000055853 -0.001815232 -0.002699345 3 6 -0.002719993 -0.001088114 -0.000715683 4 6 -0.000720481 -0.000162430 -0.000908149 5 6 0.001119461 0.000765844 -0.005882911 6 6 0.000501660 0.000086954 -0.000346660 7 1 -0.000036703 -0.000092229 0.000252009 8 1 0.000042077 -0.000019479 -0.000155705 9 1 0.000028248 -0.000233644 -0.000182063 10 6 0.002354355 0.001795923 0.000278004 11 6 0.000357647 -0.000575506 -0.000714301 12 1 -0.000092492 0.000169978 0.000552777 13 1 0.000047781 -0.000003014 -0.000057112 14 1 0.000254587 0.000051478 0.000276715 15 8 -0.000073550 -0.000036058 -0.000099799 16 8 -0.001243065 -0.000171993 0.006073666 17 16 -0.000445487 0.001148054 0.002949105 18 1 0.000420387 -0.000063520 0.000576127 19 1 -0.000162998 0.000211783 0.000396237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073666 RMS 0.001439758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006096158 RMS 0.000851093 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 DE= -7.27D-05 DEPred=-9.57D-05 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-02 DXNew= 5.0454D-01 2.4651D-01 Trust test= 7.60D-01 RLast= 8.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00856 0.01068 0.01157 0.01565 0.01640 Eigenvalues --- 0.01755 0.02090 0.02154 0.02201 0.02275 Eigenvalues --- 0.02640 0.03222 0.03758 0.04410 0.04783 Eigenvalues --- 0.11518 0.12007 0.15161 0.15376 0.15719 Eigenvalues --- 0.15890 0.15982 0.16004 0.16070 0.18342 Eigenvalues --- 0.19668 0.21280 0.22935 0.24861 0.24993 Eigenvalues --- 0.26103 0.32052 0.32625 0.32782 0.32977 Eigenvalues --- 0.34631 0.34836 0.34958 0.34987 0.35358 Eigenvalues --- 0.39453 0.40259 0.43966 0.44480 0.45314 Eigenvalues --- 0.47054 0.60859 0.71086 0.888131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.75650006D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81475 0.18525 Iteration 1 RMS(Cart)= 0.00708061 RMS(Int)= 0.00002816 Iteration 2 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60529 0.00066 0.00031 0.00056 0.00087 2.60616 R2 2.68149 0.00037 0.00004 0.00052 0.00056 2.68206 R3 2.06047 0.00003 -0.00010 0.00033 0.00023 2.06070 R4 2.79444 0.00009 -0.00001 -0.00004 -0.00005 2.79439 R5 2.06037 0.00018 0.00008 0.00001 0.00008 2.06046 R6 4.45849 0.00338 0.00000 0.00000 0.00000 4.45849 R7 2.81041 -0.00032 0.00011 -0.00124 -0.00112 2.80928 R8 2.53957 -0.00338 -0.00154 -0.00315 -0.00469 2.53488 R9 2.80760 0.00043 0.00050 -0.00078 -0.00028 2.80733 R10 2.53395 -0.00050 -0.00003 0.00040 0.00037 2.53432 R11 2.61381 0.00050 -0.00036 0.00221 0.00185 2.61566 R12 2.06193 0.00020 0.00011 0.00004 0.00015 2.06208 R13 3.70392 0.00610 0.00000 0.00000 0.00000 3.70392 R14 2.05018 0.00004 -0.00004 0.00032 0.00029 2.05047 R15 2.04001 0.00012 -0.00030 0.00095 0.00065 2.04066 R16 2.04208 -0.00060 0.00002 -0.00119 -0.00117 2.04092 R17 2.04446 -0.00033 0.00012 -0.00082 -0.00070 2.04376 R18 2.04140 0.00015 -0.00024 0.00101 0.00077 2.04217 R19 2.68996 0.00005 -0.00007 0.00032 0.00025 2.69021 R20 2.75764 0.00033 -0.00065 0.00397 0.00332 2.76096 A1 2.09075 0.00000 0.00041 -0.00052 -0.00011 2.09064 A2 2.10840 0.00004 0.00006 -0.00011 -0.00005 2.10835 A3 2.07633 -0.00002 -0.00033 0.00066 0.00033 2.07665 A4 2.09343 -0.00012 0.00010 -0.00055 -0.00046 2.09297 A5 2.10920 0.00005 0.00012 -0.00017 -0.00005 2.10915 A6 2.02986 0.00005 -0.00006 0.00052 0.00046 2.03032 A7 2.01461 0.00024 0.00000 0.00114 0.00114 2.01575 A8 2.11490 -0.00003 -0.00003 -0.00018 -0.00021 2.11470 A9 2.15323 -0.00021 -0.00002 -0.00083 -0.00085 2.15238 A10 2.01473 0.00004 0.00018 -0.00025 -0.00008 2.01465 A11 2.16190 -0.00009 -0.00029 0.00034 0.00005 2.16195 A12 2.10649 0.00005 0.00009 -0.00002 0.00007 2.10657 A13 2.10144 -0.00006 0.00025 -0.00181 -0.00156 2.09988 A14 2.04093 -0.00002 -0.00032 0.00114 0.00082 2.04175 A15 1.59665 0.00008 -0.00018 0.00303 0.00285 1.59950 A16 2.11174 0.00009 -0.00003 0.00151 0.00147 2.11321 A17 1.65675 0.00019 -0.00111 0.00320 0.00209 1.65884 A18 1.68297 -0.00031 0.00171 -0.00964 -0.00793 1.67505 A19 2.06542 -0.00014 -0.00005 -0.00020 -0.00025 2.06517 A20 2.09165 0.00004 -0.00017 0.00048 0.00031 2.09197 A21 2.11438 0.00010 0.00009 0.00023 0.00032 2.11470 A22 2.15197 0.00002 0.00025 -0.00043 -0.00016 2.15180 A23 2.15904 -0.00020 -0.00068 -0.00033 -0.00099 2.15804 A24 1.97218 0.00018 0.00036 0.00077 0.00115 1.97333 A25 2.15563 -0.00012 -0.00029 -0.00053 -0.00083 2.15480 A26 2.15415 0.00010 0.00030 -0.00018 0.00011 2.15426 A27 1.97338 0.00003 -0.00002 0.00077 0.00074 1.97412 A28 2.09587 -0.00086 0.00011 -0.00206 -0.00196 2.09392 A29 2.30180 -0.00004 0.00082 -0.00252 -0.00170 2.30010 D1 0.45817 -0.00004 -0.00175 0.00264 0.00090 0.45907 D2 -3.03246 -0.00010 -0.00125 0.00208 0.00083 -3.03163 D3 -2.81788 0.00007 -0.00060 0.00296 0.00236 -2.81552 D4 -0.02533 0.00001 -0.00011 0.00240 0.00229 -0.02304 D5 0.02840 0.00001 0.00116 -0.00326 -0.00209 0.02631 D6 3.00793 0.00002 0.00027 0.00030 0.00057 3.00850 D7 -2.98119 -0.00010 0.00001 -0.00351 -0.00350 -2.98469 D8 -0.00167 -0.00009 -0.00088 0.00004 -0.00084 -0.00251 D9 -0.47667 0.00009 0.00065 0.00416 0.00481 -0.47186 D10 2.63421 0.00017 -0.00089 0.00869 0.00780 2.64200 D11 2.99860 0.00015 0.00015 0.00482 0.00497 3.00357 D12 -0.17371 0.00022 -0.00139 0.00935 0.00795 -0.16576 D13 0.04164 -0.00018 0.00107 -0.01026 -0.00919 0.03245 D14 -3.11124 0.00000 0.00006 -0.00378 -0.00372 -3.11496 D15 -3.06849 -0.00026 0.00265 -0.01491 -0.01226 -3.08074 D16 0.06182 -0.00008 0.00164 -0.00843 -0.00679 0.05503 D17 0.02780 0.00015 0.00343 -0.00267 0.00076 0.02856 D18 -3.11065 -0.00034 -0.00306 -0.00573 -0.00879 -3.11944 D19 3.13618 0.00024 0.00176 0.00226 0.00402 3.14020 D20 -0.00228 -0.00025 -0.00473 -0.00080 -0.00553 -0.00781 D21 0.42904 0.00026 -0.00163 0.01027 0.00863 0.43767 D22 -2.96674 0.00031 -0.00206 0.01409 0.01203 -2.95471 D23 -1.25675 0.00000 -0.00025 0.00491 0.00466 -1.25209 D24 -2.70166 0.00008 -0.00065 0.00401 0.00336 -2.69830 D25 0.18575 0.00013 -0.00108 0.00783 0.00676 0.19250 D26 1.89574 -0.00018 0.00073 -0.00135 -0.00062 1.89512 D27 -0.00095 0.00005 0.00063 -0.00685 -0.00622 -0.00717 D28 -3.13498 -0.00048 -0.00316 -0.01553 -0.01869 3.12952 D29 3.12879 0.00025 -0.00043 -0.00005 -0.00048 3.12831 D30 -0.00524 -0.00029 -0.00422 -0.00872 -0.01295 -0.01819 D31 -0.47956 -0.00010 0.00059 -0.00337 -0.00277 -0.48233 D32 2.82630 -0.00011 0.00153 -0.00699 -0.00546 2.82084 D33 2.92662 -0.00014 0.00108 -0.00727 -0.00619 2.92043 D34 -0.05070 -0.00014 0.00201 -0.01089 -0.00888 -0.05958 D35 1.17196 0.00009 -0.00025 0.00184 0.00159 1.17355 D36 -1.80536 0.00009 0.00069 -0.00179 -0.00110 -1.80647 D37 0.98149 0.00013 -0.00324 0.01051 0.00727 0.98876 D38 -1.12491 0.00017 -0.00338 0.01172 0.00834 -1.11658 D39 3.02908 0.00009 -0.00343 0.01124 0.00780 3.03688 D40 -1.86480 0.00024 0.00863 -0.01448 -0.00585 -1.87065 Item Value Threshold Converged? Maximum Force 0.003376 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.031598 0.001800 NO RMS Displacement 0.007083 0.001200 NO Predicted change in Energy=-3.294246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.412089 -0.936694 -0.501949 2 6 0 2.140740 -1.449035 -0.349798 3 6 0 0.980891 -0.722539 -0.909789 4 6 0 1.149915 0.748596 -1.040942 5 6 0 2.476342 1.277382 -0.631178 6 6 0 3.594042 0.461565 -0.663595 7 1 0 -0.247261 -2.443422 -1.202673 8 1 0 4.289031 -1.572729 -0.377176 9 1 0 1.986731 -2.504335 -0.122908 10 6 0 -0.125549 -1.374593 -1.297050 11 6 0 0.196396 1.572536 -1.499729 12 1 0 2.572166 2.360916 -0.544596 13 1 0 4.595083 0.880194 -0.659067 14 1 0 -0.779499 1.234838 -1.821063 15 8 0 0.481679 -0.944281 2.133649 16 8 0 2.082875 0.955512 1.261784 17 16 0 1.722366 -0.386015 1.714517 18 1 0 -0.987099 -0.887164 -1.728977 19 1 0 0.323247 2.642578 -1.581995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379120 0.000000 3 C 2.474453 1.478728 0.000000 4 C 2.871958 2.507787 1.486609 0.000000 5 C 2.407167 2.761368 2.512704 1.485574 0.000000 6 C 1.419283 2.420939 2.879456 2.489685 1.384146 7 H 4.018965 2.723738 2.134380 3.488156 4.646396 8 H 1.090475 2.152023 3.456919 3.960199 3.387254 9 H 2.152397 1.090346 2.192189 3.482040 3.847004 10 C 3.652235 2.457416 1.341400 2.490046 3.774413 11 C 4.199105 3.772626 2.496163 1.341105 2.457570 12 H 3.403164 3.839246 3.489014 2.206521 1.091204 13 H 2.173763 3.397757 3.961565 3.468764 2.155829 14 H 4.901533 4.230318 2.785807 2.137209 3.466719 15 O 3.941287 3.028989 3.092071 3.659290 4.069242 16 O 2.908265 2.895236 2.957355 2.493145 1.960030 17 S 2.840974 2.359332 2.747729 3.034402 2.972819 18 H 4.567374 3.464276 2.138026 2.777757 4.229166 19 H 4.849602 4.643586 3.494048 2.136186 2.720962 6 7 8 9 10 6 C 0.000000 7 H 4.846149 0.000000 8 H 2.168732 4.692280 0.000000 9 H 3.416482 2.482000 2.496623 0.000000 10 C 4.196200 1.079869 4.513750 2.667706 0.000000 11 C 3.671155 4.051295 5.282280 4.660667 2.971581 12 H 2.160076 5.609269 4.295256 4.918457 4.668820 13 H 1.085059 5.898323 2.487963 4.306506 5.270242 14 H 4.589722 3.767662 5.971368 4.951482 2.740687 15 O 4.414497 3.729588 4.603816 3.129058 3.510497 16 O 2.496936 4.801649 3.734343 3.727888 4.105381 17 S 3.142766 4.077051 3.517277 2.816611 3.669006 18 H 4.892950 1.801748 5.489527 3.746781 1.080007 19 H 4.037125 5.131935 5.911670 5.602395 4.052193 11 12 13 14 15 11 C 0.000000 12 H 2.679198 0.000000 13 H 4.531501 2.509549 0.000000 14 H 1.081512 3.759133 5.510185 0.000000 15 O 4.429130 4.739985 5.296042 4.688163 0.000000 16 O 3.400805 2.340422 3.163310 4.216059 2.633095 17 S 4.061513 3.656691 3.935694 4.624588 1.423600 18 H 2.739223 4.961970 5.952228 2.134120 4.132850 19 H 1.080670 2.492623 4.712365 1.804144 5.166882 16 17 18 19 16 O 0.000000 17 S 1.461037 0.000000 18 H 4.665281 4.410215 0.000000 19 H 3.745606 4.690086 3.767982 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 -0.219904 1.284841 1.586261 2 6 0 -0.236224 -0.090027 1.479290 3 6 0 0.806266 -0.780827 0.690211 4 6 0 1.409714 0.016619 -0.409760 5 6 0 0.911381 1.410521 -0.534789 6 6 0 0.381954 2.064410 0.564300 7 1 0 0.749775 -2.610149 1.788376 8 1 0 -0.769466 1.789583 2.381468 9 1 0 -0.781179 -0.700403 2.199928 10 6 0 1.187640 -2.031818 0.988423 11 6 0 2.346286 -0.453289 -1.246768 12 1 0 1.197302 1.959835 -1.433248 13 1 0 0.287983 3.145228 0.583139 14 1 0 2.749194 -1.455276 -1.188849 15 8 0 -1.901466 -1.529233 -0.601679 16 8 0 -0.818637 0.790825 -1.216501 17 16 0 -1.620353 -0.144189 -0.430606 18 1 0 1.957771 -2.566488 0.452287 19 1 0 2.772419 0.129376 -2.050982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864037 1.0927919 0.9380331 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 349.1515640778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000744 0.001395 0.002437 Ang= -0.33 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) = 0.922192824999E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248909 0.000404611 0.000253177 2 6 0.000618486 -0.001458078 -0.002620410 3 6 -0.000182709 -0.000075521 -0.000015570 4 6 -0.000745148 0.000558687 -0.000520551 5 6 0.001749627 0.000301895 -0.005363229 6 6 -0.000109660 0.000161531 -0.000411451 7 1 -0.000112770 -0.000076669 0.000023823 8 1 -0.000023443 0.000072703 -0.000084605 9 1 0.000028446 -0.000175195 -0.000196312 10 6 -0.000250563 0.000036591 0.000032555 11 6 0.000452447 -0.000378569 0.000153016 12 1 0.000034694 0.000094513 0.000232376 13 1 -0.000120053 -0.000038485 0.000057670 14 1 0.000116853 0.000054761 0.000041338 15 8 -0.000076205 0.000000309 -0.000100607 16 8 -0.001393183 -0.001406140 0.006031495 17 16 -0.000290348 0.002108385 0.002501406 18 1 0.000050656 -0.000106272 0.000079757 19 1 0.000003965 -0.000079056 -0.000093877 ------------------------------------------------------------------- Cartesian Forces: Max 0.006031495 RMS 0.001289240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005795908 RMS 0.000726132 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 15 DE= -3.60D-05 DEPred=-3.29D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 5.0454D-01 1.3373D-01 Trust test= 1.09D+00 RLast= 4.46D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00739 0.00890 0.01192 0.01392 0.01657 Eigenvalues --- 0.01748 0.02123 0.02158 0.02196 0.02246 Eigenvalues --- 0.02657 0.03296 0.03863 0.04439 0.04761 Eigenvalues --- 0.11209 0.11913 0.15148 0.15334 0.15727 Eigenvalues --- 0.15904 0.15948 0.16021 0.16070 0.18622 Eigenvalues --- 0.19872 0.21428 0.23143 0.24859 0.24996 Eigenvalues --- 0.26369 0.31787 0.32676 0.32786 0.32981 Eigenvalues --- 0.34787 0.34869 0.34964 0.35016 0.37691 Eigenvalues --- 0.39410 0.40529 0.43889 0.45175 0.46102 Eigenvalues --- 0.50157 0.59596 0.74690 0.888151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-8.01932445D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13739 -0.08638 -0.05101 Iteration 1 RMS(Cart)= 0.00994698 RMS(Int)= 0.00002558 Iteration 2 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60616 0.00028 0.00003 0.00084 0.00088 2.60704 R2 2.68206 -0.00029 0.00007 -0.00060 -0.00053 2.68153 R3 2.06070 -0.00007 0.00006 -0.00003 0.00003 2.06073 R4 2.79439 0.00028 -0.00001 0.00106 0.00106 2.79545 R5 2.06046 0.00012 -0.00001 0.00020 0.00019 2.06065 R6 4.45849 0.00321 0.00000 0.00000 0.00000 4.45849 R7 2.80928 0.00028 -0.00019 0.00078 0.00059 2.80987 R8 2.53488 0.00029 -0.00022 -0.00088 -0.00110 2.53378 R9 2.80733 0.00041 -0.00018 0.00103 0.00085 2.80817 R10 2.53432 -0.00069 0.00006 -0.00238 -0.00232 2.53200 R11 2.61566 -0.00045 0.00035 -0.00033 0.00002 2.61568 R12 2.06208 0.00012 -0.00001 0.00018 0.00017 2.06224 R13 3.70392 0.00580 0.00000 0.00000 0.00000 3.70392 R14 2.05047 -0.00013 0.00005 -0.00027 -0.00022 2.05024 R15 2.04066 0.00009 0.00017 0.00044 0.00061 2.04127 R16 2.04092 -0.00012 -0.00017 -0.00102 -0.00118 2.03974 R17 2.04376 -0.00013 -0.00013 -0.00089 -0.00101 2.04275 R18 2.04217 -0.00007 0.00017 0.00006 0.00023 2.04240 R19 2.69021 0.00004 0.00005 -0.00017 -0.00012 2.69010 R20 2.76096 -0.00079 0.00063 -0.00186 -0.00123 2.75973 A1 2.09064 0.00008 -0.00013 0.00036 0.00023 2.09086 A2 2.10835 0.00001 -0.00002 0.00002 0.00000 2.10834 A3 2.07665 -0.00009 0.00014 -0.00014 0.00000 2.07666 A4 2.09297 0.00005 -0.00009 0.00049 0.00039 2.09336 A5 2.10915 -0.00001 -0.00004 -0.00056 -0.00060 2.10856 A6 2.03032 -0.00005 0.00008 -0.00037 -0.00028 2.03004 A7 2.01575 -0.00024 0.00016 -0.00024 -0.00011 2.01563 A8 2.11470 0.00010 -0.00002 0.00003 0.00002 2.11472 A9 2.15238 0.00014 -0.00011 0.00024 0.00014 2.15252 A10 2.01465 -0.00005 -0.00006 -0.00060 -0.00069 2.01396 A11 2.16195 0.00008 0.00009 0.00087 0.00097 2.16292 A12 2.10657 -0.00003 -0.00002 -0.00026 -0.00026 2.10630 A13 2.09988 0.00013 -0.00028 -0.00101 -0.00131 2.09856 A14 2.04175 0.00000 0.00020 0.00122 0.00143 2.04318 A15 1.59950 -0.00017 0.00044 0.00252 0.00296 1.60246 A16 2.11321 -0.00014 0.00021 0.00018 0.00040 2.11361 A17 1.65884 0.00028 0.00059 0.00336 0.00396 1.66280 A18 1.67505 -0.00010 -0.00156 -0.00748 -0.00904 1.66601 A19 2.06517 0.00001 -0.00002 -0.00061 -0.00064 2.06453 A20 2.09197 -0.00001 0.00009 0.00057 0.00066 2.09263 A21 2.11470 -0.00001 0.00002 0.00007 0.00009 2.11479 A22 2.15180 0.00008 -0.00009 -0.00010 -0.00020 2.15161 A23 2.15804 0.00003 0.00005 0.00066 0.00070 2.15874 A24 1.97333 -0.00010 0.00006 -0.00053 -0.00049 1.97284 A25 2.15480 0.00000 -0.00003 0.00032 0.00028 2.15508 A26 2.15426 0.00002 -0.00007 -0.00024 -0.00032 2.15394 A27 1.97412 -0.00002 0.00011 -0.00005 0.00005 1.97417 A28 2.09392 -0.00062 -0.00030 -0.00163 -0.00194 2.09198 A29 2.30010 -0.00013 -0.00046 -0.00104 -0.00150 2.29860 D1 0.45907 0.00002 0.00060 -0.00003 0.00057 0.45965 D2 -3.03163 -0.00002 0.00046 -0.00157 -0.00111 -3.03274 D3 -2.81552 0.00004 0.00049 0.00206 0.00255 -2.81298 D4 -0.02304 -0.00001 0.00034 0.00051 0.00086 -0.02218 D5 0.02631 0.00000 -0.00061 -0.00122 -0.00183 0.02448 D6 3.00850 -0.00007 0.00000 -0.00100 -0.00100 3.00750 D7 -2.98469 -0.00002 -0.00048 -0.00328 -0.00376 -2.98846 D8 -0.00251 -0.00009 0.00013 -0.00306 -0.00293 -0.00544 D9 -0.47186 0.00016 0.00048 0.00765 0.00813 -0.46372 D10 2.64200 0.00015 0.00132 0.00889 0.01021 2.65221 D11 3.00357 0.00020 0.00064 0.00917 0.00981 3.01338 D12 -0.16576 0.00019 0.00148 0.01041 0.01189 -0.15387 D13 0.03245 -0.00015 -0.00156 -0.01275 -0.01431 0.01814 D14 -3.11496 -0.00013 -0.00053 -0.01045 -0.01097 -3.12593 D15 -3.08074 -0.00014 -0.00241 -0.01401 -0.01643 -3.09717 D16 0.05503 -0.00012 -0.00139 -0.01171 -0.01309 0.04194 D17 0.02856 0.00006 -0.00084 -0.00158 -0.00242 0.02614 D18 -3.11944 -0.00003 -0.00036 0.00481 0.00445 -3.11499 D19 3.14020 0.00004 0.00007 -0.00025 -0.00018 3.14001 D20 -0.00781 -0.00004 0.00054 0.00614 0.00668 -0.00112 D21 0.43767 0.00017 0.00164 0.01217 0.01380 0.45148 D22 -2.95471 0.00013 0.00222 0.01387 0.01610 -2.93861 D23 -1.25209 -0.00006 0.00071 0.00687 0.00758 -1.24451 D24 -2.69830 0.00015 0.00064 0.00994 0.01058 -2.68772 D25 0.19250 0.00011 0.00122 0.01164 0.01287 0.20537 D26 1.89512 -0.00008 -0.00029 0.00464 0.00436 1.89948 D27 -0.00717 -0.00001 -0.00103 -0.00360 -0.00463 -0.01180 D28 3.12952 0.00007 -0.00170 0.00361 0.00191 3.13142 D29 3.12831 0.00001 0.00005 -0.00118 -0.00112 3.12719 D30 -0.01819 0.00009 -0.00062 0.00603 0.00541 -0.01278 D31 -0.48233 -0.00009 -0.00054 -0.00494 -0.00548 -0.48781 D32 2.82084 -0.00002 -0.00117 -0.00521 -0.00637 2.81446 D33 2.92043 -0.00008 -0.00115 -0.00685 -0.00800 2.91244 D34 -0.05958 0.00000 -0.00177 -0.00712 -0.00890 -0.06848 D35 1.17355 -0.00010 0.00029 -0.00014 0.00014 1.17369 D36 -1.80647 -0.00003 -0.00034 -0.00041 -0.00076 -1.80722 D37 0.98876 0.00003 0.00189 0.00116 0.00305 0.99181 D38 -1.11658 -0.00011 0.00208 0.00159 0.00366 -1.11291 D39 3.03688 0.00001 0.00202 0.00208 0.00409 3.04098 D40 -1.87065 0.00022 -0.00318 0.00690 0.00372 -1.86693 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.033542 0.001800 NO RMS Displacement 0.009949 0.001200 NO Predicted change in Energy=-1.529895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.413478 -0.934314 -0.505795 2 6 0 2.142622 -1.448787 -0.352507 3 6 0 0.979891 -0.721707 -0.907215 4 6 0 1.150623 0.749070 -1.043592 5 6 0 2.474815 1.278305 -0.625636 6 6 0 3.593849 0.464472 -0.662112 7 1 0 -0.253088 -2.441203 -1.184923 8 1 0 4.291351 -1.570358 -0.387655 9 1 0 1.990875 -2.505577 -0.130592 10 6 0 -0.130516 -1.372486 -1.283087 11 6 0 0.201401 1.572105 -1.509278 12 1 0 2.568269 2.361144 -0.527413 13 1 0 4.594121 0.884631 -0.657527 14 1 0 -0.771722 1.234768 -1.837519 15 8 0 0.480415 -0.954653 2.123245 16 8 0 2.077320 0.953236 1.265937 17 16 0 1.721581 -0.390521 1.713708 18 1 0 -0.992429 -0.886332 -1.714160 19 1 0 0.331327 2.641515 -1.596413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379585 0.000000 3 C 2.475618 1.479287 0.000000 4 C 2.871153 2.508433 1.486920 0.000000 5 C 2.406478 2.760794 2.512794 1.486022 0.000000 6 C 1.419004 2.421255 2.880950 2.489152 1.384158 7 H 4.021894 2.723460 2.134017 3.488298 4.646397 8 H 1.090491 2.152452 3.457733 3.959062 3.386934 9 H 2.152544 1.090449 2.192584 3.483148 3.846691 10 C 3.654595 2.457429 1.340819 2.489914 3.774478 11 C 4.196017 3.772566 2.496017 1.339878 2.456736 12 H 3.402189 3.837622 3.488719 2.207927 1.091293 13 H 2.173822 3.398195 3.962995 3.467723 2.155796 14 H 4.898398 4.230854 2.785930 2.135798 3.465625 15 O 3.938925 3.022657 3.080168 3.657965 4.064490 16 O 2.913280 2.897126 2.955060 2.496873 1.960030 17 S 2.843311 2.359332 2.743908 3.037658 2.970669 18 H 4.568858 3.463958 2.137360 2.777926 4.229931 19 H 4.845168 4.643130 3.493836 2.134995 2.719428 6 7 8 9 10 6 C 0.000000 7 H 4.849248 0.000000 8 H 2.168495 4.695309 0.000000 9 H 3.416612 2.480146 2.496579 0.000000 10 C 4.198919 1.080193 4.515956 2.666915 0.000000 11 C 3.667867 4.051964 5.278334 4.661597 2.971859 12 H 2.160399 5.608468 4.294793 4.916892 4.668455 13 H 1.084942 5.902098 2.488267 4.306747 5.273338 14 H 4.586191 3.769300 5.967038 4.953354 2.741589 15 O 4.411985 3.700248 4.605100 3.125163 3.485817 16 O 2.501225 4.791632 3.742302 3.731107 4.096467 17 S 3.143394 4.062841 3.522990 2.819118 3.657225 18 H 4.895449 1.801206 5.490523 3.745630 1.079382 19 H 4.031933 5.132727 5.906162 5.603150 4.052613 11 12 13 14 15 11 C 0.000000 12 H 2.681176 0.000000 13 H 4.527040 2.510199 0.000000 14 H 1.080975 3.760404 5.505202 0.000000 15 O 4.433688 4.730712 5.295115 4.695643 0.000000 16 O 3.406449 2.332239 3.168392 4.222291 2.631564 17 S 4.068230 3.648447 3.937036 4.633502 1.423538 18 H 2.740642 4.963168 5.955026 2.136116 4.110915 19 H 1.080791 2.495050 4.705270 1.803826 5.175954 16 17 18 19 16 O 0.000000 17 S 1.460388 0.000000 18 H 4.657075 4.400223 0.000000 19 H 3.753907 4.699250 3.769867 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 -0.210259 1.288715 1.586009 2 6 0 -0.242044 -0.086326 1.478739 3 6 0 0.793170 -0.789476 0.689942 4 6 0 1.414117 0.004727 -0.403035 5 6 0 0.923954 1.401509 -0.533419 6 6 0 0.400121 2.061780 0.564549 7 1 0 0.700732 -2.624029 1.776173 8 1 0 -0.752626 1.799334 2.382423 9 1 0 -0.793195 -0.690259 2.200249 10 6 0 1.151438 -2.048327 0.981032 11 6 0 2.354680 -0.469879 -1.230904 12 1 0 1.209522 1.945821 -1.435137 13 1 0 0.317800 3.143442 0.582692 14 1 0 2.752761 -1.472953 -1.168624 15 8 0 -1.908264 -1.512950 -0.600902 16 8 0 -0.808049 0.795413 -1.222282 17 16 0 -1.620437 -0.128649 -0.435599 18 1 0 1.917440 -2.591142 0.448436 19 1 0 2.793992 0.112116 -2.028648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874755 1.0945393 0.9378438 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 349.2066962294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000166 0.001939 0.004808 Ang= -0.59 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) = 0.920744429010E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142672 0.000114779 0.000137817 2 6 0.000763523 -0.001095389 -0.002841352 3 6 0.000729141 0.000213725 0.000307098 4 6 0.000390280 -0.000326963 0.000644808 5 6 0.001606392 0.000454822 -0.005197340 6 6 -0.000205441 0.000221285 -0.000299357 7 1 -0.000155687 0.000029411 0.000138934 8 1 -0.000059997 0.000070546 0.000018903 9 1 0.000013099 -0.000053794 -0.000105245 10 6 -0.000394806 -0.000639311 -0.000590897 11 6 -0.000146890 0.000515242 -0.000721410 12 1 0.000007614 0.000090528 -0.000136297 13 1 -0.000067802 -0.000040004 0.000152178 14 1 -0.000222297 0.000011314 0.000030132 15 8 -0.000231052 -0.000090018 0.000162988 16 8 -0.001057759 -0.000973141 0.005506664 17 16 -0.000417564 0.001439574 0.002582210 18 1 -0.000296890 0.000086800 0.000169132 19 1 -0.000111193 -0.000029403 0.000041035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506664 RMS 0.001218729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005643027 RMS 0.000714091 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 15 16 DE= -1.45D-05 DEPred=-1.53D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 5.0454D-01 1.5124D-01 Trust test= 9.47D-01 RLast= 5.04D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00350 0.00888 0.01191 0.01447 0.01709 Eigenvalues --- 0.01864 0.02133 0.02156 0.02228 0.02377 Eigenvalues --- 0.03254 0.03395 0.04251 0.04443 0.04734 Eigenvalues --- 0.11164 0.11977 0.15133 0.15419 0.15735 Eigenvalues --- 0.15892 0.15918 0.16019 0.16072 0.18797 Eigenvalues --- 0.20022 0.21430 0.23119 0.24902 0.24995 Eigenvalues --- 0.26581 0.32084 0.32734 0.32801 0.32975 Eigenvalues --- 0.34772 0.34921 0.34963 0.35016 0.38169 Eigenvalues --- 0.39409 0.40586 0.43867 0.45223 0.46105 Eigenvalues --- 0.50570 0.70807 0.74977 0.891941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.92628165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88922 0.39267 -0.20615 -0.07574 Iteration 1 RMS(Cart)= 0.00979027 RMS(Int)= 0.00002801 Iteration 2 RMS(Cart)= 0.00004090 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60704 -0.00020 0.00002 0.00047 0.00049 2.60753 R2 2.68153 -0.00026 0.00020 -0.00087 -0.00067 2.68086 R3 2.06073 -0.00009 0.00010 -0.00023 -0.00013 2.06060 R4 2.79545 -0.00009 -0.00013 0.00031 0.00018 2.79563 R5 2.06065 0.00003 -0.00003 0.00005 0.00002 2.06067 R6 4.45849 0.00323 0.00000 0.00000 0.00000 4.45849 R7 2.80987 0.00011 -0.00043 0.00038 -0.00006 2.80982 R8 2.53378 0.00103 -0.00057 0.00183 0.00126 2.53504 R9 2.80817 0.00014 -0.00038 0.00052 0.00014 2.80831 R10 2.53200 0.00087 0.00037 0.00113 0.00150 2.53351 R11 2.61568 -0.00051 0.00067 -0.00096 -0.00030 2.61538 R12 2.06224 0.00008 -0.00002 0.00014 0.00012 2.06237 R13 3.70392 0.00564 0.00000 0.00000 0.00000 3.70392 R14 2.05024 -0.00008 0.00012 -0.00026 -0.00014 2.05011 R15 2.04127 0.00000 0.00024 0.00022 0.00046 2.04173 R16 2.03974 0.00021 -0.00021 0.00002 -0.00018 2.03955 R17 2.04275 0.00019 -0.00013 0.00003 -0.00010 2.04264 R18 2.04240 -0.00005 0.00029 -0.00007 0.00022 2.04262 R19 2.69010 0.00028 0.00011 0.00012 0.00024 2.69033 R20 2.75973 0.00008 0.00134 -0.00048 0.00086 2.76059 A1 2.09086 0.00006 -0.00022 0.00077 0.00054 2.09141 A2 2.10834 -0.00001 -0.00004 -0.00012 -0.00016 2.10819 A3 2.07666 -0.00005 0.00023 -0.00041 -0.00018 2.07647 A4 2.09336 0.00016 -0.00021 0.00060 0.00038 2.09374 A5 2.10856 -0.00007 0.00000 -0.00033 -0.00032 2.10824 A6 2.03004 -0.00009 0.00019 -0.00015 0.00005 2.03008 A7 2.01563 -0.00022 0.00033 -0.00040 -0.00010 2.01554 A8 2.11472 0.00013 -0.00005 0.00026 0.00022 2.11494 A9 2.15252 0.00010 -0.00025 0.00017 -0.00007 2.15246 A10 2.01396 -0.00008 -0.00002 -0.00020 -0.00026 2.01370 A11 2.16292 0.00003 0.00002 0.00037 0.00040 2.16333 A12 2.10630 0.00005 0.00001 -0.00018 -0.00015 2.10615 A13 2.09856 0.00016 -0.00040 -0.00080 -0.00122 2.09734 A14 2.04318 -0.00007 0.00020 0.00076 0.00097 2.04415 A15 1.60246 -0.00004 0.00055 0.00328 0.00383 1.60629 A16 2.11361 -0.00010 0.00038 0.00034 0.00073 2.11434 A17 1.66280 -0.00010 0.00061 0.00111 0.00171 1.66451 A18 1.66601 0.00017 -0.00193 -0.00553 -0.00746 1.65855 A19 2.06453 -0.00007 0.00002 -0.00074 -0.00073 2.06380 A20 2.09263 0.00001 0.00008 0.00025 0.00034 2.09297 A21 2.11479 0.00004 0.00004 0.00016 0.00021 2.11500 A22 2.15161 0.00009 -0.00013 0.00051 0.00036 2.15197 A23 2.15874 0.00001 -0.00008 -0.00044 -0.00054 2.15820 A24 1.97284 -0.00009 0.00023 -0.00007 0.00013 1.97297 A25 2.15508 0.00002 -0.00015 -0.00029 -0.00044 2.15464 A26 2.15394 0.00008 -0.00006 0.00034 0.00028 2.15422 A27 1.97417 -0.00010 0.00021 -0.00006 0.00015 1.97432 A28 2.09198 -0.00013 -0.00038 -0.00122 -0.00162 2.09036 A29 2.29860 0.00000 -0.00065 -0.00019 -0.00084 2.29776 D1 0.45965 0.00000 0.00090 -0.00249 -0.00159 0.45805 D2 -3.03274 0.00000 0.00087 -0.00211 -0.00124 -3.03399 D3 -2.81298 -0.00002 0.00063 -0.00040 0.00023 -2.81275 D4 -0.02218 -0.00002 0.00060 -0.00002 0.00057 -0.02161 D5 0.02448 0.00004 -0.00086 0.00143 0.00057 0.02505 D6 3.00750 -0.00006 0.00016 -0.00085 -0.00069 3.00682 D7 -2.98846 0.00005 -0.00057 -0.00064 -0.00121 -2.98967 D8 -0.00544 -0.00004 0.00045 -0.00292 -0.00247 -0.00791 D9 -0.46372 0.00006 0.00019 0.00711 0.00730 -0.45642 D10 2.65221 0.00011 0.00143 0.00842 0.00985 2.66206 D11 3.01338 0.00006 0.00025 0.00679 0.00705 3.02043 D12 -0.15387 0.00011 0.00149 0.00809 0.00959 -0.14428 D13 0.01814 -0.00002 -0.00144 -0.00957 -0.01101 0.00713 D14 -3.12593 -0.00008 0.00014 -0.01393 -0.01379 -3.13972 D15 -3.09717 -0.00006 -0.00272 -0.01090 -0.01362 -3.11079 D16 0.04194 -0.00013 -0.00114 -0.01526 -0.01640 0.02554 D17 0.02614 0.00014 -0.00092 0.00422 0.00330 0.02945 D18 -3.11499 -0.00026 -0.00172 -0.00665 -0.00837 -3.12336 D19 3.14001 0.00018 0.00043 0.00562 0.00605 -3.13712 D20 -0.00112 -0.00022 -0.00037 -0.00525 -0.00562 -0.00674 D21 0.45148 0.00003 0.00157 0.00907 0.01064 0.46211 D22 -2.93861 -0.00001 0.00245 0.01039 0.01284 -2.92577 D23 -1.24451 0.00015 0.00058 0.00593 0.00652 -1.23799 D24 -2.68772 0.00009 0.00004 0.01328 0.01331 -2.67441 D25 0.20537 0.00005 0.00092 0.01460 0.01552 0.22089 D26 1.89948 0.00021 -0.00096 0.01014 0.00919 1.90867 D27 -0.01180 0.00013 -0.00150 0.00441 0.00290 -0.00889 D28 3.13142 -0.00003 -0.00419 0.00174 -0.00245 3.12898 D29 3.12719 0.00006 0.00016 -0.00018 -0.00001 3.12718 D30 -0.01278 -0.00010 -0.00252 -0.00284 -0.00536 -0.01814 D31 -0.48781 -0.00003 -0.00042 -0.00469 -0.00510 -0.49291 D32 2.81446 0.00007 -0.00146 -0.00239 -0.00384 2.81062 D33 2.91244 0.00001 -0.00130 -0.00612 -0.00742 2.90502 D34 -0.06848 0.00011 -0.00234 -0.00381 -0.00615 -0.07463 D35 1.17369 -0.00011 0.00053 -0.00033 0.00020 1.17389 D36 -1.80722 -0.00001 -0.00051 0.00198 0.00146 -1.80576 D37 0.99181 0.00000 0.00303 -0.00063 0.00241 0.99422 D38 -1.11291 -0.00015 0.00333 -0.00033 0.00299 -1.10992 D39 3.04098 -0.00006 0.00315 0.00007 0.00321 3.04419 D40 -1.86693 -0.00017 -0.00559 -0.00574 -0.01133 -1.87827 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.038469 0.001800 NO RMS Displacement 0.009795 0.001200 NO Predicted change in Energy=-1.241129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.414247 -0.931692 -0.508289 2 6 0 2.143904 -1.448732 -0.357056 3 6 0 0.979606 -0.721010 -0.907878 4 6 0 1.151419 0.749404 -1.046478 5 6 0 2.472946 1.279157 -0.620560 6 6 0 3.593207 0.467421 -0.660033 7 1 0 -0.260628 -2.438768 -1.171500 8 1 0 4.292869 -1.567211 -0.393557 9 1 0 1.994031 -2.506758 -0.139755 10 6 0 -0.134735 -1.370804 -1.276119 11 6 0 0.206363 1.571957 -1.523638 12 1 0 2.563596 2.361298 -0.511862 13 1 0 4.592808 0.888960 -0.653130 14 1 0 -0.764402 1.233887 -1.857876 15 8 0 0.485627 -0.964443 2.129734 16 8 0 2.074042 0.949437 1.269911 17 16 0 1.723328 -0.397701 1.712943 18 1 0 -1.000343 -0.882619 -1.697133 19 1 0 0.336299 2.641526 -1.610258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379845 0.000000 3 C 2.476193 1.479383 0.000000 4 C 2.869864 2.508412 1.486891 0.000000 5 C 2.405515 2.760269 2.512624 1.486095 0.000000 6 C 1.418650 2.421552 2.881788 2.488209 1.384001 7 H 4.026888 2.724933 2.135034 3.489118 4.647465 8 H 1.090424 2.152538 3.458076 3.957489 3.386068 9 H 2.152594 1.090459 2.192708 3.483494 3.846256 10 C 3.657547 2.458240 1.341488 2.490423 3.775189 11 C 4.194009 3.773532 2.496950 1.340674 2.457373 12 H 3.401088 3.836201 3.488047 2.208679 1.091358 13 H 2.173651 3.398469 3.963852 3.466606 2.155720 14 H 4.896143 4.231684 2.786697 2.136225 3.466038 15 O 3.941707 3.027961 3.087129 3.669996 4.067836 16 O 2.914926 2.898814 2.954818 2.501381 1.960030 17 S 2.842221 2.359332 2.743420 3.042586 2.969682 18 H 4.572128 3.464474 2.137578 2.777936 4.230369 19 H 4.843138 4.644153 3.494828 2.135976 2.720443 6 7 8 9 10 6 C 0.000000 7 H 4.853821 0.000000 8 H 2.168009 4.700972 0.000000 9 H 3.416693 2.480444 2.496361 0.000000 10 C 4.201926 1.080436 4.518978 2.667088 0.000000 11 C 3.665587 4.053147 5.275508 4.663347 2.972786 12 H 2.160746 5.608208 4.293898 4.915367 4.668368 13 H 1.084870 5.907479 2.487994 4.306749 5.276770 14 H 4.583781 3.770053 5.963754 4.955130 2.742141 15 O 4.414758 3.691704 4.607105 3.131230 3.485659 16 O 2.502975 4.784465 3.744841 3.733477 4.092002 17 S 3.142593 4.052412 3.522447 2.820264 3.651550 18 H 4.898865 1.801408 5.494184 3.745601 1.079284 19 H 4.029530 5.134025 5.903242 5.604933 4.053678 11 12 13 14 15 11 C 0.000000 12 H 2.683896 0.000000 13 H 4.523844 2.511063 0.000000 14 H 1.080921 3.762762 5.501825 0.000000 15 O 4.456281 4.728270 5.296071 4.721891 0.000000 16 O 3.417553 2.325453 3.169531 4.233287 2.631595 17 S 4.081199 3.642510 3.935442 4.647755 1.423663 18 H 2.740653 4.962814 5.959175 2.135674 4.106058 19 H 1.080909 2.499171 4.701643 1.803968 5.197388 16 17 18 19 16 O 0.000000 17 S 1.460842 0.000000 18 H 4.648830 4.391144 0.000000 19 H 3.765407 4.712156 3.770113 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 -0.199643 1.289139 1.585956 2 6 0 -0.241814 -0.085884 1.478696 3 6 0 0.786598 -0.797194 0.688138 4 6 0 1.418523 -0.004822 -0.399824 5 6 0 0.933950 1.393712 -0.533133 6 6 0 0.416051 2.058019 0.565018 7 1 0 0.665735 -2.639820 1.759815 8 1 0 -0.736663 1.803543 2.383466 9 1 0 -0.796521 -0.685432 2.201152 10 6 0 1.128018 -2.063129 0.971738 11 6 0 2.366417 -0.481282 -1.219513 12 1 0 1.217256 1.934302 -1.437877 13 1 0 0.341264 3.140159 0.583009 14 1 0 2.760580 -1.485667 -1.154436 15 8 0 -1.929056 -1.495151 -0.603544 16 8 0 -0.801702 0.800386 -1.223927 17 16 0 -1.621856 -0.115320 -0.434694 18 1 0 1.883346 -2.614064 0.432476 19 1 0 2.812170 0.098867 -2.015185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2897279 1.0924138 0.9351906 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 349.1189786310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000802 0.000703 0.004152 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.919913407051E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286982 -0.000262873 -0.000126048 2 6 0.000786145 -0.000909417 -0.002954941 3 6 0.000190683 -0.000191284 0.000148987 4 6 -0.000212959 0.000265763 0.000258447 5 6 0.001268868 0.000797540 -0.004975824 6 6 -0.000076792 0.000280905 -0.000126998 7 1 0.000020726 0.000157050 -0.000124182 8 1 -0.000036030 0.000024705 0.000084524 9 1 0.000003679 -0.000011770 -0.000065968 10 6 -0.000005154 -0.000234147 0.000355707 11 6 0.000443829 -0.000049805 0.000082291 12 1 0.000018248 0.000109285 -0.000450142 13 1 -0.000023488 -0.000024803 0.000170508 14 1 -0.000157266 -0.000008521 -0.000104273 15 8 -0.000090707 -0.000087935 -0.000057077 16 8 -0.001116063 -0.001435057 0.005303933 17 16 -0.000498377 0.001702736 0.002773078 18 1 -0.000206433 0.000048139 -0.000128696 19 1 -0.000021926 -0.000170511 -0.000063327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005303933 RMS 0.001190894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005528014 RMS 0.000684203 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 15 16 17 DE= -8.31D-06 DEPred=-1.24D-05 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 5.0454D-01 1.4889D-01 Trust test= 6.70D-01 RLast= 4.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00302 0.00907 0.01188 0.01426 0.01695 Eigenvalues --- 0.01874 0.02113 0.02186 0.02283 0.02411 Eigenvalues --- 0.03155 0.03806 0.04429 0.04613 0.05326 Eigenvalues --- 0.11939 0.11986 0.15144 0.15557 0.15737 Eigenvalues --- 0.15879 0.15921 0.16007 0.16071 0.18775 Eigenvalues --- 0.20126 0.21580 0.23161 0.24896 0.24995 Eigenvalues --- 0.26699 0.32395 0.32767 0.32942 0.33294 Eigenvalues --- 0.34725 0.34914 0.34972 0.35009 0.38286 Eigenvalues --- 0.39425 0.40876 0.44342 0.45249 0.47216 Eigenvalues --- 0.49485 0.73229 0.74560 0.890331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.21480297D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91737 0.21285 -0.22507 0.04470 0.05014 Iteration 1 RMS(Cart)= 0.00537570 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60753 -0.00036 0.00008 -0.00059 -0.00051 2.60702 R2 2.68086 0.00001 -0.00006 0.00009 0.00003 2.68089 R3 2.06060 -0.00003 -0.00003 -0.00006 -0.00009 2.06051 R4 2.79563 -0.00026 0.00013 -0.00032 -0.00019 2.79544 R5 2.06067 0.00000 0.00004 0.00004 0.00007 2.06074 R6 4.45849 0.00313 0.00000 0.00000 0.00000 4.45849 R7 2.80982 -0.00002 0.00022 -0.00014 0.00007 2.80989 R8 2.53504 0.00014 -0.00022 0.00005 -0.00017 2.53487 R9 2.80831 -0.00007 0.00026 -0.00005 0.00021 2.80853 R10 2.53351 -0.00030 -0.00047 -0.00032 -0.00079 2.53272 R11 2.61538 -0.00025 -0.00025 -0.00010 -0.00035 2.61503 R12 2.06237 0.00007 0.00003 0.00024 0.00027 2.06264 R13 3.70392 0.00553 0.00000 0.00000 0.00000 3.70392 R14 2.05011 -0.00003 -0.00006 -0.00004 -0.00009 2.05002 R15 2.04173 -0.00017 -0.00010 -0.00013 -0.00023 2.04149 R16 2.03955 0.00024 -0.00002 0.00030 0.00028 2.03983 R17 2.04264 0.00018 -0.00003 0.00025 0.00022 2.04287 R18 2.04262 -0.00017 -0.00013 -0.00019 -0.00032 2.04231 R19 2.69033 0.00010 -0.00008 0.00019 0.00012 2.69045 R20 2.76059 -0.00021 -0.00072 0.00036 -0.00036 2.76023 A1 2.09141 -0.00003 0.00011 -0.00008 0.00003 2.09143 A2 2.10819 -0.00001 0.00003 -0.00025 -0.00022 2.10797 A3 2.07647 0.00003 -0.00011 0.00006 -0.00004 2.07643 A4 2.09374 0.00023 0.00009 0.00108 0.00117 2.09491 A5 2.10824 -0.00010 -0.00002 -0.00044 -0.00046 2.10778 A6 2.03008 -0.00012 -0.00010 -0.00041 -0.00051 2.02957 A7 2.01554 -0.00013 -0.00011 -0.00030 -0.00042 2.01512 A8 2.11494 0.00007 0.00000 0.00030 0.00030 2.11524 A9 2.15246 0.00006 0.00010 0.00003 0.00013 2.15259 A10 2.01370 -0.00003 -0.00001 -0.00014 -0.00016 2.01354 A11 2.16333 0.00001 0.00001 0.00014 0.00015 2.16348 A12 2.10615 0.00002 0.00000 -0.00001 -0.00001 2.10614 A13 2.09734 0.00011 0.00015 -0.00001 0.00013 2.09748 A14 2.04415 -0.00008 -0.00006 -0.00053 -0.00058 2.04356 A15 1.60629 -0.00028 -0.00025 0.00042 0.00017 1.60645 A16 2.11434 -0.00005 -0.00016 0.00014 -0.00002 2.11432 A17 1.66451 -0.00001 -0.00013 0.00063 0.00051 1.66502 A18 1.65855 0.00034 0.00066 0.00054 0.00119 1.65974 A19 2.06380 -0.00009 -0.00001 -0.00044 -0.00045 2.06336 A20 2.09297 0.00002 -0.00002 0.00008 0.00006 2.09303 A21 2.11500 0.00006 -0.00001 0.00025 0.00024 2.11524 A22 2.15197 0.00001 0.00003 0.00013 0.00016 2.15213 A23 2.15820 0.00006 0.00005 0.00023 0.00029 2.15848 A24 1.97297 -0.00007 -0.00009 -0.00036 -0.00044 1.97254 A25 2.15464 0.00005 0.00007 0.00017 0.00024 2.15489 A26 2.15422 0.00000 0.00001 0.00014 0.00015 2.15437 A27 1.97432 -0.00006 -0.00008 -0.00031 -0.00039 1.97393 A28 2.09036 -0.00004 0.00010 0.00017 0.00028 2.09063 A29 2.29776 0.00008 0.00026 0.00000 0.00025 2.29802 D1 0.45805 0.00001 -0.00035 0.00002 -0.00033 0.45772 D2 -3.03399 0.00004 -0.00046 0.00070 0.00024 -3.03375 D3 -2.81275 -0.00008 -0.00007 -0.00236 -0.00243 -2.81518 D4 -0.02161 -0.00005 -0.00018 -0.00168 -0.00186 -0.02347 D5 0.02505 -0.00007 0.00023 -0.00218 -0.00196 0.02310 D6 3.00682 -0.00010 -0.00005 -0.00291 -0.00296 3.00386 D7 -2.98967 0.00003 -0.00006 0.00017 0.00012 -2.98955 D8 -0.00791 -0.00001 -0.00034 -0.00055 -0.00088 -0.00879 D9 -0.45642 0.00008 0.00018 0.00454 0.00472 -0.45171 D10 2.66206 0.00006 -0.00046 0.00581 0.00535 2.66741 D11 3.02043 0.00005 0.00026 0.00391 0.00418 3.02461 D12 -0.14428 0.00003 -0.00038 0.00519 0.00481 -0.13947 D13 0.00713 -0.00009 0.00021 -0.00651 -0.00630 0.00083 D14 -3.13972 -0.00014 0.00008 -0.00859 -0.00851 3.13496 D15 -3.11079 -0.00006 0.00087 -0.00782 -0.00695 -3.11774 D16 0.02554 -0.00011 0.00074 -0.00990 -0.00916 0.01638 D17 0.02945 -0.00007 0.00027 -0.00375 -0.00349 0.02596 D18 -3.12336 0.00005 0.00128 -0.00375 -0.00248 -3.12584 D19 -3.13712 -0.00010 -0.00043 -0.00238 -0.00281 -3.13993 D20 -0.00674 0.00001 0.00058 -0.00238 -0.00180 -0.00855 D21 0.46211 -0.00001 -0.00034 0.00457 0.00423 0.46634 D22 -2.92577 -0.00008 -0.00066 0.00282 0.00215 -2.92362 D23 -1.23799 0.00015 -0.00006 0.00359 0.00352 -1.23447 D24 -2.67441 0.00004 -0.00022 0.00657 0.00636 -2.66805 D25 0.22089 -0.00003 -0.00054 0.00482 0.00428 0.22517 D26 1.90867 0.00020 0.00006 0.00559 0.00565 1.91433 D27 -0.00889 0.00000 -0.00008 -0.00076 -0.00084 -0.00973 D28 3.12898 0.00009 0.00137 -0.00046 0.00091 3.12989 D29 3.12718 -0.00006 -0.00022 -0.00295 -0.00316 3.12402 D30 -0.01814 0.00003 0.00123 -0.00264 -0.00141 -0.01955 D31 -0.49291 0.00011 0.00013 0.00001 0.00014 -0.49277 D32 2.81062 0.00015 0.00042 0.00076 0.00117 2.81180 D33 2.90502 0.00018 0.00045 0.00193 0.00238 2.90740 D34 -0.07463 0.00022 0.00074 0.00268 0.00341 -0.07122 D35 1.17389 -0.00020 -0.00022 0.00087 0.00066 1.17455 D36 -1.80576 -0.00017 0.00007 0.00162 0.00169 -1.80407 D37 0.99422 0.00003 -0.00137 0.00120 -0.00017 0.99405 D38 -1.10992 -0.00005 -0.00148 0.00110 -0.00038 -1.11030 D39 3.04419 -0.00006 -0.00140 0.00077 -0.00064 3.04356 D40 -1.87827 0.00019 0.00431 -0.00113 0.00318 -1.87509 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.024241 0.001800 NO RMS Displacement 0.005376 0.001200 NO Predicted change in Energy=-4.992648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.415105 -0.930321 -0.510723 2 6 0 2.145359 -1.448106 -0.359500 3 6 0 0.979177 -0.720362 -0.906020 4 6 0 1.151628 0.749859 -1.046273 5 6 0 2.472536 1.279721 -0.618181 6 6 0 3.593459 0.469273 -0.658847 7 1 0 -0.262710 -2.437503 -1.165052 8 1 0 4.293951 -1.565587 -0.396760 9 1 0 1.996587 -2.506838 -0.144702 10 6 0 -0.137319 -1.369494 -1.268526 11 6 0 0.209077 1.571554 -1.528666 12 1 0 2.562173 2.362029 -0.508872 13 1 0 4.592711 0.891462 -0.649167 14 1 0 -0.760181 1.233231 -1.867371 15 8 0 0.483810 -0.970487 2.124112 16 8 0 2.072453 0.946432 1.271414 17 16 0 1.722091 -0.401354 1.712118 18 1 0 -1.005417 -0.880913 -1.684306 19 1 0 0.339694 2.640713 -1.617212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379574 0.000000 3 C 2.476709 1.479282 0.000000 4 C 2.869347 2.508029 1.486930 0.000000 5 C 2.405051 2.759529 2.512629 1.486209 0.000000 6 C 1.418667 2.421352 2.882846 2.488246 1.383816 7 H 4.028159 2.725182 2.134937 3.489089 4.647408 8 H 1.090375 2.152124 3.458536 3.956937 3.385610 9 H 2.152108 1.090498 2.192310 3.483226 3.845613 10 C 3.658805 2.458277 1.341397 2.490469 3.775266 11 C 4.192160 3.772862 2.496722 1.340257 2.457112 12 H 3.401039 3.835776 3.487798 2.208513 1.091501 13 H 2.173664 3.398090 3.965044 3.466813 2.155654 14 H 4.894330 4.231477 2.786770 2.136085 3.465991 15 O 3.941632 3.026085 3.080528 3.668367 4.066773 16 O 2.915636 2.898105 2.952063 2.501646 1.960031 17 S 2.843788 2.359332 2.740133 3.042933 2.969760 18 H 4.573921 3.464708 2.137784 2.778371 4.230972 19 H 4.840946 4.643350 3.494504 2.135541 2.720180 6 7 8 9 10 6 C 0.000000 7 H 4.855475 0.000000 8 H 2.167956 4.702517 0.000000 9 H 3.416370 2.479989 2.495469 0.000000 10 C 4.203746 1.080312 4.520462 2.666475 0.000000 11 C 3.664104 4.053065 5.273429 4.663028 2.972780 12 H 2.160687 5.607677 4.293925 4.915117 4.667825 13 H 1.084822 5.909590 2.487982 4.306133 5.279082 14 H 4.582395 3.770281 5.961570 4.955348 2.742398 15 O 4.414487 3.678047 4.607180 3.129917 3.472031 16 O 2.503408 4.779160 3.745410 3.733124 4.086306 17 S 3.143484 4.045175 3.523814 2.820672 3.644027 18 H 4.901452 1.801169 5.496348 3.745135 1.079434 19 H 4.027480 5.133772 5.900729 5.604539 4.053502 11 12 13 14 15 11 C 0.000000 12 H 2.683634 0.000000 13 H 4.522421 2.511043 0.000000 14 H 1.081038 3.762677 5.500388 0.000000 15 O 4.458727 4.728410 5.295375 4.726079 0.000000 16 O 3.421023 2.326620 3.169125 4.237692 2.631627 17 S 4.084637 3.643463 3.935416 4.652556 1.423724 18 H 2.741133 4.962461 5.962538 2.136178 4.090216 19 H 1.080741 2.499098 4.699483 1.803693 5.201831 16 17 18 19 16 O 0.000000 17 S 1.460651 0.000000 18 H 4.642063 4.382347 0.000000 19 H 3.770571 4.716951 3.770368 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 -0.192558 1.293447 1.584254 2 6 0 -0.244714 -0.081063 1.478287 3 6 0 0.777466 -0.801989 0.688548 4 6 0 1.419624 -0.014109 -0.396735 5 6 0 0.943761 1.387214 -0.533352 6 6 0 0.428780 2.056921 0.562656 7 1 0 0.636582 -2.644645 1.757531 8 1 0 -0.727512 1.812402 2.380136 9 1 0 -0.804149 -0.675477 2.201397 10 6 0 1.104467 -2.072133 0.969884 11 6 0 2.370353 -0.495629 -1.209471 12 1 0 1.233405 1.924475 -1.438245 13 1 0 0.359558 3.139423 0.578096 14 1 0 2.760666 -1.501355 -1.140083 15 8 0 -1.934738 -1.484730 -0.602753 16 8 0 -0.794336 0.803549 -1.226226 17 16 0 -1.621658 -0.105735 -0.437402 18 1 0 1.853409 -2.631038 0.429617 19 1 0 2.824090 0.081463 -2.002622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903806 1.0937029 0.9349865 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 349.1597430142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000451 0.001167 0.003364 Ang= 0.41 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) = 0.919097064542E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106829 -0.000187585 0.000059993 2 6 0.000596317 -0.001176868 -0.003007515 3 6 0.000273432 -0.000072225 0.000086990 4 6 0.000136349 -0.000057016 0.000377137 5 6 0.001164483 0.001049369 -0.005073243 6 6 -0.000073608 0.000232158 -0.000064182 7 1 -0.000004851 0.000094180 -0.000034044 8 1 0.000009480 -0.000001737 0.000018120 9 1 0.000000520 -0.000037725 -0.000042846 10 6 -0.000118292 -0.000231448 0.000173685 11 6 0.000074736 0.000170186 -0.000179885 12 1 0.000014167 0.000042688 -0.000358847 13 1 -0.000004031 -0.000017436 0.000109089 14 1 -0.000141827 -0.000003300 -0.000026642 15 8 -0.000047256 -0.000048130 0.000018646 16 8 -0.001079745 -0.001294018 0.005301171 17 16 -0.000535959 0.001554522 0.002798643 18 1 -0.000133487 0.000047658 -0.000109480 19 1 -0.000023599 -0.000063274 -0.000046790 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301171 RMS 0.001193630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005517721 RMS 0.000683595 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 15 16 17 18 DE= -8.16D-06 DEPred=-4.99D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1423D-02 Trust test= 1.64D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.01021 0.01187 0.01342 0.01612 Eigenvalues --- 0.01874 0.01945 0.02166 0.02272 0.02451 Eigenvalues --- 0.02899 0.03601 0.04414 0.04505 0.05036 Eigenvalues --- 0.11377 0.12035 0.15163 0.15400 0.15710 Eigenvalues --- 0.15920 0.15976 0.16022 0.16067 0.18628 Eigenvalues --- 0.20778 0.21704 0.23152 0.24896 0.24996 Eigenvalues --- 0.27827 0.31978 0.32702 0.32811 0.33002 Eigenvalues --- 0.34728 0.34928 0.34999 0.35056 0.38881 Eigenvalues --- 0.39843 0.40803 0.44173 0.46300 0.47287 Eigenvalues --- 0.49791 0.72630 0.76980 0.888891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.41010201D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29017 -0.99759 -0.35405 -0.04760 0.10908 Iteration 1 RMS(Cart)= 0.01331705 RMS(Int)= 0.00003762 Iteration 2 RMS(Cart)= 0.00006773 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60702 -0.00010 -0.00066 0.00033 -0.00033 2.60669 R2 2.68089 0.00011 -0.00018 0.00079 0.00062 2.68151 R3 2.06051 0.00001 -0.00018 0.00021 0.00003 2.06054 R4 2.79544 -0.00016 -0.00025 -0.00023 -0.00049 2.79495 R5 2.06074 0.00003 0.00008 0.00028 0.00036 2.06110 R6 4.45849 0.00323 0.00000 0.00000 0.00000 4.45849 R7 2.80989 0.00002 0.00017 -0.00005 0.00011 2.81000 R8 2.53487 0.00025 0.00073 -0.00061 0.00011 2.53499 R9 2.80853 -0.00005 0.00029 0.00009 0.00038 2.80891 R10 2.53272 0.00022 -0.00047 0.00023 -0.00024 2.53248 R11 2.61503 -0.00015 -0.00074 0.00029 -0.00044 2.61459 R12 2.06264 0.00001 0.00036 0.00010 0.00045 2.06309 R13 3.70392 0.00552 0.00000 0.00000 0.00000 3.70392 R14 2.05002 -0.00001 -0.00017 0.00004 -0.00013 2.04989 R15 2.04149 -0.00010 -0.00028 -0.00016 -0.00044 2.04105 R16 2.03983 0.00017 0.00051 0.00019 0.00070 2.04053 R17 2.04287 0.00014 0.00039 0.00015 0.00055 2.04341 R18 2.04231 -0.00006 -0.00044 -0.00003 -0.00047 2.04183 R19 2.69045 0.00007 0.00020 0.00011 0.00031 2.69076 R20 2.76023 -0.00007 -0.00050 0.00042 -0.00008 2.76015 A1 2.09143 -0.00003 0.00019 0.00017 0.00035 2.09179 A2 2.10797 0.00001 -0.00032 0.00003 -0.00028 2.10769 A3 2.07643 0.00001 -0.00015 0.00001 -0.00013 2.07630 A4 2.09491 0.00012 0.00165 0.00108 0.00271 2.09761 A5 2.10778 -0.00005 -0.00064 -0.00040 -0.00104 2.10674 A6 2.02957 -0.00006 -0.00068 -0.00028 -0.00095 2.02862 A7 2.01512 -0.00007 -0.00068 0.00011 -0.00061 2.01451 A8 2.11524 0.00006 0.00047 0.00020 0.00069 2.11592 A9 2.15259 0.00001 0.00024 -0.00030 -0.00005 2.15255 A10 2.01354 0.00002 -0.00023 0.00043 0.00017 2.01371 A11 2.16348 -0.00002 0.00025 -0.00019 0.00007 2.16354 A12 2.10614 -0.00001 -0.00004 -0.00026 -0.00030 2.10584 A13 2.09748 0.00006 0.00007 -0.00030 -0.00025 2.09723 A14 2.04356 -0.00007 -0.00065 -0.00067 -0.00132 2.04225 A15 1.60645 -0.00007 0.00084 0.00087 0.00171 1.60817 A16 2.11432 0.00000 0.00000 0.00040 0.00040 2.11472 A17 1.66502 -0.00020 0.00069 -0.00110 -0.00041 1.66461 A18 1.65974 0.00031 0.00077 0.00252 0.00329 1.66303 A19 2.06336 -0.00005 -0.00072 -0.00010 -0.00082 2.06254 A20 2.09303 0.00001 0.00010 -0.00010 0.00000 2.09303 A21 2.11524 0.00004 0.00033 0.00020 0.00053 2.11576 A22 2.15213 0.00001 0.00034 0.00007 0.00041 2.15253 A23 2.15848 0.00002 0.00027 0.00010 0.00037 2.15885 A24 1.97254 -0.00003 -0.00062 -0.00016 -0.00079 1.97175 A25 2.15489 0.00003 0.00026 0.00014 0.00040 2.15528 A26 2.15437 0.00002 0.00028 0.00016 0.00045 2.15482 A27 1.97393 -0.00005 -0.00054 -0.00030 -0.00085 1.97308 A28 2.09063 -0.00002 0.00022 0.00022 0.00044 2.09108 A29 2.29802 0.00006 0.00036 -0.00023 0.00013 2.29815 D1 0.45772 -0.00003 -0.00103 -0.00283 -0.00387 0.45385 D2 -3.03375 -0.00001 -0.00008 -0.00158 -0.00166 -3.03541 D3 -2.81518 -0.00004 -0.00349 -0.00085 -0.00435 -2.81953 D4 -0.02347 -0.00001 -0.00254 0.00039 -0.00215 -0.02561 D5 0.02310 -0.00001 -0.00202 -0.00068 -0.00271 0.02039 D6 3.00386 -0.00003 -0.00402 -0.00062 -0.00464 2.99922 D7 -2.98955 0.00000 0.00041 -0.00262 -0.00222 -2.99177 D8 -0.00879 -0.00002 -0.00159 -0.00256 -0.00415 -0.01295 D9 -0.45171 0.00005 0.00720 0.00660 0.01380 -0.43791 D10 2.66741 0.00006 0.00830 0.00709 0.01540 2.68281 D11 3.02461 0.00003 0.00631 0.00544 0.01175 3.03636 D12 -0.13947 0.00003 0.00742 0.00594 0.01335 -0.12611 D13 0.00083 -0.00002 -0.00947 -0.00662 -0.01608 -0.01525 D14 3.13496 -0.00006 -0.01393 -0.00900 -0.02293 3.11203 D15 -3.11774 -0.00002 -0.01060 -0.00714 -0.01773 -3.13548 D16 0.01638 -0.00006 -0.01507 -0.00951 -0.02458 -0.00819 D17 0.02596 -0.00002 -0.00347 0.00371 0.00025 0.02621 D18 -3.12584 0.00004 -0.00496 0.00385 -0.00112 -3.12696 D19 -3.13993 -0.00001 -0.00228 0.00425 0.00197 -3.13796 D20 -0.00855 0.00004 -0.00378 0.00438 0.00061 -0.00794 D21 0.46634 -0.00004 0.00678 0.00341 0.01020 0.47654 D22 -2.92362 -0.00007 0.00423 0.00098 0.00522 -2.91840 D23 -1.23447 0.00023 0.00548 0.00421 0.00969 -1.22478 D24 -2.66805 0.00001 0.01108 0.00571 0.01679 -2.65126 D25 0.22517 -0.00003 0.00854 0.00327 0.01182 0.23699 D26 1.91433 0.00027 0.00978 0.00650 0.01629 1.93061 D27 -0.00973 0.00005 0.00073 0.00697 0.00770 -0.00203 D28 3.12989 0.00006 0.00238 0.00467 0.00705 3.13694 D29 3.12402 0.00000 -0.00396 0.00448 0.00052 3.12453 D30 -0.01955 0.00001 -0.00231 0.00218 -0.00013 -0.01968 D31 -0.49277 0.00007 -0.00068 0.00060 -0.00007 -0.49284 D32 2.81180 0.00010 0.00138 0.00057 0.00194 2.81374 D33 2.90740 0.00012 0.00207 0.00329 0.00537 2.91277 D34 -0.07122 0.00014 0.00412 0.00326 0.00738 -0.06384 D35 1.17455 -0.00012 0.00072 0.00092 0.00165 1.17619 D36 -1.80407 -0.00009 0.00278 0.00088 0.00366 -1.80041 D37 0.99405 0.00003 -0.00049 0.00093 0.00042 0.99448 D38 -1.11030 0.00000 -0.00074 0.00123 0.00049 -1.10981 D39 3.04356 -0.00002 -0.00098 0.00058 -0.00040 3.04315 D40 -1.87509 0.00001 0.00119 -0.00142 -0.00022 -1.87531 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047363 0.001800 NO RMS Displacement 0.013318 0.001200 NO Predicted change in Energy=-8.129123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416811 -0.926568 -0.514723 2 6 0 2.148113 -1.447356 -0.366641 3 6 0 0.977951 -0.718775 -0.902737 4 6 0 1.151999 0.750999 -1.046311 5 6 0 2.470546 1.281835 -0.611491 6 6 0 3.593337 0.474480 -0.654157 7 1 0 -0.271625 -2.432922 -1.144792 8 1 0 4.296576 -1.561213 -0.404332 9 1 0 2.002176 -2.508295 -0.159976 10 6 0 -0.144021 -1.365789 -1.252107 11 6 0 0.215849 1.570655 -1.544037 12 1 0 2.557045 2.364465 -0.500456 13 1 0 4.591703 0.898365 -0.637582 14 1 0 -0.751833 1.232129 -1.887925 15 8 0 0.484987 -0.987156 2.118592 16 8 0 2.068983 0.938293 1.275953 17 16 0 1.722092 -0.412394 1.710330 18 1 0 -1.015938 -0.875914 -1.659242 19 1 0 0.349432 2.638472 -1.640901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379399 0.000000 3 C 2.478259 1.479023 0.000000 4 C 2.868133 2.507381 1.486991 0.000000 5 C 2.404543 2.759057 2.512987 1.486412 0.000000 6 C 1.418993 2.421733 2.885462 2.488047 1.383583 7 H 4.033688 2.726168 2.135024 3.489090 4.647937 8 H 1.090389 2.151808 3.459968 3.955607 3.385296 9 H 2.151487 1.090688 2.191601 3.483014 3.845559 10 C 3.662809 2.458573 1.341457 2.490544 3.775746 11 C 4.188289 3.772041 2.496709 1.340128 2.456972 12 H 3.401515 3.836028 3.487368 2.208027 1.091741 13 H 2.173902 3.398080 3.967953 3.467036 2.155699 14 H 4.891139 4.231268 2.787252 2.136440 3.466335 15 O 3.941270 3.025583 3.073023 3.671880 4.067446 16 O 2.915625 2.897532 2.946678 2.503767 1.960030 17 S 2.843819 2.359332 2.734178 3.045908 2.970092 18 H 4.578400 3.465341 2.138361 2.778936 4.231930 19 H 4.835970 4.642519 3.494428 2.135464 2.720160 6 7 8 9 10 6 C 0.000000 7 H 4.861238 0.000000 8 H 2.168181 4.709205 0.000000 9 H 3.416571 2.479055 2.494183 0.000000 10 C 4.208560 1.080079 4.525021 2.665376 0.000000 11 C 3.660725 4.052857 5.268762 4.663092 2.972782 12 H 2.160918 5.606376 4.294899 4.916055 4.666425 13 H 1.084752 5.916645 2.488179 4.305705 5.284990 14 H 4.580035 3.770337 5.957368 4.955920 2.742786 15 O 4.414336 3.648613 4.606832 3.131708 3.449728 16 O 2.502819 4.764822 3.746073 3.734344 4.073974 17 S 3.143072 4.026059 3.524138 2.822993 3.628687 18 H 4.907054 1.800815 5.501567 3.744527 1.079804 19 H 4.022368 5.133310 5.894608 5.604812 4.053241 11 12 13 14 15 11 C 0.000000 12 H 2.683354 0.000000 13 H 4.519041 2.511591 0.000000 14 H 1.081327 3.762436 5.498012 0.000000 15 O 4.475454 4.731406 5.293090 4.744169 0.000000 16 O 3.433122 2.329764 3.166596 4.248937 2.631812 17 S 4.097823 3.646322 3.932614 4.666069 1.423888 18 H 2.741582 4.960751 5.969715 2.136795 4.066594 19 H 1.080491 2.499850 4.693771 1.803221 5.224686 16 17 18 19 16 O 0.000000 17 S 1.460607 0.000000 18 H 4.628548 4.366426 0.000000 19 H 3.788866 4.735264 3.770342 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 -0.179156 1.298970 1.581304 2 6 0 -0.249575 -0.074716 1.477536 3 6 0 0.759297 -0.813487 0.687662 4 6 0 1.423499 -0.032726 -0.389552 5 6 0 0.964410 1.373760 -0.532577 6 6 0 0.454079 2.052923 0.559486 7 1 0 0.570716 -2.661200 1.740621 8 1 0 -0.708864 1.826169 2.375293 9 1 0 -0.817221 -0.659645 2.202269 10 6 0 1.055460 -2.093118 0.960315 11 6 0 2.384487 -0.522091 -1.185144 12 1 0 1.267856 1.904875 -1.436864 13 1 0 0.395538 3.136034 0.570970 14 1 0 2.763501 -1.532107 -1.111095 15 8 0 -1.952981 -1.459575 -0.604465 16 8 0 -0.778832 0.811225 -1.229988 17 16 0 -1.621522 -0.084382 -0.441868 18 1 0 1.793463 -2.665697 0.418576 19 1 0 2.858871 0.051401 -1.968424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2931095 1.0947752 0.9331001 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 349.1834432575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000003 0.002605 0.007094 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.918270394180E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022668 -0.000003690 0.000044536 2 6 0.000579019 -0.001468737 -0.002956859 3 6 0.000208717 0.000115349 0.000011492 4 6 0.000316306 -0.000202106 0.000058831 5 6 0.001042390 0.001340033 -0.005380386 6 6 -0.000157597 -0.000067020 0.000141386 7 1 0.000039603 -0.000041056 -0.000060030 8 1 0.000012385 0.000001763 -0.000028391 9 1 0.000009288 -0.000004414 0.000021581 10 6 -0.000227991 -0.000064910 0.000097013 11 6 -0.000215788 0.000150741 -0.000079450 12 1 0.000031187 -0.000098900 -0.000142182 13 1 0.000006503 -0.000014062 0.000002640 14 1 0.000041888 -0.000026365 -0.000068058 15 8 0.000087039 0.000016738 0.000041119 16 8 -0.001105453 -0.001267487 0.005305282 17 16 -0.000658382 0.001541037 0.002961975 18 1 0.000031497 0.000028107 -0.000021908 19 1 -0.000017944 0.000064979 0.000051409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005380386 RMS 0.001228910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005511906 RMS 0.000693411 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 15 16 17 18 19 DE= -8.27D-06 DEPred=-8.13D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 5.0454D-01 1.8253D-01 Trust test= 1.02D+00 RLast= 6.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.01150 0.01232 0.01333 0.01622 Eigenvalues --- 0.01873 0.01884 0.02174 0.02273 0.02457 Eigenvalues --- 0.02790 0.03570 0.04351 0.04473 0.05031 Eigenvalues --- 0.11398 0.12194 0.15199 0.15293 0.15703 Eigenvalues --- 0.15919 0.15990 0.16041 0.16072 0.18636 Eigenvalues --- 0.20698 0.21710 0.23658 0.24899 0.24998 Eigenvalues --- 0.28347 0.32035 0.32792 0.32816 0.33039 Eigenvalues --- 0.34842 0.34929 0.35005 0.35141 0.39051 Eigenvalues --- 0.40131 0.40848 0.44157 0.46088 0.47540 Eigenvalues --- 0.50606 0.72200 0.75017 0.890161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.41088310D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83496 0.68137 -0.42761 -0.21842 0.12970 Iteration 1 RMS(Cart)= 0.00288431 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60669 -0.00005 -0.00028 0.00013 -0.00015 2.60654 R2 2.68151 -0.00003 -0.00008 0.00017 0.00009 2.68160 R3 2.06054 0.00001 -0.00007 0.00009 0.00003 2.06056 R4 2.79495 -0.00004 -0.00014 0.00009 -0.00006 2.79489 R5 2.06110 0.00001 -0.00005 0.00016 0.00011 2.06121 R6 4.45849 0.00344 0.00000 0.00000 0.00000 4.45849 R7 2.81000 -0.00003 -0.00006 0.00017 0.00011 2.81011 R8 2.53499 0.00016 0.00015 0.00026 0.00041 2.53539 R9 2.80891 -0.00012 -0.00005 -0.00007 -0.00012 2.80879 R10 2.53248 0.00029 0.00007 0.00028 0.00035 2.53282 R11 2.61459 -0.00006 -0.00014 -0.00008 -0.00022 2.61438 R12 2.06309 -0.00011 0.00005 -0.00023 -0.00017 2.06292 R13 3.70392 0.00551 0.00000 0.00000 0.00000 3.70392 R14 2.04989 0.00000 -0.00001 -0.00004 -0.00005 2.04983 R15 2.04105 0.00003 -0.00009 0.00010 0.00001 2.04107 R16 2.04053 0.00000 0.00017 -0.00010 0.00007 2.04060 R17 2.04341 -0.00001 0.00015 -0.00011 0.00003 2.04345 R18 2.04183 0.00006 -0.00009 0.00014 0.00005 2.04188 R19 2.69076 -0.00007 0.00004 -0.00010 -0.00006 2.69070 R20 2.76015 -0.00006 0.00006 -0.00067 -0.00061 2.75954 A1 2.09179 -0.00002 -0.00003 0.00001 -0.00002 2.09177 A2 2.10769 0.00002 -0.00008 0.00019 0.00011 2.10780 A3 2.07630 0.00000 -0.00002 -0.00003 -0.00005 2.07626 A4 2.09761 -0.00004 0.00014 0.00004 0.00018 2.09780 A5 2.10674 0.00000 -0.00002 -0.00006 -0.00007 2.10667 A6 2.02862 0.00003 -0.00007 0.00001 -0.00006 2.02856 A7 2.01451 0.00002 -0.00011 0.00011 0.00000 2.01451 A8 2.11592 0.00000 0.00006 0.00005 0.00010 2.11603 A9 2.15255 -0.00002 0.00005 -0.00014 -0.00009 2.15246 A10 2.01371 0.00001 -0.00004 0.00010 0.00006 2.01377 A11 2.16354 0.00000 -0.00002 0.00007 0.00004 2.16358 A12 2.10584 -0.00001 0.00007 -0.00017 -0.00011 2.10573 A13 2.09723 -0.00002 0.00017 -0.00056 -0.00038 2.09685 A14 2.04225 0.00000 -0.00018 0.00013 -0.00006 2.04219 A15 1.60817 0.00010 -0.00024 0.00078 0.00054 1.60870 A16 2.11472 0.00003 -0.00006 0.00012 0.00006 2.11477 A17 1.66461 -0.00033 -0.00003 -0.00070 -0.00073 1.66388 A18 1.66303 0.00022 0.00058 0.00114 0.00172 1.66475 A19 2.06254 0.00004 -0.00008 0.00024 0.00017 2.06271 A20 2.09303 -0.00004 -0.00003 -0.00017 -0.00019 2.09284 A21 2.11576 0.00000 0.00004 -0.00001 0.00003 2.11579 A22 2.15253 0.00000 0.00007 0.00002 0.00009 2.15262 A23 2.15885 -0.00004 -0.00005 0.00002 -0.00004 2.15881 A24 1.97175 0.00004 -0.00002 -0.00001 -0.00003 1.97172 A25 2.15528 -0.00003 -0.00001 -0.00002 -0.00003 2.15525 A26 2.15482 0.00002 0.00007 0.00010 0.00017 2.15498 A27 1.97308 0.00001 -0.00006 -0.00008 -0.00014 1.97295 A28 2.09108 0.00003 0.00018 0.00100 0.00118 2.09225 A29 2.29815 0.00008 0.00023 0.00024 0.00047 2.29862 D1 0.45385 0.00000 0.00025 -0.00049 -0.00024 0.45362 D2 -3.03541 0.00000 0.00043 -0.00050 -0.00007 -3.03548 D3 -2.81953 0.00001 -0.00085 0.00097 0.00012 -2.81942 D4 -0.02561 0.00001 -0.00067 0.00096 0.00029 -0.02533 D5 0.02039 0.00000 -0.00028 -0.00051 -0.00079 0.01960 D6 2.99922 -0.00001 -0.00069 -0.00007 -0.00076 2.99846 D7 -2.99177 -0.00001 0.00081 -0.00195 -0.00115 -2.99292 D8 -0.01295 -0.00002 0.00039 -0.00151 -0.00112 -0.01407 D9 -0.43791 -0.00003 -0.00025 0.00249 0.00224 -0.43567 D10 2.68281 0.00001 -0.00023 0.00306 0.00284 2.68564 D11 3.03636 -0.00003 -0.00043 0.00251 0.00209 3.03844 D12 -0.12611 0.00001 -0.00041 0.00309 0.00268 -0.12344 D13 -0.01525 0.00005 0.00028 -0.00332 -0.00303 -0.01828 D14 3.11203 0.00007 -0.00041 -0.00352 -0.00393 3.10811 D15 -3.13548 0.00000 0.00026 -0.00391 -0.00364 -3.13912 D16 -0.00819 0.00003 -0.00043 -0.00411 -0.00454 -0.01273 D17 0.02621 -0.00009 -0.00123 -0.00242 -0.00366 0.02255 D18 -3.12696 0.00000 -0.00241 0.00034 -0.00207 -3.12903 D19 -3.13796 -0.00004 -0.00122 -0.00180 -0.00302 -3.14097 D20 -0.00794 0.00005 -0.00240 0.00097 -0.00143 -0.00937 D21 0.47654 -0.00005 -0.00035 0.00243 0.00208 0.47862 D22 -2.91840 -0.00002 -0.00070 0.00115 0.00045 -2.91795 D23 -1.22478 0.00027 -0.00018 0.00284 0.00266 -1.22212 D24 -2.65126 -0.00007 0.00032 0.00262 0.00294 -2.64832 D25 0.23699 -0.00004 -0.00003 0.00134 0.00131 0.23830 D26 1.93061 0.00025 0.00048 0.00304 0.00352 1.93413 D27 -0.00203 -0.00008 -0.00085 -0.00259 -0.00344 -0.00547 D28 3.13694 -0.00007 -0.00116 -0.00213 -0.00329 3.13365 D29 3.12453 -0.00006 -0.00157 -0.00280 -0.00437 3.12016 D30 -0.01968 -0.00004 -0.00188 -0.00234 -0.00422 -0.02390 D31 -0.49284 0.00001 0.00034 -0.00044 -0.00010 -0.49294 D32 2.81374 0.00002 0.00077 -0.00087 -0.00010 2.81363 D33 2.91277 -0.00001 0.00072 0.00090 0.00162 2.91439 D34 -0.06384 0.00000 0.00115 0.00047 0.00162 -0.06222 D35 1.17619 -0.00006 0.00007 -0.00003 0.00003 1.17623 D36 -1.80041 -0.00005 0.00050 -0.00047 0.00003 -1.80038 D37 0.99448 0.00002 -0.00034 0.00047 0.00013 0.99461 D38 -1.10981 0.00005 -0.00048 0.00100 0.00052 -1.10929 D39 3.04315 0.00005 -0.00051 0.00080 0.00029 3.04345 D40 -1.87531 -0.00012 0.00019 -0.00250 -0.00231 -1.87762 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.015891 0.001800 NO RMS Displacement 0.002884 0.001200 NO Predicted change in Energy=-1.862711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416759 -0.925932 -0.515236 2 6 0 2.148296 -1.447188 -0.367520 3 6 0 0.977678 -0.718387 -0.902238 4 6 0 1.152132 0.751305 -1.046750 5 6 0 2.469989 1.282397 -0.610370 6 6 0 3.592869 0.475369 -0.653146 7 1 0 -0.272624 -2.432394 -1.143720 8 1 0 4.296781 -1.560452 -0.406048 9 1 0 2.002744 -2.508475 -0.162061 10 6 0 -0.145547 -1.365003 -1.249135 11 6 0 0.217126 1.570690 -1.547560 12 1 0 2.556192 2.364998 -0.499719 13 1 0 4.591130 0.899391 -0.635539 14 1 0 -0.748585 1.231479 -1.896335 15 8 0 0.486817 -0.990228 2.121444 16 8 0 2.068509 0.936083 1.276585 17 16 0 1.722668 -0.414605 1.710714 18 1 0 -1.018493 -0.874571 -1.653481 19 1 0 0.349743 2.638832 -1.642419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379321 0.000000 3 C 2.478298 1.478994 0.000000 4 C 2.867780 2.507402 1.487047 0.000000 5 C 2.404608 2.759185 2.513029 1.486349 0.000000 6 C 1.419041 2.421694 2.885537 2.487622 1.383469 7 H 4.034348 2.726531 2.135273 3.489308 4.648232 8 H 1.090402 2.151813 3.460018 3.955191 3.385367 9 H 2.151421 1.090747 2.191584 3.483157 3.845779 10 C 3.663525 2.458804 1.341673 2.490721 3.775947 11 C 4.187656 3.772201 2.496949 1.340313 2.456995 12 H 3.401622 3.836225 3.487261 2.207858 1.091650 13 H 2.173804 3.397898 3.968044 3.466660 2.155590 14 H 4.889984 4.231365 2.787505 2.136606 3.466340 15 O 3.942178 3.027254 3.075304 3.676007 4.069472 16 O 2.914703 2.896451 2.945242 2.504351 1.960030 17 S 2.843633 2.359332 2.734010 3.047698 2.970814 18 H 4.579269 3.465565 2.138565 2.779066 4.232033 19 H 4.835770 4.642814 3.494723 2.135746 2.720383 6 7 8 9 10 6 C 0.000000 7 H 4.861871 0.000000 8 H 2.168205 4.709980 0.000000 9 H 3.416576 2.479262 2.494170 0.000000 10 C 4.209267 1.080085 4.525845 2.665410 0.000000 11 C 3.659965 4.053101 5.267892 4.663435 2.973027 12 H 2.160773 5.606417 4.295064 4.916408 4.666255 13 H 1.084726 5.917360 2.487998 4.305517 5.285839 14 H 4.578804 3.770535 5.955799 4.956286 2.743035 15 O 4.415188 3.649368 4.607515 3.133289 3.449803 16 O 2.501958 4.762921 3.745548 3.733498 4.071401 17 S 3.142855 4.024979 3.524160 2.823123 3.626871 18 H 4.907919 1.800831 5.502605 3.744576 1.079840 19 H 4.022077 5.133554 5.894209 5.605234 4.053478 11 12 13 14 15 11 C 0.000000 12 H 2.683305 0.000000 13 H 4.518222 2.511458 0.000000 14 H 1.081345 3.762573 5.496585 0.000000 15 O 4.482479 4.733958 5.293109 4.754444 0.000000 16 O 3.436006 2.331285 3.165625 4.253316 2.631770 17 S 4.101756 3.647872 3.931865 4.671989 1.423858 18 H 2.741766 4.960278 5.970848 2.137118 4.065636 19 H 1.080515 2.499833 4.693487 1.803176 5.230252 16 17 18 19 16 O 0.000000 17 S 1.460284 0.000000 18 H 4.625294 4.363868 0.000000 19 H 3.791319 4.738344 3.770437 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 -0.175564 1.299263 1.580941 2 6 0 -0.249696 -0.074155 1.477238 3 6 0 0.756713 -0.815857 0.687022 4 6 0 1.424804 -0.036233 -0.388688 5 6 0 0.968681 1.371044 -0.532751 6 6 0 0.459528 2.051476 0.558928 7 1 0 0.561647 -2.664027 1.738502 8 1 0 -0.703395 1.827990 2.375181 9 1 0 -0.818773 -0.657499 2.202214 10 6 0 1.047196 -2.097457 0.957588 11 6 0 2.387522 -0.527033 -1.181613 12 1 0 1.274826 1.901356 -1.436490 13 1 0 0.403204 3.134680 0.570151 14 1 0 2.767308 -1.536523 -1.104161 15 8 0 -1.960147 -1.453371 -0.605161 16 8 0 -0.776199 0.812643 -1.229386 17 16 0 -1.622118 -0.079896 -0.441842 18 1 0 1.781976 -2.672703 0.414223 19 1 0 2.862751 0.044605 -1.965768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940810 1.0941014 0.9322284 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 349.1648438904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000142 0.000240 0.001460 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) = 0.918085410547E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033248 0.000006034 0.000019812 2 6 0.000524740 -0.001558537 -0.003028179 3 6 -0.000011601 0.000050763 -0.000065883 4 6 0.000075350 -0.000111277 0.000010593 5 6 0.000986329 0.001337234 -0.005436388 6 6 -0.000054635 -0.000123466 0.000128970 7 1 0.000019711 -0.000010847 0.000033244 8 1 0.000002482 0.000006797 -0.000006931 9 1 0.000009374 0.000017327 0.000020146 10 6 0.000018939 0.000049603 0.000045316 11 6 -0.000081154 0.000005590 0.000000153 12 1 0.000023802 -0.000068671 -0.000056135 13 1 0.000026934 -0.000001645 -0.000009925 14 1 0.000032073 -0.000019399 0.000016366 15 8 0.000107003 0.000007834 -0.000001150 16 8 -0.001082943 -0.001046386 0.005325258 17 16 -0.000720610 0.001411969 0.003035608 18 1 0.000062763 0.000021968 -0.000022960 19 1 0.000028195 0.000025109 -0.000007915 ------------------------------------------------------------------- Cartesian Forces: Max 0.005436388 RMS 0.001232940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005545810 RMS 0.000694478 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 15 16 17 18 19 20 DE= -1.85D-06 DEPred=-1.86D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.0454D-01 4.5233D-02 Trust test= 9.93D-01 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.01157 0.01328 0.01659 0.01741 Eigenvalues --- 0.01874 0.01917 0.02179 0.02271 0.02434 Eigenvalues --- 0.02683 0.03559 0.04319 0.04491 0.05020 Eigenvalues --- 0.10287 0.11919 0.15028 0.15308 0.15705 Eigenvalues --- 0.15918 0.15940 0.16016 0.16070 0.18754 Eigenvalues --- 0.19716 0.21620 0.23231 0.24895 0.25010 Eigenvalues --- 0.26947 0.32109 0.32763 0.32811 0.33021 Eigenvalues --- 0.34728 0.34932 0.35012 0.35044 0.38671 Eigenvalues --- 0.39503 0.40927 0.44223 0.45967 0.47765 Eigenvalues --- 0.51096 0.73640 0.78225 0.895761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.79980478D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28473 -0.08320 -0.65234 0.33905 0.11176 Iteration 1 RMS(Cart)= 0.00158321 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60654 0.00002 0.00007 -0.00021 -0.00014 2.60640 R2 2.68160 0.00000 0.00021 -0.00026 -0.00006 2.68154 R3 2.06056 0.00000 0.00007 -0.00010 -0.00003 2.06053 R4 2.79489 -0.00004 -0.00005 -0.00010 -0.00015 2.79475 R5 2.06121 -0.00001 0.00007 -0.00009 -0.00002 2.06119 R6 4.45849 0.00345 0.00000 0.00000 0.00000 4.45849 R7 2.81011 -0.00009 0.00003 -0.00017 -0.00014 2.80997 R8 2.53539 -0.00013 0.00007 -0.00013 -0.00005 2.53534 R9 2.80879 -0.00007 -0.00007 -0.00012 -0.00019 2.80860 R10 2.53282 0.00002 0.00024 -0.00011 0.00012 2.53295 R11 2.61438 0.00006 0.00004 0.00003 0.00007 2.61445 R12 2.06292 -0.00007 -0.00009 -0.00019 -0.00028 2.06264 R13 3.70392 0.00555 0.00000 0.00000 0.00000 3.70392 R14 2.04983 0.00002 0.00002 0.00002 0.00003 2.04987 R15 2.04107 0.00001 -0.00003 0.00005 0.00001 2.04108 R16 2.04060 -0.00003 0.00005 -0.00007 -0.00001 2.04059 R17 2.04345 -0.00003 0.00003 -0.00007 -0.00003 2.04341 R18 2.04188 0.00003 0.00004 0.00003 0.00006 2.04194 R19 2.69070 -0.00010 -0.00003 -0.00010 -0.00013 2.69057 R20 2.75954 0.00008 -0.00012 0.00009 -0.00004 2.75950 A1 2.09177 -0.00001 -0.00001 -0.00004 -0.00004 2.09172 A2 2.10780 0.00001 0.00009 0.00002 0.00010 2.10790 A3 2.07626 0.00000 0.00000 -0.00009 -0.00009 2.07617 A4 2.09780 -0.00004 0.00003 -0.00008 -0.00005 2.09775 A5 2.10667 0.00001 0.00001 0.00008 0.00008 2.10675 A6 2.02856 0.00003 0.00002 0.00022 0.00023 2.02879 A7 2.01451 0.00005 0.00008 0.00015 0.00024 2.01476 A8 2.11603 -0.00002 0.00001 -0.00005 -0.00005 2.11598 A9 2.15246 -0.00004 -0.00009 -0.00009 -0.00018 2.15227 A10 2.01377 0.00002 0.00015 0.00001 0.00018 2.01395 A11 2.16358 -0.00002 -0.00009 -0.00003 -0.00013 2.16346 A12 2.10573 0.00000 -0.00007 0.00003 -0.00005 2.10568 A13 2.09685 -0.00004 -0.00008 -0.00036 -0.00043 2.09641 A14 2.04219 0.00001 -0.00013 0.00037 0.00024 2.04242 A15 1.60870 0.00006 -0.00001 0.00023 0.00022 1.60892 A16 2.11477 0.00003 0.00003 0.00001 0.00003 2.11481 A17 1.66388 -0.00024 -0.00071 -0.00048 -0.00120 1.66268 A18 1.66475 0.00014 0.00145 0.00020 0.00165 1.66641 A19 2.06271 0.00002 0.00017 0.00028 0.00045 2.06316 A20 2.09284 -0.00002 -0.00012 -0.00020 -0.00032 2.09252 A21 2.11579 0.00000 -0.00002 -0.00004 -0.00005 2.11574 A22 2.15262 -0.00001 -0.00001 -0.00001 -0.00001 2.15260 A23 2.15881 -0.00004 -0.00001 -0.00028 -0.00029 2.15853 A24 1.97172 0.00005 0.00001 0.00029 0.00030 1.97202 A25 2.15525 -0.00003 0.00001 -0.00017 -0.00016 2.15509 A26 2.15498 -0.00001 0.00004 -0.00003 0.00000 2.15499 A27 1.97295 0.00003 -0.00005 0.00021 0.00016 1.97310 A28 2.09225 -0.00008 0.00048 0.00072 0.00120 2.09346 A29 2.29862 0.00011 0.00014 0.00053 0.00067 2.29929 D1 0.45362 -0.00001 -0.00052 0.00033 -0.00019 0.45343 D2 -3.03548 0.00000 -0.00032 0.00108 0.00076 -3.03472 D3 -2.81942 -0.00001 0.00023 -0.00069 -0.00046 -2.81988 D4 -0.02533 0.00001 0.00042 0.00006 0.00049 -0.02484 D5 0.01960 0.00000 0.00005 -0.00091 -0.00086 0.01874 D6 2.99846 0.00000 0.00026 -0.00061 -0.00035 2.99811 D7 -2.99292 -0.00001 -0.00069 0.00008 -0.00061 -2.99353 D8 -0.01407 -0.00001 -0.00048 0.00038 -0.00010 -0.01417 D9 -0.43567 -0.00002 0.00048 0.00089 0.00137 -0.43430 D10 2.68564 0.00001 0.00040 0.00146 0.00186 2.68750 D11 3.03844 -0.00003 0.00029 0.00020 0.00049 3.03893 D12 -0.12344 0.00000 0.00021 0.00076 0.00097 -0.12246 D13 -0.01828 0.00003 -0.00004 -0.00147 -0.00151 -0.01980 D14 3.10811 0.00006 -0.00036 -0.00109 -0.00145 3.10666 D15 -3.13912 0.00000 0.00004 -0.00205 -0.00201 -3.14113 D16 -0.01273 0.00002 -0.00028 -0.00167 -0.00195 -0.01468 D17 0.02255 0.00000 0.00021 0.00051 0.00073 0.02327 D18 -3.12903 0.00002 0.00124 -0.00015 0.00109 -3.12794 D19 -3.14097 0.00004 0.00013 0.00113 0.00126 -3.13971 D20 -0.00937 0.00005 0.00116 0.00047 0.00162 -0.00774 D21 0.47862 -0.00004 -0.00045 0.00087 0.00042 0.47904 D22 -2.91795 0.00001 -0.00123 0.00095 -0.00028 -2.91822 D23 -1.22212 0.00020 0.00039 0.00134 0.00173 -1.22039 D24 -2.64832 -0.00007 -0.00013 0.00049 0.00036 -2.64796 D25 0.23830 -0.00002 -0.00091 0.00058 -0.00033 0.23796 D26 1.93413 0.00018 0.00071 0.00096 0.00167 1.93580 D27 -0.00547 -0.00001 0.00063 -0.00033 0.00029 -0.00518 D28 3.13365 0.00000 0.00035 -0.00012 0.00022 3.13388 D29 3.12016 0.00001 0.00029 0.00007 0.00036 3.12052 D30 -0.02390 0.00003 0.00001 0.00028 0.00029 -0.02361 D31 -0.49294 0.00003 0.00046 0.00032 0.00078 -0.49217 D32 2.81363 0.00003 0.00026 0.00002 0.00028 2.81391 D33 2.91439 -0.00002 0.00130 0.00018 0.00147 2.91586 D34 -0.06222 -0.00002 0.00110 -0.00012 0.00098 -0.06124 D35 1.17623 -0.00005 0.00002 0.00024 0.00026 1.17649 D36 -1.80038 -0.00004 -0.00018 -0.00006 -0.00024 -1.80062 D37 0.99461 0.00002 -0.00007 0.00060 0.00053 0.99515 D38 -1.10929 0.00007 0.00008 0.00098 0.00106 -1.10823 D39 3.04345 0.00005 -0.00007 0.00102 0.00095 3.04440 D40 -1.87762 -0.00004 -0.00087 -0.00060 -0.00146 -1.87909 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005961 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-6.265394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416517 -0.925575 -0.515324 2 6 0 2.148183 -1.447127 -0.368255 3 6 0 0.977629 -0.717988 -0.902437 4 6 0 1.152232 0.751566 -1.047385 5 6 0 2.469521 1.283033 -0.610089 6 6 0 3.592356 0.475836 -0.652140 7 1 0 -0.273946 -2.431388 -1.141381 8 1 0 4.296685 -1.559878 -0.406218 9 1 0 2.002707 -2.508438 -0.162925 10 6 0 -0.146175 -1.364201 -1.248098 11 6 0 0.217530 1.570674 -1.549392 12 1 0 2.555770 2.365546 -0.500076 13 1 0 4.590654 0.899779 -0.633656 14 1 0 -0.747889 1.231086 -1.898551 15 8 0 0.489159 -0.993383 2.123595 16 8 0 2.068105 0.934623 1.276493 17 16 0 1.723623 -0.416253 1.711046 18 1 0 -1.018678 -0.873397 -1.652928 19 1 0 0.350202 2.638792 -1.644811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379245 0.000000 3 C 2.478129 1.478916 0.000000 4 C 2.867556 2.507467 1.486972 0.000000 5 C 2.404939 2.759623 2.513026 1.486249 0.000000 6 C 1.419010 2.421572 2.885249 2.487258 1.383507 7 H 4.034717 2.726390 2.135245 3.489127 4.648205 8 H 1.090385 2.151793 3.459934 3.954928 3.385592 9 H 2.151395 1.090736 2.191660 3.483275 3.846183 10 C 3.663622 2.458675 1.341644 2.490505 3.775814 11 C 4.187371 3.772218 2.496853 1.340379 2.456927 12 H 3.401852 3.836663 3.487207 2.207805 1.091502 13 H 2.173595 3.397656 3.967791 3.466394 2.155607 14 H 4.889457 4.231060 2.787212 2.136559 3.466203 15 O 3.941817 3.027798 3.077550 3.679623 4.071478 16 O 2.913617 2.895573 2.944147 2.504545 1.960030 17 S 2.842890 2.359332 2.734565 3.049465 2.971802 18 H 4.579064 3.465338 2.138371 2.778495 4.231459 19 H 4.835570 4.642959 3.494676 2.135835 2.720339 6 7 8 9 10 6 C 0.000000 7 H 4.862057 0.000000 8 H 2.168107 4.710697 0.000000 9 H 3.416461 2.479206 2.494252 0.000000 10 C 4.209218 1.080093 4.526153 2.665440 0.000000 11 C 3.659669 4.052718 5.267514 4.663507 2.972634 12 H 2.160703 5.606170 4.295177 4.916836 4.665947 13 H 1.084743 5.917667 2.487580 4.305229 5.285896 14 H 4.578391 3.769834 5.955188 4.956029 2.742384 15 O 4.415103 3.648322 4.606313 3.132793 3.451009 16 O 2.500691 4.760394 3.744412 3.732408 4.069544 17 S 3.142075 4.023356 3.522972 2.822568 3.626470 18 H 4.907509 1.801011 5.502602 3.744628 1.079833 19 H 4.021857 5.133198 5.893867 5.605420 4.053113 11 12 13 14 15 11 C 0.000000 12 H 2.683328 0.000000 13 H 4.518062 2.511388 0.000000 14 H 1.081327 3.762565 5.496341 0.000000 15 O 4.487650 4.736764 5.292329 4.759854 0.000000 16 O 3.437268 2.332715 3.164354 4.254247 2.632082 17 S 4.104467 3.649650 3.930576 4.674537 1.423789 18 H 2.740879 4.959486 5.970568 2.136003 4.068181 19 H 1.080547 2.499922 4.693403 1.803282 5.235731 16 17 18 19 16 O 0.000000 17 S 1.460264 0.000000 18 H 4.623709 4.364118 0.000000 19 H 3.793336 4.741452 3.769532 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 -0.175000 1.298257 1.580949 2 6 0 -0.250073 -0.074998 1.476776 3 6 0 0.755914 -0.817033 0.686483 4 6 0 1.426151 -0.037278 -0.387690 5 6 0 0.971118 1.370212 -0.532098 6 6 0 0.460971 2.050285 0.559389 7 1 0 0.556107 -2.666699 1.734378 8 1 0 -0.702876 1.827213 2.374984 9 1 0 -0.820362 -0.658182 2.200911 10 6 0 1.043936 -2.099523 0.955318 11 6 0 2.389982 -0.528359 -1.179198 12 1 0 1.279204 1.900856 -1.434804 13 1 0 0.404974 3.133520 0.571020 14 1 0 2.768748 -1.538196 -1.101525 15 8 0 -1.964416 -1.450093 -0.605940 16 8 0 -0.774211 0.813367 -1.228854 17 16 0 -1.622557 -0.077679 -0.442267 18 1 0 1.779093 -2.674602 0.412302 19 1 0 2.867038 0.043377 -1.962216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950138 1.0935093 0.9316123 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 349.1577054774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000297 0.000268 0.000598 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) = 0.917999720019E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078705 0.000005472 0.000038253 2 6 0.000517164 -0.001585418 -0.002963970 3 6 -0.000029182 0.000033501 -0.000016284 4 6 -0.000020070 -0.000011019 -0.000030261 5 6 0.001087534 0.001148805 -0.005478349 6 6 0.000017731 -0.000038047 0.000033319 7 1 0.000013666 -0.000007075 0.000009866 8 1 0.000008033 -0.000007131 -0.000012006 9 1 0.000002968 0.000002522 -0.000014866 10 6 -0.000009508 0.000017020 0.000004447 11 6 -0.000032561 -0.000015028 0.000032644 12 1 0.000011021 -0.000022984 0.000011705 13 1 0.000025269 0.000013956 -0.000008245 14 1 0.000025910 -0.000008163 -0.000002095 15 8 0.000079435 0.000002697 -0.000016473 16 8 -0.001127441 -0.001027674 0.005418497 17 16 -0.000694824 0.001493545 0.002994078 18 1 0.000026578 0.000003374 0.000000036 19 1 0.000019571 0.000001647 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478349 RMS 0.001238804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005567895 RMS 0.000695462 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 12 11 13 14 15 16 17 18 19 20 21 DE= -8.57D-07 DEPred=-6.27D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.03D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 0 0 -1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00202 0.01120 0.01336 0.01652 0.01793 Eigenvalues --- 0.01875 0.02002 0.02175 0.02324 0.02496 Eigenvalues --- 0.02612 0.03698 0.04294 0.04527 0.05024 Eigenvalues --- 0.08356 0.11792 0.14949 0.15333 0.15711 Eigenvalues --- 0.15719 0.15925 0.16010 0.16067 0.18744 Eigenvalues --- 0.19457 0.21840 0.22343 0.24886 0.25074 Eigenvalues --- 0.25600 0.32037 0.32682 0.32816 0.32993 Eigenvalues --- 0.34526 0.34936 0.35037 0.35076 0.38608 Eigenvalues --- 0.39571 0.40984 0.44273 0.45960 0.49894 Eigenvalues --- 0.50860 0.73840 0.78597 0.889881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.46218245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17523 -0.12576 -0.05829 -0.05822 0.06704 Iteration 1 RMS(Cart)= 0.00034014 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000060 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 2.60640 0.00010 0.00000 0.00015 0.00015 2.60655 R2 2.68154 0.00005 -0.00001 0.00011 0.00009 2.68163 R3 2.06053 0.00001 0.00000 0.00002 0.00002 2.06055 R4 2.79475 0.00002 -0.00001 0.00005 0.00004 2.79478 R5 2.06119 -0.00001 -0.00001 -0.00003 -0.00003 2.06116 R6 4.45849 0.00345 0.00000 0.00000 0.00000 4.45849 R7 2.80997 -0.00001 -0.00003 0.00003 0.00000 2.80997 R8 2.53534 -0.00004 0.00002 -0.00001 0.00002 2.53536 R9 2.80860 0.00001 -0.00006 0.00004 -0.00001 2.80859 R10 2.53295 -0.00003 0.00009 -0.00006 0.00004 2.53299 R11 2.61445 0.00007 0.00003 0.00016 0.00019 2.61464 R12 2.06264 -0.00002 -0.00008 -0.00005 -0.00013 2.06251 R13 3.70392 0.00557 0.00000 0.00000 0.00000 3.70392 R14 2.04987 0.00003 0.00001 0.00008 0.00009 2.04996 R15 2.04108 0.00001 0.00002 0.00000 0.00002 2.04110 R16 2.04059 -0.00002 -0.00002 -0.00002 -0.00005 2.04054 R17 2.04341 -0.00002 -0.00002 -0.00003 -0.00005 2.04336 R18 2.04194 0.00000 0.00004 -0.00001 0.00002 2.04196 R19 2.69057 -0.00007 -0.00004 -0.00008 -0.00012 2.69046 R20 2.75950 -0.00001 -0.00001 -0.00007 -0.00008 2.75942 A1 2.09172 -0.00001 -0.00001 0.00004 0.00003 2.09175 A2 2.10790 0.00000 0.00004 -0.00001 0.00003 2.10793 A3 2.07617 0.00000 -0.00001 0.00002 0.00000 2.07617 A4 2.09775 -0.00002 -0.00010 -0.00002 -0.00012 2.09762 A5 2.10675 0.00001 0.00005 -0.00001 0.00005 2.10680 A6 2.02879 0.00001 0.00008 -0.00001 0.00007 2.02886 A7 2.01476 0.00003 0.00008 0.00014 0.00022 2.01498 A8 2.11598 -0.00002 -0.00003 -0.00012 -0.00015 2.11583 A9 2.15227 -0.00001 -0.00005 -0.00003 -0.00007 2.15220 A10 2.01395 0.00001 0.00004 0.00007 0.00012 2.01407 A11 2.16346 -0.00001 -0.00003 -0.00003 -0.00007 2.16339 A12 2.10568 0.00000 -0.00001 -0.00003 -0.00005 2.10563 A13 2.09641 0.00000 -0.00010 -0.00005 -0.00015 2.09627 A14 2.04242 0.00000 0.00009 0.00014 0.00023 2.04265 A15 1.60892 -0.00001 0.00004 -0.00013 -0.00009 1.60884 A16 2.11481 0.00000 0.00001 -0.00003 -0.00003 2.11478 A17 1.66268 -0.00010 -0.00028 -0.00022 -0.00050 1.66218 A18 1.66641 0.00007 0.00027 0.00012 0.00038 1.66679 A19 2.06316 -0.00001 0.00012 0.00011 0.00024 2.06340 A20 2.09252 0.00000 -0.00007 -0.00002 -0.00009 2.09243 A21 2.11574 0.00000 -0.00003 -0.00007 -0.00010 2.11564 A22 2.15260 -0.00001 -0.00001 -0.00009 -0.00010 2.15250 A23 2.15853 -0.00001 -0.00007 0.00001 -0.00007 2.15846 A24 1.97202 0.00002 0.00009 0.00008 0.00017 1.97219 A25 2.15509 -0.00001 -0.00005 0.00002 -0.00003 2.15506 A26 2.15499 -0.00001 -0.00001 -0.00010 -0.00011 2.15488 A27 1.97310 0.00002 0.00005 0.00009 0.00014 1.97324 A28 2.09346 -0.00020 0.00025 0.00001 0.00026 2.09372 A29 2.29929 0.00009 0.00012 0.00037 0.00049 2.29978 D1 0.45343 -0.00001 0.00001 -0.00041 -0.00040 0.45303 D2 -3.03472 -0.00001 0.00013 -0.00054 -0.00041 -3.03514 D3 -2.81988 0.00000 0.00013 0.00002 0.00014 -2.81973 D4 -0.02484 -0.00001 0.00024 -0.00011 0.00013 -0.02471 D5 0.01874 0.00000 -0.00004 -0.00002 -0.00005 0.01869 D6 2.99811 -0.00001 0.00014 0.00016 0.00030 2.99841 D7 -2.99353 -0.00001 -0.00015 -0.00044 -0.00059 -2.99413 D8 -0.01417 -0.00002 0.00002 -0.00026 -0.00024 -0.01441 D9 -0.43430 -0.00001 -0.00009 0.00048 0.00039 -0.43390 D10 2.68750 0.00001 -0.00003 0.00039 0.00036 2.68786 D11 3.03893 0.00000 -0.00020 0.00060 0.00041 3.03934 D12 -0.12246 0.00001 -0.00014 0.00051 0.00038 -0.12209 D13 -0.01980 0.00002 0.00015 -0.00017 -0.00002 -0.01982 D14 3.10666 0.00004 0.00032 -0.00012 0.00021 3.10686 D15 -3.14113 0.00001 0.00009 -0.00007 0.00001 -3.14112 D16 -0.01468 0.00002 0.00026 -0.00002 0.00024 -0.01444 D17 0.02327 -0.00001 0.00018 -0.00011 0.00007 0.02334 D18 -3.12794 0.00000 0.00026 0.00006 0.00033 -3.12762 D19 -3.13971 0.00001 0.00024 -0.00020 0.00004 -3.13968 D20 -0.00774 0.00002 0.00033 -0.00004 0.00029 -0.00745 D21 0.47904 -0.00002 -0.00020 -0.00025 -0.00044 0.47860 D22 -2.91822 0.00002 -0.00022 0.00001 -0.00020 -2.91843 D23 -1.22039 0.00010 0.00011 0.00009 0.00021 -1.22018 D24 -2.64796 -0.00003 -0.00037 -0.00029 -0.00066 -2.64862 D25 0.23796 0.00001 -0.00039 -0.00004 -0.00042 0.23754 D26 1.93580 0.00009 -0.00006 0.00004 -0.00001 1.93579 D27 -0.00518 -0.00002 -0.00013 -0.00041 -0.00054 -0.00572 D28 3.13388 0.00000 -0.00025 0.00013 -0.00011 3.13376 D29 3.12052 0.00000 0.00005 -0.00036 -0.00030 3.12022 D30 -0.02361 0.00001 -0.00006 0.00019 0.00013 -0.02349 D31 -0.49217 0.00002 0.00012 0.00035 0.00047 -0.49170 D32 2.81391 0.00002 -0.00005 0.00016 0.00011 2.81402 D33 2.91586 -0.00003 0.00013 0.00006 0.00019 2.91605 D34 -0.06124 -0.00002 -0.00004 -0.00013 -0.00017 -0.06142 D35 1.17649 -0.00006 -0.00001 0.00006 0.00005 1.17654 D36 -1.80062 -0.00005 -0.00019 -0.00012 -0.00031 -1.80093 D37 0.99515 0.00001 0.00011 -0.00005 0.00006 0.99520 D38 -1.10823 0.00002 0.00023 0.00004 0.00027 -1.10796 D39 3.04440 0.00002 0.00023 0.00009 0.00031 3.04471 D40 -1.87909 0.00000 -0.00058 0.00012 -0.00046 -1.87955 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.340640D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.419 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4789 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,17) 2.3593 -DE/DX = 0.0035 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3416 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4862 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3404 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3835 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,16) 1.96 -DE/DX = 0.0056 ! ! R14 R(6,13) 1.0847 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0813 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0805 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4238 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4603 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.847 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.774 -DE/DX = 0.0 ! ! A3 A(6,1,8) 118.9555 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.192 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.7081 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2413 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.437 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.2365 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3161 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.391 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.9569 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6464 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1156 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0222 -DE/DX = 0.0 ! ! A15 A(4,5,16) 92.1846 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.1695 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.2647 -DE/DX = -0.0001 ! ! A18 A(12,5,16) 95.478 -DE/DX = 0.0001 ! ! A19 A(1,6,5) 118.2102 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.8925 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.2228 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.3351 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6744 -DE/DX = 0.0 ! ! A24 A(7,10,18) 112.9885 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4777 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4717 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0505 -DE/DX = 0.0 ! ! A28 A(5,16,17) 119.9464 -DE/DX = -0.0002 ! ! A29 A(15,17,16) 131.7395 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 25.9794 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -173.8768 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -161.567 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -1.4232 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.0738 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 171.7789 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -171.5169 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.8118 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -24.8834 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 153.9823 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 174.1178 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.0165 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1343 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.9983 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9737 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.841 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.3335 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.2179 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.8924 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -0.4437 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 27.4471 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -167.2018 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -69.9231 -DE/DX = 0.0001 ! ! D24 D(11,4,5,6) -151.7167 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 13.6344 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 110.9131 -DE/DX = 0.0001 ! ! D27 D(3,4,11,14) -0.2967 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 179.5579 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 178.7925 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -1.3528 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -28.1991 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 161.2253 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.0667 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.5089 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 67.4078 -DE/DX = -0.0001 ! ! D36 D(16,5,6,13) -103.1677 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) 57.0176 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) -63.4967 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) 174.4312 -DE/DX = 0.0 ! ! D40 D(5,16,17,15) -107.6637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416517 -0.925575 -0.515324 2 6 0 2.148183 -1.447127 -0.368255 3 6 0 0.977629 -0.717988 -0.902437 4 6 0 1.152232 0.751566 -1.047385 5 6 0 2.469521 1.283033 -0.610089 6 6 0 3.592356 0.475836 -0.652140 7 1 0 -0.273946 -2.431388 -1.141381 8 1 0 4.296685 -1.559878 -0.406218 9 1 0 2.002707 -2.508438 -0.162925 10 6 0 -0.146175 -1.364201 -1.248098 11 6 0 0.217530 1.570674 -1.549392 12 1 0 2.555770 2.365546 -0.500076 13 1 0 4.590654 0.899779 -0.633656 14 1 0 -0.747889 1.231086 -1.898551 15 8 0 0.489159 -0.993383 2.123595 16 8 0 2.068105 0.934623 1.276493 17 16 0 1.723623 -0.416253 1.711046 18 1 0 -1.018678 -0.873397 -1.652928 19 1 0 0.350202 2.638792 -1.644811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379245 0.000000 3 C 2.478129 1.478916 0.000000 4 C 2.867556 2.507467 1.486972 0.000000 5 C 2.404939 2.759623 2.513026 1.486249 0.000000 6 C 1.419010 2.421572 2.885249 2.487258 1.383507 7 H 4.034717 2.726390 2.135245 3.489127 4.648205 8 H 1.090385 2.151793 3.459934 3.954928 3.385592 9 H 2.151395 1.090736 2.191660 3.483275 3.846183 10 C 3.663622 2.458675 1.341644 2.490505 3.775814 11 C 4.187371 3.772218 2.496853 1.340379 2.456927 12 H 3.401852 3.836663 3.487207 2.207805 1.091502 13 H 2.173595 3.397656 3.967791 3.466394 2.155607 14 H 4.889457 4.231060 2.787212 2.136559 3.466203 15 O 3.941817 3.027798 3.077550 3.679623 4.071478 16 O 2.913617 2.895573 2.944147 2.504545 1.960030 17 S 2.842890 2.359332 2.734565 3.049465 2.971802 18 H 4.579064 3.465338 2.138371 2.778495 4.231459 19 H 4.835570 4.642959 3.494676 2.135835 2.720339 6 7 8 9 10 6 C 0.000000 7 H 4.862057 0.000000 8 H 2.168107 4.710697 0.000000 9 H 3.416461 2.479206 2.494252 0.000000 10 C 4.209218 1.080093 4.526153 2.665440 0.000000 11 C 3.659669 4.052718 5.267514 4.663507 2.972634 12 H 2.160703 5.606170 4.295177 4.916836 4.665947 13 H 1.084743 5.917667 2.487580 4.305229 5.285896 14 H 4.578391 3.769834 5.955188 4.956029 2.742384 15 O 4.415103 3.648322 4.606313 3.132793 3.451009 16 O 2.500691 4.760394 3.744412 3.732408 4.069544 17 S 3.142075 4.023356 3.522972 2.822568 3.626470 18 H 4.907509 1.801011 5.502602 3.744628 1.079833 19 H 4.021857 5.133198 5.893867 5.605420 4.053113 11 12 13 14 15 11 C 0.000000 12 H 2.683328 0.000000 13 H 4.518062 2.511388 0.000000 14 H 1.081327 3.762565 5.496341 0.000000 15 O 4.487650 4.736764 5.292329 4.759854 0.000000 16 O 3.437268 2.332715 3.164354 4.254247 2.632082 17 S 4.104467 3.649650 3.930576 4.674537 1.423789 18 H 2.740879 4.959486 5.970568 2.136003 4.068181 19 H 1.080547 2.499922 4.693403 1.803282 5.235731 16 17 18 19 16 O 0.000000 17 S 1.460264 0.000000 18 H 4.623709 4.364118 0.000000 19 H 3.793336 4.741452 3.769532 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 -0.175000 1.298257 1.580949 2 6 0 -0.250073 -0.074998 1.476776 3 6 0 0.755914 -0.817033 0.686483 4 6 0 1.426151 -0.037278 -0.387690 5 6 0 0.971118 1.370212 -0.532098 6 6 0 0.460971 2.050285 0.559389 7 1 0 0.556107 -2.666699 1.734378 8 1 0 -0.702876 1.827213 2.374984 9 1 0 -0.820362 -0.658182 2.200911 10 6 0 1.043936 -2.099523 0.955318 11 6 0 2.389982 -0.528359 -1.179198 12 1 0 1.279204 1.900856 -1.434804 13 1 0 0.404974 3.133520 0.571020 14 1 0 2.768748 -1.538196 -1.101525 15 8 0 -1.964416 -1.450093 -0.605940 16 8 0 -0.774211 0.813367 -1.228854 17 16 0 -1.622557 -0.077679 -0.442267 18 1 0 1.779093 -2.674602 0.412302 19 1 0 2.867038 0.043377 -1.962216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950138 1.0935093 0.9316123 ********************************************************************** 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 -- -1.17047 -1.10768 -1.07550 -1.01425 -0.99027 Alpha occ. eigenvalues -- -0.89979 -0.84648 -0.77112 -0.74599 -0.71688 Alpha occ. eigenvalues -- -0.63288 -0.60669 -0.59972 -0.58505 -0.54548 Alpha occ. eigenvalues -- -0.53899 -0.52556 -0.52032 -0.50994 -0.49036 Alpha occ. eigenvalues -- -0.47258 -0.45342 -0.44255 -0.43339 -0.42655 Alpha occ. eigenvalues -- -0.40220 -0.37078 -0.34853 -0.30932 Alpha virt. eigenvalues -- -0.03070 -0.01421 0.02259 0.02894 0.04431 Alpha virt. eigenvalues -- 0.08562 0.10356 0.13537 0.13880 0.15244 Alpha virt. eigenvalues -- 0.16627 0.17598 0.18971 0.19656 0.20808 Alpha virt. eigenvalues -- 0.21133 0.21260 0.21537 0.21972 0.22343 Alpha virt. eigenvalues -- 0.22740 0.22795 0.23847 0.28084 0.29055 Alpha virt. eigenvalues -- 0.29564 0.30319 0.33193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.016286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.327283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.011725 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.903186 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325255 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862698 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833286 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.354527 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.325342 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855791 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834994 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839480 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.608124 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.608679 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.832850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840825 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843034 Mulliken charges: 1 1 C -0.016286 2 C -0.327283 3 C 0.062642 4 C -0.011725 5 C 0.096814 6 C -0.325255 7 H 0.160722 8 H 0.137302 9 H 0.166714 10 C -0.354527 11 C -0.325342 12 H 0.144209 13 H 0.165006 14 H 0.160520 15 O -0.608124 16 O -0.608679 17 S 1.167150 18 H 0.159175 19 H 0.156966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121017 2 C -0.160569 3 C 0.062642 4 C -0.011725 5 C 0.241023 6 C -0.160249 10 C -0.034630 11 C -0.007856 15 O -0.608124 16 O -0.608679 17 S 1.167150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5763 Y= 0.9787 Z= 1.4830 Tot= 1.8680 N-N= 3.491577054774D+02 E-N=-6.266476523706D+02 KE=-3.454394527562D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,3.4165174139,-0.9255748568,-0.515324 4694|C,2.1481833272,-1.4471273235,-0.3682552432|C,0.9776289104,-0.7179 882446,-0.902437094|C,1.1522316339,0.7515656866,-1.0473854521|C,2.4695 210741,1.2830334291,-0.6100893604|C,3.5923555995,0.4758362653,-0.65214 03011|H,-0.2739459706,-2.4313877073,-1.1413813352|H,4.2966849182,-1.55 98775319,-0.4062178545|H,2.0027069521,-2.5084380023,-0.1629254158|C,-0 .1461751349,-1.3642013081,-1.2480978432|C,0.2175303237,1.5706742485,-1 .5493917398|H,2.555769983,2.3655464425,-0.5000764401|H,4.5906535934,0. 899779035,-0.6336556267|H,-0.7478891949,1.2310864336,-1.8985512117|O,0 .4891589922,-0.993382714,2.1235946912|O,2.068104972,0.9346231024,1.276 4933571|S,1.7236231141,-0.4162534893,1.7110460526|H,-1.0186784516,-0.8 73397161,-1.6529283312|H,0.3502022242,2.6387921359,-1.6448109026||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.00918|RMSD=9.838e-009|RMSF=1.239e- 003|Dipole=0.5168404,-0.2266238,-0.4707613|PG=C01 [X(C8H8O2S1)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:16:10 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.4165174139,-0.9255748568,-0.5153244694 C,0,2.1481833272,-1.4471273235,-0.3682552432 C,0,0.9776289104,-0.7179882446,-0.902437094 C,0,1.1522316339,0.7515656866,-1.0473854521 C,0,2.4695210741,1.2830334291,-0.6100893604 C,0,3.5923555995,0.4758362653,-0.6521403011 H,0,-0.2739459706,-2.4313877073,-1.1413813352 H,0,4.2966849182,-1.5598775319,-0.4062178545 H,0,2.0027069521,-2.5084380023,-0.1629254158 C,0,-0.1461751349,-1.3642013081,-1.2480978432 C,0,0.2175303237,1.5706742485,-1.5493917398 H,0,2.555769983,2.3655464425,-0.5000764401 H,0,4.5906535934,0.899779035,-0.6336556267 H,0,-0.7478891949,1.2310864336,-1.8985512117 O,0,0.4891589922,-0.993382714,2.1235946912 O,0,2.068104972,0.9346231024,1.2764933571 S,0,1.7236231141,-0.4162534893,1.7110460526 H,0,-1.0186784516,-0.873397161,-1.6529283312 H,0,0.3502022242,2.6387921359,-1.6448109026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.419 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4789 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3593 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3416 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4862 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3404 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3835 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.96 frozen, calculate D2E/DX2 analyt! ! R14 R(6,13) 1.0847 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0813 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0805 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4603 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.847 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.774 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.9555 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.192 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.7081 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2413 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.437 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.2365 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3161 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.391 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.9569 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6464 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1156 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0222 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 92.1846 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.1695 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 95.2647 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.478 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.2102 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.8925 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.2228 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3351 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6744 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9885 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4777 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.4717 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0505 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 119.9464 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 131.7395 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.9794 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -173.8768 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -161.567 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.4232 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.0738 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.7789 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -171.5169 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.8118 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -24.8834 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 153.9823 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 174.1178 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0165 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1343 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.9983 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9737 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.841 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.3335 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.2179 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.8924 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -0.4437 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 27.4471 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -167.2018 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -69.9231 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -151.7167 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 13.6344 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 110.9131 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.2967 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 179.5579 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 178.7925 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -1.3528 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -28.1991 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 161.2253 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.0667 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.5089 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 67.4078 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -103.1677 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) 57.0176 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) -63.4967 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,17) 174.4312 calculate D2E/DX2 analytically ! ! D40 D(5,16,17,15) -107.6637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.416517 -0.925575 -0.515324 2 6 0 2.148183 -1.447127 -0.368255 3 6 0 0.977629 -0.717988 -0.902437 4 6 0 1.152232 0.751566 -1.047385 5 6 0 2.469521 1.283033 -0.610089 6 6 0 3.592356 0.475836 -0.652140 7 1 0 -0.273946 -2.431388 -1.141381 8 1 0 4.296685 -1.559878 -0.406218 9 1 0 2.002707 -2.508438 -0.162925 10 6 0 -0.146175 -1.364201 -1.248098 11 6 0 0.217530 1.570674 -1.549392 12 1 0 2.555770 2.365546 -0.500076 13 1 0 4.590654 0.899779 -0.633656 14 1 0 -0.747889 1.231086 -1.898551 15 8 0 0.489159 -0.993383 2.123595 16 8 0 2.068105 0.934623 1.276493 17 16 0 1.723623 -0.416253 1.711046 18 1 0 -1.018678 -0.873397 -1.652928 19 1 0 0.350202 2.638792 -1.644811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379245 0.000000 3 C 2.478129 1.478916 0.000000 4 C 2.867556 2.507467 1.486972 0.000000 5 C 2.404939 2.759623 2.513026 1.486249 0.000000 6 C 1.419010 2.421572 2.885249 2.487258 1.383507 7 H 4.034717 2.726390 2.135245 3.489127 4.648205 8 H 1.090385 2.151793 3.459934 3.954928 3.385592 9 H 2.151395 1.090736 2.191660 3.483275 3.846183 10 C 3.663622 2.458675 1.341644 2.490505 3.775814 11 C 4.187371 3.772218 2.496853 1.340379 2.456927 12 H 3.401852 3.836663 3.487207 2.207805 1.091502 13 H 2.173595 3.397656 3.967791 3.466394 2.155607 14 H 4.889457 4.231060 2.787212 2.136559 3.466203 15 O 3.941817 3.027798 3.077550 3.679623 4.071478 16 O 2.913617 2.895573 2.944147 2.504545 1.960030 17 S 2.842890 2.359332 2.734565 3.049465 2.971802 18 H 4.579064 3.465338 2.138371 2.778495 4.231459 19 H 4.835570 4.642959 3.494676 2.135835 2.720339 6 7 8 9 10 6 C 0.000000 7 H 4.862057 0.000000 8 H 2.168107 4.710697 0.000000 9 H 3.416461 2.479206 2.494252 0.000000 10 C 4.209218 1.080093 4.526153 2.665440 0.000000 11 C 3.659669 4.052718 5.267514 4.663507 2.972634 12 H 2.160703 5.606170 4.295177 4.916836 4.665947 13 H 1.084743 5.917667 2.487580 4.305229 5.285896 14 H 4.578391 3.769834 5.955188 4.956029 2.742384 15 O 4.415103 3.648322 4.606313 3.132793 3.451009 16 O 2.500691 4.760394 3.744412 3.732408 4.069544 17 S 3.142075 4.023356 3.522972 2.822568 3.626470 18 H 4.907509 1.801011 5.502602 3.744628 1.079833 19 H 4.021857 5.133198 5.893867 5.605420 4.053113 11 12 13 14 15 11 C 0.000000 12 H 2.683328 0.000000 13 H 4.518062 2.511388 0.000000 14 H 1.081327 3.762565 5.496341 0.000000 15 O 4.487650 4.736764 5.292329 4.759854 0.000000 16 O 3.437268 2.332715 3.164354 4.254247 2.632082 17 S 4.104467 3.649650 3.930576 4.674537 1.423789 18 H 2.740879 4.959486 5.970568 2.136003 4.068181 19 H 1.080547 2.499922 4.693403 1.803282 5.235731 16 17 18 19 16 O 0.000000 17 S 1.460264 0.000000 18 H 4.623709 4.364118 0.000000 19 H 3.793336 4.741452 3.769532 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 -0.175000 1.298257 1.580949 2 6 0 -0.250073 -0.074998 1.476776 3 6 0 0.755914 -0.817033 0.686483 4 6 0 1.426151 -0.037278 -0.387690 5 6 0 0.971118 1.370212 -0.532098 6 6 0 0.460971 2.050285 0.559389 7 1 0 0.556107 -2.666699 1.734378 8 1 0 -0.702876 1.827213 2.374984 9 1 0 -0.820362 -0.658182 2.200911 10 6 0 1.043936 -2.099523 0.955318 11 6 0 2.389982 -0.528359 -1.179198 12 1 0 1.279204 1.900856 -1.434804 13 1 0 0.404974 3.133520 0.571020 14 1 0 2.768748 -1.538196 -1.101525 15 8 0 -1.964416 -1.450093 -0.605940 16 8 0 -0.774211 0.813367 -1.228854 17 16 0 -1.622557 -0.077679 -0.442267 18 1 0 1.779093 -2.674602 0.412302 19 1 0 2.867038 0.043377 -1.962216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950138 1.0935093 0.9316123 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 349.1577054774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\redone to min.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) = 0.917999719917E-02 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.98D-01 Max=3.25D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.21D-02 Max=1.06D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.46D-02 Max=2.78D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.85D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.11D-03 Max=1.92D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.22D-04 Max=4.77D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.77D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.82D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.18D-05 Max=1.18D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 52 RMS=3.07D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.89D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.24D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.66D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.12D-09 Max=3.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 103.92 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 -- -1.17047 -1.10768 -1.07550 -1.01425 -0.99027 Alpha occ. eigenvalues -- -0.89979 -0.84648 -0.77112 -0.74599 -0.71688 Alpha occ. eigenvalues -- -0.63288 -0.60669 -0.59972 -0.58505 -0.54548 Alpha occ. eigenvalues -- -0.53899 -0.52556 -0.52032 -0.50994 -0.49036 Alpha occ. eigenvalues -- -0.47258 -0.45342 -0.44255 -0.43339 -0.42655 Alpha occ. eigenvalues -- -0.40220 -0.37078 -0.34853 -0.30932 Alpha virt. eigenvalues -- -0.03070 -0.01421 0.02259 0.02894 0.04431 Alpha virt. eigenvalues -- 0.08562 0.10356 0.13537 0.13880 0.15244 Alpha virt. eigenvalues -- 0.16627 0.17598 0.18971 0.19656 0.20808 Alpha virt. eigenvalues -- 0.21133 0.21260 0.21537 0.21972 0.22343 Alpha virt. eigenvalues -- 0.22740 0.22795 0.23847 0.28084 0.29055 Alpha virt. eigenvalues -- 0.29564 0.30319 0.33193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.016286 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.327283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.011725 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.903186 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325255 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862698 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833286 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.354527 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.325342 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855791 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 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834994 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839480 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.608124 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.608679 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.832850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840825 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843034 Mulliken charges: 1 1 C -0.016286 2 C -0.327283 3 C 0.062642 4 C -0.011725 5 C 0.096814 6 C -0.325255 7 H 0.160722 8 H 0.137302 9 H 0.166714 10 C -0.354527 11 C -0.325342 12 H 0.144209 13 H 0.165006 14 H 0.160520 15 O -0.608124 16 O -0.608679 17 S 1.167150 18 H 0.159175 19 H 0.156966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121017 2 C -0.160569 3 C 0.062642 4 C -0.011725 5 C 0.241023 6 C -0.160249 10 C -0.034629 11 C -0.007856 15 O -0.608124 16 O -0.608679 17 S 1.167150 APT charges: 1 1 C 0.276014 2 C -0.559977 3 C 0.109170 4 C -0.011445 5 C 0.276183 6 C -0.716308 7 H 0.213966 8 H 0.157325 9 H 0.181111 10 C -0.435478 11 C -0.392617 12 H 0.147910 13 H 0.213762 14 H 0.162686 15 O -0.668039 16 O -0.520419 17 S 1.193422 18 H 0.159177 19 H 0.213555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.433340 2 C -0.378866 3 C 0.109170 4 C -0.011445 5 C 0.424093 6 C -0.502546 10 C -0.062335 11 C -0.016376 15 O -0.668039 16 O -0.520419 17 S 1.193422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5763 Y= 0.9787 Z= 1.4830 Tot= 1.8680 N-N= 3.491577054774D+02 E-N=-6.266476523714D+02 KE=-3.454394527465D+01 Exact polarizability: 91.237 10.975 130.174 -22.358 -5.669 90.338 Approx polarizability: 68.152 17.915 122.669 -20.533 -5.169 73.203 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 --- -389.8766 -24.8487 -22.8290 -7.9980 0.0053 0.0205 Low frequencies --- 0.0470 51.2356 93.3729 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.8429285 13.5888614 46.4219945 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 -- -389.8765 51.0724 93.3369 Red. masses -- 8.6929 4.1151 6.5198 Frc consts -- 0.7785 0.0063 0.0335 IR Inten -- 28.0755 0.2505 1.9319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 -0.04 -0.01 0.03 -0.08 -0.11 -0.02 2 6 0.24 0.04 0.27 -0.05 -0.01 0.01 -0.02 -0.11 -0.07 3 6 0.03 0.02 0.02 0.01 0.01 0.07 0.11 -0.03 0.01 4 6 0.04 0.04 0.03 -0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.44 0.16 0.23 0.02 0.00 0.06 0.01 -0.01 0.03 6 6 0.06 0.02 -0.04 0.03 -0.01 0.07 -0.06 -0.06 0.04 7 1 0.01 0.00 -0.01 0.22 0.10 0.28 0.38 0.03 0.17 8 1 -0.19 0.06 -0.13 -0.07 -0.01 0.01 -0.15 -0.16 -0.03 9 1 0.15 -0.01 0.16 -0.08 -0.02 -0.02 -0.05 -0.17 -0.13 10 6 -0.01 0.00 -0.02 0.15 0.07 0.21 0.32 0.05 0.14 11 6 -0.02 -0.02 -0.01 -0.26 -0.13 -0.19 0.06 0.04 -0.03 12 1 0.37 0.09 0.18 0.06 0.03 0.08 0.03 0.03 0.06 13 1 -0.24 0.02 -0.06 0.07 -0.01 0.10 -0.08 -0.06 0.07 14 1 -0.14 -0.07 -0.11 -0.36 -0.17 -0.27 0.08 0.05 -0.06 15 8 -0.05 -0.02 0.01 0.13 -0.01 -0.14 -0.39 0.15 0.09 16 8 -0.34 -0.10 -0.16 -0.01 0.09 0.02 0.11 -0.10 -0.09 17 16 -0.08 -0.02 -0.12 0.02 0.01 -0.04 -0.03 0.06 -0.05 18 1 -0.07 -0.02 -0.08 0.22 0.09 0.28 0.46 0.13 0.24 19 1 0.03 -0.01 0.03 -0.32 -0.16 -0.25 0.02 0.07 -0.03 4 5 6 A A A Frequencies -- 138.4074 166.0687 214.8311 Red. masses -- 6.9484 10.5978 5.4246 Frc consts -- 0.0784 0.1722 0.1475 IR Inten -- 4.5036 0.4483 10.7039 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.04 -0.13 -0.15 -0.09 0.05 -0.02 0.10 2 6 0.06 -0.01 0.00 -0.10 -0.14 -0.13 0.22 -0.03 0.27 3 6 0.05 -0.03 0.01 -0.01 -0.10 -0.06 0.05 -0.05 0.12 4 6 0.03 -0.06 -0.02 0.01 -0.08 -0.03 -0.09 -0.05 0.03 5 6 -0.03 -0.09 -0.12 0.04 -0.07 -0.01 -0.24 -0.09 -0.07 6 6 0.07 -0.05 -0.10 -0.04 -0.12 -0.03 -0.20 -0.05 -0.08 7 1 0.22 0.06 0.21 0.11 -0.07 0.02 0.14 -0.10 0.06 8 1 0.16 0.03 -0.04 -0.21 -0.17 -0.13 0.12 0.00 0.13 9 1 0.08 0.02 0.03 -0.16 -0.19 -0.21 0.31 -0.01 0.35 10 6 0.16 0.01 0.14 0.12 -0.06 0.03 0.02 -0.09 0.00 11 6 0.21 -0.01 0.16 0.12 -0.03 0.07 -0.06 0.01 0.05 12 1 -0.11 -0.15 -0.18 0.07 -0.05 0.02 -0.25 -0.12 -0.10 13 1 0.08 -0.05 -0.14 -0.07 -0.12 0.00 -0.35 -0.05 -0.18 14 1 0.32 0.04 0.31 0.15 -0.02 0.10 0.09 0.07 0.14 15 8 -0.04 0.02 -0.33 0.40 0.02 0.38 0.04 0.10 -0.04 16 8 -0.24 0.16 0.14 -0.15 0.15 -0.12 0.02 0.03 -0.17 17 16 -0.14 0.01 0.07 -0.14 0.22 -0.04 0.07 0.09 -0.06 18 1 0.18 0.01 0.17 0.22 -0.01 0.11 -0.12 -0.11 -0.18 19 1 0.25 -0.02 0.18 0.18 -0.01 0.13 -0.16 -0.01 -0.03 7 8 9 A A A Frequencies -- 247.1048 285.4082 320.3056 Red. masses -- 4.4544 14.0565 9.6528 Frc consts -- 0.1603 0.6746 0.5835 IR Inten -- 9.4539 34.9382 86.1858 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.01 0.16 0.14 0.02 0.11 -0.01 0.07 -0.02 2 6 -0.04 0.02 0.00 0.01 0.03 0.02 0.13 0.05 0.11 3 6 -0.10 0.00 -0.04 0.00 0.03 0.01 0.11 0.06 0.11 4 6 -0.12 0.00 -0.06 0.04 0.02 0.03 0.08 0.02 0.07 5 6 -0.11 0.01 -0.03 -0.01 0.00 0.04 -0.05 -0.03 -0.02 6 6 0.20 -0.01 0.13 0.07 0.01 0.07 0.00 0.05 -0.01 7 1 0.07 0.11 0.19 -0.04 0.03 0.00 0.17 -0.17 -0.25 8 1 0.46 0.00 0.30 0.27 0.02 0.20 -0.10 0.09 -0.09 9 1 -0.13 0.04 -0.06 0.03 0.03 0.03 0.15 0.07 0.12 10 6 0.00 0.05 0.10 -0.01 0.03 0.02 0.10 0.00 -0.17 11 6 0.02 0.10 0.05 -0.01 0.11 -0.09 -0.04 -0.14 0.02 12 1 -0.21 0.01 -0.06 -0.12 -0.01 -0.01 -0.04 -0.05 -0.04 13 1 0.39 0.00 0.26 0.12 0.01 0.08 0.00 0.05 -0.08 14 1 0.11 0.14 0.08 0.03 0.12 -0.22 -0.08 -0.15 0.14 15 8 -0.02 -0.07 0.10 0.23 0.01 -0.24 -0.01 -0.10 0.12 16 8 -0.05 0.01 -0.09 0.27 -0.54 -0.13 0.22 0.10 0.37 17 16 -0.02 -0.05 -0.15 -0.35 0.16 0.11 -0.23 -0.02 -0.26 18 1 0.02 0.04 0.14 0.01 0.04 0.04 0.05 0.11 -0.36 19 1 0.05 0.17 0.11 -0.10 0.20 -0.08 -0.10 -0.29 -0.12 10 11 12 A A A Frequencies -- 330.0256 399.5368 424.9096 Red. masses -- 2.7404 2.5391 2.9385 Frc consts -- 0.1759 0.2388 0.3126 IR Inten -- 7.4925 0.2047 0.8338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 -0.08 0.06 -0.12 0.06 0.00 0.02 2 6 0.07 -0.01 0.00 -0.03 0.03 0.05 -0.06 0.00 -0.10 3 6 0.08 -0.05 0.03 -0.04 -0.06 0.12 0.17 0.05 0.15 4 6 0.07 -0.05 0.01 -0.10 -0.07 0.07 0.16 0.07 0.16 5 6 0.01 -0.05 0.01 0.01 -0.06 -0.01 -0.07 -0.02 -0.01 6 6 -0.01 -0.01 -0.03 0.16 0.02 0.00 0.05 0.01 0.04 7 1 -0.33 0.12 0.20 0.28 -0.25 -0.08 -0.38 -0.20 -0.39 8 1 -0.09 -0.02 -0.08 -0.28 0.13 -0.30 0.09 -0.02 0.06 9 1 0.06 0.00 0.00 -0.08 0.11 0.07 -0.18 -0.01 -0.20 10 6 -0.15 -0.07 0.17 0.09 -0.08 -0.08 -0.02 -0.04 -0.05 11 6 0.05 0.18 -0.16 -0.05 0.13 0.02 -0.04 -0.03 -0.02 12 1 0.02 -0.06 0.01 0.05 -0.12 -0.03 -0.20 -0.08 -0.09 13 1 -0.04 -0.02 -0.07 0.42 0.03 0.07 0.08 0.01 0.05 14 1 0.24 0.25 -0.35 0.17 0.21 -0.08 0.10 0.03 0.14 15 8 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.02 -0.01 0.00 16 8 0.02 0.04 0.07 -0.01 -0.01 -0.03 -0.10 0.02 -0.10 17 16 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.01 -0.01 0.00 18 1 -0.22 -0.27 0.30 0.06 0.08 -0.30 0.16 0.05 0.11 19 1 -0.16 0.39 -0.14 -0.21 0.29 0.03 -0.37 -0.20 -0.33 13 14 15 A A A Frequencies -- 452.0101 485.2939 549.2865 Red. masses -- 2.6253 3.9244 3.3942 Frc consts -- 0.3160 0.5445 0.6034 IR Inten -- 7.2124 1.7678 1.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.01 0.03 -0.06 -0.16 -0.04 0.17 0.08 2 6 -0.06 0.01 -0.07 0.15 -0.07 -0.11 0.07 0.14 -0.15 3 6 -0.09 -0.12 0.01 0.11 -0.13 -0.04 0.05 -0.07 -0.02 4 6 -0.01 -0.01 0.14 -0.11 0.13 0.01 0.06 -0.10 -0.01 5 6 0.09 0.02 0.03 -0.06 0.18 -0.02 -0.10 -0.10 0.18 6 6 -0.10 0.09 -0.13 0.05 0.18 0.04 -0.05 0.13 0.10 7 1 0.02 -0.24 -0.14 -0.08 0.07 0.21 0.33 0.02 0.23 8 1 0.42 -0.01 0.18 -0.17 -0.18 -0.19 -0.10 0.03 0.12 9 1 -0.10 0.10 -0.02 0.15 -0.03 -0.07 0.02 0.13 -0.18 10 6 0.06 -0.09 0.00 -0.02 -0.15 0.08 0.05 -0.08 -0.02 11 6 -0.08 0.07 0.03 -0.11 -0.01 0.13 0.07 -0.07 -0.04 12 1 0.15 -0.09 -0.01 -0.07 0.14 -0.04 -0.14 -0.10 0.14 13 1 -0.40 0.07 -0.27 0.14 0.17 0.25 0.00 0.13 -0.07 14 1 -0.18 0.01 -0.25 -0.25 -0.05 0.33 -0.17 -0.18 -0.31 15 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 8 0.01 0.02 0.03 0.02 -0.03 0.00 -0.05 0.02 -0.07 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 1 0.28 0.09 0.10 -0.16 -0.38 0.15 -0.22 -0.19 -0.27 19 1 -0.02 0.23 0.17 0.03 -0.20 0.09 0.32 0.07 0.21 16 17 18 A A A Frequencies -- 596.5743 601.9245 718.4068 Red. masses -- 1.1857 1.3716 3.3932 Frc consts -- 0.2486 0.2928 1.0318 IR Inten -- 3.9762 7.0120 4.9846 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.01 0.05 0.03 0.02 0.02 0.07 2 6 -0.06 -0.02 -0.04 0.03 0.04 -0.03 -0.02 0.03 -0.06 3 6 0.03 0.02 0.04 -0.03 -0.04 -0.05 0.22 0.07 0.20 4 6 0.00 0.01 0.02 -0.05 -0.05 -0.06 -0.23 -0.08 -0.19 5 6 0.05 0.02 -0.01 0.02 0.00 0.07 0.07 0.03 -0.02 6 6 -0.02 -0.02 -0.02 -0.04 0.05 0.01 -0.05 -0.05 -0.03 7 1 0.41 0.16 0.37 -0.10 -0.08 -0.11 -0.30 -0.16 -0.29 8 1 0.10 -0.02 0.05 0.03 0.00 0.08 0.06 0.02 0.09 9 1 -0.17 -0.03 -0.13 0.09 0.05 0.02 -0.28 -0.02 -0.31 10 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 11 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.02 0.03 12 1 0.08 0.02 0.01 0.16 0.04 0.14 0.35 0.15 0.16 13 1 -0.13 -0.02 -0.05 -0.02 0.05 -0.02 -0.07 -0.05 -0.05 14 1 0.18 0.10 0.17 0.49 0.20 0.43 -0.07 -0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.46 -0.17 -0.43 0.19 0.05 0.15 0.04 -0.02 0.03 19 1 -0.21 -0.07 -0.18 -0.39 -0.19 -0.38 0.31 0.14 0.31 19 20 21 A A A Frequencies -- 782.2306 822.7936 840.7059 Red. masses -- 1.2680 5.2359 3.0431 Frc consts -- 0.4571 2.0884 1.2672 IR Inten -- 110.2011 0.5277 0.7264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.14 -0.16 -0.24 -0.04 0.04 0.02 2 6 -0.01 -0.01 -0.01 -0.10 -0.17 0.09 -0.12 0.01 0.12 3 6 0.02 0.02 0.01 0.01 0.12 0.12 -0.05 -0.11 0.10 4 6 0.02 0.00 0.03 -0.03 -0.14 -0.10 0.10 0.04 -0.11 5 6 0.01 -0.01 -0.01 -0.07 -0.03 0.19 0.00 0.16 -0.08 6 6 -0.06 -0.01 -0.02 0.00 0.31 0.03 -0.05 0.05 -0.01 7 1 0.01 0.02 0.02 -0.03 -0.03 -0.11 0.20 -0.43 -0.01 8 1 0.36 -0.04 0.26 0.16 -0.26 -0.12 0.16 0.14 0.09 9 1 0.36 0.01 0.30 0.05 -0.03 0.30 -0.28 0.12 0.08 10 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.16 0.08 11 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.13 -0.02 -0.13 12 1 0.46 0.10 0.20 -0.18 -0.15 0.07 -0.14 0.24 -0.07 13 1 0.48 0.01 0.24 -0.21 0.27 0.08 0.19 0.06 0.28 14 1 -0.05 -0.02 -0.06 0.27 -0.02 -0.16 -0.02 -0.08 0.04 15 8 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 8 0.02 0.05 -0.06 0.00 0.01 -0.02 -0.02 -0.02 0.01 17 16 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.06 -0.02 -0.05 -0.06 0.27 -0.17 0.06 0.04 -0.09 19 1 0.00 0.02 0.02 0.08 0.08 0.03 0.30 -0.28 -0.20 22 23 24 A A A Frequencies -- 872.3156 914.2190 946.6610 Red. masses -- 2.7582 1.4647 1.5634 Frc consts -- 1.2366 0.7213 0.8255 IR Inten -- 4.3689 2.4761 7.3374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.08 0.02 -0.03 0.03 0.00 -0.04 2 6 0.03 0.00 -0.02 -0.07 0.01 -0.07 -0.03 -0.02 0.04 3 6 0.02 0.02 -0.02 0.04 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 -0.02 0.03 -0.03 0.01 -0.02 0.00 0.04 0.00 5 6 -0.02 -0.03 0.03 0.04 0.00 0.01 -0.04 -0.12 0.07 6 6 -0.10 0.03 -0.08 0.08 -0.04 0.04 0.02 0.00 -0.01 7 1 -0.03 0.11 0.02 0.00 -0.06 -0.02 -0.04 0.08 0.02 8 1 0.31 -0.07 0.24 0.31 0.00 0.24 0.04 0.06 -0.07 9 1 -0.16 -0.07 -0.22 0.54 0.05 0.45 -0.12 0.03 -0.02 10 6 0.00 0.03 -0.02 0.01 -0.02 0.01 0.01 0.00 -0.01 11 6 -0.01 -0.02 0.02 -0.01 0.02 0.00 0.00 0.13 -0.06 12 1 -0.15 -0.16 -0.09 -0.34 -0.05 -0.14 0.30 -0.09 0.19 13 1 0.67 0.05 0.30 -0.32 -0.05 -0.19 0.03 0.00 -0.20 14 1 0.04 0.00 -0.07 -0.06 0.01 0.10 -0.44 -0.04 0.46 15 8 0.05 0.16 0.01 0.01 0.04 0.00 0.01 0.02 0.00 16 8 -0.11 -0.15 0.15 -0.03 -0.04 0.03 -0.01 -0.02 0.01 17 16 0.06 0.01 -0.06 0.01 0.00 -0.02 0.00 0.00 -0.01 18 1 -0.02 -0.03 0.02 -0.06 -0.04 -0.06 -0.01 -0.08 0.05 19 1 -0.06 0.08 0.05 0.07 -0.05 0.00 0.35 -0.42 -0.18 25 26 27 A A A Frequencies -- 949.7604 977.6547 985.1481 Red. masses -- 1.5727 1.6554 1.5822 Frc consts -- 0.8358 0.9322 0.9047 IR Inten -- 4.5217 8.5353 35.7795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 0.10 0.00 0.05 -0.09 0.00 -0.07 2 6 -0.08 -0.01 0.11 -0.10 0.01 -0.03 0.06 0.00 0.03 3 6 0.03 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.01 -0.01 0.03 0.00 0.01 0.03 0.01 0.01 5 6 0.01 0.01 0.01 -0.08 0.02 -0.05 -0.10 0.01 -0.05 6 6 0.02 0.04 0.00 0.01 0.00 0.01 0.11 0.01 0.05 7 1 -0.29 0.48 0.09 -0.08 0.10 0.01 0.09 -0.06 0.03 8 1 0.23 0.16 0.09 -0.41 0.08 -0.33 0.40 -0.04 0.28 9 1 -0.21 0.03 0.01 0.27 0.10 0.34 -0.25 -0.04 -0.25 10 6 0.11 -0.03 -0.10 0.04 -0.01 -0.02 -0.02 0.00 0.01 11 6 0.00 -0.03 0.01 0.02 -0.04 0.01 0.01 -0.03 0.01 12 1 -0.11 -0.03 -0.06 0.48 0.21 0.26 0.47 0.19 0.25 13 1 -0.03 0.04 -0.05 -0.11 0.00 0.01 -0.41 -0.01 -0.18 14 1 0.10 0.01 -0.08 0.06 -0.02 -0.19 0.06 -0.01 -0.16 15 8 -0.01 -0.02 0.00 0.02 0.07 0.01 0.01 0.03 0.00 16 8 0.02 0.02 -0.02 -0.06 -0.06 0.04 -0.02 -0.03 0.01 17 16 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.00 -0.01 0.00 18 1 -0.07 -0.57 0.34 -0.07 -0.19 0.04 0.06 0.10 -0.01 19 1 -0.05 0.07 0.04 -0.08 0.07 0.01 -0.10 0.08 0.02 28 29 30 A A A Frequencies -- 1029.3506 1039.0765 1134.2818 Red. masses -- 1.3861 1.3595 1.5842 Frc consts -- 0.8653 0.8648 1.2009 IR Inten -- 26.0877 115.2099 8.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.12 2 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.06 0.05 -0.03 3 6 0.04 0.02 0.04 -0.01 -0.01 -0.01 -0.03 0.00 0.04 4 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.13 0.03 7 1 0.44 0.20 0.42 -0.19 -0.08 -0.17 -0.05 0.08 0.01 8 1 -0.02 0.01 -0.02 0.02 0.00 0.01 0.13 0.08 -0.12 9 1 0.06 0.00 0.05 -0.03 0.00 -0.03 -0.25 0.59 0.15 10 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 11 6 0.05 0.02 0.04 0.11 0.05 0.10 0.00 -0.01 0.00 12 1 -0.03 0.00 -0.01 -0.06 -0.01 -0.02 -0.31 0.48 0.25 13 1 0.01 0.00 0.01 0.01 0.00 -0.01 -0.09 -0.12 0.24 14 1 -0.19 -0.08 -0.16 -0.45 -0.20 -0.41 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.45 0.17 0.42 -0.18 -0.07 -0.17 0.00 -0.02 0.02 19 1 -0.17 -0.09 -0.17 -0.44 -0.20 -0.42 -0.03 0.03 0.01 31 32 33 A A A Frequencies -- 1149.3382 1180.3247 1184.6264 Red. masses -- 1.4472 5.4187 1.2261 Frc consts -- 1.1263 4.4479 1.0138 IR Inten -- 20.8519 160.1558 34.9627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 2 6 0.05 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.02 0.00 3 6 -0.06 0.01 0.06 -0.02 0.00 0.02 0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 0.00 0.03 -0.02 -0.01 -0.03 0.01 5 6 0.02 0.04 -0.08 0.07 0.00 -0.01 -0.01 0.01 0.02 6 6 0.00 0.01 0.02 -0.01 0.02 0.01 -0.01 -0.01 0.00 7 1 -0.11 0.19 0.02 -0.03 -0.01 -0.03 0.03 -0.05 -0.02 8 1 -0.15 -0.44 0.21 -0.16 -0.39 0.18 0.22 0.61 -0.27 9 1 -0.07 0.25 0.06 -0.08 -0.01 -0.03 0.10 -0.22 -0.11 10 6 0.03 0.03 -0.04 0.01 0.00 0.01 -0.01 0.00 0.01 11 6 0.02 0.04 -0.04 0.00 0.00 0.01 0.00 0.01 0.00 12 1 0.18 -0.33 -0.22 -0.16 0.16 0.00 0.07 -0.22 -0.08 13 1 -0.29 -0.01 0.48 0.34 0.04 -0.61 -0.27 -0.03 0.53 14 1 -0.07 -0.01 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 15 8 0.01 0.02 0.00 0.09 0.34 0.04 0.02 0.06 0.01 16 8 0.00 0.00 -0.01 0.10 0.11 -0.11 0.02 0.02 -0.02 17 16 -0.01 -0.01 0.00 -0.10 -0.23 0.03 -0.02 -0.04 0.01 18 1 -0.01 -0.07 0.05 -0.03 -0.04 0.01 0.00 0.04 -0.03 19 1 0.15 -0.17 -0.08 -0.04 0.04 0.01 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1247.4505 1306.9890 1329.1563 Red. masses -- 1.3867 1.3223 1.2337 Frc consts -- 1.2714 1.3308 1.2841 IR Inten -- 0.5218 14.4930 20.5988 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 -0.02 0.01 0.03 2 6 0.03 0.01 -0.02 0.05 -0.05 -0.05 -0.02 -0.02 0.02 3 6 -0.08 0.01 0.08 -0.02 -0.02 0.04 0.06 -0.03 -0.05 4 6 0.00 -0.11 0.06 -0.02 -0.04 0.04 0.02 -0.07 0.02 5 6 0.01 0.02 -0.03 -0.02 0.09 0.00 0.01 0.01 -0.03 6 6 0.00 0.01 -0.01 -0.02 -0.01 0.05 0.01 0.04 -0.01 7 1 -0.08 0.13 0.02 -0.22 0.32 0.09 -0.25 0.34 0.12 8 1 0.02 0.04 -0.02 0.14 0.38 -0.16 -0.02 0.02 0.03 9 1 0.28 -0.57 -0.27 -0.05 0.17 0.06 -0.08 0.12 0.08 10 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.03 0.01 11 6 0.01 0.03 -0.03 0.00 0.01 0.00 0.02 0.00 -0.02 12 1 -0.24 0.56 0.21 0.07 -0.15 -0.10 -0.05 0.16 0.04 13 1 -0.01 0.02 0.00 0.19 0.01 -0.39 -0.02 0.03 0.02 14 1 -0.07 -0.01 0.08 0.20 0.06 -0.23 -0.32 -0.11 0.39 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.06 0.07 0.26 -0.19 0.12 0.41 -0.32 19 1 0.10 -0.12 -0.05 0.23 -0.32 -0.09 -0.23 0.35 0.09 37 38 39 A A A Frequencies -- 1345.3505 1372.8238 1431.2175 Red. masses -- 1.3874 2.3795 4.1647 Frc consts -- 1.4795 2.6423 5.0262 IR Inten -- 4.0480 24.6528 14.6162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.03 0.01 -0.05 -0.14 -0.07 0.22 2 6 -0.05 0.03 0.04 0.04 0.04 -0.03 0.10 -0.18 -0.12 3 6 0.05 -0.03 -0.04 -0.14 -0.03 0.16 -0.10 0.00 0.11 4 6 -0.02 0.07 0.00 0.03 0.18 -0.12 0.01 0.12 -0.06 5 6 0.01 -0.08 0.01 -0.01 -0.03 0.05 0.06 -0.20 -0.06 6 6 0.03 0.00 -0.05 -0.02 -0.05 0.03 0.09 0.20 -0.14 7 1 -0.22 0.27 0.11 -0.28 0.35 0.13 0.00 0.01 -0.01 8 1 -0.10 -0.25 0.12 0.03 -0.02 -0.03 0.08 0.45 -0.04 9 1 0.04 -0.14 -0.04 0.21 -0.36 -0.19 -0.13 0.35 0.20 10 6 0.00 -0.05 0.02 0.04 -0.07 -0.01 0.00 0.03 -0.01 11 6 -0.04 0.01 0.04 0.05 -0.06 -0.02 -0.01 0.00 0.01 12 1 -0.08 0.14 0.09 0.17 -0.38 -0.11 -0.10 0.33 0.14 13 1 -0.13 -0.01 0.28 0.00 -0.05 0.02 -0.16 0.14 0.33 14 1 0.29 0.11 -0.37 -0.08 -0.07 0.12 0.05 0.03 -0.08 15 8 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 0.01 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.33 -0.27 0.07 0.14 -0.13 -0.05 -0.09 0.08 19 1 0.22 -0.34 -0.07 -0.24 0.36 0.07 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1514.6542 1628.9387 1759.6000 Red. masses -- 10.2354 8.8667 9.9105 Frc consts -- 13.8351 13.8618 18.0789 IR Inten -- 197.7416 41.9939 2.2379 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.42 -0.14 0.03 0.46 0.01 0.00 -0.02 0.01 2 6 0.04 -0.36 0.04 0.04 -0.44 -0.05 0.04 -0.05 -0.03 3 6 -0.01 0.02 -0.03 -0.02 -0.02 0.03 -0.12 0.63 -0.15 4 6 -0.02 0.04 -0.01 -0.02 -0.03 0.03 -0.19 0.03 0.19 5 6 0.25 -0.22 -0.29 -0.16 0.23 0.26 -0.01 -0.01 0.02 6 6 -0.24 0.07 0.47 0.14 -0.21 -0.29 0.02 -0.01 -0.03 7 1 0.01 -0.05 -0.02 0.02 0.00 -0.03 -0.12 -0.15 0.19 8 1 -0.05 0.20 -0.06 -0.18 -0.17 0.21 0.00 0.00 -0.03 9 1 -0.14 -0.13 0.00 -0.13 -0.02 0.13 -0.05 0.12 0.03 10 6 -0.02 0.01 0.02 -0.02 0.07 -0.01 0.11 -0.49 0.11 11 6 -0.02 0.02 0.02 0.05 -0.03 -0.04 0.14 -0.06 -0.12 12 1 0.05 0.01 -0.19 -0.01 -0.15 0.08 -0.04 0.03 0.05 13 1 -0.14 0.10 0.07 -0.12 -0.15 0.27 -0.01 -0.01 0.00 14 1 0.03 0.03 -0.05 0.01 -0.04 0.03 0.03 -0.09 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.08 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.05 0.01 -0.05 0.01 0.04 0.18 -0.14 -0.14 19 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.07 0.02 -0.08 43 44 45 A A A Frequencies -- 1766.0363 2723.5106 2727.4248 Red. masses -- 9.7995 1.0946 1.0950 Frc consts -- 18.0075 4.7837 4.7991 IR Inten -- 2.7936 37.6646 40.9940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.10 0.24 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.46 -0.26 -0.37 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.03 0.09 0.03 0.05 -0.06 -0.28 -0.39 0.47 8 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 9 1 -0.04 0.02 0.03 -0.01 -0.01 0.02 0.06 0.07 -0.08 10 6 0.05 -0.20 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 11 6 -0.37 0.19 0.30 0.00 -0.08 0.04 0.00 -0.01 0.01 12 1 0.06 -0.09 -0.02 -0.04 -0.07 0.12 0.00 0.00 0.00 13 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 -0.08 0.27 -0.02 -0.28 0.67 -0.02 -0.04 0.09 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.06 -0.06 0.06 -0.05 -0.05 -0.48 0.42 0.33 19 1 -0.11 -0.16 0.20 0.32 0.31 -0.49 0.04 0.04 -0.06 46 47 48 A A A Frequencies -- 2738.0417 2743.2702 2752.8765 Red. masses -- 1.0729 1.0698 1.0737 Frc consts -- 4.7392 4.7433 4.7940 IR Inten -- 101.2482 25.7489 118.3077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.02 -0.04 2 6 0.01 0.01 -0.01 -0.02 -0.03 0.03 0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 7 1 -0.01 -0.02 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 8 1 0.04 -0.04 -0.06 -0.37 0.38 0.57 -0.28 0.28 0.42 9 1 -0.08 -0.08 0.10 0.31 0.31 -0.39 -0.41 -0.41 0.51 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 -0.46 0.79 -0.05 -0.08 0.14 0.01 0.02 -0.03 13 1 -0.01 0.17 0.00 0.00 -0.08 0.00 0.01 -0.24 0.00 14 1 0.05 -0.11 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 0.05 -0.05 -0.04 -0.07 0.06 0.05 19 1 -0.04 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2770.6100 2779.7808 2787.8812 Red. masses -- 1.0747 1.0550 1.0545 Frc consts -- 4.8606 4.8031 4.8287 IR Inten -- 212.3956 225.8454 117.2324 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 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 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.01 -0.02 -0.17 -0.20 0.27 -0.28 -0.33 0.45 8 1 -0.10 0.11 0.16 0.00 0.00 0.00 -0.02 0.02 0.04 9 1 -0.06 -0.06 0.07 0.00 0.00 0.00 -0.04 -0.04 0.04 10 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 11 6 0.01 0.00 -0.01 0.04 -0.02 -0.03 -0.02 0.01 0.02 12 1 0.04 0.07 -0.13 -0.01 -0.02 0.03 0.01 0.02 -0.03 13 1 -0.04 0.94 0.02 0.00 -0.11 0.00 0.00 0.09 0.00 14 1 -0.04 0.10 -0.01 -0.20 0.53 -0.04 0.12 -0.31 0.02 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.02 0.24 -0.18 -0.17 0.39 -0.31 -0.29 19 1 -0.05 -0.06 0.08 -0.28 -0.33 0.46 0.16 0.19 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1393.607751650.412371937.22344 X 0.99132 -0.10638 -0.07720 Y 0.10518 0.99426 -0.01952 Z 0.07883 0.01123 0.99682 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06215 0.05248 0.04471 Rotational constants (GHZ): 1.29501 1.09351 0.93161 1 imaginary frequencies ignored. Zero-point vibrational energy 344576.0 (Joules/Mol) 82.35563 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.48 134.29 199.14 238.94 309.09 (Kelvin) 355.53 410.64 460.85 474.83 574.84 611.35 650.34 698.23 790.30 858.34 866.03 1033.63 1125.45 1183.82 1209.59 1255.07 1315.36 1362.03 1366.49 1406.63 1417.41 1481.00 1495.00 1631.98 1653.64 1698.22 1704.41 1794.80 1880.46 1912.36 1935.66 1975.18 2059.20 2179.25 2343.68 2531.67 2540.93 3918.52 3924.15 3939.43 3946.95 3960.77 3986.28 3999.48 4011.13 Zero-point correction= 0.131242 (Hartree/Particle) Thermal correction to Energy= 0.141606 Thermal correction to Enthalpy= 0.142550 Thermal correction to Gibbs Free Energy= 0.095261 Sum of electronic and zero-point Energies= 0.140422 Sum of electronic and thermal Energies= 0.150786 Sum of electronic and thermal Enthalpies= 0.151730 Sum of electronic and thermal Free Energies= 0.104441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.859 38.912 99.528 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.878 Vibrational 87.082 32.950 28.385 Vibration 1 0.595 1.977 4.775 Vibration 2 0.602 1.954 3.589 Vibration 3 0.614 1.915 2.826 Vibration 4 0.624 1.884 2.480 Vibration 5 0.645 1.818 2.002 Vibration 6 0.661 1.768 1.751 Vibration 7 0.683 1.701 1.501 Vibration 8 0.706 1.635 1.309 Vibration 9 0.713 1.616 1.260 Vibration 10 0.766 1.471 0.964 Vibration 11 0.787 1.416 0.875 Vibration 12 0.811 1.356 0.790 Vibration 13 0.841 1.283 0.696 Vibration 14 0.905 1.141 0.546 Vibration 15 0.954 1.039 0.456 Vibration 16 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.152409D-43 -43.816989 -100.892346 Total V=0 0.354843D+17 16.550036 38.107867 Vib (Bot) 0.235610D-57 -57.627806 -132.692927 Vib (Bot) 1 0.404722D+01 0.607157 1.398031 Vib (Bot) 2 0.220152D+01 0.342724 0.789150 Vib (Bot) 3 0.146974D+01 0.167240 0.385084 Vib (Bot) 4 0.121505D+01 0.084594 0.194785 Vib (Bot) 5 0.922715D+00 -0.034932 -0.080435 Vib (Bot) 6 0.790912D+00 -0.101872 -0.234569 Vib (Bot) 7 0.671702D+00 -0.172824 -0.397941 Vib (Bot) 8 0.586778D+00 -0.231526 -0.533109 Vib (Bot) 9 0.566148D+00 -0.247070 -0.568900 Vib (Bot) 10 0.446259D+00 -0.350413 -0.806856 Vib (Bot) 11 0.411684D+00 -0.385436 -0.887499 Vib (Bot) 12 0.378769D+00 -0.421626 -0.970830 Vib (Bot) 13 0.343061D+00 -0.464628 -1.069846 Vib (Bot) 14 0.285898D+00 -0.543789 -1.252120 Vib (Bot) 15 0.251177D+00 -0.600020 -1.381598 Vib (Bot) 16 0.247579D+00 -0.606285 -1.396024 Vib (V=0) 0.548554D+03 2.739219 6.307286 Vib (V=0) 1 0.457799D+01 0.660675 1.521260 Vib (V=0) 2 0.275759D+01 0.440530 1.014357 Vib (V=0) 3 0.205246D+01 0.312275 0.719039 Vib (V=0) 4 0.181390D+01 0.258615 0.595482 Vib (V=0) 5 0.154948D+01 0.190185 0.437918 Vib (V=0) 6 0.143570D+01 0.157065 0.361655 Vib (V=0) 7 0.133737D+01 0.126250 0.290703 Vib (V=0) 8 0.127091D+01 0.104116 0.239736 Vib (V=0) 9 0.125533D+01 0.098758 0.227399 Vib (V=0) 10 0.117018D+01 0.068254 0.157161 Vib (V=0) 11 0.114768D+01 0.059819 0.137739 Vib (V=0) 12 0.112727D+01 0.052027 0.119797 Vib (V=0) 13 0.110638D+01 0.043902 0.101089 Vib (V=0) 14 0.107597D+01 0.031799 0.073220 Vib (V=0) 15 0.105954D+01 0.025119 0.057839 Vib (V=0) 16 0.105794D+01 0.024460 0.056322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.755619D+06 5.878303 13.535292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078706 0.000005474 0.000038252 2 6 0.000517162 -0.001585418 -0.002963970 3 6 -0.000029178 0.000033500 -0.000016286 4 6 -0.000020072 -0.000011019 -0.000030259 5 6 0.001087534 0.001148805 -0.005478350 6 6 0.000017732 -0.000038049 0.000033320 7 1 0.000013666 -0.000007075 0.000009867 8 1 0.000008033 -0.000007131 -0.000012005 9 1 0.000002968 0.000002522 -0.000014866 10 6 -0.000009510 0.000017020 0.000004449 11 6 -0.000032560 -0.000015029 0.000032641 12 1 0.000011021 -0.000022984 0.000011705 13 1 0.000025269 0.000013957 -0.000008245 14 1 0.000025911 -0.000008163 -0.000002094 15 8 0.000079434 0.000002698 -0.000016473 16 8 -0.001127437 -0.001027672 0.005418497 17 16 -0.000694827 0.001493543 0.002994078 18 1 0.000026578 0.000003374 0.000000036 19 1 0.000019571 0.000001647 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478350 RMS 0.001238804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005567894 RMS 0.000695462 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 --- 0.00213 0.01033 0.01089 0.01237 0.01692 Eigenvalues --- 0.01880 0.01934 0.02007 0.02374 0.02546 Eigenvalues --- 0.02953 0.03333 0.04309 0.04489 0.04675 Eigenvalues --- 0.06828 0.07840 0.08531 0.08590 0.09708 Eigenvalues --- 0.10073 0.10383 0.10682 0.10796 0.10890 Eigenvalues --- 0.13931 0.14789 0.15140 0.16077 0.18537 Eigenvalues --- 0.21528 0.25990 0.26494 0.26838 0.26911 Eigenvalues --- 0.27348 0.27928 0.28034 0.28094 0.36591 Eigenvalues --- 0.37086 0.38306 0.42002 0.45388 0.51670 Eigenvalues --- 0.55786 0.63951 0.75604 0.768601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 58.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049275 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60640 0.00010 0.00000 0.00015 0.00015 2.60654 R2 2.68154 0.00005 0.00000 0.00004 0.00004 2.68158 R3 2.06053 0.00001 0.00000 0.00001 0.00001 2.06054 R4 2.79475 0.00002 0.00000 0.00007 0.00007 2.79481 R5 2.06119 -0.00001 0.00000 -0.00006 -0.00006 2.06113 R6 4.45849 0.00345 0.00000 0.00000 0.00000 4.45849 R7 2.80997 -0.00001 0.00000 -0.00004 -0.00004 2.80993 R8 2.53534 -0.00004 0.00000 -0.00001 -0.00001 2.53533 R9 2.80860 0.00001 0.00000 0.00000 0.00000 2.80860 R10 2.53295 -0.00003 0.00000 -0.00001 -0.00001 2.53294 R11 2.61445 0.00007 0.00000 0.00015 0.00015 2.61460 R12 2.06264 -0.00002 0.00000 -0.00013 -0.00013 2.06251 R13 3.70392 0.00557 0.00000 0.00000 0.00000 3.70392 R14 2.04987 0.00003 0.00000 0.00011 0.00011 2.04997 R15 2.04108 0.00001 0.00000 0.00004 0.00004 2.04112 R16 2.04059 -0.00002 0.00000 -0.00008 -0.00008 2.04051 R17 2.04341 -0.00002 0.00000 -0.00009 -0.00009 2.04333 R18 2.04194 0.00000 0.00000 0.00003 0.00003 2.04197 R19 2.69057 -0.00007 0.00000 -0.00026 -0.00026 2.69031 R20 2.75950 -0.00001 0.00000 -0.00018 -0.00018 2.75932 A1 2.09172 -0.00001 0.00000 0.00001 0.00001 2.09173 A2 2.10790 0.00000 0.00000 0.00001 0.00001 2.10792 A3 2.07617 0.00000 0.00000 0.00003 0.00003 2.07620 A4 2.09775 -0.00002 0.00000 -0.00010 -0.00010 2.09765 A5 2.10675 0.00001 0.00000 0.00003 0.00003 2.10678 A6 2.02879 0.00001 0.00000 0.00006 0.00006 2.02886 A7 2.01476 0.00003 0.00000 0.00022 0.00022 2.01497 A8 2.11598 -0.00002 0.00000 -0.00018 -0.00018 2.11580 A9 2.15227 -0.00001 0.00000 -0.00003 -0.00003 2.15224 A10 2.01395 0.00001 0.00000 0.00007 0.00007 2.01403 A11 2.16346 -0.00001 0.00000 -0.00004 -0.00004 2.16342 A12 2.10568 0.00000 0.00000 -0.00003 -0.00003 2.10565 A13 2.09641 0.00000 0.00000 -0.00008 -0.00008 2.09633 A14 2.04242 0.00000 0.00000 0.00027 0.00027 2.04269 A15 1.60892 -0.00001 0.00000 -0.00018 -0.00018 1.60874 A16 2.11481 0.00000 0.00000 -0.00007 -0.00007 2.11474 A17 1.66268 -0.00010 0.00000 -0.00041 -0.00041 1.66227 A18 1.66641 0.00007 0.00000 0.00015 0.00015 1.66656 A19 2.06316 -0.00001 0.00000 0.00022 0.00022 2.06338 A20 2.09252 0.00000 0.00000 -0.00004 -0.00004 2.09248 A21 2.11574 0.00000 0.00000 -0.00013 -0.00013 2.11561 A22 2.15260 -0.00001 0.00000 -0.00015 -0.00015 2.15245 A23 2.15853 -0.00001 0.00000 -0.00007 -0.00007 2.15845 A24 1.97202 0.00002 0.00000 0.00023 0.00023 1.97225 A25 2.15509 -0.00001 0.00000 -0.00004 -0.00004 2.15505 A26 2.15499 -0.00001 0.00000 -0.00018 -0.00018 2.15481 A27 1.97310 0.00002 0.00000 0.00023 0.00023 1.97333 A28 2.09346 -0.00020 0.00000 0.00028 0.00028 2.09374 A29 2.29929 0.00009 0.00000 0.00117 0.00117 2.30046 D1 0.45343 -0.00001 0.00000 -0.00041 -0.00041 0.45301 D2 -3.03472 -0.00001 0.00000 -0.00042 -0.00042 -3.03515 D3 -2.81988 0.00000 0.00000 0.00005 0.00005 -2.81983 D4 -0.02484 -0.00001 0.00000 0.00004 0.00004 -0.02480 D5 0.01874 0.00000 0.00000 -0.00003 -0.00003 0.01871 D6 2.99811 -0.00001 0.00000 0.00031 0.00031 2.99841 D7 -2.99353 -0.00001 0.00000 -0.00049 -0.00049 -2.99402 D8 -0.01417 -0.00002 0.00000 -0.00015 -0.00015 -0.01431 D9 -0.43430 -0.00001 0.00000 0.00036 0.00036 -0.43394 D10 2.68750 0.00001 0.00000 0.00043 0.00043 2.68792 D11 3.03893 0.00000 0.00000 0.00038 0.00038 3.03931 D12 -0.12246 0.00001 0.00000 0.00044 0.00044 -0.12202 D13 -0.01980 0.00002 0.00000 0.00004 0.00004 -0.01976 D14 3.10666 0.00004 0.00000 0.00049 0.00049 3.10715 D15 -3.14113 0.00001 0.00000 -0.00003 -0.00003 -3.14116 D16 -0.01468 0.00002 0.00000 0.00042 0.00042 -0.01426 D17 0.02327 -0.00001 0.00000 0.00023 0.00023 0.02350 D18 -3.12794 0.00000 0.00000 0.00039 0.00039 -3.12756 D19 -3.13971 0.00001 0.00000 0.00030 0.00030 -3.13941 D20 -0.00774 0.00002 0.00000 0.00046 0.00046 -0.00728 D21 0.47904 -0.00002 0.00000 -0.00048 -0.00048 0.47856 D22 -2.91822 0.00002 0.00000 0.00001 0.00001 -2.91821 D23 -1.22039 0.00010 0.00000 0.00012 0.00012 -1.22027 D24 -2.64796 -0.00003 0.00000 -0.00091 -0.00091 -2.64887 D25 0.23796 0.00001 0.00000 -0.00042 -0.00042 0.23754 D26 1.93580 0.00009 0.00000 -0.00032 -0.00032 1.93548 D27 -0.00518 -0.00002 0.00000 -0.00058 -0.00058 -0.00576 D28 3.13388 0.00000 0.00000 -0.00012 -0.00012 3.13376 D29 3.12052 0.00000 0.00000 -0.00011 -0.00011 3.12041 D30 -0.02361 0.00001 0.00000 0.00035 0.00035 -0.02326 D31 -0.49217 0.00002 0.00000 0.00046 0.00046 -0.49170 D32 2.81391 0.00002 0.00000 0.00011 0.00011 2.81402 D33 2.91586 -0.00003 0.00000 -0.00010 -0.00010 2.91577 D34 -0.06124 -0.00002 0.00000 -0.00045 -0.00045 -0.06169 D35 1.17649 -0.00006 0.00000 0.00000 0.00000 1.17649 D36 -1.80062 -0.00005 0.00000 -0.00036 -0.00036 -1.80097 D37 0.99515 0.00001 0.00000 0.00031 0.00031 0.99545 D38 -1.10823 0.00002 0.00000 0.00045 0.00045 -1.10777 D39 3.04440 0.00002 0.00000 0.00057 0.00057 3.04497 D40 -1.87909 0.00000 0.00000 -0.00069 -0.00069 -1.87977 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002320 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-1.752849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,3.4165174139,-0.9255748568,-0.5153244694|C,2 .1481833272,-1.4471273235,-0.3682552432|C,0.9776289104,-0.7179882446,- 0.902437094|C,1.1522316339,0.7515656866,-1.0473854521|C,2.4695210741,1 .2830334291,-0.6100893604|C,3.5923555995,0.4758362653,-0.6521403011|H, -0.2739459706,-2.4313877073,-1.1413813352|H,4.2966849182,-1.5598775319 ,-0.4062178545|H,2.0027069521,-2.5084380023,-0.1629254158|C,-0.1461751 349,-1.3642013081,-1.2480978432|C,0.2175303237,1.5706742485,-1.5493917 398|H,2.555769983,2.3655464425,-0.5000764401|H,4.5906535934,0.89977903 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:16:15 2017.