Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8824. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81389 -0.70049 -0.00042 C 0.82863 0.71625 -0.00038 C 2.07468 1.38179 -0.00031 C 3.27784 0.68245 -0.0003 C 3.26345 -0.71635 -0.00034 C 2.04625 -1.39101 -0.00038 C -0.37809 -1.54314 -0.00045 C -0.34609 1.5797 -0.00038 H 2.08902 2.47194 -0.00027 H 4.22405 1.22056 -0.00027 H 4.19843 -1.27375 -0.00034 H 2.03902 -2.48123 -0.0004 H -0.60646 -2.07865 -0.91004 H -0.58187 2.10738 -0.9109 S -2.1661 -0.00006 0.0005 O -2.81315 -0.00303 -1.26583 O -2.81191 -0.00311 1.26747 H -0.58141 2.10796 0.90994 H -0.606 -2.07933 0.90886 Add virtual bond connecting atoms S15 and C7 Dist= 4.46D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.55D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4168 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4126 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4598 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4126 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4579 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3917 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3618 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0785 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.41 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0785 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4221 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4221 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6669 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8539 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4792 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.7035 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.7207 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.5758 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7252 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8609 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.4139 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5782 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2054 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2164 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5878 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2128 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1995 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7384 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8828 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3787 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.3184 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.9477 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 117.3169 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 99.4525 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 114.7303 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 99.4555 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.771 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 102.7254 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 117.7695 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.9708 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 115.1672 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 98.9743 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.7524 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.0438 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.0456 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1608 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1627 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 125.9252 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9984 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.998 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0013 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0014 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 108.564 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0234 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -108.6137 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -71.4378 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9748 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 71.3846 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0015 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9997 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0012 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.4097 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.023 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 107.4593 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.592 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9752 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -72.539 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0014 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9984 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0004 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9998 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0014 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9997 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9985 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0249 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 108.5565 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -108.5087 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3567 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -12.8251 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 130.1097 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.406 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -130.0624 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 12.8724 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0249 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -108.4283 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 108.3804 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.2562 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 12.8527 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -130.3386 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.3055 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 130.291 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -12.9003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813888 -0.700486 -0.000416 2 6 0 0.828629 0.716252 -0.000380 3 6 0 2.074679 1.381788 -0.000307 4 6 0 3.277838 0.682448 -0.000301 5 6 0 3.263453 -0.716347 -0.000338 6 6 0 2.046254 -1.391011 -0.000380 7 6 0 -0.378093 -1.543137 -0.000451 8 6 0 -0.346090 1.579699 -0.000375 9 1 0 2.089016 2.471935 -0.000273 10 1 0 4.224047 1.220563 -0.000269 11 1 0 4.198432 -1.273751 -0.000336 12 1 0 2.039020 -2.481231 -0.000404 13 1 0 -0.606458 -2.078653 -0.910044 14 1 0 -0.581874 2.107383 -0.910901 15 16 0 -2.166103 -0.000063 0.000503 16 8 0 -2.813145 -0.003030 -1.265834 17 8 0 -2.811914 -0.003106 1.267468 18 1 0 -0.581411 2.107961 0.909936 19 1 0 -0.606000 -2.079332 0.908858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416814 0.000000 3 C 2.434226 1.412649 0.000000 4 C 2.825518 2.449442 1.391642 0.000000 5 C 2.449616 2.825015 2.411504 1.398869 0.000000 6 C 1.412640 2.433756 2.772944 2.411645 1.391670 7 C 1.459754 2.561448 3.817234 4.280077 3.734225 8 C 2.558279 1.457911 2.428845 3.733351 4.277923 9 H 3.419094 2.161250 1.090242 2.148386 3.397712 10 H 3.914027 3.432665 2.155406 1.088521 2.162028 11 H 3.432749 3.913525 3.400325 2.161991 1.088524 12 H 2.161481 3.418909 3.863183 3.397578 2.148034 13 H 2.178108 3.270849 4.471103 4.851708 4.202339 14 H 3.265158 2.180324 2.900507 4.213907 4.856862 15 S 3.061200 3.079209 4.460241 5.486558 5.476600 16 O 3.904241 3.921895 5.235466 6.258716 6.247827 17 O 3.903884 3.921539 5.234881 6.257979 6.247090 18 H 3.265421 2.180308 2.900118 4.213600 4.856778 19 H 2.178091 3.271110 4.471238 4.851618 4.202027 6 7 8 9 10 6 C 0.000000 7 C 2.429115 0.000000 8 C 3.814240 3.123000 0.000000 9 H 3.863183 4.712476 2.593420 0.000000 10 H 3.400456 5.368215 4.584226 2.474730 0.000000 11 H 2.155370 4.584446 5.366083 4.298814 2.494445 12 H 1.090244 2.592770 4.709554 4.953419 4.298560 13 H 2.887425 1.079948 3.778733 5.366667 5.919991 14 H 4.469325 3.767856 1.078471 2.845311 4.971174 15 S 4.436067 2.361791 2.410000 4.921059 6.505686 16 O 5.209763 3.146840 3.192613 5.635449 7.254027 17 O 5.209176 3.146871 3.192646 5.634901 7.253225 18 H 4.469463 3.768376 1.078473 2.844668 4.970752 19 H 2.887032 1.079949 3.779255 5.366905 5.919897 11 12 13 14 15 11 H 0.000000 12 H 2.474079 0.000000 13 H 4.956047 2.826317 0.000000 14 H 5.925581 5.362225 4.186108 0.000000 15 S 6.490731 4.882546 2.753565 2.789582 0.000000 16 O 7.237294 5.593416 3.050289 3.091664 1.422070 17 O 7.236492 5.592867 3.730078 3.764642 1.422069 18 H 5.925493 5.362467 4.565160 1.820837 2.789639 19 H 4.955620 2.825670 1.818902 4.565160 2.753614 16 17 18 19 16 O 0.000000 17 O 2.533302 0.000000 18 H 3.764425 3.091857 0.000000 19 H 3.729853 3.050470 4.187365 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 0.813888 -0.700486 -0.000416 2 6 0 0.828629 0.716252 -0.000380 3 6 0 2.074679 1.381788 -0.000307 4 6 0 3.277838 0.682448 -0.000301 5 6 0 3.263453 -0.716347 -0.000338 6 6 0 2.046254 -1.391011 -0.000380 7 6 0 -0.378093 -1.543137 -0.000451 8 6 0 -0.346090 1.579699 -0.000375 9 1 0 2.089016 2.471935 -0.000273 10 1 0 4.224047 1.220563 -0.000269 11 1 0 4.198432 -1.273751 -0.000336 12 1 0 2.039020 -2.481231 -0.000404 13 1 0 -0.606458 -2.078653 -0.910044 14 1 0 -0.581874 2.107383 -0.910901 15 16 0 -2.166103 -0.000063 0.000503 16 8 0 -2.813145 -0.003030 -1.265834 17 8 0 -2.811914 -0.003106 1.267468 18 1 0 -0.581411 2.107961 0.909936 19 1 0 -0.606000 -2.079332 0.908858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3367844 0.5737347 0.5116185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6592540480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.396742353871E-01 A.U. after 23 cycles NFock= 22 Conv=0.54D-08 -V/T= 1.0012 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 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= 57 RMS=1.42D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=2.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.81D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=1.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.25D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.88D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.86D-07 Max=8.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.44D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.37D-08 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.31D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.03D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.19564 -1.10771 -1.10333 -0.99749 -0.98867 Alpha occ. eigenvalues -- -0.88766 -0.85287 -0.78007 -0.74347 -0.73123 Alpha occ. eigenvalues -- -0.63007 -0.58324 -0.58243 -0.57851 -0.55783 Alpha occ. eigenvalues -- -0.55394 -0.54549 -0.54008 -0.52422 -0.52271 Alpha occ. eigenvalues -- -0.46981 -0.45978 -0.45851 -0.45342 -0.45027 Alpha occ. eigenvalues -- -0.39187 -0.35841 -0.34794 -0.32021 Alpha virt. eigenvalues -- -0.07602 0.00484 0.00514 0.00740 0.05470 Alpha virt. eigenvalues -- 0.08914 0.09680 0.13608 0.15013 0.16251 Alpha virt. eigenvalues -- 0.17577 0.17764 0.17822 0.18442 0.20217 Alpha virt. eigenvalues -- 0.20408 0.20639 0.21088 0.21816 0.21927 Alpha virt. eigenvalues -- 0.22107 0.22263 0.22831 0.26152 0.26585 Alpha virt. eigenvalues -- 0.26791 0.28486 0.30956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973272 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166549 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143554 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143402 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167378 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.492216 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.484598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848247 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852237 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848449 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.831412 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832610 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.292515 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.716726 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.716715 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832620 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.831423 Mulliken charges: 1 1 C 0.026728 2 C 0.026212 3 C -0.166549 4 C -0.143554 5 C -0.143402 6 C -0.167378 7 C -0.492216 8 C -0.484598 9 H 0.151753 10 H 0.147763 11 H 0.147716 12 H 0.151551 13 H 0.168588 14 H 0.167390 15 S 1.707485 16 O -0.716726 17 O -0.716715 18 H 0.167380 19 H 0.168577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026728 2 C 0.026212 3 C -0.014797 4 C 0.004208 5 C 0.004313 6 C -0.015828 7 C -0.155051 8 C -0.149829 15 S 1.707485 16 O -0.716726 17 O -0.716715 APT charges: 1 1 C 0.026728 2 C 0.026212 3 C -0.166549 4 C -0.143554 5 C -0.143402 6 C -0.167378 7 C -0.492216 8 C -0.484598 9 H 0.151753 10 H 0.147763 11 H 0.147716 12 H 0.151551 13 H 0.168588 14 H 0.167390 15 S 1.707485 16 O -0.716726 17 O -0.716715 18 H 0.167380 19 H 0.168577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026728 2 C 0.026212 3 C -0.014797 4 C 0.004208 5 C 0.004313 6 C -0.015828 7 C -0.155051 8 C -0.149829 15 S 1.707485 16 O -0.716726 17 O -0.716715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0415 Y= -0.0099 Z= -0.0013 Tot= 3.0415 N-N= 3.296592540480D+02 E-N=-5.876688761376D+02 KE=-3.413647593975D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.727 2.505 126.931 -0.009 0.001 44.223 Calling FoFJK, ICntrl= 100147 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 0.000003662 0.000120843 -0.000001852 2 6 0.000001423 -0.000128073 -0.000001903 3 6 0.000042007 -0.000054562 0.000003596 4 6 -0.000036568 0.000019491 0.000000026 5 6 -0.000037757 -0.000019274 0.000000036 6 6 0.000045090 0.000053179 0.000003562 7 6 -0.053290143 0.045977414 0.000027493 8 6 -0.052943138 -0.045942224 0.000024671 9 1 0.000012664 0.000017103 -0.000000034 10 1 -0.000019938 -0.000003378 -0.000000227 11 1 -0.000020446 0.000004327 -0.000000232 12 1 0.000011278 -0.000015499 -0.000000051 13 1 -0.000020923 -0.000026044 0.000010093 14 1 -0.000019976 0.000033640 0.000009137 15 16 0.106367244 -0.000052251 -0.000050678 16 8 -0.000031207 0.000003761 0.000031572 17 8 -0.000031390 0.000003778 -0.000032570 18 1 -0.000015308 0.000039582 -0.000010805 19 1 -0.000016574 -0.000031813 -0.000011833 ------------------------------------------------------------------- Cartesian Forces: Max 0.106367244 RMS 0.019277056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066865455 RMS 0.009230020 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03474 -0.00337 -0.00320 0.00420 0.00962 Eigenvalues --- 0.01094 0.01149 0.01244 0.01755 0.02210 Eigenvalues --- 0.02238 0.02648 0.02725 0.02811 0.02950 Eigenvalues --- 0.03360 0.03431 0.03645 0.04340 0.04535 Eigenvalues --- 0.05065 0.05133 0.05384 0.06240 0.08723 Eigenvalues --- 0.10906 0.11061 0.11275 0.11298 0.13234 Eigenvalues --- 0.15050 0.15323 0.16505 0.23064 0.25695 Eigenvalues --- 0.25777 0.26212 0.26507 0.27086 0.27180 Eigenvalues --- 0.27774 0.28125 0.39356 0.40204 0.47315 Eigenvalues --- 0.49970 0.51298 0.52593 0.53443 0.54312 Eigenvalues --- 0.68233 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A24 1 0.68404 0.60468 -0.18318 -0.09780 -0.09772 A28 A30 D22 D19 D21 1 -0.09559 -0.09549 0.08450 0.08448 -0.08421 RFO step: Lambda0=7.484148494D-02 Lambda=-1.68281497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.04452137 RMS(Int)= 0.00488889 Iteration 2 RMS(Cart)= 0.00663498 RMS(Int)= 0.00094598 Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.00094591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67739 -0.00631 0.00000 0.00093 0.00062 2.67801 R2 2.66950 -0.00037 0.00000 0.00310 0.00307 2.67257 R3 2.75854 -0.00316 0.00000 -0.00964 -0.00957 2.74896 R4 2.66952 -0.00037 0.00000 0.00294 0.00287 2.67239 R5 2.75505 -0.00317 0.00000 -0.01788 -0.01820 2.73686 R6 2.62982 0.00031 0.00000 -0.00150 -0.00146 2.62836 R7 2.06026 0.00002 0.00000 0.00043 0.00043 2.06069 R8 2.64348 0.00075 0.00000 0.00056 0.00066 2.64414 R9 2.05701 -0.00002 0.00000 -0.00004 -0.00004 2.05696 R10 2.62987 0.00031 0.00000 -0.00140 -0.00133 2.62854 R11 2.05701 -0.00002 0.00000 -0.00002 -0.00002 2.05699 R12 2.06026 0.00002 0.00000 0.00049 0.00049 2.06075 R13 2.04081 0.00001 0.00000 -0.00199 -0.00199 2.03882 R14 4.46314 -0.06687 0.00000 0.01795 0.01829 4.48143 R15 2.04081 0.00001 0.00000 -0.00116 -0.00116 2.03965 R16 2.03802 0.00001 0.00000 -0.00795 -0.00795 2.03006 R17 4.55424 -0.06650 0.00000 0.25005 0.24999 4.80423 R18 2.03802 0.00001 0.00000 -0.00710 -0.00710 2.03091 R19 2.68732 -0.00001 0.00000 -0.00147 -0.00147 2.68585 R20 2.68732 -0.00001 0.00000 -0.00219 -0.00219 2.68513 A1 2.07113 0.00149 0.00000 -0.00314 -0.00311 2.06802 A2 2.19656 -0.00681 0.00000 0.01244 0.01193 2.20849 A3 2.01549 0.00532 0.00000 -0.00930 -0.00885 2.00664 A4 2.07177 0.00150 0.00000 -0.00084 -0.00063 2.07114 A5 2.19424 -0.00684 0.00000 0.00517 0.00423 2.19847 A6 2.01718 0.00533 0.00000 -0.00433 -0.00363 2.01355 A7 2.12451 -0.00134 0.00000 0.00258 0.00240 2.12691 A8 2.07451 0.00068 0.00000 -0.00241 -0.00232 2.07219 A9 2.08417 0.00066 0.00000 -0.00017 -0.00009 2.08408 A10 2.08703 -0.00016 0.00000 -0.00125 -0.00125 2.08578 A11 2.09798 0.00007 0.00000 0.00070 0.00070 2.09868 A12 2.09817 0.00009 0.00000 0.00055 0.00055 2.09872 A13 2.08720 -0.00016 0.00000 -0.00077 -0.00075 2.08645 A14 2.09811 0.00009 0.00000 0.00035 0.00033 2.09844 A15 2.09788 0.00007 0.00000 0.00043 0.00041 2.09829 A16 2.12474 -0.00133 0.00000 0.00342 0.00331 2.12805 A17 2.07490 0.00068 0.00000 -0.00182 -0.00176 2.07313 A18 2.08355 0.00066 0.00000 -0.00161 -0.00155 2.08200 A19 2.04759 0.00001 0.00000 0.01537 0.01549 2.06308 A20 1.81423 0.00001 0.00000 0.04080 0.04103 1.85526 A21 2.04757 0.00001 0.00000 0.00647 0.00689 2.05446 A22 1.73577 -0.00001 0.00000 -0.06670 -0.06612 1.66966 A23 2.00242 -0.00002 0.00000 0.02220 0.01932 2.02174 A24 1.73583 0.00000 0.00000 -0.04649 -0.04753 1.68830 A25 2.05549 0.00002 0.00000 0.03334 0.02959 2.08508 A26 1.79290 -0.00008 0.00000 -0.01349 -0.01379 1.77910 A27 2.05546 0.00002 0.00000 0.02418 0.02159 2.07705 A28 1.72737 0.00002 0.00000 -0.08251 -0.08187 1.64550 A29 2.01005 -0.00003 0.00000 0.03332 0.02705 2.03710 A30 1.72743 0.00003 0.00000 -0.05934 -0.05846 1.66897 A31 1.42685 0.01371 0.00000 -0.04495 -0.04519 1.38166 A32 1.92063 -0.00302 0.00000 -0.01311 -0.01315 1.90748 A33 1.92066 -0.00302 0.00000 0.00318 0.00296 1.92362 A34 1.92267 -0.00300 0.00000 -0.00662 -0.00699 1.91567 A35 1.92270 -0.00299 0.00000 0.01081 0.01036 1.93306 A36 2.19781 0.00233 0.00000 0.02382 0.02380 2.22161 D1 0.00000 0.00000 0.00000 -0.00026 -0.00059 -0.00059 D2 -3.14156 0.00000 0.00000 0.00830 0.00755 -3.13402 D3 3.14156 0.00000 0.00000 -0.00880 -0.00916 3.13240 D4 0.00000 0.00000 0.00000 -0.00024 -0.00103 -0.00103 D5 -0.00002 0.00000 0.00000 -0.00464 -0.00434 -0.00437 D6 3.14159 0.00000 0.00000 -0.00129 -0.00117 3.14042 D7 -3.14159 0.00000 0.00000 0.00303 0.00325 -3.13833 D8 0.00002 0.00000 0.00000 0.00637 0.00643 0.00645 D9 1.89480 0.00000 0.00000 -0.08966 -0.09016 1.80464 D10 -0.00041 0.00000 0.00000 -0.04149 -0.04279 -0.04320 D11 -1.89567 -0.00001 0.00000 -0.01385 -0.01418 -1.90985 D12 -1.24682 0.00000 0.00000 -0.09796 -0.09847 -1.34530 D13 3.14115 0.00000 0.00000 -0.04979 -0.05110 3.09005 D14 1.24590 -0.00001 0.00000 -0.02214 -0.02249 1.22340 D15 0.00003 0.00000 0.00000 0.00499 0.00514 0.00517 D16 -3.14159 0.00000 0.00000 0.00152 0.00150 -3.14009 D17 3.14159 0.00000 0.00000 -0.00271 -0.00214 3.13945 D18 -0.00002 0.00000 0.00000 -0.00618 -0.00579 -0.00581 D19 -1.87465 0.00001 0.00000 0.13471 0.13611 -1.73854 D20 0.00040 0.00000 0.00000 0.04074 0.04040 0.04080 D21 1.87552 0.00000 0.00000 -0.02913 -0.03005 1.84547 D22 1.26697 0.00001 0.00000 0.14303 0.14401 1.41098 D23 -3.14116 0.00000 0.00000 0.04906 0.04829 -3.09287 D24 -1.26604 0.00000 0.00000 -0.02081 -0.02215 -1.28820 D25 -0.00002 0.00000 0.00000 -0.00486 -0.00478 -0.00481 D26 3.14157 0.00000 0.00000 -0.00506 -0.00511 3.13646 D27 3.14159 0.00000 0.00000 -0.00137 -0.00111 3.14048 D28 -0.00001 0.00000 0.00000 -0.00156 -0.00144 -0.00145 D29 0.00000 0.00000 0.00000 -0.00008 -0.00020 -0.00020 D30 3.14159 0.00000 0.00000 -0.00022 -0.00031 3.14128 D31 -3.14159 0.00000 0.00000 0.00011 0.00012 -3.14147 D32 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 D33 0.00003 0.00000 0.00000 0.00485 0.00479 0.00482 D34 -3.14159 0.00000 0.00000 0.00149 0.00160 -3.13999 D35 -3.14157 0.00000 0.00000 0.00500 0.00489 -3.13667 D36 0.00001 0.00000 0.00000 0.00163 0.00170 0.00171 D37 0.00043 0.00000 0.00000 0.04414 0.04365 0.04408 D38 1.89467 0.00151 0.00000 0.02238 0.02249 1.91715 D39 -1.89383 -0.00151 0.00000 0.04783 0.04769 -1.84615 D40 -2.11807 -0.00001 0.00000 0.03947 0.04000 -2.07808 D41 -0.22384 0.00150 0.00000 0.01771 0.01884 -0.20501 D42 2.27084 -0.00153 0.00000 0.04317 0.04403 2.31488 D43 2.11893 0.00001 0.00000 0.04706 0.04558 2.16451 D44 -2.27002 0.00153 0.00000 0.02530 0.02442 -2.24560 D45 0.22467 -0.00150 0.00000 0.05076 0.04962 0.27429 D46 -0.00043 0.00000 0.00000 -0.04407 -0.04344 -0.04388 D47 -1.89243 -0.00152 0.00000 -0.01508 -0.01505 -1.90748 D48 1.89159 0.00152 0.00000 -0.05623 -0.05611 1.83548 D49 2.11632 0.00001 0.00000 -0.04230 -0.04254 2.07378 D50 0.22432 -0.00151 0.00000 -0.01330 -0.01414 0.21018 D51 -2.27484 0.00153 0.00000 -0.05446 -0.05521 -2.33005 D52 -2.11718 -0.00001 0.00000 -0.04433 -0.04298 -2.16017 D53 2.27401 -0.00153 0.00000 -0.01534 -0.01459 2.25942 D54 -0.22515 0.00151 0.00000 -0.05650 -0.05565 -0.28081 Item Value Threshold Converged? Maximum Force 0.066865 0.000450 NO RMS Force 0.009230 0.000300 NO Maximum Displacement 0.162984 0.001800 NO RMS Displacement 0.047766 0.001200 NO Predicted change in Energy= 1.799072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819451 -0.678419 -0.021134 2 6 0 0.851414 0.738362 -0.021278 3 6 0 2.106962 1.388626 0.003918 4 6 0 3.302002 0.677254 0.022539 5 6 0 3.271367 -0.721629 0.022206 6 6 0 2.046687 -1.380863 0.003513 7 6 0 -0.368508 -1.517883 -0.034100 8 6 0 -0.301253 1.615101 -0.035665 9 1 0 2.132677 2.478792 0.005267 10 1 0 4.253978 1.204856 0.036951 11 1 0 4.199503 -1.290157 0.036379 12 1 0 2.027643 -2.471200 0.004856 13 1 0 -0.647486 -1.992405 -0.962011 14 1 0 -0.616064 2.058952 -0.961913 15 16 0 -2.225318 -0.044727 0.042953 16 8 0 -2.893540 -0.065515 -1.211286 17 8 0 -2.817542 -0.068342 1.334348 18 1 0 -0.572734 2.133834 0.865569 19 1 0 -0.605072 -2.066758 0.864643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417141 0.000000 3 C 2.435361 1.414170 0.000000 4 C 2.828924 2.451741 1.390869 0.000000 5 C 2.452679 2.826594 2.410259 1.399218 0.000000 6 C 1.414264 2.433189 2.770145 2.410814 1.390963 7 C 1.454688 2.564960 3.818009 4.277205 3.726376 8 C 2.552729 1.448282 2.419164 3.723760 4.269340 9 H 3.419538 2.161351 1.090470 2.147827 3.396998 10 H 3.917406 3.434887 2.155120 1.088499 2.162657 11 H 3.435444 3.915087 3.399362 2.162500 1.088513 12 H 2.162051 3.418404 3.860641 3.396626 2.146660 13 H 2.182594 3.254039 4.466696 4.867738 4.235678 14 H 3.230939 2.186834 2.965979 4.269599 4.879778 15 S 3.110675 3.175474 4.563406 5.574311 5.538246 16 O 3.946950 4.010862 5.347547 6.360720 6.321239 17 O 3.929026 3.993712 5.305048 6.302822 6.262851 18 H 3.260857 2.182209 2.911794 4.224441 4.862308 19 H 2.177465 3.282515 4.476121 4.848089 4.188777 6 7 8 9 10 6 C 0.000000 7 C 2.419371 0.000000 8 C 3.806594 3.133707 0.000000 9 H 3.860614 4.714965 2.582954 0.000000 10 H 3.399881 5.365234 4.574244 2.474639 0.000000 11 H 2.154976 4.574227 5.357473 4.298571 2.495607 12 H 1.090504 2.579122 4.703536 4.951107 4.297788 13 H 2.926566 1.078896 3.740601 5.353181 5.936729 14 H 4.455852 3.703494 1.074264 2.944024 5.044256 15 S 4.476254 2.371471 2.542290 5.036039 6.598695 16 O 5.254685 3.141803 3.305526 5.763363 7.366067 17 O 5.211003 3.157782 3.323045 5.723550 7.301415 18 H 4.467393 3.766451 1.074714 2.859784 4.984652 19 H 2.871206 1.079336 3.802492 5.375484 5.915987 11 12 13 14 15 11 H 0.000000 12 H 2.472414 0.000000 13 H 4.998324 2.884509 0.000000 14 H 5.950025 5.333489 4.051479 0.000000 15 S 6.544423 4.896622 2.700548 2.832829 0.000000 16 O 7.305318 5.611093 2.969815 3.124491 1.421291 17 O 7.239922 5.569299 3.699246 3.826840 1.420911 18 H 5.931737 5.358089 4.513478 1.829529 2.855497 19 H 4.936909 2.798928 1.828659 4.511974 2.718268 16 17 18 19 16 O 0.000000 17 O 2.546770 0.000000 18 H 3.812690 3.179386 0.000000 19 H 3.681242 3.018163 4.200716 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 0.817783 -0.679607 -0.031911 2 6 0 0.871598 0.736509 -0.029085 3 6 0 2.136882 1.367266 0.003764 4 6 0 3.320696 0.637498 0.027033 5 6 0 3.268486 -0.760742 0.023772 6 6 0 2.033894 -1.400957 -0.002435 7 6 0 -0.382904 -1.500608 -0.052563 8 6 0 -0.267319 1.630963 -0.047578 9 1 0 2.179404 2.456901 0.007403 10 1 0 4.280612 1.150313 0.047316 11 1 0 4.187658 -1.343555 0.041523 12 1 0 1.998026 -2.490870 -0.003349 13 1 0 -0.664434 -1.969000 -0.982815 14 1 0 -0.570518 2.081382 -0.974528 15 16 0 -2.217137 0.000886 0.017996 16 8 0 -2.879195 -0.007197 -1.239653 17 8 0 -2.816231 -0.016043 1.306323 18 1 0 -0.535358 2.152108 0.853295 19 1 0 -0.632487 -2.047475 0.843880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3307524 0.5599681 0.5010669 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 328.5502281231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001038 -0.001338 0.004533 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574489975957E-01 A.U. after 19 cycles NFock= 18 Conv=0.96D-08 -V/T= 1.0017 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 0.000885388 -0.001652016 -0.000336736 2 6 0.001291737 0.000944346 -0.000299597 3 6 0.000315192 -0.000058581 0.000635621 4 6 -0.000177345 0.000022656 0.000003072 5 6 -0.000191569 -0.000006761 0.000012870 6 6 0.000296070 0.000050017 0.000605760 7 6 -0.052088749 0.040437979 0.002062782 8 6 -0.048387298 -0.040289042 0.001867294 9 1 -0.000004500 -0.000018345 -0.000014022 10 1 -0.000010036 -0.000012009 -0.000046039 11 1 -0.000004547 0.000010014 -0.000049599 12 1 -0.000015106 0.000017145 -0.000024718 13 1 0.001196102 -0.000861166 -0.000201134 14 1 0.000495173 0.000514430 -0.000549165 15 16 0.095069165 0.001409562 -0.003622602 16 8 -0.000808733 -0.000164305 0.000332590 17 8 -0.000621559 -0.000195723 -0.000159019 18 1 0.001158782 0.001596089 0.000105257 19 1 0.001601834 -0.001744289 -0.000322617 ------------------------------------------------------------------- Cartesian Forces: Max 0.095069165 RMS 0.017469371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058394279 RMS 0.007955191 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03918 -0.00357 -0.00316 0.00420 0.00957 Eigenvalues --- 0.01093 0.01148 0.01244 0.01755 0.02210 Eigenvalues --- 0.02237 0.02648 0.02724 0.02810 0.02950 Eigenvalues --- 0.03378 0.03431 0.03642 0.04332 0.04532 Eigenvalues --- 0.05040 0.05128 0.05382 0.06244 0.08718 Eigenvalues --- 0.10906 0.11017 0.11273 0.11294 0.13217 Eigenvalues --- 0.15050 0.15322 0.16504 0.23055 0.25695 Eigenvalues --- 0.25777 0.26211 0.26506 0.27081 0.27174 Eigenvalues --- 0.27774 0.28125 0.39349 0.40175 0.47300 Eigenvalues --- 0.49970 0.51298 0.52586 0.53442 0.54312 Eigenvalues --- 0.68230 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 0.69979 0.58714 -0.17909 0.10728 0.10518 A28 A22 A24 A30 D12 1 -0.10319 -0.10121 -0.09591 -0.09086 -0.08701 RFO step: Lambda0=6.167951456D-02 Lambda=-1.57805816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.04513052 RMS(Int)= 0.00590044 Iteration 2 RMS(Cart)= 0.00824744 RMS(Int)= 0.00078313 Iteration 3 RMS(Cart)= 0.00002525 RMS(Int)= 0.00078296 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67801 -0.00383 0.00000 0.00265 0.00250 2.68051 R2 2.67257 -0.00025 0.00000 0.00297 0.00295 2.67552 R3 2.74896 -0.00193 0.00000 -0.00771 -0.00753 2.74144 R4 2.67239 -0.00022 0.00000 0.00240 0.00235 2.67475 R5 2.73686 -0.00137 0.00000 -0.01651 -0.01678 2.72007 R6 2.62836 0.00014 0.00000 -0.00163 -0.00161 2.62676 R7 2.06069 -0.00002 0.00000 0.00031 0.00031 2.06100 R8 2.64414 0.00064 0.00000 0.00073 0.00080 2.64494 R9 2.05696 -0.00002 0.00000 -0.00002 -0.00002 2.05694 R10 2.62854 0.00015 0.00000 -0.00151 -0.00146 2.62708 R11 2.05699 -0.00001 0.00000 0.00008 0.00008 2.05708 R12 2.06075 -0.00002 0.00000 0.00044 0.00044 2.06119 R13 2.03882 0.00024 0.00000 -0.00067 -0.00067 2.03814 R14 4.48143 -0.05839 0.00000 -0.01190 -0.01159 4.46984 R15 2.03965 0.00027 0.00000 0.00073 0.00073 2.04038 R16 2.03006 0.00054 0.00000 -0.00619 -0.00619 2.02388 R17 4.80423 -0.05664 0.00000 0.26195 0.26176 5.06600 R18 2.03091 0.00057 0.00000 -0.00474 -0.00474 2.02617 R19 2.68585 0.00009 0.00000 -0.00110 -0.00110 2.68475 R20 2.68513 0.00012 0.00000 -0.00196 -0.00196 2.68317 A1 2.06802 0.00103 0.00000 -0.00404 -0.00406 2.06396 A2 2.20849 -0.00545 0.00000 0.01083 0.01058 2.21907 A3 2.00664 0.00442 0.00000 -0.00688 -0.00666 1.99998 A4 2.07114 0.00110 0.00000 0.00009 0.00026 2.07140 A5 2.19847 -0.00565 0.00000 0.00041 -0.00035 2.19812 A6 2.01355 0.00455 0.00000 -0.00058 -0.00004 2.01351 A7 2.12691 -0.00111 0.00000 0.00191 0.00177 2.12868 A8 2.07219 0.00055 0.00000 -0.00213 -0.00207 2.07013 A9 2.08408 0.00056 0.00000 0.00021 0.00027 2.08434 A10 2.08578 0.00002 0.00000 -0.00111 -0.00111 2.08467 A11 2.09868 -0.00001 0.00000 0.00076 0.00077 2.09945 A12 2.09872 -0.00002 0.00000 0.00035 0.00035 2.09907 A13 2.08645 0.00004 0.00000 -0.00030 -0.00027 2.08618 A14 2.09844 -0.00003 0.00000 -0.00002 -0.00003 2.09841 A15 2.09829 -0.00001 0.00000 0.00032 0.00031 2.09860 A16 2.12805 -0.00108 0.00000 0.00338 0.00332 2.13136 A17 2.07313 0.00052 0.00000 -0.00194 -0.00191 2.07122 A18 2.08200 0.00056 0.00000 -0.00146 -0.00143 2.08057 A19 2.06308 -0.00035 0.00000 0.01207 0.01256 2.07564 A20 1.85526 -0.00021 0.00000 0.04707 0.04724 1.90250 A21 2.05446 -0.00070 0.00000 -0.00197 -0.00159 2.05287 A22 1.66966 0.00102 0.00000 -0.05715 -0.05657 1.61309 A23 2.02174 -0.00019 0.00000 0.01174 0.01013 2.03187 A24 1.68830 0.00147 0.00000 -0.03114 -0.03200 1.65630 A25 2.08508 -0.00001 0.00000 0.02838 0.02447 2.10955 A26 1.77910 -0.00069 0.00000 -0.01834 -0.01875 1.76035 A27 2.07705 -0.00043 0.00000 0.01458 0.01244 2.08950 A28 1.64550 0.00067 0.00000 -0.08187 -0.08127 1.56422 A29 2.03710 -0.00010 0.00000 0.01727 0.01244 2.04955 A30 1.66897 0.00134 0.00000 -0.04022 -0.03920 1.62977 A31 1.38166 0.01199 0.00000 -0.04337 -0.04370 1.33796 A32 1.90748 -0.00253 0.00000 -0.01747 -0.01743 1.89005 A33 1.92362 -0.00234 0.00000 0.00526 0.00525 1.92886 A34 1.91567 -0.00234 0.00000 -0.00831 -0.00889 1.90678 A35 1.93306 -0.00206 0.00000 0.01904 0.01874 1.95180 A36 2.22161 0.00140 0.00000 0.01842 0.01830 2.23991 D1 -0.00059 0.00000 0.00000 -0.00104 -0.00139 -0.00198 D2 -3.13402 0.00012 0.00000 0.01100 0.01023 -3.12379 D3 3.13240 -0.00011 0.00000 -0.01330 -0.01379 3.11861 D4 -0.00103 0.00001 0.00000 -0.00126 -0.00217 -0.00320 D5 -0.00437 -0.00008 0.00000 -0.00627 -0.00598 -0.01035 D6 3.14042 -0.00003 0.00000 -0.00139 -0.00128 3.13914 D7 -3.13833 0.00006 0.00000 0.00451 0.00481 -3.13352 D8 0.00645 0.00012 0.00000 0.00940 0.00951 0.01597 D9 1.80464 0.00091 0.00000 -0.07723 -0.07743 1.72720 D10 -0.04320 -0.00004 0.00000 -0.04299 -0.04423 -0.08743 D11 -1.90985 -0.00137 0.00000 -0.03406 -0.03442 -1.94427 D12 -1.34530 0.00079 0.00000 -0.08910 -0.08944 -1.43474 D13 3.09005 -0.00016 0.00000 -0.05487 -0.05624 3.03381 D14 1.22340 -0.00149 0.00000 -0.04594 -0.04643 1.17697 D15 0.00517 0.00008 0.00000 0.00771 0.00790 0.01306 D16 -3.14009 0.00004 0.00000 0.00215 0.00216 -3.13793 D17 3.13945 -0.00007 0.00000 -0.00307 -0.00252 3.13693 D18 -0.00581 -0.00012 0.00000 -0.00863 -0.00826 -0.01407 D19 -1.73854 -0.00039 0.00000 0.13774 0.13870 -1.59984 D20 0.04080 -0.00002 0.00000 0.03788 0.03724 0.07804 D21 1.84547 0.00100 0.00000 -0.01649 -0.01704 1.82843 D22 1.41098 -0.00026 0.00000 0.14942 0.14999 1.56096 D23 -3.09287 0.00011 0.00000 0.04957 0.04853 -3.04434 D24 -1.28820 0.00113 0.00000 -0.00480 -0.00576 -1.29395 D25 -0.00481 -0.00008 0.00000 -0.00709 -0.00703 -0.01183 D26 3.13646 -0.00007 0.00000 -0.00777 -0.00783 3.12862 D27 3.14048 -0.00003 0.00000 -0.00149 -0.00124 3.13924 D28 -0.00145 -0.00002 0.00000 -0.00217 -0.00204 -0.00349 D29 -0.00020 0.00000 0.00000 -0.00030 -0.00043 -0.00064 D30 3.14128 0.00001 0.00000 -0.00072 -0.00079 3.14049 D31 -3.14147 -0.00001 0.00000 0.00038 0.00037 -3.14109 D32 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00004 D33 0.00482 0.00008 0.00000 0.00702 0.00698 0.01180 D34 -3.13999 0.00002 0.00000 0.00211 0.00226 -3.13773 D35 -3.13667 0.00007 0.00000 0.00744 0.00734 -3.12933 D36 0.00171 0.00002 0.00000 0.00253 0.00262 0.00433 D37 0.04408 0.00041 0.00000 0.04174 0.04140 0.08548 D38 1.91715 0.00183 0.00000 0.02118 0.02134 1.93850 D39 -1.84615 -0.00146 0.00000 0.03589 0.03583 -1.81032 D40 -2.07808 0.00044 0.00000 0.03783 0.03817 -2.03990 D41 -0.20501 0.00186 0.00000 0.01727 0.01812 -0.18689 D42 2.31488 -0.00143 0.00000 0.03198 0.03260 2.34748 D43 2.16451 0.00020 0.00000 0.04161 0.04057 2.20508 D44 -2.24560 0.00161 0.00000 0.02105 0.02051 -2.22509 D45 0.27429 -0.00168 0.00000 0.03576 0.03500 0.30928 D46 -0.04388 -0.00040 0.00000 -0.04111 -0.04054 -0.08441 D47 -1.90748 -0.00172 0.00000 -0.00948 -0.00957 -1.91705 D48 1.83548 0.00130 0.00000 -0.05160 -0.05172 1.78376 D49 2.07378 -0.00037 0.00000 -0.03942 -0.03917 2.03461 D50 0.21018 -0.00169 0.00000 -0.00779 -0.00821 0.20197 D51 -2.33005 0.00133 0.00000 -0.04991 -0.05036 -2.38040 D52 -2.16017 -0.00019 0.00000 -0.03962 -0.03839 -2.19855 D53 2.25942 -0.00151 0.00000 -0.00798 -0.00742 2.25200 D54 -0.28081 0.00151 0.00000 -0.05010 -0.04957 -0.33038 Item Value Threshold Converged? Maximum Force 0.058394 0.000450 NO RMS Force 0.007955 0.000300 NO Maximum Displacement 0.167601 0.001800 NO RMS Displacement 0.049588 0.001200 NO Predicted change in Energy= 1.404131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821419 -0.651415 -0.044586 2 6 0 0.875310 0.766026 -0.045646 3 6 0 2.140793 1.397780 0.007672 4 6 0 3.325078 0.671002 0.045305 5 6 0 3.274233 -0.727714 0.044818 6 6 0 2.041099 -1.368510 0.007509 7 6 0 -0.367184 -1.482827 -0.067490 8 6 0 -0.256769 1.654553 -0.073749 9 1 0 2.180693 2.487679 0.010298 10 1 0 4.284064 1.185138 0.073839 11 1 0 4.193801 -1.309571 0.073017 12 1 0 2.007472 -2.458723 0.010994 13 1 0 -0.691387 -1.903714 -1.006103 14 1 0 -0.650842 2.013240 -1.002763 15 16 0 -2.278755 -0.098306 0.086859 16 8 0 -2.961823 -0.140814 -1.158139 17 8 0 -2.828004 -0.152355 1.395078 18 1 0 -0.549590 2.170808 0.819199 19 1 0 -0.595440 -2.054396 0.819645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418466 0.000000 3 C 2.437761 1.415416 0.000000 4 C 2.832873 2.453296 1.390019 0.000000 5 C 2.455628 2.827415 2.409106 1.399639 0.000000 6 C 1.415825 2.432722 2.768087 2.410319 1.390191 7 C 1.450706 2.569360 3.820143 4.276037 3.720581 8 C 2.545747 1.439400 2.412647 3.716338 4.261130 9 H 3.421191 2.161306 1.090632 2.147361 3.396436 10 H 3.921334 3.436500 2.154810 1.088487 2.163239 11 H 3.438016 3.915937 3.398362 2.162895 1.088557 12 H 2.162446 3.418188 3.858809 3.395944 2.145279 13 H 2.186630 3.241069 4.466413 4.885346 4.267734 14 H 3.191558 2.191063 3.031996 4.325274 4.900660 15 S 3.151870 3.273034 4.666578 5.656545 5.588703 16 O 3.976636 4.096778 5.455555 6.452321 6.378084 17 O 3.954742 4.078437 5.386720 6.352969 6.276268 18 H 3.254341 2.179842 2.914499 4.226272 4.860321 19 H 2.173187 3.296455 4.479263 4.837133 4.163510 6 7 8 9 10 6 C 0.000000 7 C 2.412161 0.000000 8 C 3.798120 3.139329 0.000000 9 H 3.858717 4.718331 2.577282 0.000000 10 H 3.399472 5.363965 4.567417 2.474838 0.000000 11 H 2.154504 4.566436 5.349312 4.298331 2.496341 12 H 1.090737 2.568564 4.696063 4.949435 4.297039 13 H 2.963162 1.078539 3.703977 5.344740 5.955031 14 H 4.438855 3.630108 1.070989 3.044500 5.118411 15 S 4.503427 2.365339 2.680809 5.155566 6.687151 16 O 5.281591 3.118119 3.422947 5.892342 7.468521 17 O 5.206971 3.156723 3.468951 5.828760 7.356363 18 H 4.460638 3.764112 1.072204 2.865165 4.989120 19 H 2.842771 1.079723 3.830034 5.384460 5.904267 11 12 13 14 15 11 H 0.000000 12 H 2.470714 0.000000 13 H 5.038111 2.937066 0.000000 14 H 5.972348 5.300263 3.917165 0.000000 15 S 6.584932 4.893778 2.640796 2.880278 0.000000 16 O 7.354229 5.606556 2.878509 3.163024 1.420707 17 O 7.238282 5.533249 3.660336 3.896085 1.419871 18 H 5.930395 5.350170 4.466942 1.831564 2.945372 19 H 4.903983 2.755458 1.834466 4.457567 2.682688 16 17 18 19 16 O 0.000000 17 O 2.556748 0.000000 18 H 3.882310 3.304527 0.000000 19 H 3.629490 2.988850 4.225453 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 0.817087 -0.653686 -0.067676 2 6 0 0.919202 0.761057 -0.056661 3 6 0 2.204836 1.348831 0.014527 4 6 0 3.363245 0.581798 0.058160 5 6 0 3.264828 -0.814322 0.045781 6 6 0 2.011049 -1.412362 -0.009147 7 6 0 -0.398826 -1.443856 -0.109303 8 6 0 -0.181626 1.687884 -0.088924 9 1 0 2.281782 2.436681 0.026421 10 1 0 4.338830 1.062677 0.100524 11 1 0 4.163717 -1.427418 0.078496 12 1 0 1.940298 -2.500787 -0.014871 13 1 0 -0.727451 -1.846113 -1.054523 14 1 0 -0.553642 2.067032 -1.018906 15 16 0 -2.263656 0.003836 0.037064 16 8 0 -2.934874 -0.005643 -1.215048 17 8 0 -2.827916 -0.041629 1.339207 18 1 0 -0.465917 2.206859 0.805204 19 1 0 -0.655561 -2.014197 0.770812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3236304 0.5475204 0.4915331 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5596095825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003377 -0.000974 0.005432 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710544917987E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050893 -0.003689264 -0.001377387 2 6 0.001203289 0.002073882 -0.001083834 3 6 0.001473690 -0.000112474 0.002057022 4 6 -0.000656865 0.000845550 0.000010337 5 6 -0.000733618 -0.000750103 0.000047089 6 6 0.001359497 0.000033960 0.001936160 7 6 -0.047114336 0.034758110 0.003679352 8 6 -0.040523937 -0.034321977 0.003048101 9 1 -0.000006085 -0.000032416 -0.000053552 10 1 0.000007460 -0.000016085 -0.000151687 11 1 0.000022637 0.000005500 -0.000165827 12 1 -0.000028509 0.000026895 -0.000084875 13 1 0.001612939 -0.000714365 -0.000579016 14 1 -0.000147386 -0.000090835 -0.001332796 15 16 0.080284369 0.002787253 -0.005630019 16 8 -0.001188648 -0.000423014 0.000419493 17 8 -0.000764150 -0.000563239 -0.000044070 18 1 0.002267265 0.003482872 0.000201223 19 1 0.002881496 -0.003300249 -0.000895712 ------------------------------------------------------------------- Cartesian Forces: Max 0.080284369 RMS 0.015007567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049038505 RMS 0.006584064 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04693 -0.00483 -0.00196 0.00419 0.00933 Eigenvalues --- 0.01093 0.01147 0.01244 0.01754 0.02207 Eigenvalues --- 0.02233 0.02648 0.02721 0.02806 0.02949 Eigenvalues --- 0.03398 0.03434 0.03633 0.04314 0.04519 Eigenvalues --- 0.04979 0.05113 0.05374 0.06246 0.08710 Eigenvalues --- 0.10906 0.10925 0.11268 0.11288 0.13172 Eigenvalues --- 0.15050 0.15319 0.16499 0.23009 0.25695 Eigenvalues --- 0.25777 0.26210 0.26502 0.27063 0.27162 Eigenvalues --- 0.27773 0.28125 0.39286 0.40108 0.47262 Eigenvalues --- 0.49969 0.51297 0.52566 0.53440 0.54310 Eigenvalues --- 0.68218 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 0.70163 0.57331 -0.17631 0.14312 0.13567 A28 D12 A22 D9 A24 1 -0.11862 -0.10888 -0.10742 -0.10191 -0.08827 RFO step: Lambda0=4.485964040D-02 Lambda=-2.04977064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.05883177 RMS(Int)= 0.00508263 Iteration 2 RMS(Cart)= 0.00683812 RMS(Int)= 0.00072404 Iteration 3 RMS(Cart)= 0.00001899 RMS(Int)= 0.00072393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68051 -0.00165 0.00000 0.00432 0.00410 2.68461 R2 2.67552 0.00044 0.00000 0.00729 0.00726 2.68278 R3 2.74144 -0.00211 0.00000 -0.01360 -0.01338 2.72806 R4 2.67475 0.00056 0.00000 0.00621 0.00614 2.68089 R5 2.72007 -0.00059 0.00000 -0.01756 -0.01793 2.70214 R6 2.62676 -0.00047 0.00000 -0.00572 -0.00568 2.62107 R7 2.06100 -0.00003 0.00000 0.00019 0.00019 2.06119 R8 2.64494 0.00110 0.00000 0.00492 0.00503 2.64996 R9 2.05694 -0.00001 0.00000 0.00002 0.00002 2.05697 R10 2.62708 -0.00041 0.00000 -0.00555 -0.00549 2.62159 R11 2.05708 0.00001 0.00000 0.00031 0.00031 2.05738 R12 2.06119 -0.00003 0.00000 0.00047 0.00047 2.06166 R13 2.03814 0.00030 0.00000 -0.00108 -0.00108 2.03706 R14 4.46984 -0.04904 0.00000 0.00118 0.00161 4.47145 R15 2.04038 0.00040 0.00000 0.00200 0.00200 2.04238 R16 2.02388 0.00118 0.00000 -0.00130 -0.00130 2.02257 R17 5.06600 -0.04580 0.00000 0.25005 0.24982 5.31582 R18 2.02617 0.00123 0.00000 0.00144 0.00144 2.02761 R19 2.68475 0.00022 0.00000 -0.00058 -0.00058 2.68416 R20 2.68317 0.00028 0.00000 -0.00214 -0.00214 2.68103 A1 2.06396 0.00055 0.00000 -0.00583 -0.00584 2.05813 A2 2.21907 -0.00420 0.00000 0.00727 0.00673 2.22580 A3 1.99998 0.00365 0.00000 -0.00183 -0.00152 1.99846 A4 2.07140 0.00068 0.00000 0.00065 0.00085 2.07225 A5 2.19812 -0.00459 0.00000 -0.00519 -0.00640 2.19172 A6 2.01351 0.00390 0.00000 0.00417 0.00497 2.01848 A7 2.12868 -0.00087 0.00000 0.00149 0.00127 2.12995 A8 2.07013 0.00043 0.00000 -0.00337 -0.00329 2.06684 A9 2.08434 0.00044 0.00000 0.00179 0.00186 2.08620 A10 2.08467 0.00020 0.00000 -0.00082 -0.00084 2.08383 A11 2.09945 -0.00009 0.00000 0.00228 0.00229 2.10174 A12 2.09907 -0.00012 0.00000 -0.00146 -0.00145 2.09761 A13 2.08618 0.00025 0.00000 0.00047 0.00047 2.08665 A14 2.09841 -0.00014 0.00000 -0.00203 -0.00204 2.09637 A15 2.09860 -0.00011 0.00000 0.00157 0.00156 2.10016 A16 2.13136 -0.00081 0.00000 0.00376 0.00362 2.13499 A17 2.07122 0.00037 0.00000 -0.00423 -0.00419 2.06703 A18 2.08057 0.00044 0.00000 0.00040 0.00045 2.08102 A19 2.07564 -0.00053 0.00000 0.01816 0.01897 2.09461 A20 1.90250 0.00002 0.00000 0.04956 0.04938 1.95188 A21 2.05287 -0.00127 0.00000 -0.01096 -0.01094 2.04194 A22 1.61309 0.00137 0.00000 -0.06483 -0.06399 1.54910 A23 2.03187 -0.00010 0.00000 0.00676 0.00565 2.03752 A24 1.65630 0.00239 0.00000 -0.01354 -0.01422 1.64208 A25 2.10955 0.00016 0.00000 0.02868 0.02449 2.13404 A26 1.76035 -0.00099 0.00000 -0.01221 -0.01282 1.74753 A27 2.08950 -0.00074 0.00000 0.00115 0.00035 2.08985 A28 1.56422 0.00049 0.00000 -0.10427 -0.10360 1.46062 A29 2.04955 0.00005 0.00000 0.00270 -0.00001 2.04953 A30 1.62977 0.00245 0.00000 -0.00023 0.00091 1.63068 A31 1.33796 0.00966 0.00000 -0.04857 -0.04901 1.28896 A32 1.89005 -0.00214 0.00000 -0.03068 -0.03084 1.85922 A33 1.92886 -0.00174 0.00000 0.01322 0.01345 1.94231 A34 1.90678 -0.00178 0.00000 -0.01990 -0.02118 1.88560 A35 1.95180 -0.00105 0.00000 0.03877 0.03855 1.99035 A36 2.23991 0.00074 0.00000 0.01626 0.01604 2.25594 D1 -0.00198 0.00002 0.00000 -0.00101 -0.00144 -0.00342 D2 -3.12379 0.00030 0.00000 0.02282 0.02183 -3.10196 D3 3.11861 -0.00025 0.00000 -0.02510 -0.02577 3.09284 D4 -0.00320 0.00003 0.00000 -0.00127 -0.00249 -0.00570 D5 -0.01035 -0.00022 0.00000 -0.01344 -0.01311 -0.02345 D6 3.13914 -0.00005 0.00000 -0.00254 -0.00243 3.13671 D7 -3.13352 0.00011 0.00000 0.00756 0.00798 -3.12554 D8 0.01597 0.00028 0.00000 0.01846 0.01865 0.03462 D9 1.72720 0.00108 0.00000 -0.10279 -0.10292 1.62428 D10 -0.08743 -0.00038 0.00000 -0.06355 -0.06498 -0.15241 D11 -1.94427 -0.00270 0.00000 -0.07319 -0.07338 -2.01765 D12 -1.43474 0.00079 0.00000 -0.12617 -0.12659 -1.56133 D13 3.03381 -0.00067 0.00000 -0.08693 -0.08865 2.94516 D14 1.17697 -0.00299 0.00000 -0.09657 -0.09705 1.07992 D15 0.01306 0.00020 0.00000 0.01490 0.01515 0.02821 D16 -3.13793 0.00006 0.00000 0.00340 0.00345 -3.13448 D17 3.13693 -0.00015 0.00000 -0.00655 -0.00597 3.13096 D18 -0.01407 -0.00029 0.00000 -0.01805 -0.01767 -0.03174 D19 -1.59984 0.00012 0.00000 0.17484 0.17564 -1.42420 D20 0.07804 0.00013 0.00000 0.05022 0.04923 0.12727 D21 1.82843 0.00222 0.00000 0.04279 0.04255 1.87098 D22 1.56096 0.00042 0.00000 0.19801 0.19831 1.75928 D23 -3.04434 0.00044 0.00000 0.07339 0.07191 -2.97243 D24 -1.29395 0.00252 0.00000 0.06595 0.06523 -1.22872 D25 -0.01183 -0.00021 0.00000 -0.01442 -0.01437 -0.02620 D26 3.12862 -0.00021 0.00000 -0.01609 -0.01617 3.11245 D27 3.13924 -0.00007 0.00000 -0.00280 -0.00252 3.13672 D28 -0.00349 -0.00007 0.00000 -0.00447 -0.00432 -0.00781 D29 -0.00064 0.00001 0.00000 -0.00017 -0.00032 -0.00096 D30 3.14049 -0.00001 0.00000 -0.00183 -0.00189 3.13860 D31 -3.14109 0.00001 0.00000 0.00149 0.00148 -3.13962 D32 0.00004 -0.00001 0.00000 -0.00017 -0.00009 -0.00006 D33 0.01180 0.00021 0.00000 0.01423 0.01422 0.02602 D34 -3.13773 0.00003 0.00000 0.00325 0.00344 -3.13429 D35 -3.12933 0.00023 0.00000 0.01589 0.01579 -3.11354 D36 0.00433 0.00005 0.00000 0.00491 0.00501 0.00934 D37 0.08548 0.00090 0.00000 0.05798 0.05761 0.14309 D38 1.93850 0.00198 0.00000 0.02806 0.02841 1.96691 D39 -1.81032 -0.00123 0.00000 0.03325 0.03323 -1.77709 D40 -2.03990 0.00087 0.00000 0.05311 0.05328 -1.98663 D41 -0.18689 0.00196 0.00000 0.02319 0.02408 -0.16281 D42 2.34748 -0.00125 0.00000 0.02838 0.02889 2.37637 D43 2.20508 0.00060 0.00000 0.05514 0.05429 2.25937 D44 -2.22509 0.00168 0.00000 0.02522 0.02509 -2.20000 D45 0.30928 -0.00153 0.00000 0.03040 0.02991 0.33919 D46 -0.08441 -0.00083 0.00000 -0.05572 -0.05486 -0.13927 D47 -1.91705 -0.00170 0.00000 -0.01143 -0.01191 -1.92896 D48 1.78376 0.00076 0.00000 -0.06306 -0.06356 1.72020 D49 2.03461 -0.00067 0.00000 -0.05071 -0.04928 1.98533 D50 0.20197 -0.00153 0.00000 -0.00642 -0.00632 0.19565 D51 -2.38040 0.00093 0.00000 -0.05805 -0.05798 -2.43838 D52 -2.19855 -0.00053 0.00000 -0.05459 -0.05313 -2.25169 D53 2.25200 -0.00139 0.00000 -0.01030 -0.01018 2.24182 D54 -0.33038 0.00106 0.00000 -0.06193 -0.06184 -0.39222 Item Value Threshold Converged? Maximum Force 0.049039 0.000450 NO RMS Force 0.006584 0.000300 NO Maximum Displacement 0.212393 0.001800 NO RMS Displacement 0.061746 0.001200 NO Predicted change in Energy= 8.935102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822820 -0.625624 -0.082374 2 6 0 0.899509 0.792937 -0.084871 3 6 0 2.174555 1.407132 0.013298 4 6 0 3.345194 0.666043 0.078089 5 6 0 3.274082 -0.734451 0.078172 6 6 0 2.035842 -1.356787 0.014710 7 6 0 -0.367288 -1.442038 -0.116551 8 6 0 -0.216108 1.686288 -0.129241 9 1 0 2.227028 2.496593 0.017710 10 1 0 4.311442 1.164970 0.125714 11 1 0 4.185748 -1.327666 0.125852 12 1 0 1.986273 -2.446619 0.022043 13 1 0 -0.754631 -1.791321 -1.059937 14 1 0 -0.711615 1.936752 -1.044272 15 16 0 -2.330123 -0.148124 0.151634 16 8 0 -3.026478 -0.209368 -1.084841 17 8 0 -2.836550 -0.248397 1.473110 18 1 0 -0.492048 2.237256 0.749138 19 1 0 -0.563483 -2.059697 0.748376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420635 0.000000 3 C 2.443038 1.418666 0.000000 4 C 2.838402 2.454391 1.387013 0.000000 5 C 2.458923 2.828090 2.408224 1.402299 0.000000 6 C 1.419665 2.433615 2.767397 2.410448 1.387287 7 C 1.443627 2.569220 3.820418 4.273689 3.714589 8 C 2.535056 1.429912 2.411123 3.710358 4.252579 9 H 3.424917 2.162238 1.090733 2.145892 3.397002 10 H 3.926832 3.438610 2.153500 1.088499 2.164758 11 H 3.441730 3.916724 3.396570 2.164183 1.088721 12 H 2.163457 3.418656 3.858357 3.396833 2.143156 13 H 2.191536 3.219522 4.467892 4.913482 4.317730 14 H 3.137756 2.196471 3.119124 4.396828 4.927575 15 S 3.197471 3.372248 4.767608 5.733891 5.635272 16 O 3.999413 4.173479 5.556053 6.535821 6.428481 17 O 3.994099 4.179692 5.475674 6.402831 6.286647 18 H 3.258277 2.172110 2.888138 4.200410 4.844066 19 H 2.160682 3.312426 4.478403 4.812141 4.114894 6 7 8 9 10 6 C 0.000000 7 C 2.408222 0.000000 8 C 3.788444 3.132003 0.000000 9 H 3.858121 4.718190 2.578197 0.000000 10 H 3.398519 5.361501 4.564590 2.475816 0.000000 11 H 2.152974 4.560919 5.340911 4.298050 2.495803 12 H 1.090983 2.562741 4.685540 4.949073 4.296595 13 H 3.021660 1.077966 3.640051 5.332712 5.984189 14 H 4.417846 3.520717 1.070300 3.174406 5.214942 15 S 4.532248 2.366190 2.813009 5.270682 6.770175 16 O 5.305909 3.086803 3.522054 6.011420 7.563023 17 O 5.205350 3.170024 3.630049 5.940790 7.409917 18 H 4.454970 3.781822 1.072967 2.827653 4.961046 19 H 2.790849 1.080783 3.863067 5.392643 5.878016 11 12 13 14 15 11 H 0.000000 12 H 2.469924 0.000000 13 H 5.101805 3.018717 0.000000 14 H 6.000816 5.256384 3.728354 0.000000 15 S 6.621825 4.891948 2.578794 2.897666 0.000000 16 O 7.398147 5.599835 2.768481 3.156908 1.420398 17 O 7.231363 5.495216 3.623718 3.953156 1.418740 18 H 5.914299 5.348778 4.423927 1.831620 3.070108 19 H 4.845473 2.679277 1.838085 4.382595 2.670437 16 17 18 19 16 O 0.000000 17 O 2.565290 0.000000 18 H 3.971496 3.492748 0.000000 19 H 3.584794 2.995477 4.297547 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 0.818131 -0.627181 -0.124366 2 6 0 0.968587 0.785154 -0.094778 3 6 0 2.271894 1.329487 0.038296 4 6 0 3.401009 0.526861 0.106824 5 6 0 3.257104 -0.867678 0.075309 6 6 0 1.989498 -1.422790 -0.022623 7 6 0 -0.412049 -1.379194 -0.196420 8 6 0 -0.098033 1.736491 -0.138655 9 1 0 2.380916 2.414372 0.067238 10 1 0 4.390899 0.973349 0.181637 11 1 0 4.135647 -1.508734 0.125551 12 1 0 1.883144 -2.508441 -0.039784 13 1 0 -0.799945 -1.688007 -1.153594 14 1 0 -0.563223 2.031553 -1.056304 15 16 0 -2.309395 0.009986 0.066469 16 8 0 -2.985547 0.011047 -1.182670 17 8 0 -2.844141 -0.091046 1.376684 18 1 0 -0.360740 2.282790 0.746670 19 1 0 -0.655718 -2.003564 0.651449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3132058 0.5354330 0.4825752 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 326.6168844894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007537 -0.000842 0.005209 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.791566310190E-01 A.U. after 21 cycles NFock= 20 Conv=0.43D-08 -V/T= 1.0023 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 -0.005055870 -0.006802115 -0.004353575 2 6 -0.005091417 0.005754621 -0.003440603 3 6 0.006251094 -0.000128274 0.005618470 4 6 -0.002625083 0.004954609 -0.000031980 5 6 -0.002990102 -0.004502253 0.000052667 6 6 0.005640981 -0.000383335 0.005374224 7 6 -0.033395457 0.027459132 0.004967204 8 6 -0.026801300 -0.028144003 0.004007933 9 1 -0.000037251 0.000014147 -0.000163040 10 1 0.000076889 -0.000020085 -0.000378882 11 1 0.000097001 -0.000007462 -0.000426168 12 1 -0.000025347 -0.000009734 -0.000206117 13 1 0.000296857 0.001452123 -0.000872981 14 1 -0.002182744 -0.003107375 -0.000867400 15 16 0.059579827 0.003719460 -0.006295774 16 8 -0.001366609 -0.000427315 0.000280437 17 8 -0.000453218 -0.000871139 0.000304313 18 1 0.004315740 0.006371838 -0.001309448 19 1 0.003766010 -0.005322839 -0.002259278 ------------------------------------------------------------------- Cartesian Forces: Max 0.059579827 RMS 0.011476698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036035902 RMS 0.005010829 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05618 -0.00831 0.00110 0.00420 0.00904 Eigenvalues --- 0.01092 0.01146 0.01244 0.01753 0.02202 Eigenvalues --- 0.02226 0.02647 0.02716 0.02801 0.02948 Eigenvalues --- 0.03399 0.03456 0.03618 0.04295 0.04496 Eigenvalues --- 0.04893 0.05091 0.05342 0.06240 0.08688 Eigenvalues --- 0.10799 0.10906 0.11261 0.11279 0.13064 Eigenvalues --- 0.15047 0.15315 0.16479 0.22882 0.25694 Eigenvalues --- 0.25775 0.26209 0.26493 0.27045 0.27157 Eigenvalues --- 0.27772 0.28124 0.39000 0.39988 0.47207 Eigenvalues --- 0.49969 0.51294 0.52536 0.53421 0.54305 Eigenvalues --- 0.68194 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.66289 0.57257 0.18774 0.17315 -0.16885 D12 A28 D9 A22 A24 1 -0.14691 -0.13966 -0.13212 -0.11887 -0.07526 RFO step: Lambda0=2.236830539D-02 Lambda=-3.01887633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.07689573 RMS(Int)= 0.00810871 Iteration 2 RMS(Cart)= 0.00800411 RMS(Int)= 0.00096743 Iteration 3 RMS(Cart)= 0.00013362 RMS(Int)= 0.00095644 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00095644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68461 0.00170 0.00000 0.00354 0.00327 2.68788 R2 2.68278 0.00331 0.00000 0.03199 0.03195 2.71472 R3 2.72806 -0.00509 0.00000 -0.03703 -0.03671 2.69135 R4 2.68089 0.00377 0.00000 0.03314 0.03306 2.71395 R5 2.70214 -0.00429 0.00000 -0.03786 -0.03836 2.66379 R6 2.62107 -0.00286 0.00000 -0.02910 -0.02904 2.59203 R7 2.06119 0.00001 0.00000 0.00030 0.00030 2.06149 R8 2.64996 0.00403 0.00000 0.02947 0.02960 2.67956 R9 2.05697 0.00004 0.00000 0.00046 0.00046 2.05742 R10 2.62159 -0.00260 0.00000 -0.02802 -0.02795 2.59364 R11 2.05738 0.00007 0.00000 0.00082 0.00082 2.05821 R12 2.06166 0.00001 0.00000 0.00054 0.00054 2.06220 R13 2.03706 0.00019 0.00000 -0.00078 -0.00078 2.03628 R14 4.47145 -0.03604 0.00000 0.00539 0.00595 4.47740 R15 2.04238 0.00055 0.00000 0.00540 0.00540 2.04778 R16 2.02257 0.00102 0.00000 0.00455 0.00455 2.02712 R17 5.31582 -0.03312 0.00000 0.16707 0.16678 5.48259 R18 2.02761 0.00109 0.00000 0.00851 0.00851 2.03613 R19 2.68416 0.00044 0.00000 0.00124 0.00124 2.68540 R20 2.68103 0.00051 0.00000 -0.00144 -0.00144 2.67958 A1 2.05813 -0.00008 0.00000 -0.00738 -0.00741 2.05071 A2 2.22580 -0.00283 0.00000 -0.00010 -0.00115 2.22465 A3 1.99846 0.00288 0.00000 0.00602 0.00640 2.00486 A4 2.07225 -0.00013 0.00000 -0.00302 -0.00278 2.06947 A5 2.19172 -0.00272 0.00000 -0.00561 -0.00761 2.18411 A6 2.01848 0.00283 0.00000 0.00726 0.00840 2.02688 A7 2.12995 -0.00061 0.00000 0.00201 0.00166 2.13161 A8 2.06684 0.00025 0.00000 -0.01243 -0.01232 2.05452 A9 2.08620 0.00036 0.00000 0.01006 0.01015 2.09635 A10 2.08383 0.00067 0.00000 0.00119 0.00112 2.08495 A11 2.10174 -0.00029 0.00000 0.00965 0.00968 2.11142 A12 2.09761 -0.00038 0.00000 -0.01085 -0.01082 2.08680 A13 2.08665 0.00074 0.00000 0.00254 0.00249 2.08915 A14 2.09637 -0.00041 0.00000 -0.01123 -0.01120 2.08517 A15 2.10016 -0.00033 0.00000 0.00867 0.00870 2.10885 A16 2.13499 -0.00060 0.00000 0.00357 0.00331 2.13830 A17 2.06703 0.00026 0.00000 -0.01293 -0.01290 2.05413 A18 2.08102 0.00034 0.00000 0.00901 0.00906 2.09007 A19 2.09461 -0.00017 0.00000 0.03335 0.03404 2.12865 A20 1.95188 -0.00015 0.00000 0.03712 0.03640 1.98828 A21 2.04194 -0.00149 0.00000 -0.01846 -0.01914 2.02280 A22 1.54910 0.00073 0.00000 -0.08347 -0.08225 1.46684 A23 2.03752 -0.00007 0.00000 -0.00267 -0.00279 2.03473 A24 1.64208 0.00310 0.00000 0.01974 0.01947 1.66155 A25 2.13404 0.00046 0.00000 0.03146 0.02597 2.16001 A26 1.74753 -0.00113 0.00000 -0.00725 -0.00757 1.73996 A27 2.08985 -0.00100 0.00000 -0.01207 -0.01252 2.07733 A28 1.46062 -0.00087 0.00000 -0.14567 -0.14446 1.31615 A29 2.04953 0.00026 0.00000 -0.00764 -0.00522 2.04431 A30 1.63068 0.00409 0.00000 0.07593 0.07683 1.70751 A31 1.28896 0.00649 0.00000 -0.04439 -0.04552 1.24343 A32 1.85922 -0.00177 0.00000 -0.04822 -0.04888 1.81034 A33 1.94231 -0.00093 0.00000 0.02683 0.02726 1.96957 A34 1.88560 -0.00154 0.00000 -0.04349 -0.04527 1.84033 A35 1.99035 0.00013 0.00000 0.06245 0.06248 2.05282 A36 2.25594 0.00029 0.00000 0.01374 0.01370 2.26964 D1 -0.00342 0.00012 0.00000 0.00329 0.00286 -0.00056 D2 -3.10196 0.00074 0.00000 0.04335 0.04228 -3.05967 D3 3.09284 -0.00053 0.00000 -0.03856 -0.03915 3.05369 D4 -0.00570 0.00009 0.00000 0.00149 0.00027 -0.00543 D5 -0.02345 -0.00054 0.00000 -0.02679 -0.02648 -0.04993 D6 3.13671 -0.00009 0.00000 -0.00533 -0.00536 3.13135 D7 -3.12554 0.00016 0.00000 0.00979 0.01041 -3.11513 D8 0.03462 0.00061 0.00000 0.03124 0.03153 0.06615 D9 1.62428 -0.00047 0.00000 -0.15279 -0.15300 1.47128 D10 -0.15241 -0.00121 0.00000 -0.08942 -0.09056 -0.24297 D11 -2.01765 -0.00417 0.00000 -0.12799 -0.12774 -2.14539 D12 -1.56133 -0.00116 0.00000 -0.19372 -0.19438 -1.75571 D13 2.94516 -0.00190 0.00000 -0.13035 -0.13194 2.81323 D14 1.07992 -0.00486 0.00000 -0.16892 -0.16911 0.91081 D15 0.02821 0.00038 0.00000 0.02226 0.02250 0.05071 D16 -3.13448 0.00005 0.00000 0.00311 0.00328 -3.13121 D17 3.13096 -0.00031 0.00000 -0.01417 -0.01377 3.11719 D18 -0.03174 -0.00064 0.00000 -0.03331 -0.03299 -0.06473 D19 -1.42420 0.00228 0.00000 0.23644 0.23719 -1.18701 D20 0.12727 0.00061 0.00000 0.06314 0.06208 0.18935 D21 1.87098 0.00450 0.00000 0.14533 0.14482 2.01580 D22 1.75928 0.00294 0.00000 0.27562 0.27599 2.03526 D23 -2.97243 0.00128 0.00000 0.10232 0.10087 -2.87156 D24 -1.22872 0.00516 0.00000 0.18451 0.18361 -1.04511 D25 -0.02620 -0.00047 0.00000 -0.02482 -0.02484 -0.05104 D26 3.11245 -0.00049 0.00000 -0.02757 -0.02772 3.08473 D27 3.13672 -0.00014 0.00000 -0.00520 -0.00490 3.13182 D28 -0.00781 -0.00016 0.00000 -0.00796 -0.00778 -0.01560 D29 -0.00096 0.00004 0.00000 0.00117 0.00103 0.00007 D30 3.13860 -0.00005 0.00000 -0.00325 -0.00325 3.13535 D31 -3.13962 0.00006 0.00000 0.00389 0.00384 -3.13578 D32 -0.00006 -0.00003 0.00000 -0.00053 -0.00045 -0.00050 D33 0.02602 0.00048 0.00000 0.02499 0.02508 0.05110 D34 -3.13429 0.00003 0.00000 0.00315 0.00332 -3.13097 D35 -3.11354 0.00057 0.00000 0.02945 0.02945 -3.08409 D36 0.00934 0.00012 0.00000 0.00760 0.00768 0.01702 D37 0.14309 0.00163 0.00000 0.07794 0.07758 0.22067 D38 1.96691 0.00189 0.00000 0.03199 0.03261 1.99952 D39 -1.77709 -0.00067 0.00000 0.02831 0.02832 -1.74878 D40 -1.98663 0.00151 0.00000 0.07119 0.07085 -1.91578 D41 -0.16281 0.00177 0.00000 0.02525 0.02588 -0.13693 D42 2.37637 -0.00079 0.00000 0.02156 0.02158 2.39796 D43 2.25937 0.00149 0.00000 0.07940 0.07912 2.33849 D44 -2.20000 0.00175 0.00000 0.03345 0.03415 -2.16585 D45 0.33919 -0.00081 0.00000 0.02977 0.02986 0.36904 D46 -0.13927 -0.00149 0.00000 -0.07219 -0.07119 -0.21047 D47 -1.92896 -0.00167 0.00000 -0.01814 -0.01922 -1.94817 D48 1.72020 -0.00008 0.00000 -0.06988 -0.07072 1.64948 D49 1.98533 -0.00113 0.00000 -0.06070 -0.05684 1.92850 D50 0.19565 -0.00131 0.00000 -0.00666 -0.00486 0.19079 D51 -2.43838 0.00029 0.00000 -0.05840 -0.05637 -2.49475 D52 -2.25169 -0.00126 0.00000 -0.07702 -0.07679 -2.32847 D53 2.24182 -0.00145 0.00000 -0.02297 -0.02481 2.21700 D54 -0.39222 0.00015 0.00000 -0.07472 -0.07632 -0.46853 Item Value Threshold Converged? Maximum Force 0.036036 0.000450 NO RMS Force 0.005011 0.000300 NO Maximum Displacement 0.275395 0.001800 NO RMS Displacement 0.079904 0.001200 NO Predicted change in Energy=-5.861460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817732 -0.608213 -0.139376 2 6 0 0.910092 0.811148 -0.142751 3 6 0 2.202320 1.415772 0.021953 4 6 0 3.349152 0.670115 0.122840 5 6 0 3.262646 -0.745201 0.126672 6 6 0 2.035273 -1.351716 0.029538 7 6 0 -0.365486 -1.399439 -0.187448 8 6 0 -0.186081 1.695400 -0.202036 9 1 0 2.255712 2.505344 0.027160 10 1 0 4.324337 1.148899 0.194520 11 1 0 4.173632 -1.337533 0.200871 12 1 0 1.966835 -2.440761 0.042431 13 1 0 -0.849668 -1.645588 -1.118091 14 1 0 -0.817999 1.804668 -1.061943 15 16 0 -2.352966 -0.182502 0.240035 16 8 0 -3.057692 -0.244079 -0.992426 17 8 0 -2.822362 -0.343740 1.568314 18 1 0 -0.380483 2.343914 0.636166 19 1 0 -0.500827 -2.098608 0.629327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422367 0.000000 3 C 2.457565 1.436159 0.000000 4 C 2.847976 2.457528 1.371643 0.000000 5 C 2.463159 2.833605 2.409369 1.417962 0.000000 6 C 1.436570 2.444115 2.772536 2.413045 1.372494 7 C 1.424203 2.552605 3.816136 4.263551 3.700005 8 C 2.513603 1.409614 2.415124 3.695217 4.237724 9 H 3.433622 2.170222 1.090892 2.138418 3.404388 10 H 3.936395 3.447448 2.145683 1.088742 2.172419 11 H 3.451049 3.922448 3.390984 2.171752 1.089155 12 H 2.170651 3.424312 3.863771 3.405117 2.135685 13 H 2.194141 3.175468 4.470600 4.953027 4.389904 14 H 3.057571 2.195062 3.232399 4.478401 4.956440 15 S 3.221569 3.432406 4.832460 5.766701 5.644872 16 O 3.984871 4.192703 5.608190 6.567131 6.438181 17 O 4.029446 4.265293 5.543875 6.419103 6.266324 18 H 3.279061 2.149806 2.812397 4.120107 4.803603 19 H 2.133256 3.324677 4.475129 4.769140 4.030894 6 7 8 9 10 6 C 0.000000 7 C 2.411017 0.000000 8 C 3.777957 3.100069 0.000000 9 H 3.863355 4.707873 2.582808 0.000000 10 H 3.394129 5.351109 4.560679 2.479347 0.000000 11 H 2.145260 4.556119 5.326173 4.298406 2.491003 12 H 1.091270 2.564550 4.669330 4.954558 4.297279 13 H 3.118701 1.077552 3.527281 5.308977 6.025150 14 H 4.392636 3.351986 1.072707 3.335386 5.334075 15 S 4.546208 2.369337 2.901264 5.339452 6.808897 16 O 5.311267 3.038226 3.554215 6.068867 7.605497 17 O 5.194272 3.198975 3.773885 6.023228 7.429037 18 H 4.456630 3.832918 1.077472 2.710438 4.874263 19 H 2.710977 1.083640 3.896759 5.399768 5.832458 11 12 13 14 15 11 H 0.000000 12 H 2.472281 0.000000 13 H 5.202702 3.148301 0.000000 14 H 6.031957 5.196019 3.450858 0.000000 15 S 6.628131 4.878469 2.499007 2.828447 0.000000 16 O 7.410239 5.580520 2.618280 3.036185 1.421053 17 O 7.197323 5.446303 3.578142 3.943524 1.417975 18 H 5.872180 5.362419 4.383342 1.834607 3.229611 19 H 4.755353 2.559467 1.838583 4.265742 2.693219 16 17 18 19 16 O 0.000000 17 O 2.573461 0.000000 18 H 4.064169 3.749021 0.000000 19 H 3.550622 3.057904 4.444157 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 0.811567 -0.603839 -0.208531 2 6 0 0.996953 0.804993 -0.145648 3 6 0 2.320927 1.314224 0.078688 4 6 0 3.413042 0.489935 0.174814 5 6 0 3.233747 -0.915274 0.112718 6 6 0 1.972434 -1.433648 -0.042587 7 6 0 -0.419211 -1.311410 -0.322043 8 6 0 -0.036708 1.762252 -0.192707 9 1 0 2.445556 2.396545 0.134306 10 1 0 4.415144 0.898935 0.292579 11 1 0 4.101435 -1.569810 0.183141 12 1 0 1.832322 -2.515222 -0.080484 13 1 0 -0.892092 -1.484162 -1.274754 14 1 0 -0.635611 1.950600 -1.062499 15 16 0 -2.333778 0.015978 0.109499 16 8 0 -3.006021 0.055007 -1.141884 17 8 0 -2.849983 -0.170848 1.416894 18 1 0 -0.211660 2.385435 0.668676 19 1 0 -0.623113 -2.034652 0.458739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2938037 0.5296510 0.4792498 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 326.2565519238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.013067 -0.000733 0.003888 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713712601978E-01 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016429049 -0.017469595 -0.009094152 2 6 -0.017344959 0.018873264 -0.007781971 3 6 0.011720037 0.000873693 0.010714109 4 6 -0.004021510 0.010927994 -0.000188918 5 6 -0.005111782 -0.010190994 -0.000123275 6 6 0.010740633 -0.002024076 0.010957479 7 6 -0.004050049 0.016769370 0.003849717 8 6 -0.004768940 -0.022576940 0.004281832 9 1 -0.000218881 0.000150888 -0.000257424 10 1 0.000275120 -0.000171828 -0.000474032 11 1 0.000302556 0.000116803 -0.000598656 12 1 -0.000147043 -0.000130014 -0.000255750 13 1 -0.003404117 0.006113360 -0.000028215 14 1 -0.005394954 -0.007526178 0.002767089 15 16 0.028716396 0.005117581 -0.002977339 16 8 -0.001232299 -0.000022000 -0.000108966 17 8 0.000468347 -0.001104925 0.000658588 18 1 0.006246425 0.010298844 -0.006189524 19 1 0.003654070 -0.008025248 -0.005150591 ------------------------------------------------------------------- Cartesian Forces: Max 0.028716396 RMS 0.008676327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017595030 RMS 0.004137370 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06914 -0.00903 0.00419 0.00578 0.00919 Eigenvalues --- 0.01091 0.01146 0.01244 0.01751 0.02193 Eigenvalues --- 0.02222 0.02647 0.02708 0.02794 0.02949 Eigenvalues --- 0.03385 0.03493 0.03610 0.04276 0.04457 Eigenvalues --- 0.04802 0.05064 0.05289 0.06226 0.08659 Eigenvalues --- 0.10601 0.10906 0.11246 0.11264 0.12817 Eigenvalues --- 0.15038 0.15305 0.16415 0.22813 0.25694 Eigenvalues --- 0.25774 0.26204 0.26486 0.27026 0.27148 Eigenvalues --- 0.27771 0.28123 0.38674 0.39735 0.47135 Eigenvalues --- 0.49969 0.51292 0.52462 0.53387 0.54289 Eigenvalues --- 0.68140 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.60239 0.56600 0.22551 0.20556 -0.18383 D9 A28 A31 A22 D54 1 -0.16295 -0.15639 -0.15549 -0.12772 -0.08172 RFO step: Lambda0=8.532584290D-04 Lambda=-3.68278603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.06872266 RMS(Int)= 0.00371953 Iteration 2 RMS(Cart)= 0.00362236 RMS(Int)= 0.00061569 Iteration 3 RMS(Cart)= 0.00001738 RMS(Int)= 0.00061542 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00061542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68788 0.01196 0.00000 0.02094 0.02057 2.70845 R2 2.71472 0.00799 0.00000 0.03293 0.03289 2.74762 R3 2.69135 -0.01295 0.00000 -0.04481 -0.04508 2.64628 R4 2.71395 0.00855 0.00000 0.03606 0.03603 2.74998 R5 2.66379 -0.01356 0.00000 -0.03908 -0.03915 2.62463 R6 2.59203 -0.00437 0.00000 -0.02820 -0.02816 2.56387 R7 2.06149 0.00014 0.00000 0.00017 0.00017 2.06165 R8 2.67956 0.00949 0.00000 0.03441 0.03447 2.71403 R9 2.05742 0.00014 0.00000 0.00049 0.00049 2.05791 R10 2.59364 -0.00409 0.00000 -0.02744 -0.02740 2.56624 R11 2.05821 0.00015 0.00000 0.00054 0.00054 2.05874 R12 2.06220 0.00014 0.00000 0.00008 0.00008 2.06228 R13 2.03628 0.00016 0.00000 0.00291 0.00291 2.03919 R14 4.47740 -0.01523 0.00000 -0.05411 -0.05410 4.42330 R15 2.04778 0.00084 0.00000 0.00701 0.00701 2.05479 R16 2.02712 0.00019 0.00000 0.00842 0.00842 2.03554 R17 5.48259 -0.01760 0.00000 -0.20554 -0.20522 5.27738 R18 2.03613 0.00026 0.00000 0.00980 0.00980 2.04592 R19 2.68540 0.00071 0.00000 0.00363 0.00363 2.68903 R20 2.67958 0.00059 0.00000 0.00103 0.00103 2.68061 A1 2.05071 -0.00105 0.00000 -0.00291 -0.00284 2.04787 A2 2.22465 -0.00126 0.00000 -0.01699 -0.01803 2.20662 A3 2.00486 0.00222 0.00000 0.01776 0.01834 2.02321 A4 2.06947 -0.00156 0.00000 -0.00812 -0.00803 2.06145 A5 2.18411 0.00023 0.00000 -0.00108 -0.00190 2.18221 A6 2.02688 0.00126 0.00000 0.00721 0.00754 2.03442 A7 2.13161 -0.00045 0.00000 0.00132 0.00118 2.13279 A8 2.05452 -0.00006 0.00000 -0.01204 -0.01199 2.04253 A9 2.09635 0.00050 0.00000 0.01042 0.01048 2.10683 A10 2.08495 0.00180 0.00000 0.00458 0.00453 2.08948 A11 2.11142 -0.00064 0.00000 0.00879 0.00882 2.12024 A12 2.08680 -0.00116 0.00000 -0.01337 -0.01334 2.07345 A13 2.08915 0.00183 0.00000 0.00430 0.00425 2.09340 A14 2.08517 -0.00116 0.00000 -0.01301 -0.01299 2.07218 A15 2.10885 -0.00067 0.00000 0.00870 0.00872 2.11758 A16 2.13830 -0.00062 0.00000 -0.00053 -0.00072 2.13759 A17 2.05413 0.00012 0.00000 -0.01126 -0.01121 2.04292 A18 2.09007 0.00048 0.00000 0.01130 0.01134 2.10141 A19 2.12865 0.00075 0.00000 0.02369 0.02266 2.15131 A20 1.98828 -0.00184 0.00000 -0.03366 -0.03399 1.95429 A21 2.02280 -0.00075 0.00000 -0.00727 -0.00683 2.01597 A22 1.46684 -0.00091 0.00000 -0.03696 -0.03693 1.42992 A23 2.03473 -0.00047 0.00000 -0.01196 -0.01129 2.02343 A24 1.66155 0.00389 0.00000 0.06175 0.06262 1.72417 A25 2.16001 0.00062 0.00000 0.01505 0.01420 2.17421 A26 1.73996 -0.00138 0.00000 0.00258 0.00194 1.74190 A27 2.07733 -0.00075 0.00000 -0.01285 -0.01538 2.06195 A28 1.31615 -0.00316 0.00000 -0.06935 -0.06824 1.24791 A29 2.04431 0.00005 0.00000 -0.00479 -0.00243 2.04188 A30 1.70751 0.00630 0.00000 0.11423 0.11412 1.82164 A31 1.24343 0.00334 0.00000 0.02502 0.02433 1.26776 A32 1.81034 -0.00173 0.00000 -0.03544 -0.03548 1.77486 A33 1.96957 -0.00002 0.00000 0.02109 0.02051 1.99008 A34 1.84033 -0.00196 0.00000 -0.04364 -0.04349 1.79685 A35 2.05282 0.00127 0.00000 0.03953 0.03916 2.09199 A36 2.26964 0.00030 0.00000 0.00083 0.00108 2.27072 D1 -0.00056 0.00042 0.00000 0.00816 0.00834 0.00778 D2 -3.05967 0.00150 0.00000 0.03804 0.03837 -3.02131 D3 3.05369 -0.00072 0.00000 -0.02241 -0.02187 3.03182 D4 -0.00543 0.00037 0.00000 0.00747 0.00816 0.00273 D5 -0.04993 -0.00093 0.00000 -0.02153 -0.02174 -0.07167 D6 3.13135 -0.00024 0.00000 -0.00733 -0.00755 3.12380 D7 -3.11513 0.00022 0.00000 0.00682 0.00698 -3.10815 D8 0.06615 0.00091 0.00000 0.02102 0.02117 0.08732 D9 1.47128 -0.00452 0.00000 -0.12344 -0.12359 1.34769 D10 -0.24297 -0.00247 0.00000 -0.06493 -0.06379 -0.30677 D11 -2.14539 -0.00575 0.00000 -0.11697 -0.11660 -2.26200 D12 -1.75571 -0.00577 0.00000 -0.15416 -0.15430 -1.91001 D13 2.81323 -0.00372 0.00000 -0.09564 -0.09450 2.71872 D14 0.91081 -0.00700 0.00000 -0.14769 -0.14731 0.76349 D15 0.05071 0.00033 0.00000 0.00991 0.00983 0.06054 D16 -3.13121 -0.00001 0.00000 0.00140 0.00145 -3.12975 D17 3.11719 -0.00069 0.00000 -0.01762 -0.01802 3.09917 D18 -0.06473 -0.00103 0.00000 -0.02613 -0.02640 -0.09112 D19 -1.18701 0.00617 0.00000 0.12891 0.12905 -1.05796 D20 0.18935 0.00150 0.00000 0.04776 0.04803 0.23738 D21 2.01580 0.00788 0.00000 0.18091 0.18011 2.19591 D22 2.03526 0.00735 0.00000 0.15878 0.15931 2.19457 D23 -2.87156 0.00267 0.00000 0.07763 0.07829 -2.79327 D24 -1.04511 0.00906 0.00000 0.21079 0.21037 -0.83474 D25 -0.05104 -0.00070 0.00000 -0.01567 -0.01580 -0.06684 D26 3.08473 -0.00063 0.00000 -0.01472 -0.01473 3.07000 D27 3.13182 -0.00033 0.00000 -0.00645 -0.00661 3.12521 D28 -0.01560 -0.00027 0.00000 -0.00550 -0.00554 -0.02113 D29 0.00007 0.00011 0.00000 0.00211 0.00218 0.00224 D30 3.13535 0.00000 0.00000 0.00030 0.00040 3.13575 D31 -3.13578 0.00004 0.00000 0.00110 0.00106 -3.13473 D32 -0.00050 -0.00007 0.00000 -0.00071 -0.00072 -0.00123 D33 0.05110 0.00076 0.00000 0.01687 0.01701 0.06812 D34 -3.13097 0.00005 0.00000 0.00188 0.00185 -3.12911 D35 -3.08409 0.00087 0.00000 0.01879 0.01892 -3.06517 D36 0.01702 0.00016 0.00000 0.00380 0.00376 0.02078 D37 0.22067 0.00241 0.00000 0.06114 0.06179 0.28247 D38 1.99952 0.00141 0.00000 0.02933 0.02976 2.02927 D39 -1.74878 -0.00005 0.00000 0.01375 0.01396 -1.73481 D40 -1.91578 0.00229 0.00000 0.05724 0.05689 -1.85889 D41 -0.13693 0.00129 0.00000 0.02543 0.02485 -0.11209 D42 2.39796 -0.00017 0.00000 0.00986 0.00905 2.40701 D43 2.33849 0.00309 0.00000 0.07555 0.07600 2.41449 D44 -2.16585 0.00209 0.00000 0.04373 0.04396 -2.12189 D45 0.36904 0.00063 0.00000 0.02816 0.02817 0.39721 D46 -0.21047 -0.00220 0.00000 -0.05676 -0.05735 -0.26782 D47 -1.94817 -0.00166 0.00000 -0.03708 -0.03692 -1.98509 D48 1.64948 -0.00099 0.00000 -0.02931 -0.02886 1.62062 D49 1.92850 -0.00139 0.00000 -0.04424 -0.04383 1.88466 D50 0.19079 -0.00086 0.00000 -0.02456 -0.02340 0.16739 D51 -2.49475 -0.00018 0.00000 -0.01679 -0.01533 -2.51008 D52 -2.32847 -0.00283 0.00000 -0.07639 -0.07865 -2.40712 D53 2.21700 -0.00229 0.00000 -0.05671 -0.05822 2.15879 D54 -0.46853 -0.00162 0.00000 -0.04894 -0.05015 -0.51868 Item Value Threshold Converged? Maximum Force 0.017595 0.000450 NO RMS Force 0.004137 0.000300 NO Maximum Displacement 0.226677 0.001800 NO RMS Displacement 0.069601 0.001200 NO Predicted change in Energy=-2.052391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803335 -0.630824 -0.181238 2 6 0 0.881688 0.800284 -0.180775 3 6 0 2.183148 1.415689 0.031743 4 6 0 3.317682 0.682421 0.157805 5 6 0 3.241455 -0.751744 0.164403 6 6 0 2.037069 -1.367085 0.042080 7 6 0 -0.365351 -1.399642 -0.245004 8 6 0 -0.208673 1.658456 -0.241506 9 1 0 2.220581 2.505995 0.040034 10 1 0 4.293748 1.156348 0.250605 11 1 0 4.163044 -1.324655 0.260957 12 1 0 1.969186 -2.456169 0.057834 13 1 0 -0.919153 -1.560126 -1.157141 14 1 0 -0.915685 1.691952 -1.053469 15 16 0 -2.267214 -0.149096 0.300860 16 8 0 -2.994077 -0.180991 -0.922048 17 8 0 -2.714516 -0.330687 1.634705 18 1 0 -0.306257 2.415245 0.526538 19 1 0 -0.455844 -2.177490 0.509375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433251 0.000000 3 C 2.477389 1.455226 0.000000 4 C 2.856834 2.462234 1.356739 0.000000 5 C 2.465465 2.845424 2.415653 1.436205 0.000000 6 C 1.453977 2.466183 2.786624 2.419470 1.357996 7 C 1.400349 2.529607 3.807562 4.249939 3.687335 8 C 2.503716 1.388896 2.419588 3.680662 4.228144 9 H 3.449229 2.179642 1.090980 2.131413 3.416213 10 H 3.945054 3.457604 2.137707 1.089001 2.180726 11 H 3.458986 3.934183 3.388512 2.180283 1.089439 12 H 2.179048 3.441522 3.877853 3.417483 2.129576 13 H 2.186997 3.125356 4.460178 4.970802 4.439664 14 H 3.018461 2.187971 3.294962 4.517492 4.973598 15 S 3.145275 3.323985 4.725113 5.648269 5.543215 16 O 3.895060 4.066195 5.501160 6.461414 6.355155 17 O 3.970265 4.184226 5.441178 6.292458 6.149200 18 H 3.318234 2.125936 2.727833 4.033804 4.769405 19 H 2.110605 3.336531 4.483675 4.747862 3.977660 6 7 8 9 10 6 C 0.000000 7 C 2.419732 0.000000 8 C 3.778581 3.062111 0.000000 9 H 3.877425 4.692792 2.588216 0.000000 10 H 3.391724 5.337221 4.556981 2.482722 0.000000 11 H 2.137634 4.557191 5.316327 4.300680 2.484465 12 H 1.091312 2.580315 4.665063 4.968560 4.300120 13 H 3.196036 1.079094 3.420882 5.274893 6.044445 14 H 4.390523 3.242597 1.077160 3.419734 5.396821 15 S 4.480772 2.340708 2.792668 5.220904 6.689763 16 O 5.258212 2.975517 3.406638 5.944590 7.501732 17 O 5.117434 3.192890 3.708923 5.911423 7.296764 18 H 4.475701 3.892575 1.082656 2.574846 4.777134 19 H 2.662656 1.087347 3.916554 5.414662 5.808619 11 12 13 14 15 11 H 0.000000 12 H 2.476812 0.000000 13 H 5.281589 3.259073 0.000000 14 H 6.051539 5.173431 3.253731 0.000000 15 S 6.536953 4.829982 2.435988 2.655239 0.000000 16 O 7.343831 5.547124 2.502517 2.800875 1.422973 17 O 7.083501 5.379708 3.539668 3.814858 1.418519 18 H 5.833699 5.397037 4.360503 1.841461 3.236067 19 H 4.703527 2.482402 1.836592 4.198395 2.727439 16 17 18 19 16 O 0.000000 17 O 2.576345 0.000000 18 H 4.007895 3.816790 0.000000 19 H 3.532366 3.127083 4.595203 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 0.783316 -0.619976 -0.269226 2 6 0 0.942883 0.802179 -0.190334 3 6 0 2.269302 1.328599 0.094582 4 6 0 3.355375 0.524646 0.216426 5 6 0 3.197516 -0.901043 0.144484 6 6 0 1.964909 -1.437708 -0.047412 7 6 0 -0.424381 -1.314745 -0.409728 8 6 0 -0.094219 1.724722 -0.238973 9 1 0 2.368390 2.412981 0.161925 10 1 0 4.353118 0.935211 0.364306 11 1 0 4.081230 -1.531143 0.238829 12 1 0 1.834694 -2.520321 -0.091628 13 1 0 -0.955232 -1.395561 -1.345735 14 1 0 -0.770301 1.841137 -1.069415 15 16 0 -2.269413 0.015428 0.142915 16 8 0 -2.955117 0.088872 -1.101782 17 8 0 -2.771198 -0.207769 1.450811 18 1 0 -0.174532 2.445573 0.564812 19 1 0 -0.584446 -2.123592 0.299123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2727146 0.5481883 0.4955861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8615744192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004376 -0.001750 -0.002666 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.529493217717E-01 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006985983 -0.011611806 -0.006888608 2 6 -0.009204102 0.014506095 -0.006350617 3 6 0.001685342 0.001807146 0.008781954 4 6 0.001076856 0.002545386 0.000352409 5 6 0.000786354 -0.002713416 0.000114588 6 6 0.001120985 -0.001849315 0.009094332 7 6 -0.001656709 0.007109917 0.003248091 8 6 -0.003505360 -0.014790548 0.003312366 9 1 -0.000291548 0.000122362 -0.000283549 10 1 0.000330448 -0.000370771 -0.000172682 11 1 0.000342182 0.000338298 -0.000230996 12 1 -0.000285241 -0.000092114 -0.000098441 13 1 -0.003370812 0.005722416 0.000109856 14 1 -0.004244832 -0.006402054 0.004977034 15 16 0.020607300 0.005201063 -0.000643199 16 8 -0.002144967 0.000641573 0.000225555 17 8 0.000534743 -0.000917314 0.000312248 18 1 0.003418757 0.008717123 -0.009007111 19 1 0.001786586 -0.007964042 -0.006853230 ------------------------------------------------------------------- Cartesian Forces: Max 0.020607300 RMS 0.005816399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013008651 RMS 0.003099320 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06933 -0.00246 0.00421 0.00888 0.01020 Eigenvalues --- 0.01118 0.01209 0.01262 0.01753 0.02193 Eigenvalues --- 0.02221 0.02646 0.02706 0.02794 0.02956 Eigenvalues --- 0.03386 0.03526 0.03600 0.04296 0.04451 Eigenvalues --- 0.04828 0.05091 0.05297 0.06266 0.08669 Eigenvalues --- 0.10652 0.10905 0.11222 0.11274 0.12578 Eigenvalues --- 0.15028 0.15302 0.16342 0.23291 0.25695 Eigenvalues --- 0.25773 0.26200 0.26499 0.27024 0.27152 Eigenvalues --- 0.27770 0.28122 0.38669 0.39534 0.47112 Eigenvalues --- 0.49971 0.51292 0.52391 0.53376 0.54274 Eigenvalues --- 0.68253 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.59904 0.56504 0.22758 0.20801 -0.18640 D9 A31 A28 A22 D54 1 -0.16636 -0.15999 -0.15398 -0.12430 -0.08694 RFO step: Lambda0=1.561701346D-04 Lambda=-2.67861031D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.06831533 RMS(Int)= 0.00628328 Iteration 2 RMS(Cart)= 0.00848052 RMS(Int)= 0.00067028 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00067014 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70845 0.01006 0.00000 0.02844 0.02815 2.73660 R2 2.74762 0.00350 0.00000 0.00694 0.00691 2.75453 R3 2.64628 -0.00529 0.00000 -0.02454 -0.02456 2.62171 R4 2.74998 0.00381 0.00000 0.00950 0.00942 2.75940 R5 2.62463 -0.00793 0.00000 -0.02050 -0.02067 2.60396 R6 2.56387 0.00186 0.00000 0.00146 0.00146 2.56532 R7 2.06165 0.00011 0.00000 0.00000 0.00000 2.06165 R8 2.71403 0.00367 0.00000 0.00769 0.00781 2.72184 R9 2.05791 0.00012 0.00000 -0.00001 -0.00001 2.05791 R10 2.56624 0.00173 0.00000 0.00113 0.00124 2.56748 R11 2.05874 0.00009 0.00000 -0.00013 -0.00013 2.05861 R12 2.06228 0.00011 0.00000 -0.00009 -0.00009 2.06219 R13 2.03919 0.00079 0.00000 0.00237 0.00237 2.04156 R14 4.42330 -0.00798 0.00000 0.03489 0.03468 4.45798 R15 2.05479 0.00079 0.00000 0.00203 0.00203 2.05682 R16 2.03554 -0.00116 0.00000 0.00170 0.00170 2.03724 R17 5.27738 -0.01301 0.00000 -0.25658 -0.25619 5.02119 R18 2.04592 -0.00060 0.00000 0.00567 0.00567 2.05159 R19 2.68903 0.00089 0.00000 0.00434 0.00434 2.69337 R20 2.68061 0.00024 0.00000 0.00125 0.00125 2.68187 A1 2.04787 -0.00050 0.00000 0.00007 -0.00001 2.04786 A2 2.20662 -0.00041 0.00000 -0.01347 -0.01431 2.19231 A3 2.02321 0.00082 0.00000 0.01231 0.01319 2.03640 A4 2.06145 -0.00109 0.00000 -0.00748 -0.00716 2.05428 A5 2.18221 0.00077 0.00000 0.00274 0.00185 2.18406 A6 2.03442 0.00021 0.00000 0.00291 0.00325 2.03767 A7 2.13279 -0.00010 0.00000 0.00266 0.00248 2.13527 A8 2.04253 -0.00031 0.00000 -0.00269 -0.00261 2.03991 A9 2.10683 0.00041 0.00000 0.00006 0.00017 2.10700 A10 2.08948 0.00095 0.00000 0.00258 0.00253 2.09201 A11 2.12024 0.00001 0.00000 0.00137 0.00139 2.12163 A12 2.07345 -0.00095 0.00000 -0.00393 -0.00391 2.06954 A13 2.09340 0.00092 0.00000 0.00155 0.00161 2.09501 A14 2.07218 -0.00093 0.00000 -0.00345 -0.00348 2.06870 A15 2.11758 0.00001 0.00000 0.00191 0.00188 2.11945 A16 2.13759 -0.00023 0.00000 0.00014 0.00000 2.13759 A17 2.04292 -0.00020 0.00000 -0.00222 -0.00215 2.04077 A18 2.10141 0.00041 0.00000 0.00189 0.00193 2.10335 A19 2.15131 0.00050 0.00000 0.01236 0.01143 2.16274 A20 1.95429 -0.00415 0.00000 -0.06959 -0.06963 1.88466 A21 2.01597 0.00057 0.00000 0.01714 0.01765 2.03361 A22 1.42992 0.00048 0.00000 -0.00566 -0.00672 1.42320 A23 2.02343 -0.00114 0.00000 -0.01601 -0.01609 2.00734 A24 1.72417 0.00389 0.00000 0.04570 0.04762 1.77179 A25 2.17421 0.00095 0.00000 0.02167 0.02141 2.19562 A26 1.74190 -0.00186 0.00000 0.00904 0.00735 1.74925 A27 2.06195 -0.00024 0.00000 -0.01078 -0.01225 2.04971 A28 1.24791 -0.00230 0.00000 -0.02601 -0.02428 1.22363 A29 2.04188 -0.00078 0.00000 -0.01669 -0.01640 2.02548 A30 1.82164 0.00517 0.00000 0.07372 0.07357 1.89521 A31 1.26776 0.00415 0.00000 0.03573 0.03433 1.30209 A32 1.77486 -0.00147 0.00000 -0.01443 -0.01412 1.76074 A33 1.99008 -0.00006 0.00000 0.01303 0.01283 2.00290 A34 1.79685 -0.00221 0.00000 -0.03574 -0.03584 1.76100 A35 2.09199 0.00129 0.00000 0.02689 0.02686 2.11884 A36 2.27072 0.00002 0.00000 -0.00647 -0.00653 2.26419 D1 0.00778 0.00041 0.00000 0.00825 0.00891 0.01669 D2 -3.02131 0.00155 0.00000 0.02819 0.02944 -2.99187 D3 3.03182 -0.00053 0.00000 -0.00242 -0.00146 3.03036 D4 0.00273 0.00061 0.00000 0.01752 0.01907 0.02181 D5 -0.07167 -0.00067 0.00000 -0.00961 -0.01016 -0.08183 D6 3.12380 -0.00031 0.00000 -0.00572 -0.00593 3.11787 D7 -3.10815 0.00024 0.00000 0.00160 0.00106 -3.10709 D8 0.08732 0.00060 0.00000 0.00550 0.00529 0.09261 D9 1.34769 -0.00495 0.00000 -0.11985 -0.11959 1.22810 D10 -0.30677 -0.00292 0.00000 -0.07013 -0.06787 -0.37464 D11 -2.26200 -0.00542 0.00000 -0.09193 -0.09117 -2.35317 D12 -1.91001 -0.00595 0.00000 -0.13108 -0.13066 -2.04067 D13 2.71872 -0.00392 0.00000 -0.08136 -0.07894 2.63979 D14 0.76349 -0.00643 0.00000 -0.10316 -0.10224 0.66125 D15 0.06054 0.00008 0.00000 -0.00213 -0.00249 0.05805 D16 -3.12975 0.00002 0.00000 -0.00143 -0.00145 -3.13120 D17 3.09917 -0.00092 0.00000 -0.02032 -0.02130 3.07786 D18 -0.09112 -0.00098 0.00000 -0.01962 -0.02026 -0.11139 D19 -1.05796 0.00610 0.00000 0.08116 0.08149 -0.97647 D20 0.23738 0.00206 0.00000 0.05527 0.05627 0.29365 D21 2.19591 0.00697 0.00000 0.14554 0.14496 2.34087 D22 2.19457 0.00731 0.00000 0.10143 0.10245 2.29702 D23 -2.79327 0.00326 0.00000 0.07554 0.07722 -2.71604 D24 -0.83474 0.00818 0.00000 0.16581 0.16592 -0.66882 D25 -0.06684 -0.00041 0.00000 -0.00357 -0.00367 -0.07051 D26 3.07000 -0.00026 0.00000 -0.00015 0.00001 3.07001 D27 3.12521 -0.00032 0.00000 -0.00423 -0.00468 3.12053 D28 -0.02113 -0.00018 0.00000 -0.00081 -0.00100 -0.02213 D29 0.00224 0.00010 0.00000 0.00223 0.00251 0.00475 D30 3.13575 0.00012 0.00000 0.00361 0.00376 3.13951 D31 -3.13473 -0.00005 0.00000 -0.00112 -0.00108 -3.13581 D32 -0.00123 -0.00003 0.00000 0.00027 0.00018 -0.00104 D33 0.06812 0.00048 0.00000 0.00450 0.00458 0.07270 D34 -3.12911 0.00009 0.00000 0.00036 0.00009 -3.12903 D35 -3.06517 0.00047 0.00000 0.00311 0.00331 -3.06186 D36 0.02078 0.00008 0.00000 -0.00104 -0.00118 0.01960 D37 0.28247 0.00287 0.00000 0.06900 0.06983 0.35230 D38 2.02927 0.00158 0.00000 0.04073 0.04110 2.07038 D39 -1.73481 0.00001 0.00000 0.02877 0.02915 -1.70567 D40 -1.85889 0.00252 0.00000 0.06411 0.06422 -1.79468 D41 -0.11209 0.00123 0.00000 0.03584 0.03549 -0.07660 D42 2.40701 -0.00034 0.00000 0.02387 0.02354 2.43055 D43 2.41449 0.00396 0.00000 0.08479 0.08520 2.49969 D44 -2.12189 0.00267 0.00000 0.05652 0.05647 -2.06541 D45 0.39721 0.00110 0.00000 0.04456 0.04452 0.44173 D46 -0.26782 -0.00290 0.00000 -0.06526 -0.06608 -0.33390 D47 -1.98509 -0.00274 0.00000 -0.06664 -0.06653 -2.05163 D48 1.62062 -0.00107 0.00000 -0.03597 -0.03593 1.58469 D49 1.88466 -0.00134 0.00000 -0.04466 -0.04510 1.83957 D50 0.16739 -0.00118 0.00000 -0.04604 -0.04555 0.12183 D51 -2.51008 0.00049 0.00000 -0.01537 -0.01495 -2.52504 D52 -2.40712 -0.00377 0.00000 -0.08437 -0.08554 -2.49267 D53 2.15879 -0.00361 0.00000 -0.08575 -0.08600 2.07279 D54 -0.51868 -0.00194 0.00000 -0.05508 -0.05540 -0.57408 Item Value Threshold Converged? Maximum Force 0.013009 0.000450 NO RMS Force 0.003099 0.000300 NO Maximum Displacement 0.255221 0.001800 NO RMS Displacement 0.072169 0.001200 NO Predicted change in Energy=-1.420416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799019 -0.666698 -0.217654 2 6 0 0.853535 0.780415 -0.213204 3 6 0 2.147071 1.410206 0.036482 4 6 0 3.287020 0.690147 0.194182 5 6 0 3.230695 -0.749055 0.203645 6 6 0 2.039495 -1.384036 0.049454 7 6 0 -0.354755 -1.431327 -0.311932 8 6 0 -0.240659 1.615468 -0.277967 9 1 0 2.170849 2.500878 0.046759 10 1 0 4.255025 1.174359 0.314274 11 1 0 4.158873 -1.305228 0.329685 12 1 0 1.986191 -2.473856 0.067097 13 1 0 -0.952788 -1.512186 -1.208016 14 1 0 -0.994315 1.608756 -1.048791 15 16 0 -2.174396 -0.090326 0.363196 16 8 0 -2.954181 -0.074472 -0.829733 17 8 0 -2.581050 -0.274787 1.710299 18 1 0 -0.273463 2.451663 0.413663 19 1 0 -0.437999 -2.272040 0.374318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448146 0.000000 3 C 2.489048 1.460211 0.000000 4 C 2.863701 2.469000 1.357511 0.000000 5 C 2.469275 2.857259 2.421692 1.440335 0.000000 6 C 1.457635 2.482003 2.796342 2.424769 1.358652 7 C 1.387351 2.522204 3.801952 4.244919 3.686023 8 C 2.508556 1.377958 2.417078 3.677453 4.227672 9 H 3.461989 2.182405 1.090980 2.132210 3.421981 10 H 3.951761 3.464616 2.139220 1.088998 2.181975 11 H 3.463512 3.945870 3.392181 2.181745 1.089371 12 H 2.180890 3.457131 3.887513 3.423335 2.131284 13 H 2.182773 3.083581 4.438275 4.979197 4.480701 14 H 3.014055 2.190640 3.329497 4.551775 4.997857 15 S 3.083957 3.202935 4.586221 5.519491 5.447421 16 O 3.848622 3.950904 5.383064 6.370686 6.306792 17 O 3.910941 4.075498 5.291124 6.137097 6.022567 18 H 3.357522 2.110962 2.661933 3.978461 4.750561 19 H 2.111342 3.366114 4.511724 4.762643 3.975918 6 7 8 9 10 6 C 0.000000 7 C 2.421832 0.000000 8 C 3.781974 3.049120 0.000000 9 H 3.887135 4.687171 2.589357 0.000000 10 H 3.394715 5.332149 4.555930 2.484956 0.000000 11 H 2.139277 4.560747 5.315598 4.303339 2.481498 12 H 1.091265 2.590475 4.669101 4.978202 4.303275 13 H 3.248293 1.080346 3.339812 5.237963 6.054437 14 H 4.400790 3.192821 1.078060 3.466176 5.440792 15 S 4.419162 2.359063 2.657097 5.069086 6.552807 16 O 5.236863 2.977615 3.244002 5.802293 7.405470 17 O 5.033713 3.222327 3.606064 5.749106 7.126067 18 H 4.493886 3.951039 1.085657 2.472186 4.706229 19 H 2.651803 1.088424 3.946789 5.449232 5.822864 11 12 13 14 15 11 H 0.000000 12 H 2.480966 0.000000 13 H 5.341951 3.344895 0.000000 14 H 6.078392 5.176519 3.125277 0.000000 15 S 6.448830 4.804100 2.445960 2.504631 0.000000 16 O 7.311262 5.564947 2.493130 2.592743 1.425270 17 O 6.956613 5.328762 3.563559 3.698383 1.419183 18 H 5.810928 5.430183 4.336292 1.835454 3.174556 19 H 4.697653 2.451899 1.829253 4.170768 2.788383 16 17 18 19 16 O 0.000000 17 O 2.575095 0.000000 18 H 3.887627 3.799967 0.000000 19 H 3.551088 3.219710 4.726732 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 0.770405 -0.652254 -0.322020 2 6 0 0.879382 0.789457 -0.240054 3 6 0 2.184821 1.353796 0.090957 4 6 0 3.289530 0.581860 0.253965 5 6 0 3.178490 -0.852590 0.186227 6 6 0 1.971227 -1.431017 -0.045881 7 6 0 -0.406780 -1.364584 -0.499682 8 6 0 -0.178998 1.669622 -0.302589 9 1 0 2.249396 2.440736 0.158987 10 1 0 4.269592 1.020445 0.435728 11 1 0 4.079207 -1.450945 0.318166 12 1 0 1.876090 -2.517345 -0.087123 13 1 0 -0.971231 -1.376092 -1.420775 14 1 0 -0.901029 1.731960 -1.100711 15 16 0 -2.199886 0.011897 0.175036 16 8 0 -2.930319 0.119169 -1.044126 17 8 0 -2.666623 -0.224199 1.494314 18 1 0 -0.207715 2.470366 0.429964 19 1 0 -0.549056 -2.234984 0.138148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2394912 0.5677356 0.5128499 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.2341562891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000913 -0.002779 -0.005739 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397486897326E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001983387 -0.002228701 -0.004458281 2 6 -0.003591136 0.003847362 -0.004670963 3 6 0.003593502 -0.001078112 0.007462969 4 6 -0.002179413 0.002919020 0.000073927 5 6 -0.002277400 -0.002843570 -0.000324482 6 6 0.003153720 0.000667213 0.007916653 7 6 -0.003520994 0.003995239 0.002354264 8 6 -0.004648419 -0.009199164 0.003089393 9 1 -0.000103718 -0.000045057 -0.000370285 10 1 0.000139998 -0.000302334 -0.000090128 11 1 0.000123539 0.000304462 -0.000087415 12 1 -0.000207124 0.000077189 -0.000004866 13 1 -0.003675092 0.005707961 0.001019128 14 1 -0.002149783 -0.004367480 0.003219397 15 16 0.016629499 0.001704312 -0.000415810 16 8 -0.001957088 0.000830275 0.001189303 17 8 0.000797688 -0.000350224 -0.000032099 18 1 0.000601247 0.006552312 -0.008718511 19 1 0.001254363 -0.006190701 -0.007152195 ------------------------------------------------------------------- Cartesian Forces: Max 0.016629499 RMS 0.004137447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009524499 RMS 0.002377623 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06914 0.00172 0.00451 0.00774 0.01102 Eigenvalues --- 0.01116 0.01244 0.01342 0.01755 0.02221 Eigenvalues --- 0.02235 0.02646 0.02736 0.02844 0.02960 Eigenvalues --- 0.03411 0.03521 0.03629 0.04315 0.04516 Eigenvalues --- 0.04853 0.05092 0.05332 0.06274 0.08715 Eigenvalues --- 0.10600 0.10905 0.11193 0.11271 0.12360 Eigenvalues --- 0.15022 0.15305 0.16298 0.23379 0.25697 Eigenvalues --- 0.25773 0.26197 0.26499 0.27048 0.27141 Eigenvalues --- 0.27773 0.28121 0.38783 0.39312 0.47096 Eigenvalues --- 0.49971 0.51299 0.52329 0.53394 0.54267 Eigenvalues --- 0.68386 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.61431 -0.55756 -0.22331 -0.20585 0.18264 A31 D9 A28 A22 D54 1 0.16768 0.16463 0.14823 0.12057 0.08753 RFO step: Lambda0=1.760966620D-04 Lambda=-2.06465875D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.10631805 RMS(Int)= 0.00579349 Iteration 2 RMS(Cart)= 0.00660283 RMS(Int)= 0.00108356 Iteration 3 RMS(Cart)= 0.00002717 RMS(Int)= 0.00108324 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73660 0.00236 0.00000 0.01093 0.00956 2.74616 R2 2.75453 0.00211 0.00000 0.02740 0.02719 2.78172 R3 2.62171 -0.00103 0.00000 -0.02046 -0.02107 2.60064 R4 2.75940 0.00244 0.00000 0.03073 0.03049 2.78989 R5 2.60396 -0.00217 0.00000 -0.02539 -0.02577 2.57820 R6 2.56532 -0.00222 0.00000 -0.02334 -0.02312 2.54220 R7 2.06165 -0.00005 0.00000 0.00017 0.00017 2.06182 R8 2.72184 0.00164 0.00000 0.02630 0.02679 2.74863 R9 2.05791 -0.00002 0.00000 0.00061 0.00061 2.05852 R10 2.56748 -0.00237 0.00000 -0.02335 -0.02308 2.54440 R11 2.05861 -0.00006 0.00000 0.00006 0.00006 2.05868 R12 2.06219 -0.00007 0.00000 -0.00004 -0.00004 2.06215 R13 2.04156 0.00076 0.00000 0.00730 0.00730 2.04886 R14 4.45798 -0.00748 0.00000 -0.09376 -0.09361 4.36437 R15 2.05682 0.00018 0.00000 0.00479 0.00479 2.06161 R16 2.03724 -0.00077 0.00000 -0.00173 -0.00173 2.03550 R17 5.02119 -0.00952 0.00000 -0.19489 -0.19399 4.82720 R18 2.05159 -0.00053 0.00000 0.00301 0.00301 2.05461 R19 2.69337 0.00008 0.00000 0.00494 0.00494 2.69831 R20 2.68187 -0.00021 0.00000 0.00094 0.00094 2.68281 A1 2.04786 -0.00023 0.00000 0.00061 0.00107 2.04893 A2 2.19231 -0.00005 0.00000 -0.00675 -0.01041 2.18190 A3 2.03640 0.00020 0.00000 0.00410 0.00711 2.04350 A4 2.05428 -0.00091 0.00000 -0.00934 -0.00873 2.04555 A5 2.18406 0.00041 0.00000 0.00187 -0.00146 2.18260 A6 2.03767 0.00041 0.00000 0.00539 0.00784 2.04551 A7 2.13527 0.00010 0.00000 0.00284 0.00220 2.13748 A8 2.03991 -0.00023 0.00000 -0.01024 -0.00993 2.02998 A9 2.10700 0.00013 0.00000 0.00743 0.00778 2.11478 A10 2.09201 0.00059 0.00000 0.00412 0.00415 2.09616 A11 2.12163 0.00004 0.00000 0.00856 0.00855 2.13018 A12 2.06954 -0.00063 0.00000 -0.01268 -0.01269 2.05685 A13 2.09501 0.00046 0.00000 0.00201 0.00211 2.09712 A14 2.06870 -0.00056 0.00000 -0.01166 -0.01171 2.05698 A15 2.11945 0.00010 0.00000 0.00967 0.00962 2.12908 A16 2.13759 -0.00003 0.00000 -0.00035 -0.00099 2.13660 A17 2.04077 -0.00021 0.00000 -0.00890 -0.00858 2.03219 A18 2.10335 0.00024 0.00000 0.00927 0.00958 2.11293 A19 2.16274 0.00090 0.00000 0.02403 0.02234 2.18508 A20 1.88466 -0.00330 0.00000 -0.07454 -0.07664 1.80802 A21 2.03361 0.00028 0.00000 0.00539 0.00742 2.04104 A22 1.42320 -0.00014 0.00000 -0.01486 -0.01425 1.40895 A23 2.00734 -0.00102 0.00000 -0.02637 -0.02636 1.98099 A24 1.77179 0.00324 0.00000 0.08610 0.08871 1.86050 A25 2.19562 0.00058 0.00000 0.02617 0.02588 2.22150 A26 1.74925 -0.00226 0.00000 -0.04115 -0.04410 1.70515 A27 2.04971 0.00045 0.00000 0.00770 0.00844 2.05814 A28 1.22363 -0.00014 0.00000 0.01025 0.01247 1.23610 A29 2.02548 -0.00115 0.00000 -0.04061 -0.04152 1.98396 A30 1.89521 0.00335 0.00000 0.07602 0.07747 1.97268 A31 1.30209 0.00312 0.00000 0.04133 0.03796 1.34005 A32 1.76074 -0.00131 0.00000 -0.02695 -0.02623 1.73451 A33 2.00290 0.00054 0.00000 0.03206 0.03131 2.03421 A34 1.76100 -0.00198 0.00000 -0.05346 -0.05300 1.70801 A35 2.11884 0.00115 0.00000 0.04305 0.04205 2.16089 A36 2.26419 -0.00020 0.00000 -0.01400 -0.01388 2.25030 D1 0.01669 0.00020 0.00000 0.00822 0.00863 0.02532 D2 -2.99187 0.00101 0.00000 0.02718 0.02808 -2.96379 D3 3.03036 -0.00065 0.00000 -0.01108 -0.01056 3.01980 D4 0.02181 0.00016 0.00000 0.00789 0.00888 0.03069 D5 -0.08183 -0.00035 0.00000 -0.00634 -0.00688 -0.08871 D6 3.11787 -0.00027 0.00000 -0.00712 -0.00745 3.11042 D7 -3.10709 0.00044 0.00000 0.01200 0.01204 -3.09505 D8 0.09261 0.00051 0.00000 0.01121 0.01147 0.10407 D9 1.22810 -0.00504 0.00000 -0.17995 -0.18027 1.04783 D10 -0.37464 -0.00292 0.00000 -0.11872 -0.11597 -0.49061 D11 -2.35317 -0.00489 0.00000 -0.17880 -0.17788 -2.53105 D12 -2.04067 -0.00591 0.00000 -0.19936 -0.19980 -2.24046 D13 2.63979 -0.00379 0.00000 -0.13813 -0.13550 2.50428 D14 0.66125 -0.00575 0.00000 -0.19821 -0.19741 0.46385 D15 0.05805 0.00004 0.00000 -0.00638 -0.00644 0.05161 D16 -3.13120 -0.00004 0.00000 -0.00532 -0.00517 -3.13637 D17 3.07786 -0.00069 0.00000 -0.02389 -0.02492 3.05294 D18 -0.11139 -0.00077 0.00000 -0.02283 -0.02365 -0.13504 D19 -0.97647 0.00435 0.00000 0.11914 0.11975 -0.85672 D20 0.29365 0.00258 0.00000 0.10211 0.10135 0.39500 D21 2.34087 0.00535 0.00000 0.17070 0.16985 2.51072 D22 2.29702 0.00525 0.00000 0.13895 0.14032 2.43735 D23 -2.71604 0.00348 0.00000 0.12192 0.12193 -2.59412 D24 -0.66882 0.00625 0.00000 0.19051 0.19043 -0.47840 D25 -0.07051 -0.00019 0.00000 0.00153 0.00131 -0.06921 D26 3.07001 -0.00014 0.00000 0.00343 0.00348 3.07349 D27 3.12053 -0.00011 0.00000 0.00091 0.00046 3.12098 D28 -0.02213 -0.00005 0.00000 0.00281 0.00263 -0.01951 D29 0.00475 0.00001 0.00000 0.00047 0.00064 0.00539 D30 3.13951 0.00009 0.00000 0.00376 0.00393 -3.13974 D31 -3.13581 -0.00004 0.00000 -0.00139 -0.00145 -3.13726 D32 -0.00104 0.00004 0.00000 0.00191 0.00184 0.00079 D33 0.07270 0.00028 0.00000 0.00201 0.00220 0.07490 D34 -3.12903 0.00019 0.00000 0.00222 0.00219 -3.12683 D35 -3.06186 0.00020 0.00000 -0.00130 -0.00114 -3.06300 D36 0.01960 0.00010 0.00000 -0.00109 -0.00115 0.01845 D37 0.35230 0.00315 0.00000 0.12036 0.12155 0.47384 D38 2.07038 0.00189 0.00000 0.07739 0.07805 2.14842 D39 -1.70567 0.00075 0.00000 0.05949 0.06000 -1.64566 D40 -1.79468 0.00236 0.00000 0.10190 0.10170 -1.69298 D41 -0.07660 0.00109 0.00000 0.05893 0.05820 -0.01840 D42 2.43055 -0.00005 0.00000 0.04103 0.04015 2.47070 D43 2.49969 0.00366 0.00000 0.13743 0.13751 2.63721 D44 -2.06541 0.00239 0.00000 0.09446 0.09402 -1.97140 D45 0.44173 0.00125 0.00000 0.07656 0.07597 0.51770 D46 -0.33390 -0.00326 0.00000 -0.11910 -0.12080 -0.45469 D47 -2.05163 -0.00286 0.00000 -0.11056 -0.11086 -2.16249 D48 1.58469 -0.00101 0.00000 -0.06185 -0.06218 1.52250 D49 1.83957 -0.00193 0.00000 -0.07860 -0.07977 1.75980 D50 0.12183 -0.00153 0.00000 -0.07006 -0.06983 0.05200 D51 -2.52504 0.00033 0.00000 -0.02135 -0.02115 -2.54619 D52 -2.49267 -0.00407 0.00000 -0.13986 -0.14042 -2.63309 D53 2.07279 -0.00367 0.00000 -0.13131 -0.13049 1.94230 D54 -0.57408 -0.00181 0.00000 -0.08261 -0.08181 -0.65589 Item Value Threshold Converged? Maximum Force 0.009524 0.000450 NO RMS Force 0.002378 0.000300 NO Maximum Displacement 0.461381 0.001800 NO RMS Displacement 0.107730 0.001200 NO Predicted change in Energy=-1.562839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780110 -0.678783 -0.273844 2 6 0 0.823229 0.773772 -0.267878 3 6 0 2.118947 1.409205 0.043473 4 6 0 3.240016 0.696753 0.256499 5 6 0 3.189127 -0.756807 0.269640 6 6 0 2.021568 -1.394640 0.062581 7 6 0 -0.362435 -1.434302 -0.406908 8 6 0 -0.265860 1.590426 -0.359200 9 1 0 2.133612 2.500162 0.048920 10 1 0 4.204923 1.173686 0.424151 11 1 0 4.118291 -1.297097 0.447240 12 1 0 1.963875 -2.484169 0.082833 13 1 0 -1.034130 -1.407001 -1.257550 14 1 0 -1.066536 1.532376 -1.077381 15 16 0 -2.014840 -0.077968 0.467058 16 8 0 -2.888635 -0.019523 -0.660734 17 8 0 -2.336897 -0.271868 1.836062 18 1 0 -0.257705 2.515722 0.211654 19 1 0 -0.402491 -2.372065 0.149139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453207 0.000000 3 C 2.500574 1.476346 0.000000 4 C 2.867839 2.474219 1.345275 0.000000 5 C 2.470795 2.868636 2.426530 1.454510 0.000000 6 C 1.472023 2.499445 2.805600 2.428198 1.346440 7 C 1.376199 2.510124 3.800741 4.237825 3.678357 8 C 2.500129 1.364324 2.425343 3.670000 4.223965 9 H 3.470135 2.190408 1.091069 2.125911 3.430842 10 H 3.955778 3.474865 2.133467 1.089320 2.186896 11 H 3.470696 3.956934 3.388876 2.187050 1.089404 12 H 2.188136 3.469618 3.896660 3.431758 2.126011 13 H 2.188480 3.030677 4.423299 4.998645 4.537727 14 H 2.990818 2.191343 3.379169 4.585181 5.016522 15 S 2.953245 3.052906 4.413536 5.315829 5.251769 16 O 3.747532 3.815965 5.254812 6.238167 6.192607 17 O 3.785897 3.937808 5.088608 5.876666 5.764182 18 H 3.393763 2.105411 2.627001 3.942677 4.753257 19 H 2.108237 3.401850 4.546077 4.764139 3.939962 6 7 8 9 10 6 C 0.000000 7 C 2.430115 0.000000 8 C 3.784289 3.026645 0.000000 9 H 3.896437 4.681670 2.598394 0.000000 10 H 3.390290 5.324755 4.557983 2.488104 0.000000 11 H 2.133946 4.563474 5.311207 4.303113 2.472409 12 H 1.091244 2.598804 4.665773 4.987335 4.303335 13 H 3.328692 1.084210 3.222086 5.196862 6.077478 14 H 4.404920 3.121934 1.077142 3.527905 5.492862 15 S 4.264952 2.309524 2.554442 4.902168 6.344599 16 O 5.150167 2.906495 3.092217 5.663514 7.274564 17 O 4.837568 3.206348 3.546338 5.555491 6.846790 18 H 4.528601 3.999534 1.087250 2.396898 4.664896 19 H 2.615131 1.090959 3.997300 5.493674 5.820329 11 12 13 14 15 11 H 0.000000 12 H 2.486653 0.000000 13 H 5.428244 3.456147 0.000000 14 H 6.100231 5.163537 2.945071 0.000000 15 S 6.253157 4.665576 2.387968 2.424414 0.000000 16 O 7.208108 5.493107 2.391751 2.429410 1.427882 17 O 6.682019 5.144388 3.543468 3.654759 1.419679 18 H 5.808823 5.472743 4.260182 1.811846 3.143244 19 H 4.656381 2.369947 1.819091 4.146078 2.821989 16 17 18 19 16 O 0.000000 17 O 2.569452 0.000000 18 H 3.756371 3.838281 0.000000 19 H 3.517280 3.316393 4.890330 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 0.722965 -0.650615 -0.416659 2 6 0 0.811810 0.795994 -0.310646 3 6 0 2.109869 1.363810 0.104356 4 6 0 3.195721 0.600080 0.322085 5 6 0 3.098134 -0.848518 0.234674 6 6 0 1.922722 -1.430079 -0.070437 7 6 0 -0.434907 -1.355282 -0.654774 8 6 0 -0.244890 1.654504 -0.398530 9 1 0 2.158860 2.450858 0.184096 10 1 0 4.165698 1.030876 0.567395 11 1 0 3.999650 -1.431517 0.419556 12 1 0 1.829541 -2.515889 -0.126522 13 1 0 -1.062065 -1.248541 -1.532722 14 1 0 -1.010128 1.671924 -1.156383 15 16 0 -2.085029 -0.002436 0.228856 16 8 0 -2.899099 0.160684 -0.932837 17 8 0 -2.481064 -0.274661 1.564723 18 1 0 -0.235900 2.539352 0.233195 19 1 0 -0.532431 -2.325643 -0.165817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1752494 0.6018518 0.5438380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.6157781992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.007943 -0.005945 -0.002474 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.254073905789E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007638345 -0.000424776 -0.000451497 2 6 0.010527338 -0.001753776 0.000075382 3 6 -0.010615479 0.001315658 0.001947026 4 6 0.005628268 -0.008145012 0.001405653 5 6 0.006058446 0.007572187 0.001043164 6 6 -0.010178262 -0.000454734 0.001950612 7 6 -0.004668916 -0.000565747 0.001150059 8 6 -0.008412400 -0.001180276 0.003217064 9 1 -0.000209692 -0.000071347 -0.000246725 10 1 0.000060096 -0.000253837 0.000126949 11 1 0.000069646 0.000256811 0.000219913 12 1 -0.000223453 0.000081615 0.000066462 13 1 -0.000457139 0.003236689 -0.000335155 14 1 -0.001144574 -0.002905625 -0.000539928 15 16 0.010137719 0.001669664 0.001285058 16 8 -0.003991917 0.000876457 0.001133157 17 8 0.001158988 -0.000230203 0.000675342 18 1 -0.000615836 0.004207631 -0.006580662 19 1 -0.000761181 -0.003231379 -0.006141874 ------------------------------------------------------------------- Cartesian Forces: Max 0.010615479 RMS 0.004099492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006893259 RMS 0.002157270 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06865 -0.00062 0.00442 0.00824 0.01101 Eigenvalues --- 0.01129 0.01245 0.01591 0.01752 0.02224 Eigenvalues --- 0.02289 0.02645 0.02730 0.02829 0.02965 Eigenvalues --- 0.03405 0.03526 0.03598 0.04328 0.04490 Eigenvalues --- 0.04892 0.05087 0.05346 0.06314 0.08785 Eigenvalues --- 0.10537 0.10905 0.11097 0.11276 0.12003 Eigenvalues --- 0.15015 0.15296 0.16241 0.23671 0.25696 Eigenvalues --- 0.25772 0.26191 0.26518 0.27045 0.27119 Eigenvalues --- 0.27777 0.28121 0.38766 0.39119 0.46976 Eigenvalues --- 0.49972 0.51302 0.52227 0.53396 0.54262 Eigenvalues --- 0.68335 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62410 -0.56124 -0.21691 -0.20283 0.17798 D12 D9 A28 A22 D54 1 0.17285 0.15813 0.14335 0.11265 0.08704 RFO step: Lambda0=2.023734042D-04 Lambda=-1.59312193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.12156949 RMS(Int)= 0.00683197 Iteration 2 RMS(Cart)= 0.00900729 RMS(Int)= 0.00196317 Iteration 3 RMS(Cart)= 0.00003030 RMS(Int)= 0.00196308 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00196308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74616 -0.00041 0.00000 0.01645 0.01533 2.76150 R2 2.78172 -0.00416 0.00000 -0.02162 -0.02174 2.75998 R3 2.60064 0.00387 0.00000 0.00047 0.00125 2.60189 R4 2.78989 -0.00459 0.00000 -0.02210 -0.02255 2.76734 R5 2.57820 0.00664 0.00000 0.02140 0.02016 2.59836 R6 2.54220 0.00689 0.00000 0.02975 0.02983 2.57203 R7 2.06182 -0.00008 0.00000 -0.00078 -0.00078 2.06104 R8 2.74863 -0.00506 0.00000 -0.01931 -0.01871 2.72992 R9 2.05852 -0.00004 0.00000 -0.00062 -0.00062 2.05790 R10 2.54440 0.00668 0.00000 0.02884 0.02935 2.57375 R11 2.05868 -0.00003 0.00000 -0.00070 -0.00070 2.05797 R12 2.06215 -0.00007 0.00000 -0.00077 -0.00077 2.06138 R13 2.04886 0.00063 0.00000 0.00008 0.00008 2.04895 R14 4.36437 -0.00168 0.00000 0.10325 0.10214 4.46650 R15 2.06161 -0.00032 0.00000 -0.00429 -0.00429 2.05732 R16 2.03550 0.00137 0.00000 0.00695 0.00695 2.04246 R17 4.82720 -0.00504 0.00000 -0.20845 -0.20680 4.62039 R18 2.05461 0.00012 0.00000 0.00422 0.00422 2.05883 R19 2.69831 0.00158 0.00000 0.00771 0.00771 2.70602 R20 2.68281 0.00042 0.00000 0.00300 0.00300 2.68580 A1 2.04893 0.00048 0.00000 0.00399 0.00359 2.05252 A2 2.18190 -0.00038 0.00000 -0.02289 -0.02595 2.15595 A3 2.04350 -0.00019 0.00000 0.01861 0.02202 2.06553 A4 2.04555 0.00081 0.00000 0.00174 0.00328 2.04884 A5 2.18260 -0.00023 0.00000 -0.00898 -0.01389 2.16871 A6 2.04551 -0.00066 0.00000 0.00683 0.00996 2.05547 A7 2.13748 -0.00001 0.00000 -0.00202 -0.00307 2.13440 A8 2.02998 -0.00026 0.00000 0.01039 0.01087 2.04085 A9 2.11478 0.00028 0.00000 -0.00793 -0.00739 2.10740 A10 2.09616 -0.00067 0.00000 0.00061 0.00049 2.09664 A11 2.13018 0.00061 0.00000 -0.00742 -0.00736 2.12282 A12 2.05685 0.00006 0.00000 0.00681 0.00686 2.06371 A13 2.09712 -0.00068 0.00000 -0.00031 0.00002 2.09714 A14 2.05698 0.00006 0.00000 0.00704 0.00687 2.06386 A15 2.12908 0.00062 0.00000 -0.00672 -0.00689 2.12219 A16 2.13660 0.00008 0.00000 -0.00263 -0.00316 2.13344 A17 2.03219 -0.00025 0.00000 0.00946 0.00970 2.04189 A18 2.11293 0.00018 0.00000 -0.00624 -0.00604 2.10689 A19 2.18508 0.00032 0.00000 0.01420 0.01545 2.20054 A20 1.80802 -0.00259 0.00000 -0.09686 -0.10030 1.70772 A21 2.04104 0.00041 0.00000 0.02441 0.02382 2.06486 A22 1.40895 0.00177 0.00000 0.04241 0.04088 1.44983 A23 1.98099 -0.00094 0.00000 -0.02361 -0.02450 1.95649 A24 1.86050 0.00155 0.00000 0.02457 0.03031 1.89081 A25 2.22150 0.00040 0.00000 0.02508 0.02353 2.24503 A26 1.70515 -0.00211 0.00000 -0.02053 -0.02715 1.67801 A27 2.05814 0.00019 0.00000 -0.00521 -0.00337 2.05477 A28 1.23610 0.00157 0.00000 0.08330 0.08648 1.32259 A29 1.98396 -0.00081 0.00000 -0.03627 -0.03912 1.94484 A30 1.97268 0.00198 0.00000 0.02308 0.02462 1.99730 A31 1.34005 0.00242 0.00000 0.01178 0.00499 1.34504 A32 1.73451 -0.00015 0.00000 0.01504 0.01590 1.75041 A33 2.03421 0.00026 0.00000 0.02241 0.02416 2.05838 A34 1.70801 -0.00121 0.00000 -0.01553 -0.01590 1.69210 A35 2.16089 0.00089 0.00000 0.01761 0.01987 2.18076 A36 2.25030 -0.00088 0.00000 -0.03047 -0.03169 2.21862 D1 0.02532 0.00017 0.00000 0.00685 0.00845 0.03377 D2 -2.96379 0.00089 0.00000 0.00949 0.01253 -2.95126 D3 3.01980 -0.00053 0.00000 0.00615 0.00767 3.02747 D4 0.03069 0.00019 0.00000 0.00879 0.01175 0.04244 D5 -0.08871 -0.00009 0.00000 0.00767 0.00624 -0.08247 D6 3.11042 -0.00033 0.00000 -0.00375 -0.00446 3.10595 D7 -3.09505 0.00057 0.00000 0.01179 0.01102 -3.08403 D8 0.10407 0.00034 0.00000 0.00037 0.00032 0.10439 D9 1.04783 -0.00221 0.00000 -0.14257 -0.14180 0.90603 D10 -0.49061 -0.00268 0.00000 -0.13080 -0.12381 -0.61442 D11 -2.53105 -0.00302 0.00000 -0.10710 -0.10410 -2.63515 D12 -2.24046 -0.00285 0.00000 -0.14436 -0.14402 -2.38448 D13 2.50428 -0.00332 0.00000 -0.13260 -0.12604 2.37825 D14 0.46385 -0.00367 0.00000 -0.10890 -0.10633 0.35752 D15 0.05161 -0.00012 0.00000 -0.01727 -0.01794 0.03367 D16 -3.13637 0.00007 0.00000 -0.00677 -0.00661 3.14021 D17 3.05294 -0.00076 0.00000 -0.02108 -0.02385 3.02910 D18 -0.13504 -0.00056 0.00000 -0.01059 -0.01252 -0.14755 D19 -0.85672 0.00221 0.00000 0.05452 0.05534 -0.80139 D20 0.39500 0.00254 0.00000 0.14133 0.14204 0.53704 D21 2.51072 0.00358 0.00000 0.15280 0.15175 2.66247 D22 2.43735 0.00281 0.00000 0.05757 0.05997 2.49732 D23 -2.59412 0.00314 0.00000 0.14438 0.14667 -2.44745 D24 -0.47840 0.00419 0.00000 0.15585 0.15639 -0.32201 D25 -0.06921 0.00007 0.00000 0.01327 0.01284 -0.05637 D26 3.07349 0.00019 0.00000 0.01701 0.01726 3.09074 D27 3.12098 -0.00012 0.00000 0.00179 0.00061 3.12159 D28 -0.01951 0.00000 0.00000 0.00552 0.00502 -0.01448 D29 0.00539 0.00005 0.00000 0.00198 0.00262 0.00802 D30 -3.13974 0.00017 0.00000 0.00622 0.00672 -3.13302 D31 -3.13726 -0.00006 0.00000 -0.00160 -0.00166 -3.13891 D32 0.00079 0.00006 0.00000 0.00264 0.00244 0.00323 D33 0.07490 -0.00006 0.00000 -0.01260 -0.01222 0.06268 D34 -3.12683 0.00017 0.00000 -0.00015 -0.00062 -3.12745 D35 -3.06300 -0.00019 0.00000 -0.01705 -0.01649 -3.07949 D36 0.01845 0.00004 0.00000 -0.00460 -0.00489 0.01357 D37 0.47384 0.00346 0.00000 0.15114 0.15225 0.62609 D38 2.14842 0.00257 0.00000 0.13341 0.13305 2.28148 D39 -1.64566 0.00138 0.00000 0.12557 0.12637 -1.51929 D40 -1.69298 0.00272 0.00000 0.12561 0.12694 -1.56604 D41 -0.01840 0.00184 0.00000 0.10788 0.10774 0.08934 D42 2.47070 0.00065 0.00000 0.10004 0.10106 2.57176 D43 2.63721 0.00334 0.00000 0.14082 0.14199 2.77920 D44 -1.97140 0.00246 0.00000 0.12309 0.12279 -1.84860 D45 0.51770 0.00126 0.00000 0.11525 0.11611 0.63382 D46 -0.45469 -0.00321 0.00000 -0.15125 -0.15102 -0.60571 D47 -2.16249 -0.00358 0.00000 -0.17143 -0.17133 -2.33382 D48 1.52250 -0.00135 0.00000 -0.11630 -0.11743 1.40507 D49 1.75980 -0.00223 0.00000 -0.12541 -0.12536 1.63444 D50 0.05200 -0.00259 0.00000 -0.14560 -0.14567 -0.09367 D51 -2.54619 -0.00036 0.00000 -0.09046 -0.09177 -2.63796 D52 -2.63309 -0.00306 0.00000 -0.14317 -0.14136 -2.77445 D53 1.94230 -0.00342 0.00000 -0.16335 -0.16167 1.78063 D54 -0.65589 -0.00119 0.00000 -0.10822 -0.10777 -0.76366 Item Value Threshold Converged? Maximum Force 0.006893 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.572569 0.001800 NO RMS Displacement 0.124126 0.001200 NO Predicted change in Energy=-1.225808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787883 -0.712020 -0.336614 2 6 0 0.809293 0.749031 -0.318414 3 6 0 2.067342 1.399776 0.053536 4 6 0 3.195700 0.693110 0.336236 5 6 0 3.164017 -0.751135 0.343599 6 6 0 2.007508 -1.411610 0.058602 7 6 0 -0.354482 -1.453377 -0.539448 8 6 0 -0.306536 1.541207 -0.452533 9 1 0 2.075334 2.490360 0.063388 10 1 0 4.137554 1.189058 0.566131 11 1 0 4.082468 -1.285664 0.581745 12 1 0 1.969984 -2.501685 0.074401 13 1 0 -1.055627 -1.334966 -1.357973 14 1 0 -1.112360 1.456243 -1.167799 15 16 0 -1.867895 -0.028236 0.585287 16 8 0 -2.900837 0.077362 -0.400817 17 8 0 -2.033907 -0.205420 1.985659 18 1 0 -0.286079 2.528018 0.008727 19 1 0 -0.415194 -2.442171 -0.087956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461322 0.000000 3 C 2.499783 1.464412 0.000000 4 C 2.867874 2.475204 1.361062 0.000000 5 C 2.471888 2.869405 2.431718 1.444611 0.000000 6 C 1.460516 2.499246 2.812027 2.432843 1.361970 7 C 1.376862 2.500766 3.789108 4.240050 3.694963 8 C 2.507633 1.374992 2.431338 3.688778 4.234784 9 H 3.474589 2.186517 1.090658 2.135363 3.430895 10 H 3.955925 3.471796 2.143113 1.088993 2.182120 11 H 3.467959 3.957771 3.398725 2.182242 1.089031 12 H 2.183849 3.473998 3.902732 3.431859 2.136026 13 H 2.197673 2.983564 4.384531 5.005719 4.587112 14 H 3.000526 2.216834 3.406663 4.626432 5.044228 15 S 2.893202 2.930555 4.219960 5.120777 5.089315 16 O 3.772784 3.771338 5.161203 6.171722 6.166280 17 O 3.689457 3.781999 4.809365 5.556684 5.478373 18 H 3.430816 2.114629 2.610274 3.949296 4.771598 19 H 2.121944 3.425821 4.576413 4.800883 3.982033 6 7 8 9 10 6 C 0.000000 7 C 2.436885 0.000000 8 C 3.786184 2.996228 0.000000 9 H 3.902562 4.671239 2.615410 0.000000 10 H 3.399729 5.327584 4.572923 2.489756 0.000000 11 H 2.143595 4.579490 5.322057 4.307626 2.475385 12 H 1.090835 2.622766 4.669601 4.993169 4.308335 13 H 3.375701 1.084255 3.106981 5.143569 6.086214 14 H 4.411600 3.071659 1.080822 3.570240 5.535296 15 S 4.148478 2.363572 2.445007 4.707946 6.127609 16 O 5.149753 2.974273 2.979247 5.549803 7.190953 17 O 4.636969 3.279333 3.461111 5.277141 6.484332 18 H 4.558914 4.019537 1.089484 2.362346 4.655324 19 H 2.636858 1.088689 4.001502 5.527702 5.860133 11 12 13 14 15 11 H 0.000000 12 H 2.489718 0.000000 13 H 5.492264 3.545032 0.000000 14 H 6.129046 5.168085 2.798255 0.000000 15 S 6.081773 4.594373 2.478625 2.418226 0.000000 16 O 7.182605 5.531926 2.513089 2.384999 1.431964 17 O 6.367727 4.995687 3.662347 3.681666 1.421266 18 H 5.827240 5.512898 4.169258 1.793224 3.060881 19 H 4.692011 2.391437 1.802499 4.104842 2.896666 16 17 18 19 16 O 0.000000 17 O 2.554760 0.000000 18 H 3.606992 3.799321 0.000000 19 H 3.553076 3.452994 4.972805 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 0.718442 -0.679697 -0.507694 2 6 0 0.751861 0.777819 -0.407743 3 6 0 1.990055 1.391663 0.076588 4 6 0 3.092136 0.656683 0.389173 5 6 0 3.047019 -0.785317 0.314988 6 6 0 1.904647 -1.414871 -0.076944 7 6 0 -0.415675 -1.394653 -0.821325 8 6 0 -0.346221 1.589934 -0.566772 9 1 0 2.007260 2.479911 0.146980 10 1 0 4.022236 1.127634 0.703852 11 1 0 3.943947 -1.343394 0.579673 12 1 0 1.856371 -2.503639 -0.123572 13 1 0 -1.063248 -1.223163 -1.673880 14 1 0 -1.106547 1.554050 -1.334100 15 16 0 -1.983434 -0.014126 0.284454 16 8 0 -2.951796 0.157818 -0.756331 17 8 0 -2.238150 -0.265180 1.659985 18 1 0 -0.345697 2.549849 -0.051469 19 1 0 -0.513381 -2.405721 -0.429612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0941454 0.6298248 0.5738236 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9471368772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.007706 -0.008881 -0.008151 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154893113668E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600637 0.005104048 -0.001129575 2 6 -0.000077872 -0.002541945 -0.001667721 3 6 0.005533254 -0.005171527 0.004186106 4 6 -0.007224625 0.003385253 -0.001417661 5 6 -0.007501921 -0.003309713 -0.001686167 6 6 0.006513935 0.004421080 0.004341340 7 6 -0.003483142 0.002450495 0.003174902 8 6 0.000255555 -0.003302875 0.003814084 9 1 0.000015711 -0.000340086 -0.000254458 10 1 -0.000191057 -0.000085749 -0.000085937 11 1 -0.000228220 0.000087320 0.000029673 12 1 -0.000045545 0.000341416 -0.000011044 13 1 -0.000606773 0.005005891 0.001655375 14 1 0.001448104 -0.004101379 -0.001445466 15 16 0.004819906 -0.001108411 -0.004736499 16 8 -0.001096782 -0.000439027 0.002297642 17 8 0.002922794 0.000177713 0.000911761 18 1 -0.001457120 0.001215030 -0.003638473 19 1 -0.000196840 -0.001787534 -0.004337882 ------------------------------------------------------------------- Cartesian Forces: Max 0.007501921 RMS 0.003059574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009009162 RMS 0.001912990 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06814 0.00135 0.00452 0.00840 0.01125 Eigenvalues --- 0.01165 0.01259 0.01581 0.01755 0.02229 Eigenvalues --- 0.02288 0.02646 0.02738 0.02848 0.02966 Eigenvalues --- 0.03406 0.03542 0.03589 0.04336 0.04549 Eigenvalues --- 0.04916 0.05085 0.05351 0.06340 0.08867 Eigenvalues --- 0.10584 0.10888 0.10922 0.11291 0.11743 Eigenvalues --- 0.15015 0.15300 0.16232 0.24067 0.25695 Eigenvalues --- 0.25771 0.26186 0.26543 0.27042 0.27096 Eigenvalues --- 0.27783 0.28122 0.38301 0.39127 0.46741 Eigenvalues --- 0.49976 0.51303 0.52144 0.53399 0.54268 Eigenvalues --- 0.68597 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63305 -0.55137 -0.21601 -0.20493 0.18016 D12 D9 A28 A22 D54 1 0.17039 0.15874 0.14180 0.10696 0.08506 RFO step: Lambda0=1.369139183D-04 Lambda=-1.19201886D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14233398 RMS(Int)= 0.00845918 Iteration 2 RMS(Cart)= 0.01064230 RMS(Int)= 0.00218209 Iteration 3 RMS(Cart)= 0.00004823 RMS(Int)= 0.00218177 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00218177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76150 -0.00637 0.00000 -0.02751 -0.02922 2.73228 R2 2.75998 -0.00074 0.00000 0.02600 0.02552 2.78550 R3 2.60189 -0.00060 0.00000 -0.01067 -0.01222 2.58967 R4 2.76734 -0.00148 0.00000 0.02264 0.02239 2.78973 R5 2.59836 -0.00301 0.00000 -0.02592 -0.02538 2.57298 R6 2.57203 -0.00852 0.00000 -0.04090 -0.04036 2.53167 R7 2.06104 -0.00034 0.00000 -0.00007 -0.00007 2.06097 R8 2.72992 -0.00088 0.00000 0.02875 0.02953 2.75945 R9 2.05790 -0.00022 0.00000 0.00130 0.00130 2.05920 R10 2.57375 -0.00901 0.00000 -0.04177 -0.04151 2.53224 R11 2.05797 -0.00023 0.00000 0.00105 0.00105 2.05902 R12 2.06138 -0.00034 0.00000 -0.00020 -0.00020 2.06117 R13 2.04895 -0.00031 0.00000 0.00516 0.00516 2.05410 R14 4.46650 -0.00673 0.00000 -0.15126 -0.14933 4.31717 R15 2.05732 -0.00016 0.00000 0.00237 0.00237 2.05969 R16 2.04246 0.00020 0.00000 0.00598 0.00598 2.04844 R17 4.62039 -0.00366 0.00000 -0.03083 -0.03153 4.58887 R18 2.05883 -0.00047 0.00000 -0.00296 -0.00296 2.05587 R19 2.70602 -0.00082 0.00000 0.00240 0.00240 2.70842 R20 2.68580 0.00053 0.00000 0.00449 0.00449 2.69029 A1 2.05252 -0.00005 0.00000 0.00303 0.00443 2.05695 A2 2.15595 0.00017 0.00000 -0.01745 -0.02363 2.13233 A3 2.06553 -0.00018 0.00000 0.01345 0.01796 2.08348 A4 2.04884 -0.00032 0.00000 0.00237 0.00234 2.05118 A5 2.16871 -0.00054 0.00000 -0.03269 -0.03715 2.13156 A6 2.05547 0.00084 0.00000 0.03169 0.03597 2.09144 A7 2.13440 -0.00005 0.00000 -0.00624 -0.00700 2.12740 A8 2.04085 -0.00003 0.00000 -0.00914 -0.00877 2.03208 A9 2.10740 0.00007 0.00000 0.01553 0.01590 2.12329 A10 2.09664 0.00040 0.00000 0.00513 0.00542 2.10207 A11 2.12282 -0.00022 0.00000 0.00943 0.00928 2.13209 A12 2.06371 -0.00018 0.00000 -0.01454 -0.01469 2.04902 A13 2.09714 0.00021 0.00000 0.00414 0.00414 2.10128 A14 2.06386 -0.00008 0.00000 -0.01431 -0.01432 2.04953 A15 2.12219 -0.00014 0.00000 0.01017 0.01017 2.13236 A16 2.13344 -0.00017 0.00000 -0.00654 -0.00774 2.12570 A17 2.04189 0.00002 0.00000 -0.00810 -0.00759 2.03430 A18 2.10689 0.00016 0.00000 0.01537 0.01594 2.12283 A19 2.20054 -0.00012 0.00000 -0.00222 -0.00388 2.19665 A20 1.70772 -0.00061 0.00000 -0.06164 -0.06835 1.63937 A21 2.06486 -0.00004 0.00000 0.00717 0.01047 2.07533 A22 1.44983 -0.00071 0.00000 0.00459 0.00635 1.45618 A23 1.95649 0.00031 0.00000 -0.00402 -0.00502 1.95147 A24 1.89081 0.00098 0.00000 0.06196 0.06532 1.95614 A25 2.24503 -0.00102 0.00000 -0.01798 -0.01641 2.22862 A26 1.67801 -0.00055 0.00000 -0.07966 -0.08673 1.59127 A27 2.05477 0.00049 0.00000 0.03183 0.03197 2.08675 A28 1.32259 0.00093 0.00000 0.08385 0.08335 1.40594 A29 1.94484 0.00034 0.00000 -0.01648 -0.01735 1.92749 A30 1.99730 -0.00003 0.00000 0.00583 0.01281 2.01010 A31 1.34504 -0.00079 0.00000 -0.01286 -0.02075 1.32429 A32 1.75041 -0.00069 0.00000 -0.00916 -0.00912 1.74129 A33 2.05838 0.00116 0.00000 0.03666 0.04049 2.09886 A34 1.69210 0.00028 0.00000 0.02212 0.02358 1.71568 A35 2.18076 -0.00007 0.00000 -0.01205 -0.01023 2.17053 A36 2.21862 -0.00021 0.00000 -0.02097 -0.02244 2.19618 D1 0.03377 -0.00027 0.00000 -0.00949 -0.01037 0.02340 D2 -2.95126 -0.00015 0.00000 -0.02301 -0.02275 -2.97401 D3 3.02747 -0.00076 0.00000 -0.01604 -0.01821 3.00926 D4 0.04244 -0.00064 0.00000 -0.02956 -0.03059 0.01185 D5 -0.08247 0.00027 0.00000 0.02271 0.02274 -0.05973 D6 3.10595 -0.00004 0.00000 0.00442 0.00411 3.11006 D7 -3.08403 0.00070 0.00000 0.03156 0.03394 -3.05009 D8 0.10439 0.00039 0.00000 0.01327 0.01531 0.11970 D9 0.90603 -0.00298 0.00000 -0.17715 -0.17719 0.72885 D10 -0.61442 -0.00164 0.00000 -0.13808 -0.13559 -0.75002 D11 -2.63515 -0.00241 0.00000 -0.17496 -0.17304 -2.80819 D12 -2.38448 -0.00346 0.00000 -0.18460 -0.18629 -2.57077 D13 2.37825 -0.00212 0.00000 -0.14553 -0.14469 2.23355 D14 0.35752 -0.00289 0.00000 -0.18241 -0.18214 0.17538 D15 0.03367 0.00008 0.00000 -0.00980 -0.00862 0.02505 D16 3.14021 0.00000 0.00000 -0.00451 -0.00382 3.13638 D17 3.02910 -0.00015 0.00000 -0.00293 -0.00318 3.02591 D18 -0.14755 -0.00023 0.00000 0.00236 0.00162 -0.14594 D19 -0.80139 0.00104 0.00000 0.10467 0.10396 -0.69743 D20 0.53704 0.00188 0.00000 0.15022 0.14353 0.68057 D21 2.66247 0.00168 0.00000 0.11714 0.11328 2.77576 D22 2.49732 0.00127 0.00000 0.09355 0.09427 2.59158 D23 -2.44745 0.00210 0.00000 0.13911 0.13384 -2.31361 D24 -0.32201 0.00191 0.00000 0.10602 0.10359 -0.21842 D25 -0.05637 0.00007 0.00000 0.01683 0.01630 -0.04007 D26 3.09074 -0.00003 0.00000 0.01361 0.01320 3.10394 D27 3.12159 0.00016 0.00000 0.01184 0.01176 3.13335 D28 -0.01448 0.00005 0.00000 0.00862 0.00866 -0.00582 D29 0.00802 -0.00010 0.00000 -0.00391 -0.00426 0.00375 D30 -3.13302 -0.00001 0.00000 0.00058 0.00083 -3.13219 D31 -3.13891 0.00000 0.00000 -0.00073 -0.00123 -3.14014 D32 0.00323 0.00010 0.00000 0.00376 0.00387 0.00710 D33 0.06268 -0.00009 0.00000 -0.01635 -0.01577 0.04691 D34 -3.12745 0.00023 0.00000 0.00197 0.00314 -3.12431 D35 -3.07949 -0.00019 0.00000 -0.02100 -0.02112 -3.10061 D36 0.01357 0.00013 0.00000 -0.00268 -0.00221 0.01136 D37 0.62609 0.00141 0.00000 0.15767 0.15651 0.78261 D38 2.28148 0.00172 0.00000 0.18052 0.17988 2.46136 D39 -1.51929 0.00178 0.00000 0.17499 0.17601 -1.34328 D40 -1.56604 0.00155 0.00000 0.15640 0.15526 -1.41078 D41 0.08934 0.00186 0.00000 0.17925 0.17863 0.26797 D42 2.57176 0.00193 0.00000 0.17373 0.17476 2.74652 D43 2.77920 0.00145 0.00000 0.15939 0.15746 2.93666 D44 -1.84860 0.00176 0.00000 0.18225 0.18082 -1.66778 D45 0.63382 0.00182 0.00000 0.17672 0.17695 0.81077 D46 -0.60571 -0.00216 0.00000 -0.17324 -0.17430 -0.78001 D47 -2.33382 -0.00132 0.00000 -0.15797 -0.15754 -2.49136 D48 1.40507 -0.00127 0.00000 -0.13789 -0.13926 1.26582 D49 1.63444 -0.00314 0.00000 -0.17817 -0.17933 1.45510 D50 -0.09367 -0.00230 0.00000 -0.16290 -0.16258 -0.25625 D51 -2.63796 -0.00225 0.00000 -0.14282 -0.14430 -2.78226 D52 -2.77445 -0.00239 0.00000 -0.16383 -0.16456 -2.93901 D53 1.78063 -0.00155 0.00000 -0.14856 -0.14780 1.63283 D54 -0.76366 -0.00150 0.00000 -0.12848 -0.12952 -0.89318 Item Value Threshold Converged? Maximum Force 0.009009 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.771146 0.001800 NO RMS Displacement 0.145523 0.001200 NO Predicted change in Energy=-1.067130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768849 -0.690995 -0.390563 2 6 0 0.799214 0.754397 -0.369892 3 6 0 2.047251 1.404222 0.076743 4 6 0 3.129139 0.694955 0.424965 5 6 0 3.089827 -0.764744 0.420164 6 6 0 1.971981 -1.411688 0.063109 7 6 0 -0.381127 -1.393211 -0.640430 8 6 0 -0.316204 1.505252 -0.584167 9 1 0 2.052222 2.494822 0.080586 10 1 0 4.063428 1.170474 0.722269 11 1 0 3.994658 -1.292212 0.720594 12 1 0 1.915276 -2.500930 0.067561 13 1 0 -1.124791 -1.149552 -1.394835 14 1 0 -1.106234 1.327766 -1.304846 15 16 0 -1.672549 -0.056454 0.687902 16 8 0 -2.861320 0.003979 -0.110431 17 8 0 -1.625834 -0.192801 2.104228 18 1 0 -0.345400 2.534993 -0.234382 19 1 0 -0.434218 -2.440391 -0.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445859 0.000000 3 C 2.498524 1.476262 0.000000 4 C 2.856031 2.462495 1.339702 0.000000 5 C 2.459605 2.859875 2.430909 1.460236 0.000000 6 C 1.474023 2.500959 2.816949 2.430617 1.340001 7 C 1.370396 2.465485 3.773193 4.221075 3.683389 8 C 2.457300 1.361563 2.456201 3.680396 4.214571 9 H 3.466765 2.191356 1.090618 2.125527 3.437543 10 H 3.944327 3.467135 2.129862 1.089681 2.187289 11 H 3.464387 3.948244 3.387876 2.187546 1.089588 12 H 2.190899 3.469022 3.907393 3.437279 2.125615 13 H 2.191965 2.894361 4.330029 4.980944 4.604922 14 H 2.902972 2.198550 3.443704 4.618558 4.996117 15 S 2.743384 2.808206 4.042772 4.867234 4.822197 16 O 3.706695 3.745658 5.107815 6.053899 6.024003 17 O 3.493807 3.591561 4.489179 5.120333 5.039905 18 H 3.416569 2.121091 2.664624 3.986590 4.808064 19 H 2.123684 3.424727 4.595081 4.808056 3.976032 6 7 8 9 10 6 C 0.000000 7 C 2.456100 0.000000 8 C 3.763415 2.899736 0.000000 9 H 3.907373 4.643044 2.651526 0.000000 10 H 3.387654 5.308813 4.582578 2.492108 0.000000 11 H 2.130207 4.583676 5.302051 4.303986 2.463647 12 H 1.090727 2.646084 4.631819 4.997646 4.303767 13 H 3.432829 1.086983 2.891191 5.054873 6.064838 14 H 4.341810 2.893258 1.083987 3.641056 5.555118 15 S 3.938227 2.284547 2.428324 4.555411 5.865831 16 O 5.039348 2.895581 2.992635 5.512140 7.071508 17 O 4.312323 3.243983 3.438893 4.984631 6.011325 18 H 4.586398 3.949296 1.087919 2.418556 4.713264 19 H 2.648170 1.089944 3.954779 5.542381 5.865286 11 12 13 14 15 11 H 0.000000 12 H 2.492244 0.000000 13 H 5.541133 3.634121 0.000000 14 H 6.081595 5.066749 2.479021 0.000000 15 S 5.800467 4.385520 2.415098 2.491550 0.000000 16 O 7.026745 5.396491 2.448645 2.501872 1.433235 17 O 5.891781 4.692007 3.661948 3.768805 1.423641 18 H 5.864775 5.528323 3.940809 1.783861 3.054100 19 H 4.697245 2.385833 1.802746 3.946658 2.877327 16 17 18 19 16 O 0.000000 17 O 2.543592 0.000000 18 H 3.570889 3.814377 0.000000 19 H 3.452502 3.529823 4.977358 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 0.649436 -0.639567 -0.614684 2 6 0 0.703931 0.799392 -0.484547 3 6 0 1.929626 1.386302 0.092132 4 6 0 2.972262 0.629067 0.458610 5 6 0 2.907497 -0.825112 0.342597 6 6 0 1.805556 -1.418653 -0.135983 7 6 0 -0.492906 -1.295312 -0.992889 8 6 0 -0.380623 1.589077 -0.716915 9 1 0 1.953659 2.473314 0.177425 10 1 0 3.892180 1.060224 0.852638 11 1 0 3.780033 -1.393563 0.663138 12 1 0 1.729375 -2.503740 -0.216400 13 1 0 -1.178495 -0.980362 -1.775389 14 1 0 -1.122249 1.482708 -1.500307 15 16 0 -1.848708 -0.030067 0.341320 16 8 0 -2.978508 0.115531 -0.528458 17 8 0 -1.901920 -0.270489 1.743503 18 1 0 -0.415540 2.590927 -0.294251 19 1 0 -0.584895 -2.359947 -0.778255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273278 0.6747173 0.6230061 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0604924631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.008885 -0.014237 0.000995 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.885970237965E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-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 0.014686038 -0.007190430 0.000474526 2 6 0.016068791 0.002415470 0.001457833 3 6 -0.017827400 0.004880928 -0.004191049 4 6 0.011248610 -0.013399623 0.003581499 5 6 0.011965789 0.012882164 0.004319644 6 6 -0.017635516 -0.003504069 -0.005053398 7 6 -0.004561103 -0.004537681 0.002196712 8 6 -0.009249254 0.007105518 0.002222453 9 1 -0.000338073 0.000002912 -0.000018647 10 1 0.000156447 -0.000171420 0.000089196 11 1 0.000182004 0.000163349 0.000122441 12 1 -0.000208758 0.000018176 -0.000263612 13 1 0.001206684 0.001227549 -0.001578955 14 1 0.000373826 -0.004044739 0.000548955 15 16 -0.007192025 0.003098942 -0.001592803 16 8 -0.001107940 0.000335827 0.001310271 17 8 0.004523866 -0.000072573 0.000335588 18 1 -0.000635225 0.000788290 -0.001694430 19 1 -0.001656762 0.000001411 -0.002266224 ------------------------------------------------------------------- Cartesian Forces: Max 0.017827400 RMS 0.006209222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014515775 RMS 0.002773602 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06754 0.00194 0.00445 0.00940 0.01127 Eigenvalues --- 0.01176 0.01261 0.01625 0.01749 0.02232 Eigenvalues --- 0.02338 0.02645 0.02733 0.02848 0.02967 Eigenvalues --- 0.03403 0.03483 0.03614 0.04338 0.04530 Eigenvalues --- 0.04899 0.05069 0.05382 0.06329 0.09185 Eigenvalues --- 0.10450 0.10613 0.10907 0.11304 0.11576 Eigenvalues --- 0.15014 0.15301 0.16228 0.24718 0.25695 Eigenvalues --- 0.25767 0.26179 0.26627 0.27040 0.27063 Eigenvalues --- 0.27792 0.28123 0.37638 0.39377 0.46405 Eigenvalues --- 0.49976 0.51303 0.52035 0.53413 0.54277 Eigenvalues --- 0.68647 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62989 -0.55394 -0.21469 -0.20716 0.18065 D12 D9 A28 A22 D54 1 0.16840 0.15919 0.13934 0.09960 0.08423 RFO step: Lambda0=2.266820075D-05 Lambda=-8.51353976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09739272 RMS(Int)= 0.00473505 Iteration 2 RMS(Cart)= 0.00523796 RMS(Int)= 0.00094385 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00094381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73228 0.00487 0.00000 0.04422 0.04413 2.77641 R2 2.78550 -0.00667 0.00000 -0.05981 -0.05972 2.72578 R3 2.58967 0.00784 0.00000 0.02329 0.02438 2.61405 R4 2.78973 -0.00686 0.00000 -0.06084 -0.06101 2.72872 R5 2.57298 0.01065 0.00000 0.04285 0.04177 2.61475 R6 2.53167 0.01416 0.00000 0.06117 0.06106 2.59273 R7 2.06097 0.00000 0.00000 -0.00216 -0.00216 2.05881 R8 2.75945 -0.00621 0.00000 -0.04904 -0.04896 2.71049 R9 2.05920 0.00008 0.00000 -0.00096 -0.00096 2.05823 R10 2.53224 0.01452 0.00000 0.06147 0.06165 2.59388 R11 2.05902 0.00011 0.00000 -0.00088 -0.00088 2.05814 R12 2.06117 -0.00001 0.00000 -0.00247 -0.00247 2.05870 R13 2.05410 0.00055 0.00000 0.00096 0.00096 2.05506 R14 4.31717 0.00399 0.00000 0.11800 0.11689 4.43406 R15 2.05969 -0.00054 0.00000 -0.01145 -0.01145 2.04824 R16 2.04844 0.00002 0.00000 0.00424 0.00424 2.05268 R17 4.58887 -0.00111 0.00000 -0.15018 -0.14907 4.43979 R18 2.05587 0.00022 0.00000 -0.00491 -0.00491 2.05096 R19 2.70842 0.00020 0.00000 -0.00252 -0.00252 2.70590 R20 2.69029 0.00049 0.00000 0.00178 0.00178 2.69207 A1 2.05695 0.00091 0.00000 0.00598 0.00535 2.06231 A2 2.13233 -0.00239 0.00000 -0.05075 -0.05087 2.08146 A3 2.08348 0.00135 0.00000 0.04198 0.04257 2.12605 A4 2.05118 0.00158 0.00000 0.00758 0.00858 2.05977 A5 2.13156 -0.00128 0.00000 -0.03104 -0.03302 2.09854 A6 2.09144 -0.00044 0.00000 0.02165 0.02245 2.11389 A7 2.12740 -0.00049 0.00000 -0.00852 -0.00896 2.11845 A8 2.03208 -0.00010 0.00000 0.02244 0.02262 2.05470 A9 2.12329 0.00059 0.00000 -0.01361 -0.01340 2.10989 A10 2.10207 -0.00086 0.00000 0.00191 0.00169 2.10376 A11 2.13209 0.00067 0.00000 -0.01809 -0.01799 2.11410 A12 2.04902 0.00019 0.00000 0.01617 0.01627 2.06529 A13 2.10128 -0.00078 0.00000 0.00194 0.00203 2.10331 A14 2.04953 0.00014 0.00000 0.01616 0.01612 2.06565 A15 2.13236 0.00064 0.00000 -0.01811 -0.01816 2.11420 A16 2.12570 -0.00038 0.00000 -0.00796 -0.00791 2.11779 A17 2.03430 -0.00011 0.00000 0.02026 0.02021 2.05451 A18 2.12283 0.00049 0.00000 -0.01201 -0.01207 2.11076 A19 2.19665 0.00002 0.00000 -0.01505 -0.01504 2.18162 A20 1.63937 0.00125 0.00000 -0.03571 -0.03577 1.60359 A21 2.07533 -0.00037 0.00000 0.02091 0.02060 2.09593 A22 1.45618 -0.00053 0.00000 0.00050 -0.00156 1.45462 A23 1.95147 -0.00007 0.00000 -0.00099 -0.00077 1.95070 A24 1.95614 0.00036 0.00000 0.02087 0.02283 1.97897 A25 2.22862 -0.00076 0.00000 -0.04847 -0.04962 2.17900 A26 1.59127 0.00147 0.00000 0.00798 0.00575 1.59702 A27 2.08675 -0.00032 0.00000 0.00994 0.01101 2.09776 A28 1.40594 -0.00208 0.00000 0.02643 0.02945 1.43539 A29 1.92749 0.00111 0.00000 0.02892 0.02860 1.95609 A30 2.01010 0.00016 0.00000 -0.01883 -0.01876 1.99135 A31 1.32429 0.00144 0.00000 -0.02040 -0.02415 1.30014 A32 1.74129 0.00073 0.00000 0.05145 0.05235 1.79364 A33 2.09886 -0.00165 0.00000 -0.02458 -0.02670 2.07216 A34 1.71568 -0.00012 0.00000 0.06184 0.06211 1.77778 A35 2.17053 -0.00110 0.00000 -0.06503 -0.06484 2.10569 A36 2.19618 0.00099 0.00000 0.00234 0.00269 2.19887 D1 0.02340 0.00017 0.00000 -0.00629 -0.00547 0.01793 D2 -2.97401 0.00128 0.00000 0.00616 0.00732 -2.96669 D3 3.00926 -0.00068 0.00000 -0.02301 -0.02147 2.98779 D4 0.01185 0.00043 0.00000 -0.01056 -0.00867 0.00317 D5 -0.05973 -0.00025 0.00000 0.01694 0.01612 -0.04361 D6 3.11006 -0.00031 0.00000 0.00537 0.00487 3.11493 D7 -3.05009 0.00092 0.00000 0.04164 0.04124 -3.00885 D8 0.11970 0.00086 0.00000 0.03007 0.02999 0.14969 D9 0.72885 0.00145 0.00000 -0.05570 -0.05483 0.67402 D10 -0.75002 0.00121 0.00000 -0.03060 -0.02788 -0.77789 D11 -2.80819 0.00008 0.00000 -0.03979 -0.03888 -2.84707 D12 -2.57077 0.00054 0.00000 -0.07594 -0.07504 -2.64581 D13 2.23355 0.00030 0.00000 -0.05083 -0.04809 2.18547 D14 0.17538 -0.00083 0.00000 -0.06002 -0.05909 0.11629 D15 0.02505 0.00013 0.00000 -0.00551 -0.00596 0.01909 D16 3.13638 0.00035 0.00000 0.00579 0.00587 -3.14093 D17 3.02591 -0.00104 0.00000 -0.02217 -0.02366 3.00226 D18 -0.14594 -0.00081 0.00000 -0.01088 -0.01182 -0.15776 D19 -0.69743 0.00069 0.00000 0.04491 0.04592 -0.65151 D20 0.68057 -0.00070 0.00000 0.09102 0.09190 0.77247 D21 2.77576 0.00036 0.00000 0.07720 0.07705 2.85280 D22 2.59158 0.00167 0.00000 0.05890 0.06042 2.65200 D23 -2.31361 0.00028 0.00000 0.10501 0.10640 -2.20720 D24 -0.21842 0.00134 0.00000 0.09119 0.09155 -0.12687 D25 -0.04007 -0.00021 0.00000 0.00842 0.00817 -0.03190 D26 3.10394 0.00007 0.00000 0.01371 0.01376 3.11770 D27 3.13335 -0.00044 0.00000 -0.00409 -0.00465 3.12870 D28 -0.00582 -0.00016 0.00000 0.00120 0.00094 -0.00488 D29 0.00375 0.00015 0.00000 0.00208 0.00241 0.00616 D30 -3.13219 0.00022 0.00000 0.00418 0.00443 -3.12776 D31 -3.14014 -0.00012 0.00000 -0.00301 -0.00308 3.13996 D32 0.00710 -0.00004 0.00000 -0.00091 -0.00106 0.00604 D33 0.04691 0.00008 0.00000 -0.01480 -0.01461 0.03229 D34 -3.12431 0.00014 0.00000 -0.00213 -0.00248 -3.12679 D35 -3.10061 0.00000 0.00000 -0.01689 -0.01657 -3.11718 D36 0.01136 0.00006 0.00000 -0.00422 -0.00444 0.00692 D37 0.78261 0.00116 0.00000 0.08849 0.08950 0.87211 D38 2.46136 0.00108 0.00000 0.13785 0.13800 2.59935 D39 -1.34328 0.00178 0.00000 0.17633 0.17650 -1.16677 D40 -1.41078 0.00126 0.00000 0.10034 0.10082 -1.30996 D41 0.26797 0.00117 0.00000 0.14970 0.14931 0.41728 D42 2.74652 0.00187 0.00000 0.18818 0.18782 2.93434 D43 2.93666 0.00153 0.00000 0.10055 0.10147 3.03812 D44 -1.66778 0.00145 0.00000 0.14991 0.14996 -1.51782 D45 0.81077 0.00215 0.00000 0.18839 0.18847 0.99924 D46 -0.78001 -0.00005 0.00000 -0.08473 -0.08471 -0.86472 D47 -2.49136 -0.00100 0.00000 -0.12138 -0.12116 -2.61252 D48 1.26582 -0.00120 0.00000 -0.13207 -0.13140 1.13442 D49 1.45510 -0.00089 0.00000 -0.13844 -0.13850 1.31661 D50 -0.25625 -0.00184 0.00000 -0.17508 -0.17495 -0.43120 D51 -2.78226 -0.00204 0.00000 -0.18577 -0.18519 -2.96744 D52 -2.93901 -0.00058 0.00000 -0.09447 -0.09432 -3.03332 D53 1.63283 -0.00153 0.00000 -0.13111 -0.13077 1.50206 D54 -0.89318 -0.00173 0.00000 -0.14180 -0.14101 -1.03419 Item Value Threshold Converged? Maximum Force 0.014516 0.000450 NO RMS Force 0.002774 0.000300 NO Maximum Displacement 0.528796 0.001800 NO RMS Displacement 0.097858 0.001200 NO Predicted change in Energy=-6.425248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797697 -0.726943 -0.433673 2 6 0 0.809424 0.741668 -0.393326 3 6 0 1.999780 1.397290 0.094816 4 6 0 3.100024 0.679023 0.489758 5 6 0 3.081872 -0.754960 0.464105 6 6 0 1.965733 -1.430242 0.037115 7 6 0 -0.384390 -1.386019 -0.719671 8 6 0 -0.351428 1.454663 -0.635398 9 1 0 2.003106 2.486387 0.123296 10 1 0 4.003715 1.178413 0.836519 11 1 0 3.970207 -1.289523 0.797704 12 1 0 1.939452 -2.519304 0.027722 13 1 0 -1.120871 -1.057580 -1.449303 14 1 0 -1.107065 1.180798 -1.366088 15 16 0 -1.599856 0.004420 0.727718 16 8 0 -2.889767 0.055772 0.108171 17 8 0 -1.346007 -0.075095 2.127246 18 1 0 -0.419750 2.499558 -0.350003 19 1 0 -0.487707 -2.440446 -0.490951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469212 0.000000 3 C 2.497333 1.443977 0.000000 4 C 2.851346 2.455730 1.372015 0.000000 5 C 2.454433 2.852911 2.437105 1.434327 0.000000 6 C 1.442420 2.497904 2.828326 2.437314 1.372623 7 C 1.383295 2.461452 3.754260 4.227086 3.716791 8 C 2.473982 1.383668 2.462657 3.712158 4.228343 9 H 3.476884 2.176194 1.089475 2.145714 3.433106 10 H 3.939837 3.450617 2.147973 1.089170 2.174033 11 H 3.449290 3.941426 3.405231 2.174217 1.089121 12 H 2.174637 3.476806 3.917633 3.433613 2.146733 13 H 2.195844 2.842256 4.260182 4.959002 4.627717 14 H 2.852542 2.193634 3.439999 4.625531 4.964268 15 S 2.762604 2.757699 3.911270 4.754007 4.750234 16 O 3.808363 3.795519 5.070258 6.034206 6.036923 17 O 3.402746 3.415592 4.182461 4.797630 4.778532 18 H 3.449564 2.145442 2.695734 4.050722 4.849331 19 H 2.142810 3.437721 4.610741 4.854347 4.061390 6 7 8 9 10 6 C 0.000000 7 C 2.469363 0.000000 8 C 3.760875 2.842123 0.000000 9 H 3.917756 4.626691 2.680281 0.000000 10 H 3.405511 5.315403 4.605445 2.494378 0.000000 11 H 2.148538 4.612402 5.316095 4.310662 2.468468 12 H 1.089419 2.691314 4.634681 5.007008 4.311432 13 H 3.446076 1.087493 2.750608 4.979157 6.040367 14 H 4.269496 2.743842 1.086231 3.687274 5.565209 15 S 3.904947 2.346404 2.349438 4.416653 5.726264 16 O 5.078303 3.006825 2.992148 5.463362 7.022172 17 O 4.143995 3.278439 3.310823 4.668358 5.644182 18 H 4.613428 3.903283 1.085323 2.468687 4.766581 19 H 2.705315 1.083883 3.900168 5.554740 5.918715 11 12 13 14 15 11 H 0.000000 12 H 2.495837 0.000000 13 H 5.569732 3.699165 0.000000 14 H 6.046749 4.991465 2.239967 0.000000 15 S 5.718809 4.402939 2.469148 2.451680 0.000000 16 O 7.024565 5.473467 2.606582 2.572382 1.431903 17 O 5.612900 4.601782 3.715867 3.719912 1.424584 18 H 5.911521 5.558551 3.788570 1.801100 2.963081 19 H 4.781030 2.483212 1.797680 3.776623 2.949474 16 17 18 19 16 O 0.000000 17 O 2.544992 0.000000 18 H 3.504711 3.691010 0.000000 19 H 3.515671 3.631325 4.942482 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 0.673223 -0.721057 -0.626760 2 6 0 0.669843 0.747701 -0.590369 3 6 0 1.818491 1.414784 -0.024086 4 6 0 2.895141 0.707017 0.447417 5 6 0 2.890816 -0.727131 0.425137 6 6 0 1.812191 -1.413077 -0.075002 7 6 0 -0.480971 -1.390998 -0.990797 8 6 0 -0.477680 1.450071 -0.913487 9 1 0 1.810726 2.503940 0.001097 10 1 0 3.768784 1.215046 0.853552 11 1 0 3.758713 -1.253179 0.820374 12 1 0 1.795750 -2.502345 -0.082712 13 1 0 -1.168565 -1.070788 -1.770105 14 1 0 -1.179260 1.167835 -1.693247 15 16 0 -1.804185 -0.007297 0.365701 16 8 0 -3.049097 0.031371 -0.340729 17 8 0 -1.645972 -0.080999 1.779553 18 1 0 -0.574120 2.495079 -0.636749 19 1 0 -0.590836 -2.445676 -0.766329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000392 0.6912002 0.6452431 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9229777499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998955 0.043433 -0.010858 -0.009203 Ang= 5.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.566158178606E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008094232 0.011767253 -0.003293194 2 6 -0.005152374 -0.008270323 -0.004683339 3 6 0.014900152 -0.005680078 0.006073185 4 6 -0.011238753 0.011186581 -0.003778047 5 6 -0.011986413 -0.011001385 -0.004429846 6 6 0.015465751 0.004833439 0.006235262 7 6 0.001052923 0.003770607 0.005802765 8 6 0.001756727 -0.005880805 0.006182325 9 1 0.000296532 -0.000080185 -0.000007634 10 1 -0.000180664 0.000198443 -0.000168348 11 1 -0.000195777 -0.000205046 -0.000195829 12 1 0.000396301 0.000033831 -0.000133105 13 1 0.001892291 0.000354794 -0.000087006 14 1 0.001481445 0.000255469 -0.001108203 15 16 -0.003357515 -0.000516780 -0.005800927 16 8 0.000713563 -0.000122378 0.000936171 17 8 0.003725483 0.000270101 -0.000734578 18 1 -0.000705656 -0.000442701 -0.000514440 19 1 -0.000769785 -0.000470837 -0.000295213 ------------------------------------------------------------------- Cartesian Forces: Max 0.015465751 RMS 0.005412583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014747303 RMS 0.002489721 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06725 -0.00020 0.00445 0.00933 0.01127 Eigenvalues --- 0.01177 0.01261 0.01653 0.01740 0.02231 Eigenvalues --- 0.02405 0.02648 0.02736 0.02847 0.02967 Eigenvalues --- 0.03385 0.03433 0.03598 0.04336 0.04545 Eigenvalues --- 0.04918 0.05067 0.05360 0.06334 0.09506 Eigenvalues --- 0.10194 0.10705 0.10906 0.11331 0.11536 Eigenvalues --- 0.14996 0.15306 0.16152 0.25619 0.25754 Eigenvalues --- 0.25791 0.26173 0.26917 0.27050 0.27081 Eigenvalues --- 0.27858 0.28123 0.37284 0.39528 0.46300 Eigenvalues --- 0.49977 0.51304 0.51962 0.53412 0.54278 Eigenvalues --- 0.68983 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.64058 -0.54602 -0.21070 -0.20497 0.17602 D12 D9 A28 A22 D13 1 0.16417 0.15726 0.14345 0.09481 0.08224 RFO step: Lambda0=1.089732329D-04 Lambda=-6.11316633D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.09416978 RMS(Int)= 0.00676626 Iteration 2 RMS(Cart)= 0.00686306 RMS(Int)= 0.00146968 Iteration 3 RMS(Cart)= 0.00003778 RMS(Int)= 0.00146924 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00146924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77641 -0.00970 0.00000 -0.05378 -0.05463 2.72178 R2 2.72578 0.00469 0.00000 0.04136 0.04127 2.76705 R3 2.61405 -0.00344 0.00000 -0.00691 -0.00647 2.60758 R4 2.72872 0.00442 0.00000 0.03605 0.03583 2.76455 R5 2.61475 -0.00396 0.00000 -0.00570 -0.00667 2.60808 R6 2.59273 -0.01425 0.00000 -0.05527 -0.05517 2.53756 R7 2.05881 -0.00008 0.00000 0.00032 0.00032 2.05913 R8 2.71049 0.00405 0.00000 0.03903 0.03936 2.74985 R9 2.05823 -0.00011 0.00000 0.00131 0.00131 2.05955 R10 2.59388 -0.01475 0.00000 -0.05637 -0.05613 2.53775 R11 2.05814 -0.00012 0.00000 0.00157 0.00157 2.05971 R12 2.05870 -0.00004 0.00000 0.00069 0.00069 2.05940 R13 2.05506 -0.00112 0.00000 -0.00516 -0.00516 2.04991 R14 4.43406 -0.00446 0.00000 0.10745 0.10697 4.54103 R15 2.04824 0.00047 0.00000 -0.00470 -0.00470 2.04354 R16 2.05268 -0.00035 0.00000 0.00465 0.00465 2.05733 R17 4.43979 -0.00339 0.00000 -0.08389 -0.08275 4.35705 R18 2.05096 -0.00052 0.00000 -0.00384 -0.00384 2.04712 R19 2.70590 -0.00105 0.00000 -0.00773 -0.00773 2.69818 R20 2.69207 -0.00007 0.00000 0.00003 0.00003 2.69211 A1 2.06231 -0.00082 0.00000 -0.00150 -0.00182 2.06049 A2 2.08146 0.00177 0.00000 0.00155 0.00030 2.08177 A3 2.12605 -0.00098 0.00000 -0.00228 -0.00072 2.12533 A4 2.05977 -0.00053 0.00000 0.00710 0.00786 2.06763 A5 2.09854 -0.00034 0.00000 -0.02346 -0.02591 2.07262 A6 2.11389 0.00081 0.00000 0.01348 0.01499 2.12889 A7 2.11845 0.00014 0.00000 -0.00678 -0.00731 2.11114 A8 2.05470 0.00021 0.00000 -0.01201 -0.01175 2.04295 A9 2.10989 -0.00035 0.00000 0.01883 0.01910 2.12898 A10 2.10376 0.00039 0.00000 0.00224 0.00224 2.10600 A11 2.11410 -0.00048 0.00000 0.01357 0.01357 2.12767 A12 2.06529 0.00009 0.00000 -0.01581 -0.01580 2.04949 A13 2.10331 0.00051 0.00000 0.00377 0.00391 2.10722 A14 2.06565 0.00006 0.00000 -0.01667 -0.01674 2.04891 A15 2.11420 -0.00057 0.00000 0.01292 0.01285 2.12705 A16 2.11779 0.00031 0.00000 -0.00415 -0.00445 2.11334 A17 2.05451 0.00017 0.00000 -0.01309 -0.01294 2.04158 A18 2.11076 -0.00048 0.00000 0.01729 0.01743 2.12819 A19 2.18162 -0.00096 0.00000 -0.02711 -0.02745 2.15416 A20 1.60359 0.00043 0.00000 -0.04004 -0.03967 1.56393 A21 2.09593 0.00060 0.00000 0.03767 0.03705 2.13298 A22 1.45462 0.00020 0.00000 0.00990 0.00893 1.46355 A23 1.95070 0.00014 0.00000 0.00376 0.00382 1.95452 A24 1.97897 -0.00035 0.00000 -0.01717 -0.01633 1.96264 A25 2.17900 -0.00031 0.00000 -0.03186 -0.03334 2.14566 A26 1.59702 0.00108 0.00000 -0.00004 -0.00056 1.59646 A27 2.09776 0.00002 0.00000 0.02476 0.02554 2.12330 A28 1.43539 0.00040 0.00000 0.05654 0.05903 1.49441 A29 1.95609 -0.00008 0.00000 -0.00207 -0.00164 1.95445 A30 1.99135 -0.00061 0.00000 -0.04003 -0.04082 1.95053 A31 1.30014 -0.00152 0.00000 -0.03505 -0.03812 1.26202 A32 1.79364 0.00114 0.00000 0.08776 0.08851 1.88215 A33 2.07216 -0.00104 0.00000 -0.07385 -0.08183 1.99033 A34 1.77778 0.00162 0.00000 0.10865 0.10884 1.88663 A35 2.10569 -0.00180 0.00000 -0.11702 -0.12173 1.98396 A36 2.19887 0.00084 0.00000 0.02226 0.02610 2.22497 D1 0.01793 -0.00026 0.00000 -0.02367 -0.02308 -0.00515 D2 -2.96669 0.00009 0.00000 -0.00458 -0.00436 -2.97105 D3 2.98779 -0.00049 0.00000 -0.03806 -0.03681 2.95098 D4 0.00317 -0.00014 0.00000 -0.01898 -0.01810 -0.01492 D5 -0.04361 0.00014 0.00000 0.02331 0.02292 -0.02069 D6 3.11493 0.00023 0.00000 0.02009 0.02006 3.13499 D7 -3.00885 0.00009 0.00000 0.03769 0.03691 -2.97194 D8 0.14969 0.00018 0.00000 0.03447 0.03405 0.18375 D9 0.67402 0.00065 0.00000 -0.02795 -0.02776 0.64625 D10 -0.77789 0.00006 0.00000 -0.01334 -0.01347 -0.79136 D11 -2.84707 -0.00001 0.00000 0.02125 0.02145 -2.82562 D12 -2.64581 0.00044 0.00000 -0.04279 -0.04213 -2.68794 D13 2.18547 -0.00015 0.00000 -0.02818 -0.02783 2.15763 D14 0.11629 -0.00022 0.00000 0.00641 0.00709 0.12338 D15 0.01909 0.00019 0.00000 0.01060 0.01028 0.02936 D16 -3.14093 0.00011 0.00000 0.01294 0.01293 -3.12800 D17 3.00226 -0.00027 0.00000 -0.01215 -0.01294 2.98931 D18 -0.15776 -0.00036 0.00000 -0.00981 -0.01029 -0.16805 D19 -0.65151 -0.00139 0.00000 0.00900 0.01005 -0.64146 D20 0.77247 -0.00012 0.00000 0.08044 0.08247 0.85495 D21 2.85280 -0.00011 0.00000 0.04076 0.04131 2.89411 D22 2.65200 -0.00090 0.00000 0.02940 0.03028 2.68228 D23 -2.20720 0.00037 0.00000 0.10085 0.10270 -2.10450 D24 -0.12687 0.00038 0.00000 0.06117 0.06154 -0.06533 D25 -0.03190 -0.00007 0.00000 0.00386 0.00391 -0.02798 D26 3.11770 -0.00014 0.00000 0.00304 0.00327 3.12098 D27 3.12870 0.00001 0.00000 0.00178 0.00146 3.13016 D28 -0.00488 -0.00006 0.00000 0.00096 0.00082 -0.00406 D29 0.00616 -0.00006 0.00000 -0.00506 -0.00475 0.00141 D30 -3.12776 -0.00011 0.00000 -0.00688 -0.00674 -3.13450 D31 3.13996 0.00001 0.00000 -0.00413 -0.00400 3.13596 D32 0.00604 -0.00004 0.00000 -0.00596 -0.00599 0.00005 D33 0.03229 0.00003 0.00000 -0.00903 -0.00903 0.02327 D34 -3.12679 -0.00006 0.00000 -0.00602 -0.00633 -3.13312 D35 -3.11718 0.00007 0.00000 -0.00729 -0.00708 -3.12426 D36 0.00692 -0.00001 0.00000 -0.00427 -0.00438 0.00253 D37 0.87211 -0.00174 0.00000 0.04017 0.04149 0.91360 D38 2.59935 -0.00059 0.00000 0.12669 0.12724 2.72660 D39 -1.16677 0.00100 0.00000 0.18779 0.18470 -0.98207 D40 -1.30996 -0.00072 0.00000 0.06311 0.06468 -1.24528 D41 0.41728 0.00043 0.00000 0.14964 0.15043 0.56771 D42 2.93434 0.00202 0.00000 0.21073 0.20789 -3.14095 D43 3.03812 -0.00094 0.00000 0.05556 0.05757 3.09570 D44 -1.51782 0.00021 0.00000 0.14209 0.14333 -1.37449 D45 0.99924 0.00180 0.00000 0.20318 0.20079 1.20002 D46 -0.86472 0.00081 0.00000 -0.05607 -0.05726 -0.92198 D47 -2.61252 0.00026 0.00000 -0.11598 -0.11650 -2.72903 D48 1.13442 -0.00113 0.00000 -0.15630 -0.15247 0.98194 D49 1.31661 0.00031 0.00000 -0.09186 -0.09316 1.22345 D50 -0.43120 -0.00024 0.00000 -0.15178 -0.15239 -0.58359 D51 -2.96744 -0.00163 0.00000 -0.19210 -0.18836 3.12738 D52 -3.03332 0.00038 0.00000 -0.07096 -0.07267 -3.10600 D53 1.50206 -0.00017 0.00000 -0.13088 -0.13191 1.37015 D54 -1.03419 -0.00156 0.00000 -0.17120 -0.16788 -1.20207 Item Value Threshold Converged? Maximum Force 0.014747 0.000450 NO RMS Force 0.002490 0.000300 NO Maximum Displacement 0.588271 0.001800 NO RMS Displacement 0.095831 0.001200 NO Predicted change in Energy=-4.269975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796910 -0.718986 -0.478308 2 6 0 0.804257 0.720172 -0.421380 3 6 0 1.980019 1.390031 0.134545 4 6 0 3.044002 0.684959 0.551655 5 6 0 3.040168 -0.769007 0.492935 6 6 0 1.973897 -1.433946 0.019278 7 6 0 -0.377528 -1.376272 -0.782811 8 6 0 -0.365226 1.401257 -0.691960 9 1 0 1.955682 2.478513 0.178587 10 1 0 3.935279 1.168920 0.950667 11 1 0 3.929125 -1.287736 0.851640 12 1 0 1.946912 -2.522443 -0.026303 13 1 0 -1.100706 -1.005625 -1.501384 14 1 0 -1.077120 1.077494 -1.449347 15 16 0 -1.554711 0.051605 0.750118 16 8 0 -2.926480 0.080888 0.355095 17 8 0 -1.034708 0.033156 2.076295 18 1 0 -0.481619 2.450317 -0.448149 19 1 0 -0.523984 -2.425417 -0.565417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440302 0.000000 3 C 2.494652 1.462936 0.000000 4 C 2.842763 2.442231 1.342820 0.000000 5 C 2.444999 2.837767 2.431832 1.455156 0.000000 6 C 1.464260 2.490474 2.826336 2.432758 1.342918 7 C 1.379874 2.433583 3.748600 4.211453 3.698235 8 C 2.427270 1.380138 2.486647 3.698986 4.208412 9 H 3.463851 2.185750 1.089644 2.130835 3.438214 10 H 3.931350 3.447780 2.130255 1.089864 2.183187 11 H 3.450073 3.926458 3.388757 2.182879 1.089951 12 H 2.186154 3.460679 3.915920 3.438760 2.130576 13 H 2.174810 2.788130 4.231584 4.924596 4.602188 14 H 2.771687 2.173470 3.457237 4.598014 4.912645 15 S 2.762782 2.717374 3.829443 4.646362 4.674661 16 O 3.898461 3.863936 5.082935 6.004181 6.028450 17 O 3.232111 3.176817 3.834069 4.402868 4.444671 18 H 3.417606 2.155829 2.742882 4.067690 4.863401 19 H 2.159689 3.417557 4.617101 4.863415 4.070255 6 7 8 9 10 6 C 0.000000 7 C 2.485130 0.000000 8 C 3.743759 2.779042 0.000000 9 H 3.915744 4.607333 2.702766 0.000000 10 H 3.389605 5.299363 4.609398 2.495987 0.000000 11 H 2.130052 4.607225 5.296682 4.304894 2.458659 12 H 1.089785 2.699821 4.602663 5.005160 4.305141 13 H 3.456741 1.084765 2.643706 4.929810 6.008523 14 H 4.215791 2.637170 1.088692 3.716303 5.558108 15 S 3.897699 2.403011 2.305651 4.305739 5.606122 16 O 5.140155 3.148857 3.065896 5.441990 6.972966 17 O 3.928792 3.254667 3.159611 4.303893 5.220897 18 H 4.619042 3.842606 1.083290 2.516749 4.807043 19 H 2.750325 1.081394 3.832056 5.545341 5.924761 11 12 13 14 15 11 H 0.000000 12 H 2.494885 0.000000 13 H 5.560172 3.710065 0.000000 14 H 5.995943 4.912166 2.083902 0.000000 15 S 5.645936 4.414739 2.528462 2.473498 0.000000 16 O 7.008495 5.538299 2.821432 2.769363 1.427813 17 O 5.280546 4.454443 3.726018 3.677308 1.424601 18 H 5.925973 5.550141 3.665530 1.800462 2.888112 19 H 4.809630 2.530886 1.795676 3.654815 2.988087 16 17 18 19 16 O 0.000000 17 O 2.558048 0.000000 18 H 3.498105 3.538558 0.000000 19 H 3.591781 3.644730 4.877328 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 0.666273 -0.778704 -0.616473 2 6 0 0.631003 0.658567 -0.702947 3 6 0 1.748546 1.418464 -0.142738 4 6 0 2.800932 0.793480 0.409572 5 6 0 2.840225 -0.658578 0.495965 6 6 0 1.826264 -1.401882 0.023937 7 6 0 -0.467073 -1.501483 -0.928196 8 6 0 -0.535745 1.270484 -1.114090 9 1 0 1.691988 2.504616 -0.209067 10 1 0 3.650215 1.343632 0.814363 11 1 0 3.716915 -1.109771 0.960543 12 1 0 1.831736 -2.489915 0.085468 13 1 0 -1.150400 -1.227203 -1.724781 14 1 0 -1.186506 0.850651 -1.879272 15 16 0 -1.782022 0.029199 0.376558 16 8 0 -3.124652 -0.026122 -0.106074 17 8 0 -1.351396 0.157813 1.728412 18 1 0 -0.696393 2.333868 -0.983995 19 1 0 -0.599377 -2.528672 -0.617078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029843 0.7112359 0.6671119 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5953642881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998533 0.052578 -0.011672 -0.005614 Ang= 6.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.516153946512E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356691 -0.015223049 0.000832860 2 6 0.003281138 0.013284244 -0.001007960 3 6 -0.014303205 0.005414798 -0.006382340 4 6 0.011385023 -0.009899823 0.004592288 5 6 0.011245807 0.009198628 0.004924597 6 6 -0.014168227 -0.005136874 -0.006022554 7 6 0.001077069 0.002481289 0.004753368 8 6 -0.000604087 0.001206550 0.002603864 9 1 -0.000219655 0.000204052 -0.000113672 10 1 0.000247499 -0.000114559 0.000128491 11 1 0.000269578 0.000100053 0.000064077 12 1 -0.000222773 -0.000147191 -0.000121031 13 1 -0.000781019 -0.000196940 0.000387435 14 1 0.000163225 0.001334926 -0.000433039 15 16 -0.001992293 -0.002373349 -0.004316201 16 8 0.001531738 0.000180685 -0.000051436 17 8 0.000702036 0.000127700 0.000450297 18 1 0.000468812 0.000129350 0.000240170 19 1 0.001562643 -0.000570491 -0.000529212 ------------------------------------------------------------------- Cartesian Forces: Max 0.015223049 RMS 0.005162683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014675477 RMS 0.002434733 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06690 0.00062 0.00467 0.00991 0.01129 Eigenvalues --- 0.01214 0.01277 0.01663 0.01737 0.02240 Eigenvalues --- 0.02394 0.02646 0.02734 0.02860 0.02964 Eigenvalues --- 0.03343 0.03439 0.03590 0.04326 0.04573 Eigenvalues --- 0.04950 0.05082 0.05339 0.06330 0.09602 Eigenvalues --- 0.10170 0.10797 0.10906 0.11360 0.11521 Eigenvalues --- 0.14976 0.15328 0.16081 0.25684 0.25766 Eigenvalues --- 0.26137 0.26196 0.26972 0.27041 0.27587 Eigenvalues --- 0.28123 0.28504 0.37042 0.39523 0.46206 Eigenvalues --- 0.49979 0.51304 0.51900 0.53406 0.54278 Eigenvalues --- 0.69611 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.64660 0.53972 0.20948 0.20550 -0.17108 D12 D9 A28 A22 D50 1 -0.16349 -0.15813 -0.14687 -0.09255 0.08457 RFO step: Lambda0=1.107438758D-04 Lambda=-3.16841485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03493285 RMS(Int)= 0.00085850 Iteration 2 RMS(Cart)= 0.00087644 RMS(Int)= 0.00033863 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00033863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72178 0.01191 0.00000 0.05856 0.05864 2.78041 R2 2.76705 -0.00350 0.00000 -0.03071 -0.03069 2.73636 R3 2.60758 -0.00322 0.00000 -0.01540 -0.01501 2.59258 R4 2.76455 -0.00370 0.00000 -0.03159 -0.03160 2.73295 R5 2.60808 0.00010 0.00000 -0.00703 -0.00737 2.60071 R6 2.53756 0.01468 0.00000 0.04460 0.04458 2.58214 R7 2.05913 0.00020 0.00000 -0.00019 -0.00019 2.05894 R8 2.74985 -0.00262 0.00000 -0.03035 -0.03036 2.71948 R9 2.05955 0.00020 0.00000 -0.00113 -0.00113 2.05842 R10 2.53775 0.01410 0.00000 0.04300 0.04301 2.58076 R11 2.05971 0.00019 0.00000 -0.00108 -0.00108 2.05862 R12 2.05940 0.00016 0.00000 -0.00046 -0.00046 2.05893 R13 2.04991 0.00020 0.00000 0.00642 0.00642 2.05633 R14 4.54103 -0.00200 0.00000 -0.09062 -0.09092 4.45011 R15 2.04354 0.00024 0.00000 0.00371 0.00371 2.04724 R16 2.05733 -0.00020 0.00000 -0.00052 -0.00052 2.05681 R17 4.35705 0.00078 0.00000 0.13486 0.13509 4.49214 R18 2.04712 0.00013 0.00000 -0.00189 -0.00189 2.04523 R19 2.69818 -0.00145 0.00000 -0.00588 -0.00588 2.69230 R20 2.69211 0.00067 0.00000 0.00096 0.00096 2.69307 A1 2.06049 0.00067 0.00000 -0.00207 -0.00232 2.05817 A2 2.08177 -0.00006 0.00000 -0.00103 -0.00055 2.08122 A3 2.12533 -0.00066 0.00000 0.00272 0.00251 2.12784 A4 2.06763 -0.00006 0.00000 -0.00744 -0.00738 2.06025 A5 2.07262 -0.00013 0.00000 -0.00345 -0.00385 2.06877 A6 2.12889 0.00008 0.00000 0.00477 0.00447 2.13335 A7 2.11114 0.00024 0.00000 0.00755 0.00755 2.11869 A8 2.04295 -0.00038 0.00000 0.00693 0.00692 2.04987 A9 2.12898 0.00013 0.00000 -0.01452 -0.01452 2.11446 A10 2.10600 -0.00040 0.00000 -0.00151 -0.00151 2.10449 A11 2.12767 0.00043 0.00000 -0.01042 -0.01042 2.11726 A12 2.04949 -0.00003 0.00000 0.01193 0.01193 2.06142 A13 2.10722 -0.00054 0.00000 -0.00232 -0.00228 2.10494 A14 2.04891 0.00005 0.00000 0.01218 0.01216 2.06107 A15 2.12705 0.00049 0.00000 -0.00987 -0.00989 2.11715 A16 2.11334 0.00008 0.00000 0.00565 0.00572 2.11906 A17 2.04158 -0.00029 0.00000 0.00877 0.00873 2.05031 A18 2.12819 0.00022 0.00000 -0.01444 -0.01448 2.11370 A19 2.15416 0.00034 0.00000 -0.01351 -0.01325 2.14092 A20 1.56393 0.00060 0.00000 0.03464 0.03466 1.59859 A21 2.13298 -0.00083 0.00000 0.00329 0.00196 2.13494 A22 1.46355 -0.00123 0.00000 -0.02386 -0.02373 1.43981 A23 1.95452 0.00029 0.00000 -0.00235 -0.00228 1.95224 A24 1.96264 0.00138 0.00000 0.02294 0.02260 1.98524 A25 2.14566 -0.00011 0.00000 -0.00565 -0.00598 2.13968 A26 1.59646 -0.00069 0.00000 -0.00118 -0.00110 1.59536 A27 2.12330 0.00015 0.00000 0.01273 0.01287 2.13617 A28 1.49441 -0.00034 0.00000 -0.02277 -0.02245 1.47196 A29 1.95445 -0.00020 0.00000 -0.00474 -0.00464 1.94981 A30 1.95053 0.00150 0.00000 0.01456 0.01396 1.96449 A31 1.26202 0.00299 0.00000 0.00451 0.00377 1.26579 A32 1.88215 0.00012 0.00000 0.03736 0.03702 1.91917 A33 1.99033 -0.00156 0.00000 -0.05088 -0.05195 1.93839 A34 1.88663 -0.00031 0.00000 0.05409 0.05353 1.94015 A35 1.98396 -0.00137 0.00000 -0.06688 -0.06736 1.91660 A36 2.22497 0.00096 0.00000 0.01715 0.01812 2.24309 D1 -0.00515 -0.00023 0.00000 -0.01447 -0.01426 -0.01941 D2 -2.97105 0.00038 0.00000 0.02290 0.02285 -2.94820 D3 2.95098 -0.00057 0.00000 -0.01637 -0.01605 2.93494 D4 -0.01492 0.00005 0.00000 0.02100 0.02107 0.00615 D5 -0.02069 0.00000 0.00000 0.00825 0.00814 -0.01254 D6 3.13499 -0.00001 0.00000 0.01036 0.01035 -3.13784 D7 -2.97194 0.00027 0.00000 0.01064 0.01034 -2.96159 D8 0.18375 0.00026 0.00000 0.01275 0.01255 0.19630 D9 0.64625 0.00022 0.00000 -0.03101 -0.03111 0.61514 D10 -0.79136 0.00133 0.00000 -0.02672 -0.02648 -0.81783 D11 -2.82562 -0.00052 0.00000 -0.08001 -0.08003 -2.90565 D12 -2.68794 0.00002 0.00000 -0.03353 -0.03352 -2.72146 D13 2.15763 0.00113 0.00000 -0.02924 -0.02888 2.12875 D14 0.12338 -0.00072 0.00000 -0.08253 -0.08244 0.04093 D15 0.02936 0.00027 0.00000 0.01182 0.01163 0.04099 D16 -3.12800 0.00025 0.00000 0.00852 0.00839 -3.11961 D17 2.98931 -0.00039 0.00000 -0.02775 -0.02788 2.96143 D18 -0.16805 -0.00041 0.00000 -0.03105 -0.03112 -0.19917 D19 -0.64146 -0.00141 0.00000 -0.02765 -0.02753 -0.66899 D20 0.85495 -0.00227 0.00000 -0.05543 -0.05476 0.80019 D21 2.89411 -0.00086 0.00000 -0.03412 -0.03381 2.86030 D22 2.68228 -0.00076 0.00000 0.01242 0.01251 2.69479 D23 -2.10450 -0.00161 0.00000 -0.01536 -0.01472 -2.11922 D24 -0.06533 -0.00021 0.00000 0.00596 0.00623 -0.05911 D25 -0.02798 -0.00009 0.00000 -0.00237 -0.00239 -0.03037 D26 3.12098 -0.00008 0.00000 -0.00239 -0.00237 3.11860 D27 3.13016 -0.00006 0.00000 0.00088 0.00077 3.13093 D28 -0.00406 -0.00005 0.00000 0.00086 0.00078 -0.00328 D29 0.00141 -0.00014 0.00000 -0.00452 -0.00449 -0.00308 D30 -3.13450 -0.00001 0.00000 -0.00317 -0.00318 -3.13768 D31 3.13596 -0.00015 0.00000 -0.00459 -0.00460 3.13136 D32 0.00005 -0.00002 0.00000 -0.00324 -0.00329 -0.00324 D33 0.02327 0.00016 0.00000 0.00132 0.00126 0.02452 D34 -3.13312 0.00017 0.00000 -0.00070 -0.00084 -3.13396 D35 -3.12426 0.00002 0.00000 -0.00002 -0.00002 -3.12428 D36 0.00253 0.00003 0.00000 -0.00204 -0.00211 0.00042 D37 0.91360 -0.00029 0.00000 -0.01018 -0.01002 0.90359 D38 2.72660 0.00010 0.00000 0.04006 0.04027 2.76687 D39 -0.98207 -0.00014 0.00000 0.05298 0.05229 -0.92977 D40 -1.24528 -0.00065 0.00000 0.00618 0.00651 -1.23877 D41 0.56771 -0.00026 0.00000 0.05642 0.05680 0.62451 D42 -3.14095 -0.00050 0.00000 0.06934 0.06882 -3.07213 D43 3.09570 -0.00054 0.00000 0.01726 0.01795 3.11364 D44 -1.37449 -0.00015 0.00000 0.06750 0.06823 -1.30626 D45 1.20002 -0.00039 0.00000 0.08043 0.08026 1.28028 D46 -0.92198 0.00108 0.00000 0.01741 0.01783 -0.90416 D47 -2.72903 0.00010 0.00000 -0.01066 -0.01091 -2.73994 D48 0.98194 0.00066 0.00000 -0.02492 -0.02417 0.95777 D49 1.22345 0.00103 0.00000 0.01226 0.01252 1.23597 D50 -0.58359 0.00004 0.00000 -0.01581 -0.01622 -0.59981 D51 3.12738 0.00061 0.00000 -0.03006 -0.02948 3.09789 D52 -3.10600 0.00079 0.00000 -0.00081 -0.00063 -3.10662 D53 1.37015 -0.00019 0.00000 -0.02888 -0.02936 1.34078 D54 -1.20207 0.00037 0.00000 -0.04314 -0.04262 -1.24469 Item Value Threshold Converged? Maximum Force 0.014675 0.000450 NO RMS Force 0.002435 0.000300 NO Maximum Displacement 0.157009 0.001800 NO RMS Displacement 0.034893 0.001200 NO Predicted change in Energy=-1.698202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790920 -0.720712 -0.474791 2 6 0 0.817096 0.750109 -0.446211 3 6 0 1.983857 1.398692 0.110151 4 6 0 3.055781 0.676785 0.553892 5 6 0 3.037111 -0.761608 0.513232 6 6 0 1.946598 -1.429517 0.033903 7 6 0 -0.385445 -1.364639 -0.764135 8 6 0 -0.349052 1.433483 -0.705311 9 1 0 1.984062 2.487654 0.145776 10 1 0 3.942532 1.167472 0.953149 11 1 0 3.912046 -1.296550 0.880749 12 1 0 1.920882 -2.518395 0.005934 13 1 0 -1.110758 -0.971968 -1.473944 14 1 0 -1.063749 1.108816 -1.459268 15 16 0 -1.578612 0.000393 0.738721 16 8 0 -2.963375 -0.002197 0.403752 17 8 0 -0.978063 -0.013944 2.031033 18 1 0 -0.475251 2.479567 -0.458051 19 1 0 -0.522412 -2.425559 -0.592826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471332 0.000000 3 C 2.501426 1.446212 0.000000 4 C 2.853205 2.453017 1.366410 0.000000 5 C 2.454228 2.852067 2.436948 1.439088 0.000000 6 C 1.448021 2.501411 2.829482 2.436634 1.365678 7 C 1.371932 2.453435 3.743524 4.212677 3.702594 8 C 2.448108 1.376239 2.471569 3.708244 4.215373 9 H 3.478836 2.175160 1.089544 2.143452 3.435351 10 H 3.941688 3.449746 2.144881 1.089269 2.175928 11 H 3.451159 3.940603 3.402361 2.175793 1.089377 12 H 2.177056 3.479353 3.918980 3.434738 2.142340 13 H 2.162826 2.781799 4.207853 4.918389 4.604121 14 H 2.784989 2.166226 3.440205 4.605431 4.919990 15 S 2.758130 2.775887 3.878340 4.687138 4.683630 16 O 3.922095 3.947197 5.150126 6.059191 6.049341 17 O 3.147694 3.153270 3.802407 4.350971 4.357103 18 H 3.441693 2.159010 2.745606 4.091728 4.877017 19 H 2.155291 3.449732 4.626063 4.872675 4.081949 6 7 8 9 10 6 C 0.000000 7 C 2.465664 0.000000 8 C 3.743423 2.798977 0.000000 9 H 3.918947 4.613313 2.697971 0.000000 10 H 3.401928 5.300192 4.608573 2.496064 0.000000 11 H 2.144251 4.602033 5.303359 4.310163 2.465274 12 H 1.089541 2.691339 4.612571 5.008400 4.309281 13 H 3.439532 1.088162 2.637648 4.916339 6.000310 14 H 4.211281 2.657308 1.088417 3.710325 5.557521 15 S 3.868917 2.354896 2.377139 4.385281 5.647218 16 O 5.126584 3.141008 3.182119 5.544641 7.025775 17 O 3.813925 3.160465 3.158841 4.311191 5.173957 18 H 4.624750 3.857418 1.082291 2.532368 4.819738 19 H 2.735123 1.083355 3.864572 5.564855 5.935961 11 12 13 14 15 11 H 0.000000 12 H 2.494582 0.000000 13 H 5.556841 3.711107 0.000000 14 H 6.001666 4.920518 2.081367 0.000000 15 S 5.643541 4.373526 2.461759 2.514923 0.000000 16 O 7.012438 5.508673 2.810407 2.883361 1.424704 17 O 5.184727 4.333265 3.635971 3.667442 1.425109 18 H 5.941365 5.562046 3.653629 1.796587 2.965800 19 H 4.807338 2.517304 1.798734 3.679072 2.962064 16 17 18 19 16 O 0.000000 17 O 2.567031 0.000000 18 H 3.618373 3.558926 0.000000 19 H 3.581082 3.592791 4.907204 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 0.645394 -0.733200 -0.667813 2 6 0 0.661114 0.738015 -0.677690 3 6 0 1.785905 1.410082 -0.065561 4 6 0 2.831275 0.708454 0.465473 5 6 0 2.823633 -0.730611 0.462896 6 6 0 1.770092 -1.419356 -0.066973 7 6 0 -0.506171 -1.393527 -1.014315 8 6 0 -0.489928 1.405362 -1.029521 9 1 0 1.777478 2.499578 -0.059673 10 1 0 3.687656 1.216359 0.907231 11 1 0 3.676235 -1.248879 0.900173 12 1 0 1.752567 -2.508755 -0.066861 13 1 0 -1.186633 -1.025521 -1.779587 14 1 0 -1.152782 1.055204 -1.818613 15 16 0 -1.801398 0.002248 0.371231 16 8 0 -3.161728 -0.019791 -0.051612 17 8 0 -1.285084 0.027103 1.699289 18 1 0 -0.637847 2.456715 -0.819446 19 1 0 -0.647686 -2.450478 -0.823302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0091331 0.7096069 0.6635423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3764001798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999255 -0.037952 -0.001813 0.006830 Ang= -4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.504223249203E-02 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067841 0.008433244 0.000102161 2 6 -0.006853038 -0.007999692 0.001834870 3 6 0.012234957 -0.003009495 0.003928454 4 6 -0.008170889 0.009059301 -0.003228714 5 6 -0.007816524 -0.008292658 -0.003576322 6 6 0.011423028 0.002646224 0.004103226 7 6 -0.003900117 -0.000401503 -0.003304757 8 6 -0.000398399 -0.000816341 -0.002903712 9 1 0.000219057 0.000022274 0.000118880 10 1 -0.000184497 0.000182181 -0.000011917 11 1 -0.000163215 -0.000155620 -0.000063559 12 1 0.000092931 -0.000005721 0.000155306 13 1 -0.000369056 -0.001935575 -0.000766976 14 1 -0.000642822 0.000694807 0.001504069 15 16 0.002973098 0.001278371 0.000077083 16 8 0.000432840 0.000102358 -0.000754636 17 8 -0.001497778 -0.000214012 0.000768530 18 1 0.001062922 -0.000168724 0.000780985 19 1 0.000489660 0.000580581 0.001237031 ------------------------------------------------------------------- Cartesian Forces: Max 0.012234957 RMS 0.003925666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010392253 RMS 0.001721824 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06729 0.00239 0.00529 0.00782 0.01118 Eigenvalues --- 0.01161 0.01259 0.01661 0.01737 0.02243 Eigenvalues --- 0.02398 0.02650 0.02741 0.02898 0.02967 Eigenvalues --- 0.03367 0.03525 0.03590 0.04327 0.04638 Eigenvalues --- 0.04942 0.05088 0.05388 0.06378 0.09904 Eigenvalues --- 0.10316 0.10797 0.10906 0.11401 0.11513 Eigenvalues --- 0.14950 0.15356 0.15999 0.25700 0.25766 Eigenvalues --- 0.26155 0.26303 0.26974 0.27041 0.27680 Eigenvalues --- 0.28124 0.30688 0.37321 0.39528 0.46982 Eigenvalues --- 0.49978 0.51306 0.51909 0.53413 0.54272 Eigenvalues --- 0.70318 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.65268 -0.53082 -0.21143 -0.20606 0.17092 D12 D9 A28 A22 D13 1 0.16312 0.15822 0.14845 0.09017 0.08721 RFO step: Lambda0=3.146136911D-07 Lambda=-1.88523406D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04434432 RMS(Int)= 0.00157929 Iteration 2 RMS(Cart)= 0.00155814 RMS(Int)= 0.00029809 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00029809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78041 -0.00513 0.00000 -0.02206 -0.02231 2.75811 R2 2.73636 0.00395 0.00000 0.01598 0.01596 2.75232 R3 2.59258 0.00384 0.00000 0.00684 0.00674 2.59932 R4 2.73295 0.00455 0.00000 0.01871 0.01870 2.75164 R5 2.60071 -0.00049 0.00000 0.00113 0.00102 2.60174 R6 2.58214 -0.01039 0.00000 -0.02031 -0.02029 2.56185 R7 2.05894 0.00003 0.00000 0.00046 0.00046 2.05940 R8 2.71948 0.00406 0.00000 0.01441 0.01445 2.73393 R9 2.05842 -0.00007 0.00000 0.00044 0.00044 2.05886 R10 2.58076 -0.00975 0.00000 -0.01925 -0.01924 2.56152 R11 2.05862 -0.00008 0.00000 0.00034 0.00034 2.05897 R12 2.05893 0.00000 0.00000 0.00047 0.00047 2.05940 R13 2.05633 0.00005 0.00000 -0.00265 -0.00265 2.05368 R14 4.45011 0.00029 0.00000 0.01269 0.01283 4.46294 R15 2.04724 -0.00043 0.00000 0.00055 0.00055 2.04780 R16 2.05681 -0.00083 0.00000 -0.00269 -0.00269 2.05412 R17 4.49214 -0.00166 0.00000 -0.02073 -0.02063 4.47151 R18 2.04523 -0.00011 0.00000 0.00207 0.00207 2.04730 R19 2.69230 -0.00024 0.00000 0.00399 0.00399 2.69629 R20 2.69307 0.00007 0.00000 -0.00070 -0.00070 2.69237 A1 2.05817 -0.00032 0.00000 0.00084 0.00090 2.05907 A2 2.08122 -0.00064 0.00000 0.00849 0.00817 2.08939 A3 2.12784 0.00100 0.00000 -0.00910 -0.00883 2.11901 A4 2.06025 -0.00070 0.00000 -0.00066 -0.00066 2.05958 A5 2.06877 0.00157 0.00000 0.01930 0.01895 2.08772 A6 2.13335 -0.00072 0.00000 -0.01431 -0.01418 2.11917 A7 2.11869 0.00002 0.00000 0.00012 0.00006 2.11875 A8 2.04987 0.00025 0.00000 -0.00472 -0.00469 2.04519 A9 2.11446 -0.00026 0.00000 0.00459 0.00463 2.11909 A10 2.10449 0.00063 0.00000 0.00011 0.00010 2.10459 A11 2.11726 -0.00056 0.00000 0.00487 0.00487 2.12213 A12 2.06142 -0.00006 0.00000 -0.00497 -0.00497 2.05645 A13 2.10494 0.00054 0.00000 -0.00009 -0.00010 2.10484 A14 2.06107 -0.00004 0.00000 -0.00475 -0.00475 2.05632 A15 2.11715 -0.00050 0.00000 0.00485 0.00485 2.12201 A16 2.11906 -0.00015 0.00000 -0.00016 -0.00024 2.11881 A17 2.05031 0.00023 0.00000 -0.00507 -0.00503 2.04528 A18 2.11370 -0.00008 0.00000 0.00521 0.00525 2.11895 A19 2.14092 0.00047 0.00000 0.01760 0.01755 2.15847 A20 1.59859 -0.00112 0.00000 0.00080 0.00078 1.59937 A21 2.13494 0.00009 0.00000 -0.01385 -0.01389 2.12105 A22 1.43981 0.00131 0.00000 0.01220 0.01219 1.45200 A23 1.95224 -0.00051 0.00000 -0.00216 -0.00210 1.95014 A24 1.98524 -0.00006 0.00000 -0.01118 -0.01140 1.97384 A25 2.13968 0.00061 0.00000 0.01601 0.01591 2.15559 A26 1.59536 -0.00053 0.00000 0.00315 0.00325 1.59862 A27 2.13617 -0.00040 0.00000 -0.01535 -0.01535 2.12082 A28 1.47196 -0.00010 0.00000 -0.02284 -0.02268 1.44928 A29 1.94981 0.00005 0.00000 0.00393 0.00397 1.95378 A30 1.96449 0.00013 0.00000 0.01077 0.01073 1.97522 A31 1.26579 -0.00015 0.00000 0.01385 0.01328 1.27907 A32 1.91917 -0.00030 0.00000 -0.04103 -0.04123 1.87794 A33 1.93839 0.00063 0.00000 0.04497 0.04343 1.98182 A34 1.94015 -0.00031 0.00000 -0.05972 -0.05988 1.88028 A35 1.91660 0.00071 0.00000 0.06988 0.06889 1.98550 A36 2.24309 -0.00041 0.00000 -0.01406 -0.01301 2.23007 D1 -0.01941 0.00041 0.00000 0.01627 0.01627 -0.00314 D2 -2.94820 -0.00025 0.00000 -0.00368 -0.00397 -2.95217 D3 2.93494 0.00079 0.00000 0.01661 0.01671 2.95165 D4 0.00615 0.00013 0.00000 -0.00334 -0.00353 0.00262 D5 -0.01254 -0.00007 0.00000 -0.01361 -0.01367 -0.02621 D6 -3.13784 -0.00007 0.00000 -0.01186 -0.01189 3.13346 D7 -2.96159 -0.00027 0.00000 -0.01599 -0.01607 -2.97766 D8 0.19630 -0.00027 0.00000 -0.01424 -0.01429 0.18201 D9 0.61514 0.00048 0.00000 0.03839 0.03838 0.65352 D10 -0.81783 -0.00033 0.00000 0.02444 0.02429 -0.79354 D11 -2.90565 0.00054 0.00000 0.04321 0.04309 -2.86257 D12 -2.72146 0.00072 0.00000 0.03996 0.04000 -2.68146 D13 2.12875 -0.00009 0.00000 0.02601 0.02591 2.15466 D14 0.04093 0.00078 0.00000 0.04477 0.04471 0.08564 D15 0.04099 -0.00050 0.00000 -0.00972 -0.00972 0.03128 D16 -3.11961 -0.00038 0.00000 -0.01002 -0.00998 -3.12959 D17 2.96143 0.00048 0.00000 0.01542 0.01522 2.97665 D18 -0.19917 0.00060 0.00000 0.01512 0.01495 -0.18422 D19 -0.66899 0.00111 0.00000 0.01377 0.01386 -0.65513 D20 0.80019 0.00063 0.00000 -0.01199 -0.01188 0.78831 D21 2.86030 0.00026 0.00000 -0.00195 -0.00190 2.85839 D22 2.69479 0.00040 0.00000 -0.00905 -0.00901 2.68578 D23 -2.11922 -0.00008 0.00000 -0.03481 -0.03475 -2.15397 D24 -0.05911 -0.00045 0.00000 -0.02477 -0.02477 -0.08388 D25 -0.03037 0.00026 0.00000 -0.00018 -0.00023 -0.03060 D26 3.11860 0.00019 0.00000 -0.00087 -0.00089 3.11772 D27 3.13093 0.00013 0.00000 0.00024 0.00016 3.13109 D28 -0.00328 0.00006 0.00000 -0.00046 -0.00050 -0.00378 D29 -0.00308 0.00006 0.00000 0.00344 0.00345 0.00037 D30 -3.13768 -0.00005 0.00000 0.00278 0.00278 -3.13490 D31 3.13136 0.00013 0.00000 0.00416 0.00412 3.13549 D32 -0.00324 0.00002 0.00000 0.00349 0.00345 0.00021 D33 0.02452 -0.00014 0.00000 0.00385 0.00385 0.02837 D34 -3.13396 -0.00013 0.00000 0.00193 0.00189 -3.13207 D35 -3.12428 -0.00002 0.00000 0.00450 0.00450 -3.11978 D36 0.00042 -0.00002 0.00000 0.00258 0.00255 0.00297 D37 0.90359 0.00010 0.00000 -0.02453 -0.02436 0.87923 D38 2.76687 -0.00022 0.00000 -0.07646 -0.07616 2.69071 D39 -0.92977 -0.00049 0.00000 -0.09536 -0.09601 -1.02579 D40 -1.23877 -0.00046 0.00000 -0.04157 -0.04137 -1.28014 D41 0.62451 -0.00078 0.00000 -0.09350 -0.09317 0.53134 D42 -3.07213 -0.00105 0.00000 -0.11239 -0.11302 3.09803 D43 3.11364 -0.00045 0.00000 -0.04406 -0.04381 3.06983 D44 -1.30626 -0.00077 0.00000 -0.09599 -0.09562 -1.40188 D45 1.28028 -0.00104 0.00000 -0.11489 -0.11547 1.16481 D46 -0.90416 -0.00027 0.00000 0.02610 0.02576 -0.87840 D47 -2.73994 0.00004 0.00000 0.05344 0.05311 -2.68683 D48 0.95777 0.00021 0.00000 0.06340 0.06417 1.02194 D49 1.23597 0.00040 0.00000 0.04266 0.04233 1.27829 D50 -0.59981 0.00071 0.00000 0.07000 0.06968 -0.53013 D51 3.09789 0.00089 0.00000 0.07995 0.08074 -3.10455 D52 -3.10662 0.00042 0.00000 0.03821 0.03783 -3.06879 D53 1.34078 0.00073 0.00000 0.06555 0.06518 1.40597 D54 -1.24469 0.00090 0.00000 0.07551 0.07624 -1.16845 Item Value Threshold Converged? Maximum Force 0.010392 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.270323 0.001800 NO RMS Displacement 0.044416 0.001200 NO Predicted change in Energy=-1.060783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792108 -0.717613 -0.463955 2 6 0 0.810897 0.741355 -0.428189 3 6 0 1.995738 1.396959 0.107147 4 6 0 3.068676 0.682986 0.527741 5 6 0 3.050960 -0.763166 0.490675 6 6 0 1.961589 -1.428382 0.034454 7 6 0 -0.380914 -1.377597 -0.747569 8 6 0 -0.347483 1.443022 -0.675868 9 1 0 1.990745 2.486294 0.138173 10 1 0 3.965316 1.171015 0.908370 11 1 0 3.935174 -1.291762 0.845481 12 1 0 1.930650 -2.517433 0.008960 13 1 0 -1.110537 -1.025304 -1.471856 14 1 0 -1.084594 1.142269 -1.415987 15 16 0 -1.596272 0.006860 0.730179 16 8 0 -2.950955 0.030928 0.282903 17 8 0 -1.121112 -0.037840 2.072604 18 1 0 -0.443744 2.488966 -0.410427 19 1 0 -0.502075 -2.433676 -0.537077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459528 0.000000 3 C 2.499259 1.456107 0.000000 4 C 2.850947 2.452503 1.355674 0.000000 5 C 2.452714 2.850575 2.434487 1.446736 0.000000 6 C 1.456465 2.499178 2.826482 2.434512 1.355499 7 C 1.375499 2.452015 3.751956 4.215696 3.699802 8 C 2.451921 1.376781 2.471016 3.700874 4.216338 9 H 3.473371 2.181196 1.089788 2.136730 3.436175 10 H 3.939472 3.452731 2.138281 1.089501 2.179810 11 H 3.452989 3.939151 3.396435 2.179773 1.089558 12 H 2.181577 3.473420 3.916163 3.436120 2.136491 13 H 2.174993 2.811091 4.243766 4.937860 4.608503 14 H 2.808476 2.174710 3.445758 4.608543 4.936482 15 S 2.766799 2.770517 3.901676 4.718037 4.716680 16 O 3.889554 3.893827 5.134851 6.059792 6.057783 17 O 3.249097 3.254807 3.954291 4.523330 4.520484 18 H 3.436909 2.151414 2.722395 4.059410 4.858117 19 H 2.150611 3.437525 4.618209 4.857745 4.058440 6 7 8 9 10 6 C 0.000000 7 C 2.470114 0.000000 8 C 3.752510 2.821728 0.000000 9 H 3.916158 4.619411 2.686707 0.000000 10 H 3.396397 5.303515 4.602611 2.494411 0.000000 11 H 2.138099 4.601499 5.304215 4.307527 2.463764 12 H 1.089788 2.686055 4.619965 5.005755 4.307372 13 H 3.445200 1.086762 2.703420 4.953934 6.021094 14 H 4.241611 2.700310 1.086996 3.698584 5.559231 15 S 3.899017 2.361685 2.366222 4.400541 5.684916 16 O 5.130731 3.106594 3.113087 5.519979 7.037457 17 O 3.948507 3.208772 3.216450 4.449374 5.356166 18 H 4.618351 3.881742 1.083386 2.495537 4.787068 19 H 2.721563 1.083647 3.882261 5.556638 5.919518 11 12 13 14 15 11 H 0.000000 12 H 2.494024 0.000000 13 H 5.558799 3.697037 0.000000 14 H 6.019702 4.951322 2.168449 0.000000 15 S 5.683011 4.396748 2.479972 2.481330 0.000000 16 O 7.034542 5.513551 2.753533 2.757645 1.426814 17 O 5.352025 4.440749 3.679456 3.682968 1.424739 18 H 5.919978 5.556767 3.731131 1.798731 2.964820 19 H 4.785877 2.494659 1.796538 3.728163 2.959632 16 17 18 19 16 O 0.000000 17 O 2.560485 0.000000 18 H 3.578933 3.606802 0.000000 19 H 3.569826 3.596341 4.924617 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 0.658519 -0.726228 -0.652554 2 6 0 0.662158 0.733290 -0.648838 3 6 0 1.803716 1.412654 -0.052553 4 6 0 2.853102 0.719167 0.453132 5 6 0 2.850507 -0.727557 0.447899 6 6 0 1.799127 -1.413805 -0.063026 7 6 0 -0.487650 -1.404280 -0.996846 8 6 0 -0.483670 1.417429 -0.987303 9 1 0 1.787171 2.502301 -0.046706 10 1 0 3.718659 1.224637 0.880127 11 1 0 3.714252 -1.239108 0.871449 12 1 0 1.779455 -2.503412 -0.065700 13 1 0 -1.171464 -1.075576 -1.774923 14 1 0 -1.168204 1.092855 -1.766806 15 16 0 -1.809009 0.000044 0.366767 16 8 0 -3.131742 0.000363 -0.168186 17 8 0 -1.422171 -0.010081 1.737947 18 1 0 -0.606217 2.467952 -0.752553 19 1 0 -0.613050 -2.456626 -0.770720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065711 0.7006824 0.6545913 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6908799429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.003379 0.005344 -0.000910 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403343814816E-02 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073296 0.000282625 0.000665897 2 6 -0.001666879 0.000216055 0.001098465 3 6 0.000583198 -0.000026377 -0.000427174 4 6 -0.000273934 0.000583037 -0.000014825 5 6 -0.000091856 -0.000485732 -0.000038186 6 6 0.000270918 0.000040226 -0.000287822 7 6 -0.000996086 0.001004916 -0.000247344 8 6 0.000161324 -0.001949477 -0.000208425 9 1 -0.000004440 0.000051469 0.000005909 10 1 0.000005946 0.000019156 0.000046404 11 1 0.000017616 -0.000013344 0.000009035 12 1 -0.000037977 -0.000047879 0.000004195 13 1 -0.000038771 -0.000339761 0.000070181 14 1 -0.000004099 0.000578919 0.000248423 15 16 0.000288539 0.000016857 -0.000689581 16 8 0.000682267 0.000050311 -0.000437155 17 8 0.000459242 0.000055914 -0.000261755 18 1 0.000251329 -0.000132424 0.000186433 19 1 0.000320367 0.000095511 0.000277323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949477 RMS 0.000498576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267226 RMS 0.000263613 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06411 0.00308 0.00663 0.00811 0.01116 Eigenvalues --- 0.01162 0.01260 0.01662 0.01745 0.02241 Eigenvalues --- 0.02436 0.02653 0.02740 0.02898 0.02969 Eigenvalues --- 0.03471 0.03562 0.03664 0.04330 0.04650 Eigenvalues --- 0.04908 0.05078 0.05402 0.06393 0.10031 Eigenvalues --- 0.10352 0.10767 0.10906 0.11405 0.11526 Eigenvalues --- 0.14970 0.15359 0.16055 0.25700 0.25766 Eigenvalues --- 0.26159 0.26309 0.26981 0.27045 0.27683 Eigenvalues --- 0.28123 0.30937 0.37456 0.39558 0.47239 Eigenvalues --- 0.49979 0.51310 0.51948 0.53443 0.54275 Eigenvalues --- 0.70435 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 0.61823 0.56250 0.21388 0.21171 -0.17837 D12 D9 A28 A22 D13 1 -0.17361 -0.16920 -0.13417 -0.09611 -0.08368 RFO step: Lambda0=2.932280611D-05 Lambda=-7.35639474D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529438 RMS(Int)= 0.00004244 Iteration 2 RMS(Cart)= 0.00003749 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75811 -0.00036 0.00000 -0.00065 -0.00065 2.75745 R2 2.75232 0.00005 0.00000 0.00127 0.00127 2.75359 R3 2.59932 0.00002 0.00000 -0.00176 -0.00176 2.59756 R4 2.75164 0.00020 0.00000 0.00219 0.00219 2.75383 R5 2.60174 -0.00122 0.00000 -0.00646 -0.00647 2.59527 R6 2.56185 -0.00028 0.00000 -0.00107 -0.00107 2.56079 R7 2.05940 0.00005 0.00000 0.00026 0.00026 2.05966 R8 2.73393 0.00044 0.00000 0.00219 0.00219 2.73613 R9 2.05886 0.00003 0.00000 0.00004 0.00004 2.05890 R10 2.56152 -0.00011 0.00000 -0.00051 -0.00051 2.56102 R11 2.05897 0.00002 0.00000 -0.00005 -0.00005 2.05891 R12 2.05940 0.00005 0.00000 0.00026 0.00026 2.05966 R13 2.05368 -0.00013 0.00000 -0.00155 -0.00155 2.05213 R14 4.46294 -0.00112 0.00000 0.00114 0.00115 4.46408 R15 2.04780 -0.00008 0.00000 0.00088 0.00088 2.04867 R16 2.05412 -0.00033 0.00000 -0.00217 -0.00217 2.05195 R17 4.47151 -0.00127 0.00000 0.01515 0.01515 4.48666 R18 2.04730 -0.00010 0.00000 0.00121 0.00121 2.04852 R19 2.69629 -0.00051 0.00000 -0.00136 -0.00136 2.69493 R20 2.69237 -0.00010 0.00000 -0.00114 -0.00114 2.69123 A1 2.05907 0.00011 0.00000 0.00013 0.00013 2.05920 A2 2.08939 -0.00015 0.00000 -0.00002 -0.00002 2.08937 A3 2.11901 0.00006 0.00000 0.00001 0.00001 2.11902 A4 2.05958 0.00000 0.00000 -0.00030 -0.00031 2.05927 A5 2.08772 0.00019 0.00000 0.00134 0.00133 2.08904 A6 2.11917 -0.00015 0.00000 0.00054 0.00052 2.11970 A7 2.11875 0.00002 0.00000 0.00038 0.00038 2.11913 A8 2.04519 -0.00001 0.00000 -0.00072 -0.00072 2.04446 A9 2.11909 -0.00001 0.00000 0.00036 0.00036 2.11944 A10 2.10459 -0.00003 0.00000 -0.00011 -0.00011 2.10448 A11 2.12213 0.00001 0.00000 0.00055 0.00055 2.12268 A12 2.05645 0.00002 0.00000 -0.00043 -0.00043 2.05601 A13 2.10484 -0.00007 0.00000 -0.00028 -0.00028 2.10456 A14 2.05632 0.00004 0.00000 -0.00030 -0.00030 2.05602 A15 2.12201 0.00003 0.00000 0.00058 0.00059 2.12259 A16 2.11881 -0.00003 0.00000 0.00031 0.00031 2.11912 A17 2.04528 -0.00002 0.00000 -0.00070 -0.00070 2.04458 A18 2.11895 0.00005 0.00000 0.00039 0.00039 2.11934 A19 2.15847 0.00021 0.00000 0.00733 0.00733 2.16579 A20 1.59937 -0.00033 0.00000 0.00079 0.00081 1.60018 A21 2.12105 -0.00016 0.00000 -0.00680 -0.00681 2.11425 A22 1.45200 0.00019 0.00000 -0.00175 -0.00176 1.45025 A23 1.95014 -0.00001 0.00000 0.00129 0.00129 1.95143 A24 1.97384 0.00015 0.00000 -0.00199 -0.00201 1.97184 A25 2.15559 0.00040 0.00000 0.01210 0.01206 2.16764 A26 1.59862 -0.00015 0.00000 -0.00273 -0.00271 1.59591 A27 2.12082 -0.00027 0.00000 -0.00569 -0.00570 2.11512 A28 1.44928 0.00015 0.00000 -0.00795 -0.00788 1.44140 A29 1.95378 -0.00011 0.00000 -0.00265 -0.00267 1.95112 A30 1.97522 0.00009 0.00000 0.00324 0.00323 1.97844 A31 1.27907 0.00015 0.00000 -0.00320 -0.00321 1.27586 A32 1.87794 -0.00023 0.00000 -0.00964 -0.00968 1.86826 A33 1.98182 -0.00019 0.00000 0.00171 0.00171 1.98353 A34 1.88028 -0.00020 0.00000 -0.01164 -0.01167 1.86860 A35 1.98550 -0.00030 0.00000 0.00490 0.00489 1.99039 A36 2.23007 0.00055 0.00000 0.01046 0.01049 2.24056 D1 -0.00314 0.00006 0.00000 0.00391 0.00391 0.00077 D2 -2.95217 -0.00016 0.00000 -0.00513 -0.00513 -2.95730 D3 2.95165 0.00018 0.00000 0.00463 0.00463 2.95628 D4 0.00262 -0.00004 0.00000 -0.00442 -0.00441 -0.00179 D5 -0.02621 0.00005 0.00000 -0.00084 -0.00084 -0.02705 D6 3.13346 0.00001 0.00000 -0.00069 -0.00069 3.13277 D7 -2.97766 -0.00005 0.00000 -0.00156 -0.00156 -2.97923 D8 0.18201 -0.00009 0.00000 -0.00141 -0.00141 0.18059 D9 0.65352 -0.00005 0.00000 -0.00334 -0.00334 0.65017 D10 -0.79354 -0.00004 0.00000 -0.00136 -0.00136 -0.79491 D11 -2.86257 0.00006 0.00000 0.00300 0.00299 -2.85957 D12 -2.68146 0.00008 0.00000 -0.00259 -0.00259 -2.68405 D13 2.15466 0.00009 0.00000 -0.00061 -0.00061 2.15405 D14 0.08564 0.00019 0.00000 0.00375 0.00375 0.08939 D15 0.03128 -0.00015 0.00000 -0.00552 -0.00552 0.02576 D16 -3.12959 -0.00009 0.00000 -0.00448 -0.00448 -3.13408 D17 2.97665 0.00012 0.00000 0.00379 0.00378 2.98043 D18 -0.18422 0.00018 0.00000 0.00482 0.00481 -0.17940 D19 -0.65513 0.00007 0.00000 0.01565 0.01568 -0.63945 D20 0.78831 0.00013 0.00000 0.00361 0.00359 0.79190 D21 2.85839 0.00003 0.00000 0.00356 0.00356 2.86196 D22 2.68578 -0.00018 0.00000 0.00638 0.00641 2.69219 D23 -2.15397 -0.00012 0.00000 -0.00566 -0.00568 -2.15965 D24 -0.08388 -0.00022 0.00000 -0.00571 -0.00571 -0.08959 D25 -0.03060 0.00013 0.00000 0.00386 0.00386 -0.02674 D26 3.11772 0.00008 0.00000 0.00226 0.00226 3.11998 D27 3.13109 0.00006 0.00000 0.00280 0.00279 3.13388 D28 -0.00378 0.00002 0.00000 0.00119 0.00119 -0.00259 D29 0.00037 -0.00001 0.00000 -0.00056 -0.00056 -0.00019 D30 -3.13490 -0.00004 0.00000 -0.00185 -0.00185 -3.13675 D31 3.13549 0.00003 0.00000 0.00099 0.00099 3.13648 D32 0.00021 0.00000 0.00000 -0.00030 -0.00030 -0.00009 D33 0.02837 -0.00008 0.00000 -0.00094 -0.00094 0.02743 D34 -3.13207 -0.00004 0.00000 -0.00111 -0.00111 -3.13317 D35 -3.11978 -0.00004 0.00000 0.00039 0.00039 -3.11939 D36 0.00297 0.00000 0.00000 0.00023 0.00023 0.00320 D37 0.87923 0.00007 0.00000 0.00013 0.00012 0.87935 D38 2.69071 -0.00005 0.00000 -0.01095 -0.01093 2.67978 D39 -1.02579 0.00031 0.00000 -0.00384 -0.00385 -1.02964 D40 -1.28014 -0.00017 0.00000 -0.00724 -0.00725 -1.28739 D41 0.53134 -0.00029 0.00000 -0.01832 -0.01830 0.51304 D42 3.09803 0.00007 0.00000 -0.01121 -0.01122 3.08681 D43 3.06983 -0.00024 0.00000 -0.00785 -0.00786 3.06197 D44 -1.40188 -0.00036 0.00000 -0.01893 -0.01891 -1.42079 D45 1.16481 0.00000 0.00000 -0.01183 -0.01183 1.15298 D46 -0.87840 -0.00025 0.00000 -0.00203 -0.00202 -0.88042 D47 -2.68683 -0.00008 0.00000 0.00646 0.00643 -2.68040 D48 1.02194 -0.00036 0.00000 -0.00212 -0.00213 1.01982 D49 1.27829 0.00017 0.00000 0.01090 0.01093 1.28922 D50 -0.53013 0.00033 0.00000 0.01939 0.01938 -0.51076 D51 -3.10455 0.00006 0.00000 0.01081 0.01082 -3.09373 D52 -3.06879 0.00012 0.00000 0.00485 0.00487 -3.06392 D53 1.40597 0.00028 0.00000 0.01334 0.01332 1.41929 D54 -1.16845 0.00001 0.00000 0.00476 0.00476 -1.16369 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.029581 0.001800 NO RMS Displacement 0.005301 0.001200 NO Predicted change in Energy=-2.224668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790784 -0.716611 -0.462836 2 6 0 0.808994 0.741983 -0.425653 3 6 0 1.996884 1.397746 0.105864 4 6 0 3.069059 0.683979 0.526933 5 6 0 3.050824 -0.763341 0.490398 6 6 0 1.961155 -1.427894 0.034718 7 6 0 -0.381087 -1.376299 -0.747391 8 6 0 -0.344597 1.443383 -0.677409 9 1 0 1.992789 2.487302 0.133871 10 1 0 3.966539 1.171452 0.906360 11 1 0 3.935535 -1.291785 0.844101 12 1 0 1.929548 -2.517042 0.008416 13 1 0 -1.115953 -1.028603 -1.467351 14 1 0 -1.091686 1.147472 -1.407723 15 16 0 -1.598895 0.003617 0.733554 16 8 0 -2.946331 0.030457 0.267249 17 8 0 -1.129110 -0.045758 2.077068 18 1 0 -0.434199 2.490520 -0.411715 19 1 0 -0.496085 -2.432698 -0.532697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459182 0.000000 3 C 2.499721 1.457264 0.000000 4 C 2.851637 2.453300 1.355110 0.000000 5 C 2.453287 2.851482 2.434944 1.447896 0.000000 6 C 1.457138 2.499557 2.826762 2.435105 1.355232 7 C 1.374569 2.450903 3.752081 4.215703 3.699439 8 C 2.449633 1.373358 2.469440 3.698673 4.214532 9 H 3.473606 2.181875 1.089923 2.136546 3.437038 10 H 3.940165 3.453809 2.138117 1.089525 2.180592 11 H 3.453747 3.940019 3.396607 2.180601 1.089529 12 H 2.181837 3.473514 3.916580 3.437133 2.136593 13 H 2.177622 2.815232 4.248757 4.942109 4.611418 14 H 2.812706 2.177491 3.448601 4.611889 4.941099 15 S 2.767786 2.772521 3.907328 4.721798 4.718817 16 O 3.880356 3.884436 5.131364 6.056355 6.053575 17 O 3.253790 3.261961 3.967516 4.534320 4.528166 18 H 3.433495 2.145484 2.715181 4.051848 4.852505 19 H 2.146128 3.434136 4.614646 4.852499 4.051424 6 7 8 9 10 6 C 0.000000 7 C 2.469909 0.000000 8 C 3.750713 2.820786 0.000000 9 H 3.916579 4.619450 2.685390 0.000000 10 H 3.396752 5.303562 4.600887 2.494773 0.000000 11 H 2.138178 4.601436 5.302420 4.308153 2.464218 12 H 1.089924 2.685437 4.618122 5.006316 4.308204 13 H 3.447353 1.085939 2.707344 4.958809 6.025486 14 H 4.246527 2.703777 1.085848 3.699412 5.562482 15 S 3.900199 2.362292 2.374237 4.407778 5.689266 16 O 5.124868 3.096601 3.107693 5.518041 7.035489 17 O 3.953635 3.210521 3.228024 4.465273 5.368220 18 H 4.614216 3.881724 1.084029 2.487559 4.779515 19 H 2.714704 1.084111 3.881738 5.553846 5.914034 11 12 13 14 15 11 H 0.000000 12 H 2.494716 0.000000 13 H 5.561440 3.697082 0.000000 14 H 6.024420 4.956004 2.177027 0.000000 15 S 5.685085 4.396528 2.478446 2.480067 0.000000 16 O 7.031441 5.507354 2.735092 2.737327 1.426094 17 O 5.359423 4.443192 3.678188 3.683608 1.424137 18 H 5.914176 5.553331 3.736761 1.796691 2.975373 19 H 4.778756 2.486687 1.797025 3.733367 2.958921 16 17 18 19 16 O 0.000000 17 O 2.565842 0.000000 18 H 3.581020 3.620725 0.000000 19 H 3.565214 3.592921 4.925093 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 0.656747 -0.721620 -0.655207 2 6 0 0.661486 0.737497 -0.642372 3 6 0 1.807297 1.412430 -0.046383 4 6 0 2.855166 0.715209 0.455787 5 6 0 2.850273 -0.732626 0.443400 6 6 0 1.797606 -1.414213 -0.070394 7 6 0 -0.489115 -1.396160 -1.003684 8 6 0 -0.478545 1.424512 -0.980681 9 1 0 1.793163 2.502228 -0.037714 10 1 0 3.722355 1.216792 0.884113 11 1 0 3.714064 -1.247322 0.862954 12 1 0 1.776001 -2.503883 -0.079687 13 1 0 -1.178192 -1.067077 -1.775786 14 1 0 -1.174285 1.109824 -1.752680 15 16 0 -1.811071 -0.001994 0.370782 16 8 0 -3.125481 0.005273 -0.182407 17 8 0 -1.429326 -0.024559 1.742616 18 1 0 -0.593145 2.475179 -0.739674 19 1 0 -0.609859 -2.449733 -0.778511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039240 0.7002685 0.6544727 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6687170043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003018 0.000298 0.000401 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401332545044E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153169 -0.000445857 0.000569231 2 6 0.000188413 -0.000101628 0.000434884 3 6 0.000363068 0.000039128 -0.000130442 4 6 -0.000211899 0.000144232 -0.000098218 5 6 -0.000273848 -0.000183988 -0.000103099 6 6 0.000377061 0.000031955 -0.000140640 7 6 0.000136891 -0.000468892 -0.000118034 8 6 -0.000573394 0.000836601 -0.000091108 9 1 -0.000004476 -0.000021544 0.000025243 10 1 -0.000013743 -0.000013239 0.000017329 11 1 -0.000018045 0.000012891 0.000022418 12 1 0.000002681 0.000019853 0.000018893 13 1 -0.000041019 -0.000015198 -0.000040685 14 1 0.000026468 0.000056645 -0.000035739 15 16 -0.000113687 0.000023234 0.000028877 16 8 0.000215342 0.000026319 -0.000063467 17 8 0.000187617 0.000066811 -0.000224614 18 1 -0.000064009 0.000006099 -0.000006766 19 1 -0.000030253 -0.000013423 -0.000064063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836601 RMS 0.000219892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704050 RMS 0.000156127 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05848 0.00313 0.00411 0.00844 0.01119 Eigenvalues --- 0.01161 0.01261 0.01701 0.01762 0.02240 Eigenvalues --- 0.02474 0.02653 0.02740 0.02897 0.02969 Eigenvalues --- 0.03502 0.03546 0.03784 0.04324 0.04652 Eigenvalues --- 0.04716 0.05072 0.05377 0.06139 0.10046 Eigenvalues --- 0.10373 0.10906 0.10911 0.11408 0.11526 Eigenvalues --- 0.14975 0.15362 0.16078 0.25700 0.25765 Eigenvalues --- 0.26161 0.26317 0.26984 0.27049 0.27686 Eigenvalues --- 0.28124 0.31137 0.37517 0.39544 0.47493 Eigenvalues --- 0.49978 0.51316 0.51963 0.53460 0.54277 Eigenvalues --- 0.70496 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D22 D9 1 -0.59200 -0.59043 -0.21558 -0.20774 0.18715 D12 A31 A28 A22 D54 1 0.18263 0.16835 0.12144 0.10215 0.07828 RFO step: Lambda0=6.962961384D-07 Lambda=-2.73058062D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00703741 RMS(Int)= 0.00002773 Iteration 2 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75745 0.00069 0.00000 0.00080 0.00080 2.75826 R2 2.75359 0.00002 0.00000 0.00091 0.00091 2.75450 R3 2.59756 0.00010 0.00000 -0.00045 -0.00044 2.59711 R4 2.75383 0.00007 0.00000 0.00136 0.00136 2.75519 R5 2.59527 0.00070 0.00000 0.00243 0.00244 2.59771 R6 2.56079 -0.00023 0.00000 -0.00127 -0.00127 2.55952 R7 2.05966 -0.00002 0.00000 0.00004 0.00004 2.05970 R8 2.73613 0.00008 0.00000 0.00064 0.00064 2.73677 R9 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05893 R10 2.56102 -0.00031 0.00000 -0.00150 -0.00150 2.55952 R11 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05892 R12 2.05966 -0.00002 0.00000 0.00009 0.00009 2.05974 R13 2.05213 0.00005 0.00000 -0.00006 -0.00006 2.05207 R14 4.46408 0.00009 0.00000 0.00393 0.00392 4.46800 R15 2.04867 0.00000 0.00000 -0.00015 -0.00015 2.04852 R16 2.05195 -0.00001 0.00000 -0.00066 -0.00066 2.05129 R17 4.48666 -0.00012 0.00000 0.00430 0.00430 4.49096 R18 2.04852 0.00001 0.00000 -0.00008 -0.00008 2.04844 R19 2.69493 -0.00018 0.00000 -0.00068 -0.00068 2.69425 R20 2.69123 -0.00015 0.00000 -0.00107 -0.00107 2.69016 A1 2.05920 -0.00007 0.00000 -0.00011 -0.00012 2.05908 A2 2.08937 0.00016 0.00000 0.00401 0.00399 2.09337 A3 2.11902 -0.00008 0.00000 -0.00254 -0.00255 2.11647 A4 2.05927 -0.00011 0.00000 -0.00099 -0.00099 2.05829 A5 2.08904 0.00022 0.00000 0.00665 0.00664 2.09569 A6 2.11970 -0.00009 0.00000 -0.00467 -0.00468 2.11501 A7 2.11913 -0.00003 0.00000 0.00071 0.00071 2.11983 A8 2.04446 0.00002 0.00000 -0.00053 -0.00053 2.04394 A9 2.11944 0.00001 0.00000 -0.00015 -0.00015 2.11930 A10 2.10448 0.00011 0.00000 0.00008 0.00008 2.10456 A11 2.12268 -0.00005 0.00000 0.00046 0.00046 2.12314 A12 2.05601 -0.00007 0.00000 -0.00054 -0.00054 2.05548 A13 2.10456 0.00011 0.00000 -0.00010 -0.00010 2.10446 A14 2.05602 -0.00006 0.00000 -0.00047 -0.00047 2.05556 A15 2.12259 -0.00005 0.00000 0.00057 0.00057 2.12316 A16 2.11912 -0.00001 0.00000 0.00055 0.00055 2.11967 A17 2.04458 0.00002 0.00000 -0.00052 -0.00052 2.04406 A18 2.11934 0.00000 0.00000 -0.00002 -0.00002 2.11932 A19 2.16579 0.00002 0.00000 -0.00019 -0.00021 2.16558 A20 1.60018 -0.00039 0.00000 -0.00412 -0.00412 1.59606 A21 2.11425 0.00006 0.00000 0.00052 0.00053 2.11477 A22 1.45025 0.00008 0.00000 -0.00380 -0.00381 1.44644 A23 1.95143 -0.00005 0.00000 0.00116 0.00117 1.95260 A24 1.97184 0.00026 0.00000 0.00385 0.00385 1.97569 A25 2.16764 -0.00008 0.00000 0.00099 0.00097 2.16861 A26 1.59591 -0.00050 0.00000 -0.00404 -0.00405 1.59186 A27 2.11512 0.00019 0.00000 0.00010 0.00011 2.11522 A28 1.44140 0.00017 0.00000 -0.00497 -0.00495 1.43645 A29 1.95112 -0.00007 0.00000 0.00071 0.00071 1.95183 A30 1.97844 0.00023 0.00000 0.00423 0.00423 1.98267 A31 1.27586 0.00054 0.00000 0.00581 0.00580 1.28167 A32 1.86826 -0.00007 0.00000 -0.00668 -0.00666 1.86159 A33 1.98353 -0.00026 0.00000 -0.00026 -0.00027 1.98326 A34 1.86860 -0.00016 0.00000 -0.00789 -0.00788 1.86073 A35 1.99039 -0.00022 0.00000 0.00046 0.00046 1.99085 A36 2.24056 0.00026 0.00000 0.00709 0.00708 2.24764 D1 0.00077 0.00000 0.00000 0.00325 0.00325 0.00403 D2 -2.95730 -0.00005 0.00000 -0.00216 -0.00218 -2.95947 D3 2.95628 0.00007 0.00000 0.01093 0.01096 2.96723 D4 -0.00179 0.00002 0.00000 0.00552 0.00553 0.00373 D5 -0.02705 0.00005 0.00000 0.00072 0.00071 -0.02634 D6 3.13277 0.00002 0.00000 -0.00013 -0.00013 3.13264 D7 -2.97923 -0.00004 0.00000 -0.00784 -0.00784 -2.98707 D8 0.18059 -0.00007 0.00000 -0.00869 -0.00868 0.17191 D9 0.65017 -0.00006 0.00000 -0.00726 -0.00726 0.64292 D10 -0.79491 0.00011 0.00000 0.00013 0.00013 -0.79477 D11 -2.85957 0.00004 0.00000 -0.00187 -0.00187 -2.86144 D12 -2.68405 0.00001 0.00000 0.00099 0.00100 -2.68305 D13 2.15405 0.00018 0.00000 0.00838 0.00839 2.16245 D14 0.08939 0.00011 0.00000 0.00638 0.00639 0.09578 D15 0.02576 -0.00005 0.00000 -0.00520 -0.00520 0.02056 D16 -3.13408 -0.00001 0.00000 -0.00336 -0.00336 -3.13743 D17 2.98043 0.00004 0.00000 0.00157 0.00155 2.98198 D18 -0.17940 0.00007 0.00000 0.00341 0.00339 -0.17601 D19 -0.63945 0.00004 0.00000 0.00180 0.00181 -0.63764 D20 0.79190 -0.00009 0.00000 -0.00705 -0.00703 0.78487 D21 2.86196 -0.00009 0.00000 -0.00468 -0.00468 2.85728 D22 2.69219 0.00000 0.00000 -0.00426 -0.00425 2.68793 D23 -2.15965 -0.00013 0.00000 -0.01311 -0.01309 -2.17274 D24 -0.08959 -0.00013 0.00000 -0.01074 -0.01074 -0.10033 D25 -0.02674 0.00004 0.00000 0.00309 0.00308 -0.02366 D26 3.11998 0.00004 0.00000 0.00265 0.00265 3.12262 D27 3.13388 0.00001 0.00000 0.00117 0.00116 3.13505 D28 -0.00259 0.00000 0.00000 0.00073 0.00073 -0.00186 D29 -0.00019 0.00001 0.00000 0.00108 0.00109 0.00090 D30 -3.13675 0.00000 0.00000 0.00001 0.00001 -3.13674 D31 3.13648 0.00001 0.00000 0.00151 0.00151 3.13798 D32 -0.00009 0.00000 0.00000 0.00043 0.00043 0.00034 D33 0.02743 -0.00005 0.00000 -0.00297 -0.00296 0.02446 D34 -3.13317 -0.00002 0.00000 -0.00209 -0.00209 -3.13527 D35 -3.11939 -0.00004 0.00000 -0.00185 -0.00185 -3.12124 D36 0.00320 -0.00001 0.00000 -0.00098 -0.00098 0.00222 D37 0.87935 0.00008 0.00000 -0.00366 -0.00366 0.87569 D38 2.67978 0.00006 0.00000 -0.00911 -0.00911 2.67067 D39 -1.02964 0.00009 0.00000 -0.00628 -0.00628 -1.03592 D40 -1.28739 0.00001 0.00000 -0.00417 -0.00418 -1.29157 D41 0.51304 -0.00001 0.00000 -0.00962 -0.00963 0.50341 D42 3.08681 0.00002 0.00000 -0.00679 -0.00680 3.08001 D43 3.06197 0.00003 0.00000 -0.00400 -0.00400 3.05796 D44 -1.42079 0.00001 0.00000 -0.00945 -0.00946 -1.43024 D45 1.15298 0.00004 0.00000 -0.00663 -0.00663 1.14635 D46 -0.88042 0.00008 0.00000 0.00703 0.00701 -0.87341 D47 -2.68040 -0.00001 0.00000 0.01088 0.01088 -2.66952 D48 1.01982 0.00004 0.00000 0.00880 0.00879 1.02860 D49 1.28922 0.00006 0.00000 0.00889 0.00889 1.29811 D50 -0.51076 -0.00003 0.00000 0.01274 0.01275 -0.49801 D51 -3.09373 0.00002 0.00000 0.01065 0.01066 -3.08307 D52 -3.06392 0.00007 0.00000 0.00771 0.00770 -3.05622 D53 1.41929 -0.00003 0.00000 0.01156 0.01156 1.43085 D54 -1.16369 0.00002 0.00000 0.00947 0.00947 -1.15421 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.036479 0.001800 NO RMS Displacement 0.007041 0.001200 NO Predicted change in Energy=-1.334480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788169 -0.717500 -0.456884 2 6 0 0.805949 0.741563 -0.421191 3 6 0 1.998226 1.397416 0.102300 4 6 0 3.070480 0.684342 0.522180 5 6 0 3.051216 -0.763398 0.489542 6 6 0 1.960958 -1.427925 0.037605 7 6 0 -0.379540 -1.382414 -0.745222 8 6 0 -0.344731 1.450822 -0.671282 9 1 0 1.995540 2.487089 0.126506 10 1 0 3.969689 1.171730 0.897633 11 1 0 3.936755 -1.291029 0.842404 12 1 0 1.929233 -2.517142 0.012434 13 1 0 -1.115549 -1.035642 -1.464415 14 1 0 -1.095713 1.159946 -1.399102 15 16 0 -1.602469 0.001721 0.730867 16 8 0 -2.943625 0.030043 0.247945 17 8 0 -1.140147 -0.049803 2.076290 18 1 0 -0.429182 2.497202 -0.401120 19 1 0 -0.491090 -2.439140 -0.530733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459608 0.000000 3 C 2.499959 1.457982 0.000000 4 C 2.851784 2.453838 1.354438 0.000000 5 C 2.453408 2.852291 2.434720 1.448236 0.000000 6 C 1.457621 2.500244 2.826328 2.434651 1.354439 7 C 1.374334 2.453906 3.754932 4.216684 3.698366 8 C 2.455819 1.374649 2.467941 3.698041 4.216958 9 H 3.473828 2.182192 1.089946 2.135873 3.436846 10 H 3.940302 3.454503 2.137792 1.089536 2.180562 11 H 3.454081 3.940818 3.396084 2.180612 1.089535 12 H 2.181971 3.474040 3.916197 3.436828 2.135907 13 H 2.177263 2.817610 4.250878 4.942443 4.610206 14 H 2.821629 2.178916 3.447182 4.612449 4.946034 15 S 2.764630 2.770393 3.912552 4.727152 4.722333 16 O 3.870645 3.874701 5.129602 6.055805 6.051945 17 O 3.252874 3.263580 3.980007 4.547923 4.538117 18 H 3.437930 2.146676 2.712060 4.048034 4.851593 19 H 2.146160 3.436740 4.616989 4.852787 4.049322 6 7 8 9 10 6 C 0.000000 7 C 2.468364 0.000000 8 C 3.755783 2.834414 0.000000 9 H 3.916177 4.623199 2.680893 0.000000 10 H 3.396006 5.304566 4.599305 2.494407 0.000000 11 H 2.137806 4.599925 5.304726 4.307552 2.463599 12 H 1.089969 2.681806 4.624188 5.005971 4.307531 13 H 3.445990 1.085909 2.721345 4.961809 6.025895 14 H 4.254932 2.721040 1.085498 3.693865 5.561783 15 S 3.901604 2.364365 2.376514 4.414519 5.696110 16 O 5.121021 3.091270 3.101265 5.517896 7.037006 17 O 3.958827 3.211745 3.230126 4.479957 5.384403 18 H 4.616478 3.895162 1.083988 2.481486 4.774275 19 H 2.712583 1.084029 3.895251 5.557250 5.914149 11 12 13 14 15 11 H 0.000000 12 H 2.494463 0.000000 13 H 5.559893 3.694134 0.000000 14 H 6.029707 4.966257 2.196649 0.000000 15 S 5.689169 4.397014 2.476383 2.476904 0.000000 16 O 7.031234 5.503487 2.722081 2.721070 1.425734 17 O 5.370107 4.446162 3.675469 3.680192 1.423573 18 H 5.912567 5.556689 3.752689 1.796798 2.980842 19 H 4.775927 2.481749 1.797642 3.751407 2.963882 16 17 18 19 16 O 0.000000 17 O 2.569388 0.000000 18 H 3.581980 3.623570 0.000000 19 H 3.566249 3.595382 4.938431 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 0.653984 -0.719627 -0.651349 2 6 0 0.659140 0.739875 -0.634604 3 6 0 1.810787 1.412025 -0.044998 4 6 0 2.858959 0.713088 0.452317 5 6 0 2.852047 -0.735064 0.438372 6 6 0 1.797686 -1.414132 -0.073192 7 6 0 -0.488141 -1.397529 -1.004610 8 6 0 -0.478142 1.436623 -0.967457 9 1 0 1.798863 2.501868 -0.035959 10 1 0 3.728816 1.212512 0.877775 11 1 0 3.716875 -1.250947 0.854331 12 1 0 1.775329 -2.503803 -0.085401 13 1 0 -1.179015 -1.066148 -1.774076 14 1 0 -1.178903 1.130200 -1.737745 15 16 0 -1.812826 -0.003715 0.371149 16 8 0 -3.120471 0.007587 -0.196876 17 8 0 -1.437257 -0.033764 1.743958 18 1 0 -0.587106 2.485785 -0.717622 19 1 0 -0.605734 -2.452175 -0.783220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032314 0.7001700 0.6534878 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6145321361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001948 0.000242 0.000136 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401412438760E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256845 -0.000408762 -0.000150539 2 6 -0.000638904 0.001109765 -0.000089807 3 6 -0.000306375 0.000150293 0.000062607 4 6 0.000239228 -0.000171514 0.000083404 5 6 0.000289580 0.000197878 0.000089500 6 6 -0.000234888 -0.000206198 -0.000066355 7 6 0.000457572 0.000343611 -0.000188235 8 6 0.000965996 -0.001016181 0.000129629 9 1 -0.000010279 0.000000131 0.000006043 10 1 0.000013107 0.000007024 -0.000027897 11 1 0.000002533 -0.000005023 0.000002666 12 1 -0.000017338 -0.000000317 0.000018374 13 1 -0.000084268 -0.000054918 -0.000048562 14 1 0.000002811 -0.000021142 -0.000100254 15 16 -0.000384752 0.000056383 0.000225186 16 8 -0.000055569 0.000009990 0.000204902 17 8 0.000037964 0.000060941 0.000030763 18 1 0.000039909 -0.000050519 -0.000103557 19 1 -0.000059483 -0.000001442 -0.000077870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109765 RMS 0.000296132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129441 RMS 0.000151411 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05835 0.00296 0.00345 0.00950 0.01148 Eigenvalues --- 0.01171 0.01265 0.01582 0.01761 0.02243 Eigenvalues --- 0.02496 0.02659 0.02740 0.02907 0.02967 Eigenvalues --- 0.03493 0.03661 0.03862 0.04306 0.04534 Eigenvalues --- 0.04660 0.05069 0.05345 0.06083 0.10132 Eigenvalues --- 0.10321 0.10906 0.10969 0.11413 0.11536 Eigenvalues --- 0.14983 0.15367 0.16112 0.25700 0.25772 Eigenvalues --- 0.26164 0.26326 0.26986 0.27074 0.27692 Eigenvalues --- 0.28124 0.31401 0.37623 0.39638 0.47591 Eigenvalues --- 0.49977 0.51306 0.52002 0.53487 0.54279 Eigenvalues --- 0.70555 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.59528 -0.58723 -0.21657 0.19773 -0.18982 D12 A31 A28 A22 D50 1 0.17538 0.15939 0.12377 0.10674 -0.09452 RFO step: Lambda0=2.784705818D-06 Lambda=-2.38125773D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00768783 RMS(Int)= 0.00003799 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75826 0.00012 0.00000 0.00031 0.00030 2.75856 R2 2.75450 0.00005 0.00000 -0.00051 -0.00051 2.75399 R3 2.59711 -0.00030 0.00000 0.00028 0.00028 2.59740 R4 2.75519 -0.00002 0.00000 -0.00082 -0.00082 2.75437 R5 2.59771 -0.00113 0.00000 -0.00062 -0.00062 2.59709 R6 2.55952 0.00030 0.00000 0.00062 0.00062 2.56013 R7 2.05970 0.00000 0.00000 -0.00003 -0.00003 2.05966 R8 2.73677 0.00001 0.00000 -0.00027 -0.00027 2.73650 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.55952 0.00037 0.00000 0.00068 0.00068 2.56020 R11 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05974 0.00000 0.00000 -0.00007 -0.00007 2.05967 R13 2.05207 0.00007 0.00000 0.00011 0.00011 2.05219 R14 4.46800 0.00029 0.00000 -0.00043 -0.00043 4.46757 R15 2.04852 -0.00001 0.00000 -0.00007 -0.00007 2.04845 R16 2.05129 0.00007 0.00000 0.00046 0.00046 2.05175 R17 4.49096 0.00014 0.00000 -0.00415 -0.00415 4.48681 R18 2.04844 -0.00008 0.00000 -0.00023 -0.00023 2.04821 R19 2.69425 -0.00002 0.00000 -0.00012 -0.00012 2.69413 R20 2.69016 0.00004 0.00000 0.00056 0.00056 2.69072 A1 2.05908 0.00000 0.00000 0.00003 0.00003 2.05910 A2 2.09337 -0.00008 0.00000 -0.00229 -0.00230 2.09106 A3 2.11647 0.00008 0.00000 0.00160 0.00160 2.11808 A4 2.05829 0.00007 0.00000 0.00048 0.00049 2.05877 A5 2.09569 -0.00015 0.00000 -0.00342 -0.00343 2.09225 A6 2.11501 0.00008 0.00000 0.00252 0.00253 2.11755 A7 2.11983 -0.00002 0.00000 -0.00042 -0.00043 2.11941 A8 2.04394 0.00000 0.00000 0.00022 0.00022 2.04415 A9 2.11930 0.00002 0.00000 0.00020 0.00020 2.11950 A10 2.10456 -0.00001 0.00000 0.00008 0.00007 2.10463 A11 2.12314 0.00000 0.00000 -0.00015 -0.00015 2.12299 A12 2.05548 0.00001 0.00000 0.00008 0.00008 2.05556 A13 2.10446 -0.00001 0.00000 0.00016 0.00016 2.10462 A14 2.05556 0.00001 0.00000 0.00003 0.00003 2.05559 A15 2.12316 0.00000 0.00000 -0.00019 -0.00019 2.12297 A16 2.11967 -0.00004 0.00000 -0.00033 -0.00033 2.11934 A17 2.04406 0.00001 0.00000 0.00016 0.00016 2.04422 A18 2.11932 0.00003 0.00000 0.00017 0.00017 2.11949 A19 2.16558 0.00008 0.00000 -0.00044 -0.00044 2.16514 A20 1.59606 0.00009 0.00000 0.00027 0.00027 1.59633 A21 2.11477 -0.00003 0.00000 0.00082 0.00082 2.11559 A22 1.44644 0.00003 0.00000 0.00256 0.00256 1.44900 A23 1.95260 -0.00006 0.00000 -0.00097 -0.00097 1.95162 A24 1.97569 -0.00008 0.00000 -0.00126 -0.00126 1.97443 A25 2.16861 0.00014 0.00000 -0.00278 -0.00279 2.16583 A26 1.59186 0.00032 0.00000 0.00007 0.00006 1.59192 A27 2.11522 -0.00020 0.00000 0.00196 0.00196 2.11718 A28 1.43645 0.00000 0.00000 0.00413 0.00415 1.44059 A29 1.95183 0.00002 0.00000 -0.00020 -0.00020 1.95163 A30 1.98267 -0.00016 0.00000 -0.00191 -0.00191 1.98076 A31 1.28167 -0.00038 0.00000 -0.00278 -0.00280 1.27887 A32 1.86159 0.00008 0.00000 0.00810 0.00810 1.86970 A33 1.98326 0.00018 0.00000 -0.00508 -0.00511 1.97815 A34 1.86073 0.00018 0.00000 0.00917 0.00917 1.86989 A35 1.99085 0.00001 0.00000 -0.00699 -0.00701 1.98384 A36 2.24764 -0.00015 0.00000 -0.00207 -0.00205 2.24559 D1 0.00403 -0.00002 0.00000 -0.00325 -0.00325 0.00077 D2 -2.95947 -0.00005 0.00000 -0.00095 -0.00095 -2.96042 D3 2.96723 0.00000 0.00000 -0.00720 -0.00719 2.96005 D4 0.00373 -0.00003 0.00000 -0.00489 -0.00488 -0.00115 D5 -0.02634 -0.00001 0.00000 0.00183 0.00182 -0.02452 D6 3.13264 -0.00001 0.00000 0.00181 0.00180 3.13444 D7 -2.98707 -0.00001 0.00000 0.00625 0.00625 -2.98082 D8 0.17191 -0.00001 0.00000 0.00622 0.00623 0.17814 D9 0.64292 -0.00001 0.00000 0.00333 0.00333 0.64625 D10 -0.79477 -0.00011 0.00000 0.00002 0.00003 -0.79475 D11 -2.86144 -0.00006 0.00000 0.00108 0.00108 -2.86037 D12 -2.68305 0.00000 0.00000 -0.00092 -0.00092 -2.68397 D13 2.16245 -0.00010 0.00000 -0.00423 -0.00423 2.15822 D14 0.09578 -0.00005 0.00000 -0.00318 -0.00318 0.09260 D15 0.02056 0.00004 0.00000 0.00257 0.00257 0.02313 D16 -3.13743 0.00001 0.00000 0.00199 0.00199 -3.13544 D17 2.98198 0.00005 0.00000 -0.00040 -0.00041 2.98158 D18 -0.17601 0.00001 0.00000 -0.00098 -0.00099 -0.17700 D19 -0.63764 -0.00003 0.00000 0.00156 0.00156 -0.63608 D20 0.78487 0.00018 0.00000 0.00684 0.00684 0.79171 D21 2.85728 0.00014 0.00000 0.00524 0.00524 2.86252 D22 2.68793 -0.00006 0.00000 0.00418 0.00418 2.69211 D23 -2.17274 0.00015 0.00000 0.00946 0.00946 -2.16328 D24 -0.10033 0.00011 0.00000 0.00787 0.00787 -0.09246 D25 -0.02366 -0.00003 0.00000 -0.00032 -0.00032 -0.02397 D26 3.12262 -0.00003 0.00000 -0.00024 -0.00024 3.12239 D27 3.13505 0.00001 0.00000 0.00029 0.00029 3.13534 D28 -0.00186 0.00000 0.00000 0.00037 0.00037 -0.00149 D29 0.00090 0.00000 0.00000 -0.00125 -0.00125 -0.00035 D30 -3.13674 0.00001 0.00000 -0.00084 -0.00084 -3.13758 D31 3.13798 0.00000 0.00000 -0.00133 -0.00133 3.13665 D32 0.00034 0.00001 0.00000 -0.00092 -0.00092 -0.00057 D33 0.02446 0.00002 0.00000 0.00045 0.00045 0.02491 D34 -3.13527 0.00002 0.00000 0.00047 0.00047 -3.13480 D35 -3.12124 0.00001 0.00000 0.00002 0.00002 -3.12122 D36 0.00222 0.00001 0.00000 0.00004 0.00004 0.00226 D37 0.87569 -0.00003 0.00000 0.00369 0.00370 0.87938 D38 2.67067 0.00006 0.00000 0.01092 0.01092 2.68159 D39 -1.03592 0.00012 0.00000 0.01159 0.01158 -1.02435 D40 -1.29157 -0.00009 0.00000 0.00431 0.00431 -1.28725 D41 0.50341 -0.00001 0.00000 0.01154 0.01154 0.51496 D42 3.08001 0.00006 0.00000 0.01221 0.01219 3.09220 D43 3.05796 -0.00004 0.00000 0.00436 0.00436 3.06232 D44 -1.43024 0.00005 0.00000 0.01158 0.01159 -1.41866 D45 1.14635 0.00011 0.00000 0.01225 0.01224 1.15859 D46 -0.87341 -0.00019 0.00000 -0.00586 -0.00587 -0.87927 D47 -2.66952 -0.00014 0.00000 -0.01170 -0.01171 -2.68123 D48 1.02860 -0.00014 0.00000 -0.01139 -0.01138 1.01722 D49 1.29811 -0.00010 0.00000 -0.00896 -0.00896 1.28914 D50 -0.49801 -0.00005 0.00000 -0.01480 -0.01480 -0.51281 D51 -3.08307 -0.00005 0.00000 -0.01449 -0.01448 -3.09755 D52 -3.05622 -0.00009 0.00000 -0.00749 -0.00750 -3.06372 D53 1.43085 -0.00004 0.00000 -0.01333 -0.01334 1.41751 D54 -1.15421 -0.00003 0.00000 -0.01303 -0.01301 -1.16723 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.040831 0.001800 NO RMS Displacement 0.007691 0.001200 NO Predicted change in Energy=-1.054949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789167 -0.717611 -0.461126 2 6 0 0.806815 0.741578 -0.423992 3 6 0 1.995759 1.397338 0.105949 4 6 0 3.067275 0.683846 0.528050 5 6 0 3.049473 -0.763676 0.491412 6 6 0 1.960818 -1.428362 0.034795 7 6 0 -0.380664 -1.379704 -0.748063 8 6 0 -0.345238 1.446837 -0.677251 9 1 0 1.991952 2.486928 0.132801 10 1 0 3.964530 1.171105 0.908303 11 1 0 3.934443 -1.291468 0.845456 12 1 0 1.930017 -2.517504 0.006966 13 1 0 -1.115818 -1.031409 -1.467485 14 1 0 -1.092303 1.150326 -1.407189 15 16 0 -1.598024 0.004310 0.732372 16 8 0 -2.946109 0.031073 0.269238 17 8 0 -1.118540 -0.043537 2.072224 18 1 0 -0.434231 2.494052 -0.412327 19 1 0 -0.495156 -2.436243 -0.534377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459768 0.000000 3 C 2.500090 1.457548 0.000000 4 C 2.851724 2.453445 1.354764 0.000000 5 C 2.453250 2.851888 2.434929 1.448095 0.000000 6 C 1.457351 2.500169 2.826812 2.434948 1.354797 7 C 1.374483 2.452542 3.753490 4.216039 3.698868 8 C 2.453247 1.374321 2.469032 3.698669 4.216184 9 H 3.473977 2.181929 1.089927 2.136269 3.437060 10 H 3.940243 3.454080 2.137993 1.089532 2.180483 11 H 3.453872 3.940410 3.396329 2.180503 1.089534 12 H 2.181803 3.474035 3.916645 3.437081 2.136301 13 H 2.177200 2.815827 4.249285 4.941916 4.610706 14 H 2.814988 2.177247 3.447714 4.611382 4.941903 15 S 2.764831 2.768392 3.904896 4.718954 4.716682 16 O 3.878949 3.881987 5.129854 6.054245 6.052106 17 O 3.242157 3.248768 3.954898 4.520465 4.515517 18 H 3.437131 2.147440 2.715924 4.052369 4.854455 19 H 2.146752 3.435965 4.616386 4.853310 4.051434 6 7 8 9 10 6 C 0.000000 7 C 2.469367 0.000000 8 C 3.753888 2.827650 0.000000 9 H 3.916640 4.621263 2.683362 0.000000 10 H 3.396337 5.303855 4.600447 2.494766 0.000000 11 H 2.138015 4.600786 5.304020 4.307834 2.463559 12 H 1.089933 2.684009 4.621790 5.006397 4.307840 13 H 3.446754 1.085970 2.712927 4.959622 6.025395 14 H 4.248588 2.709599 1.085742 3.697392 5.561789 15 S 3.899298 2.364138 2.374320 4.405770 5.686332 16 O 5.124730 3.099468 3.108819 5.516728 7.033137 17 O 3.943514 3.206840 3.221618 4.454186 5.354220 18 H 4.617522 3.888647 1.083865 2.486680 4.779472 19 H 2.715068 1.083995 3.888599 5.555938 5.914650 11 12 13 14 15 11 H 0.000000 12 H 2.494785 0.000000 13 H 5.560798 3.695890 0.000000 14 H 6.025359 4.958552 2.182695 0.000000 15 S 5.683311 4.396912 2.478832 2.479280 0.000000 16 O 7.030160 5.508234 2.737707 2.738564 1.425673 17 O 5.347423 4.436158 3.674975 3.678629 1.423867 18 H 5.915868 5.557083 3.742566 1.796778 2.977174 19 H 4.778682 2.486186 1.797072 3.739233 2.962646 16 17 18 19 16 O 0.000000 17 O 2.568333 0.000000 18 H 3.583341 3.616716 0.000000 19 H 3.569400 3.592773 4.932182 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 0.654267 -0.723370 -0.653088 2 6 0 0.657741 0.736354 -0.642348 3 6 0 1.804913 1.412641 -0.049829 4 6 0 2.852852 0.716907 0.453326 5 6 0 2.849100 -0.731145 0.442851 6 6 0 1.797374 -1.414090 -0.069922 7 6 0 -0.489372 -1.401375 -1.001803 8 6 0 -0.481335 1.426194 -0.982035 9 1 0 1.790613 2.502457 -0.043770 10 1 0 3.719908 1.219298 0.880991 11 1 0 3.713754 -1.244185 0.862669 12 1 0 1.777197 -2.503796 -0.079178 13 1 0 -1.179637 -1.073080 -1.773222 14 1 0 -1.177615 1.109517 -1.752583 15 16 0 -1.810318 -0.001887 0.371398 16 8 0 -3.126083 0.003956 -0.177483 17 8 0 -1.417415 -0.020839 1.739852 18 1 0 -0.595575 2.477202 -0.743090 19 1 0 -0.608823 -2.454852 -0.776052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036484 0.7014881 0.6550702 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7221099722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002731 -0.000794 -0.000317 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400455299496E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244025 -0.000251525 0.000209751 2 6 -0.000359205 0.000577027 0.000045185 3 6 -0.000003526 0.000087583 -0.000054771 4 6 0.000037231 -0.000036290 -0.000005929 5 6 0.000047961 0.000042257 0.000005493 6 6 -0.000000519 -0.000087630 -0.000090490 7 6 0.000274823 0.000072027 -0.000247114 8 6 0.000384304 -0.000490928 -0.000074313 9 1 -0.000005661 -0.000009063 0.000030944 10 1 -0.000000880 0.000009545 -0.000017116 11 1 -0.000009496 -0.000008548 0.000003860 12 1 -0.000003923 0.000005841 0.000031720 13 1 -0.000075627 -0.000046609 0.000007509 14 1 -0.000046545 0.000115210 -0.000070969 15 16 -0.000082417 0.000018105 0.000161633 16 8 0.000044512 0.000019569 0.000036339 17 8 -0.000065295 0.000051424 0.000029897 18 1 0.000080526 -0.000065845 0.000034408 19 1 0.000027764 -0.000002152 -0.000036036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577027 RMS 0.000150448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519599 RMS 0.000069174 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06067 0.00200 0.00673 0.00827 0.01084 Eigenvalues --- 0.01155 0.01252 0.01287 0.01778 0.02245 Eigenvalues --- 0.02469 0.02642 0.02744 0.02952 0.02964 Eigenvalues --- 0.03478 0.03635 0.03945 0.04340 0.04471 Eigenvalues --- 0.04681 0.05074 0.05329 0.06419 0.10133 Eigenvalues --- 0.10415 0.10906 0.11247 0.11420 0.11549 Eigenvalues --- 0.14980 0.15375 0.16103 0.25701 0.25790 Eigenvalues --- 0.26169 0.26334 0.26983 0.27112 0.27695 Eigenvalues --- 0.28124 0.31783 0.37684 0.39875 0.47886 Eigenvalues --- 0.49979 0.51305 0.52024 0.53554 0.54279 Eigenvalues --- 0.70719 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.60939 -0.57328 0.22233 -0.21161 0.17573 D22 A31 A28 A22 D10 1 -0.17284 0.15623 0.11320 0.11158 0.08404 RFO step: Lambda0=7.618824350D-07 Lambda=-6.84936393D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330160 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75856 0.00018 0.00000 -0.00058 -0.00058 2.75798 R2 2.75399 0.00002 0.00000 -0.00034 -0.00034 2.75366 R3 2.59740 -0.00017 0.00000 0.00001 0.00001 2.59741 R4 2.75437 0.00001 0.00000 -0.00033 -0.00033 2.75404 R5 2.59709 -0.00052 0.00000 -0.00105 -0.00105 2.59604 R6 2.56013 0.00005 0.00000 0.00025 0.00025 2.56038 R7 2.05966 -0.00001 0.00000 -0.00008 -0.00008 2.05959 R8 2.73650 0.00003 0.00000 -0.00010 -0.00010 2.73640 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56020 0.00007 0.00000 0.00025 0.00025 2.56045 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05967 -0.00001 0.00000 -0.00007 -0.00007 2.05960 R13 2.05219 0.00003 0.00000 0.00012 0.00012 2.05230 R14 4.46757 0.00018 0.00000 0.00208 0.00208 4.46965 R15 2.04845 -0.00001 0.00000 -0.00014 -0.00014 2.04831 R16 2.05175 0.00005 0.00000 0.00003 0.00003 2.05179 R17 4.48681 0.00005 0.00000 -0.00531 -0.00531 4.48151 R18 2.04821 -0.00006 0.00000 0.00038 0.00038 2.04859 R19 2.69413 -0.00005 0.00000 -0.00021 -0.00021 2.69393 R20 2.69072 0.00000 0.00000 0.00003 0.00003 2.69075 A1 2.05910 -0.00001 0.00000 0.00048 0.00047 2.05958 A2 2.09106 -0.00001 0.00000 -0.00058 -0.00059 2.09048 A3 2.11808 0.00003 0.00000 0.00128 0.00127 2.11935 A4 2.05877 0.00001 0.00000 0.00020 0.00020 2.05897 A5 2.09225 -0.00004 0.00000 -0.00138 -0.00138 2.09087 A6 2.11755 0.00003 0.00000 0.00151 0.00151 2.11906 A7 2.11941 -0.00003 0.00000 -0.00039 -0.00039 2.11901 A8 2.04415 0.00002 0.00000 0.00027 0.00027 2.04442 A9 2.11950 0.00001 0.00000 0.00014 0.00014 2.11963 A10 2.10463 0.00003 0.00000 0.00017 0.00017 2.10480 A11 2.12299 -0.00003 0.00000 -0.00027 -0.00027 2.12271 A12 2.05556 0.00000 0.00000 0.00011 0.00011 2.05566 A13 2.10462 0.00003 0.00000 0.00010 0.00010 2.10472 A14 2.05559 0.00000 0.00000 0.00014 0.00014 2.05573 A15 2.12297 -0.00003 0.00000 -0.00024 -0.00024 2.12273 A16 2.11934 -0.00003 0.00000 -0.00051 -0.00051 2.11883 A17 2.04422 0.00002 0.00000 0.00038 0.00038 2.04461 A18 2.11949 0.00001 0.00000 0.00013 0.00013 2.11962 A19 2.16514 0.00004 0.00000 0.00004 0.00004 2.16519 A20 1.59633 -0.00003 0.00000 -0.00179 -0.00179 1.59454 A21 2.11559 -0.00001 0.00000 0.00064 0.00064 2.11624 A22 1.44900 0.00002 0.00000 -0.00036 -0.00036 1.44864 A23 1.95162 -0.00003 0.00000 -0.00064 -0.00064 1.95099 A24 1.97443 0.00002 0.00000 0.00215 0.00215 1.97658 A25 2.16583 0.00011 0.00000 0.00400 0.00399 2.16981 A26 1.59192 0.00008 0.00000 0.00233 0.00233 1.59425 A27 2.11718 -0.00011 0.00000 -0.00334 -0.00334 2.11384 A28 1.44059 0.00005 0.00000 0.00431 0.00430 1.44490 A29 1.95163 -0.00001 0.00000 -0.00140 -0.00139 1.95023 A30 1.98076 -0.00005 0.00000 -0.00327 -0.00327 1.97749 A31 1.27887 -0.00011 0.00000 -0.00100 -0.00100 1.27787 A32 1.86970 0.00001 0.00000 0.00000 0.00001 1.86970 A33 1.97815 0.00009 0.00000 0.00170 0.00169 1.97984 A34 1.86989 0.00003 0.00000 0.00298 0.00298 1.87287 A35 1.98384 0.00002 0.00000 -0.00367 -0.00367 1.98017 A36 2.24559 -0.00006 0.00000 -0.00024 -0.00024 2.24535 D1 0.00077 -0.00001 0.00000 0.00170 0.00170 0.00248 D2 -2.96042 -0.00005 0.00000 -0.00047 -0.00047 -2.96089 D3 2.96005 0.00005 0.00000 0.00898 0.00898 2.96902 D4 -0.00115 0.00001 0.00000 0.00681 0.00681 0.00566 D5 -0.02452 0.00001 0.00000 0.00003 0.00003 -0.02449 D6 3.13444 0.00000 0.00000 -0.00023 -0.00023 3.13421 D7 -2.98082 -0.00005 0.00000 -0.00716 -0.00716 -2.98798 D8 0.17814 -0.00006 0.00000 -0.00742 -0.00743 0.17071 D9 0.64625 -0.00006 0.00000 -0.00601 -0.00601 0.64024 D10 -0.79475 -0.00006 0.00000 -0.00436 -0.00436 -0.79911 D11 -2.86037 -0.00006 0.00000 -0.00596 -0.00596 -2.86633 D12 -2.68397 0.00001 0.00000 0.00143 0.00143 -2.68254 D13 2.15822 0.00000 0.00000 0.00308 0.00308 2.16129 D14 0.09260 0.00000 0.00000 0.00147 0.00148 0.09407 D15 0.02313 0.00001 0.00000 -0.00212 -0.00212 0.02101 D16 -3.13544 0.00001 0.00000 -0.00122 -0.00122 -3.13666 D17 2.98158 0.00005 0.00000 -0.00023 -0.00023 2.98135 D18 -0.17700 0.00004 0.00000 0.00067 0.00067 -0.17633 D19 -0.63608 -0.00003 0.00000 -0.00885 -0.00886 -0.64494 D20 0.79171 0.00008 0.00000 -0.00235 -0.00234 0.78936 D21 2.86252 0.00004 0.00000 -0.00589 -0.00589 2.85663 D22 2.69211 -0.00008 0.00000 -0.01095 -0.01095 2.68116 D23 -2.16328 0.00003 0.00000 -0.00444 -0.00444 -2.16772 D24 -0.09246 -0.00001 0.00000 -0.00799 -0.00798 -0.10045 D25 -0.02397 -0.00001 0.00000 0.00076 0.00076 -0.02321 D26 3.12239 -0.00001 0.00000 0.00062 0.00062 3.12300 D27 3.13534 0.00000 0.00000 -0.00018 -0.00018 3.13516 D28 -0.00149 -0.00001 0.00000 -0.00032 -0.00032 -0.00181 D29 -0.00035 0.00000 0.00000 0.00107 0.00107 0.00072 D30 -3.13758 0.00000 0.00000 0.00051 0.00051 -3.13707 D31 3.13665 0.00001 0.00000 0.00121 0.00121 3.13786 D32 -0.00057 0.00001 0.00000 0.00064 0.00064 0.00007 D33 0.02491 -0.00001 0.00000 -0.00145 -0.00145 0.02346 D34 -3.13480 0.00000 0.00000 -0.00117 -0.00117 -3.13597 D35 -3.12122 0.00000 0.00000 -0.00086 -0.00086 -3.12208 D36 0.00226 0.00000 0.00000 -0.00059 -0.00059 0.00167 D37 0.87938 0.00000 0.00000 0.00220 0.00221 0.88159 D38 2.68159 0.00000 0.00000 0.00515 0.00515 2.68674 D39 -1.02435 0.00003 0.00000 0.00689 0.00689 -1.01745 D40 -1.28725 -0.00004 0.00000 0.00191 0.00191 -1.28534 D41 0.51496 -0.00004 0.00000 0.00486 0.00485 0.51981 D42 3.09220 -0.00001 0.00000 0.00659 0.00659 3.09880 D43 3.06232 -0.00002 0.00000 0.00268 0.00268 3.06500 D44 -1.41866 -0.00002 0.00000 0.00563 0.00563 -1.41303 D45 1.15859 0.00001 0.00000 0.00737 0.00737 1.16596 D46 -0.87927 -0.00009 0.00000 -0.00065 -0.00065 -0.87992 D47 -2.68123 -0.00007 0.00000 0.00030 0.00030 -2.68093 D48 1.01722 -0.00003 0.00000 0.00149 0.00149 1.01871 D49 1.28914 0.00000 0.00000 0.00278 0.00279 1.29194 D50 -0.51281 0.00002 0.00000 0.00373 0.00373 -0.50907 D51 -3.09755 0.00006 0.00000 0.00492 0.00493 -3.09262 D52 -3.06372 0.00001 0.00000 0.00297 0.00297 -3.06075 D53 1.41751 0.00003 0.00000 0.00392 0.00391 1.42143 D54 -1.16723 0.00006 0.00000 0.00511 0.00511 -1.16212 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.014349 0.001800 NO RMS Displacement 0.003302 0.001200 NO Predicted change in Energy=-3.039257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788558 -0.717859 -0.456779 2 6 0 0.806424 0.741063 -0.421360 3 6 0 1.996809 1.397514 0.103993 4 6 0 3.068628 0.684034 0.525770 5 6 0 3.049852 -0.763502 0.492420 6 6 0 1.960390 -1.428691 0.038073 7 6 0 -0.380164 -1.379263 -0.749792 8 6 0 -0.346258 1.444258 -0.674472 9 1 0 1.993703 2.487119 0.128563 10 1 0 3.966869 1.171685 0.903176 11 1 0 3.934865 -1.291194 0.846484 12 1 0 1.929245 -2.517821 0.011713 13 1 0 -1.113418 -1.028400 -1.469997 14 1 0 -1.092231 1.153450 -1.407840 15 16 0 -1.600124 0.003582 0.731353 16 8 0 -2.948363 0.027557 0.268849 17 8 0 -1.120245 -0.039541 2.071241 18 1 0 -0.434864 2.490483 -0.404734 19 1 0 -0.495509 -2.436593 -0.540902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459461 0.000000 3 C 2.499828 1.457374 0.000000 4 C 2.851214 2.453135 1.354897 0.000000 5 C 2.452858 2.851610 2.435111 1.448042 0.000000 6 C 1.457172 2.500109 2.827208 2.435086 1.354930 7 C 1.374490 2.451865 3.753590 4.216445 3.699630 8 C 2.451520 1.373764 2.469445 3.698644 4.215378 9 H 3.473742 2.181916 1.089886 2.136434 3.437205 10 H 3.939735 3.453729 2.137950 1.089531 2.180502 11 H 3.453470 3.940132 3.396543 2.180539 1.089526 12 H 2.181860 3.473989 3.917005 3.437196 2.136463 13 H 2.177283 2.813616 4.246883 4.940144 4.610214 14 H 2.818454 2.179013 3.447807 4.612152 4.943940 15 S 2.763682 2.768411 3.908268 4.722555 4.718876 16 O 3.879015 3.883800 5.134071 6.058147 6.054283 17 O 3.239526 3.245683 3.956162 4.523129 4.517356 18 H 3.434084 2.145121 2.714114 4.050129 4.851448 19 H 2.147079 3.436104 4.618215 4.855838 4.054204 6 7 8 9 10 6 C 0.000000 7 C 2.470094 0.000000 8 C 3.752623 2.824729 0.000000 9 H 3.916997 4.621219 2.684743 0.000000 10 H 3.396515 5.304369 4.600689 2.494750 0.000000 11 H 2.137987 4.601666 5.303209 4.308035 2.463739 12 H 1.089894 2.685064 4.620263 5.006718 4.308024 13 H 3.447145 1.086031 2.708400 4.956659 6.023425 14 H 4.251660 2.711955 1.085760 3.696241 5.561980 15 S 3.899910 2.365239 2.371512 4.409865 5.690818 16 O 5.125404 3.100390 3.109315 5.522059 7.037886 17 O 3.943833 3.209486 3.215533 4.455859 5.358188 18 H 4.614460 3.885485 1.084065 2.486434 4.777563 19 H 2.717079 1.083921 3.886016 5.557634 5.917588 11 12 13 14 15 11 H 0.000000 12 H 2.494789 0.000000 13 H 5.560604 3.697518 0.000000 14 H 6.027434 4.962123 2.182837 0.000000 15 S 5.685579 4.396794 2.479478 2.481189 0.000000 16 O 7.032183 5.507824 2.739644 2.743017 1.425564 17 O 5.349842 4.436543 3.676718 3.678045 1.423883 18 H 5.912796 5.553876 3.738684 1.796111 2.972070 19 H 4.781735 2.488255 1.796674 3.741131 2.965343 16 17 18 19 16 O 0.000000 17 O 2.568099 0.000000 18 H 3.582931 3.605720 0.000000 19 H 3.569905 3.599923 4.929330 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 0.653651 -0.724346 -0.648129 2 6 0 0.657971 0.735090 -0.640911 3 6 0 1.807208 1.412327 -0.053932 4 6 0 2.855310 0.716863 0.449612 5 6 0 2.849862 -0.731158 0.444172 6 6 0 1.796862 -1.414839 -0.065343 7 6 0 -0.488796 -1.401805 -1.001806 8 6 0 -0.481540 1.422840 -0.981122 9 1 0 1.794140 2.502133 -0.051469 10 1 0 3.723778 1.219829 0.873717 11 1 0 3.714448 -1.243875 0.864507 12 1 0 1.775861 -2.504511 -0.071788 13 1 0 -1.177149 -1.071662 -1.774231 14 1 0 -1.176796 1.111087 -1.754622 15 16 0 -1.811647 -0.001308 0.370429 16 8 0 -3.127674 0.001536 -0.177563 17 8 0 -1.418164 -0.013955 1.738806 18 1 0 -0.595282 2.473294 -0.738627 19 1 0 -0.609119 -2.455847 -0.779539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063274 0.7010627 0.6545954 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7237052078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000915 0.000027 0.000105 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400653973753E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001761 -0.000426201 -0.000503864 2 6 0.000290429 -0.000085156 0.000052344 3 6 -0.000077582 0.000025785 0.000215639 4 6 -0.000002084 -0.000015458 -0.000005355 5 6 0.000007681 0.000017384 -0.000038894 6 6 -0.000027460 -0.000023156 0.000108785 7 6 0.000122091 0.000003195 0.000010246 8 6 -0.000430802 0.000531199 0.000094189 9 1 0.000006016 -0.000004085 0.000012364 10 1 0.000014876 -0.000002515 -0.000034093 11 1 0.000003492 0.000004633 -0.000006325 12 1 -0.000012554 0.000005091 0.000036558 13 1 -0.000040167 -0.000057702 0.000023403 14 1 0.000063535 -0.000155609 0.000076233 15 16 0.000185266 0.000036264 -0.000064343 16 8 -0.000033253 0.000039885 0.000004089 17 8 -0.000092433 0.000005903 0.000061575 18 1 -0.000006808 0.000088320 -0.000118117 19 1 0.000027997 0.000012222 0.000075565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531199 RMS 0.000146061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444034 RMS 0.000073847 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05855 0.00439 0.00600 0.00688 0.01096 Eigenvalues --- 0.01147 0.01260 0.01574 0.01853 0.02286 Eigenvalues --- 0.02436 0.02663 0.02745 0.02959 0.03033 Eigenvalues --- 0.03578 0.03618 0.03848 0.04311 0.04485 Eigenvalues --- 0.04703 0.05081 0.05352 0.06380 0.10159 Eigenvalues --- 0.10421 0.10906 0.11292 0.11425 0.11564 Eigenvalues --- 0.14988 0.15382 0.16135 0.25703 0.25803 Eigenvalues --- 0.26175 0.26340 0.26985 0.27138 0.27699 Eigenvalues --- 0.28124 0.32010 0.37864 0.40076 0.48175 Eigenvalues --- 0.49982 0.51307 0.52085 0.53618 0.54283 Eigenvalues --- 0.70829 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.61382 -0.56493 0.22842 -0.21302 0.18118 D22 A31 A22 A28 D10 1 -0.17250 0.15153 0.11521 0.11228 0.08322 RFO step: Lambda0=7.082237439D-09 Lambda=-8.77220886D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355021 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75798 0.00033 0.00000 0.00061 0.00062 2.75860 R2 2.75366 0.00001 0.00000 -0.00013 -0.00013 2.75352 R3 2.59741 -0.00014 0.00000 -0.00022 -0.00022 2.59719 R4 2.75404 0.00002 0.00000 -0.00037 -0.00037 2.75367 R5 2.59604 0.00044 0.00000 0.00064 0.00064 2.59668 R6 2.56038 0.00001 0.00000 0.00032 0.00032 2.56070 R7 2.05959 0.00000 0.00000 -0.00001 -0.00001 2.05958 R8 2.73640 0.00001 0.00000 -0.00045 -0.00045 2.73595 R9 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R10 2.56045 0.00001 0.00000 0.00032 0.00032 2.56077 R11 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R12 2.05960 -0.00001 0.00000 0.00000 0.00000 2.05960 R13 2.05230 -0.00001 0.00000 -0.00028 -0.00028 2.05202 R14 4.46965 0.00012 0.00000 0.00524 0.00525 4.47490 R15 2.04831 0.00000 0.00000 -0.00002 -0.00002 2.04830 R16 2.05179 -0.00005 0.00000 0.00028 0.00028 2.05206 R17 4.48151 -0.00004 0.00000 -0.00506 -0.00507 4.47644 R18 2.04859 0.00006 0.00000 -0.00013 -0.00013 2.04846 R19 2.69393 0.00003 0.00000 0.00019 0.00019 2.69411 R20 2.69075 0.00003 0.00000 0.00001 0.00001 2.69076 A1 2.05958 -0.00004 0.00000 -0.00045 -0.00046 2.05912 A2 2.09048 0.00003 0.00000 0.00088 0.00087 2.09135 A3 2.11935 0.00000 0.00000 -0.00108 -0.00108 2.11827 A4 2.05897 -0.00002 0.00000 0.00014 0.00014 2.05911 A5 2.09087 0.00003 0.00000 0.00042 0.00041 2.09128 A6 2.11906 -0.00001 0.00000 -0.00048 -0.00047 2.11858 A7 2.11901 -0.00002 0.00000 0.00009 0.00009 2.11910 A8 2.04442 0.00002 0.00000 0.00001 0.00001 2.04443 A9 2.11963 0.00000 0.00000 -0.00011 -0.00011 2.11952 A10 2.10480 0.00004 0.00000 -0.00010 -0.00010 2.10470 A11 2.12271 -0.00002 0.00000 0.00009 0.00009 2.12280 A12 2.05566 -0.00002 0.00000 0.00001 0.00001 2.05568 A13 2.10472 0.00004 0.00000 -0.00002 -0.00002 2.10471 A14 2.05573 -0.00003 0.00000 -0.00004 -0.00004 2.05568 A15 2.12273 -0.00002 0.00000 0.00006 0.00006 2.12279 A16 2.11883 -0.00001 0.00000 0.00028 0.00028 2.11911 A17 2.04461 0.00000 0.00000 -0.00015 -0.00015 2.04446 A18 2.11962 0.00000 0.00000 -0.00013 -0.00013 2.11949 A19 2.16519 0.00005 0.00000 0.00050 0.00050 2.16568 A20 1.59454 -0.00001 0.00000 0.00024 0.00023 1.59477 A21 2.11624 -0.00003 0.00000 -0.00057 -0.00057 2.11567 A22 1.44864 -0.00003 0.00000 -0.00180 -0.00180 1.44684 A23 1.95099 0.00000 0.00000 0.00111 0.00111 1.95210 A24 1.97658 0.00002 0.00000 -0.00145 -0.00145 1.97514 A25 2.16981 -0.00014 0.00000 -0.00238 -0.00238 2.16744 A26 1.59425 -0.00014 0.00000 0.00019 0.00019 1.59444 A27 2.11384 0.00012 0.00000 0.00149 0.00149 2.11533 A28 1.44490 0.00000 0.00000 -0.00018 -0.00018 1.44472 A29 1.95023 0.00002 0.00000 0.00039 0.00039 1.95062 A30 1.97749 0.00009 0.00000 0.00076 0.00076 1.97825 A31 1.27787 0.00015 0.00000 0.00101 0.00100 1.27888 A32 1.86970 -0.00002 0.00000 -0.00073 -0.00073 1.86897 A33 1.97984 0.00001 0.00000 0.00087 0.00087 1.98071 A34 1.87287 -0.00005 0.00000 -0.00248 -0.00248 1.87039 A35 1.98017 0.00001 0.00000 0.00245 0.00245 1.98262 A36 2.24535 -0.00003 0.00000 -0.00049 -0.00049 2.24486 D1 0.00248 0.00002 0.00000 -0.00150 -0.00150 0.00097 D2 -2.96089 0.00004 0.00000 -0.00196 -0.00197 -2.96285 D3 2.96902 -0.00008 0.00000 -0.00574 -0.00574 2.96328 D4 0.00566 -0.00006 0.00000 -0.00620 -0.00621 -0.00055 D5 -0.02449 -0.00006 0.00000 -0.00069 -0.00069 -0.02518 D6 3.13421 -0.00005 0.00000 -0.00071 -0.00071 3.13350 D7 -2.98798 0.00004 0.00000 0.00341 0.00341 -2.98458 D8 0.17071 0.00005 0.00000 0.00339 0.00339 0.17411 D9 0.64024 0.00006 0.00000 0.00419 0.00419 0.64443 D10 -0.79911 0.00011 0.00000 0.00624 0.00624 -0.79287 D11 -2.86633 0.00011 0.00000 0.00805 0.00805 -2.85828 D12 -2.68254 -0.00004 0.00000 -0.00012 -0.00012 -2.68267 D13 2.16129 0.00000 0.00000 0.00193 0.00193 2.16322 D14 0.09407 0.00000 0.00000 0.00373 0.00373 0.09781 D15 0.02101 0.00004 0.00000 0.00264 0.00264 0.02366 D16 -3.13666 0.00000 0.00000 0.00180 0.00180 -3.13486 D17 2.98135 0.00002 0.00000 0.00321 0.00321 2.98456 D18 -0.17633 -0.00001 0.00000 0.00237 0.00237 -0.17396 D19 -0.64494 0.00008 0.00000 0.00375 0.00375 -0.64119 D20 0.78936 0.00000 0.00000 0.00383 0.00383 0.79319 D21 2.85663 0.00006 0.00000 0.00541 0.00542 2.86205 D22 2.68116 0.00010 0.00000 0.00320 0.00320 2.68436 D23 -2.16772 0.00002 0.00000 0.00328 0.00328 -2.16444 D24 -0.10045 0.00008 0.00000 0.00487 0.00487 -0.09558 D25 -0.02321 -0.00005 0.00000 -0.00156 -0.00156 -0.02477 D26 3.12300 -0.00004 0.00000 -0.00165 -0.00165 3.12136 D27 3.13516 -0.00002 0.00000 -0.00069 -0.00069 3.13447 D28 -0.00181 -0.00001 0.00000 -0.00077 -0.00077 -0.00258 D29 0.00072 0.00000 0.00000 -0.00074 -0.00074 -0.00003 D30 -3.13707 0.00002 0.00000 -0.00019 -0.00019 -3.13726 D31 3.13786 0.00000 0.00000 -0.00066 -0.00066 3.13720 D32 0.00007 0.00002 0.00000 -0.00011 -0.00011 -0.00003 D33 0.02346 0.00005 0.00000 0.00187 0.00187 0.02533 D34 -3.13597 0.00004 0.00000 0.00188 0.00188 -3.13409 D35 -3.12208 0.00003 0.00000 0.00129 0.00129 -3.12079 D36 0.00167 0.00002 0.00000 0.00131 0.00131 0.00298 D37 0.88159 0.00004 0.00000 -0.00241 -0.00241 0.87918 D38 2.68674 0.00003 0.00000 -0.00465 -0.00465 2.68209 D39 -1.01745 -0.00002 0.00000 -0.00533 -0.00533 -1.02278 D40 -1.28534 -0.00001 0.00000 -0.00299 -0.00299 -1.28833 D41 0.51981 -0.00002 0.00000 -0.00523 -0.00522 0.51458 D42 3.09880 -0.00008 0.00000 -0.00590 -0.00590 3.09289 D43 3.06500 0.00000 0.00000 -0.00341 -0.00341 3.06159 D44 -1.41303 -0.00001 0.00000 -0.00565 -0.00565 -1.41868 D45 1.16596 -0.00006 0.00000 -0.00632 -0.00632 1.15963 D46 -0.87992 0.00007 0.00000 0.00044 0.00044 -0.87948 D47 -2.68093 0.00004 0.00000 0.00038 0.00039 -2.68054 D48 1.01871 0.00013 0.00000 0.00133 0.00134 1.02004 D49 1.29194 -0.00005 0.00000 -0.00198 -0.00198 1.28996 D50 -0.50907 -0.00009 0.00000 -0.00203 -0.00203 -0.51110 D51 -3.09262 0.00001 0.00000 -0.00108 -0.00108 -3.09370 D52 -3.06075 -0.00002 0.00000 -0.00161 -0.00161 -3.06236 D53 1.42143 -0.00005 0.00000 -0.00166 -0.00166 1.41977 D54 -1.16212 0.00004 0.00000 -0.00071 -0.00071 -1.16283 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.014062 0.001800 NO RMS Displacement 0.003550 0.001200 NO Predicted change in Energy=-4.382410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789337 -0.718623 -0.459091 2 6 0 0.806165 0.740562 -0.420704 3 6 0 1.995046 1.396854 0.107699 4 6 0 3.068160 0.683546 0.527006 5 6 0 3.051197 -0.763674 0.489499 6 6 0 1.961892 -1.429007 0.034481 7 6 0 -0.379396 -1.381373 -0.748438 8 6 0 -0.346480 1.444164 -0.674703 9 1 0 1.990341 2.486359 0.136004 10 1 0 3.965985 1.171254 0.905323 11 1 0 3.937131 -1.291223 0.841472 12 1 0 1.931558 -2.518124 0.006675 13 1 0 -1.114688 -1.032777 -1.467442 14 1 0 -1.091209 1.150800 -1.408532 15 16 0 -1.599994 0.007476 0.730997 16 8 0 -2.947219 0.033584 0.265359 17 8 0 -1.123919 -0.035330 2.072256 18 1 0 -0.435597 2.491069 -0.408058 19 1 0 -0.494143 -2.437657 -0.534045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459787 0.000000 3 C 2.500045 1.457177 0.000000 4 C 2.851578 2.453167 1.355065 0.000000 5 C 2.453133 2.851555 2.434976 1.447805 0.000000 6 C 1.457101 2.499986 2.827004 2.435013 1.355100 7 C 1.374372 2.452667 3.753597 4.216194 3.699055 8 C 2.452390 1.374104 2.469237 3.698974 4.215937 9 H 3.473968 2.181743 1.089883 2.136519 3.437017 10 H 3.940095 3.453738 2.138153 1.089529 2.180297 11 H 3.453685 3.940075 3.396451 2.180301 1.089528 12 H 2.181699 3.473931 3.916796 3.437048 2.136540 13 H 2.177332 2.816037 4.249072 4.941640 4.610491 14 H 2.816493 2.178102 3.447386 4.611398 4.942394 15 S 2.766303 2.766484 3.904252 4.721266 4.720866 16 O 3.879755 3.880515 5.129264 6.056047 6.055316 17 O 3.245790 3.246857 3.954564 4.525274 4.524069 18 H 3.435868 2.146255 2.715021 4.051889 4.853524 19 H 2.146630 3.435801 4.616424 4.853632 4.052074 6 7 8 9 10 6 C 0.000000 7 C 2.469182 0.000000 8 C 3.753216 2.826691 0.000000 9 H 3.916785 4.621390 2.684054 0.000000 10 H 3.396486 5.304071 4.600903 2.494899 0.000000 11 H 2.138174 4.600907 5.303815 4.307877 2.463474 12 H 1.089894 2.683823 4.620980 5.006499 4.307897 13 H 3.446463 1.085882 2.711792 4.959492 6.025031 14 H 4.249602 2.711882 1.085905 3.696655 5.561434 15 S 3.903287 2.368014 2.368832 4.403338 5.689015 16 O 5.127557 3.102193 3.104400 5.514738 7.035356 17 O 3.951846 3.212859 3.215447 4.450461 5.359543 18 H 4.616361 3.887780 1.083998 2.486202 4.779205 19 H 2.715272 1.083913 3.887175 5.555858 5.915130 11 12 13 14 15 11 H 0.000000 12 H 2.494893 0.000000 13 H 5.560463 3.695794 0.000000 14 H 6.025794 4.959933 2.184498 0.000000 15 S 5.688460 4.401722 2.480077 2.478637 0.000000 16 O 7.034294 5.511860 2.738229 2.737674 1.425663 17 O 5.357828 4.445990 3.677560 3.677481 1.423887 18 H 5.915050 5.555848 3.741784 1.796412 2.970101 19 H 4.779388 2.486540 1.797218 3.741422 2.966802 16 17 18 19 16 O 0.000000 17 O 2.567888 0.000000 18 H 3.577845 3.606721 0.000000 19 H 3.572627 3.600083 4.930684 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 0.655891 -0.728606 -0.646153 2 6 0 0.656530 0.731178 -0.643659 3 6 0 1.802913 1.413297 -0.057242 4 6 0 2.853616 0.722356 0.447562 5 6 0 2.852674 -0.725447 0.445634 6 6 0 1.801041 -1.413704 -0.060989 7 6 0 -0.485638 -1.411075 -0.992628 8 6 0 -0.484033 1.415612 -0.988372 9 1 0 1.786180 2.503051 -0.056837 10 1 0 3.720749 1.229062 0.869938 11 1 0 3.719158 -1.234409 0.866627 12 1 0 1.782775 -2.503442 -0.063141 13 1 0 -1.176608 -1.088383 -1.765654 14 1 0 -1.177446 1.096109 -1.760568 15 16 0 -1.811467 0.000288 0.370355 16 8 0 -3.126288 0.000126 -0.180791 17 8 0 -1.421895 -0.004254 1.739905 18 1 0 -0.599868 2.467723 -0.754498 19 1 0 -0.603962 -2.462957 -0.759367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056875 0.7009598 0.6544593 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7065593383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002662 0.000147 -0.000541 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400267820027E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115662 -0.000117177 0.000025905 2 6 0.000046689 -0.000030220 -0.000187276 3 6 0.000175609 -0.000027140 0.000153363 4 6 -0.000118102 0.000179110 -0.000076972 5 6 -0.000143236 -0.000188605 -0.000080726 6 6 0.000245032 0.000018874 0.000154568 7 6 -0.000007218 0.000183666 0.000066160 8 6 -0.000156228 0.000100890 -0.000015578 9 1 0.000013233 0.000002573 0.000017825 10 1 -0.000007852 0.000016660 -0.000005397 11 1 -0.000011527 -0.000016165 0.000001739 12 1 0.000018068 -0.000001387 0.000011277 13 1 -0.000062206 -0.000053940 0.000018755 14 1 0.000039741 -0.000006546 -0.000016553 15 16 0.000067063 -0.000097546 -0.000007275 16 8 -0.000005767 0.000033295 0.000014139 17 8 -0.000033949 0.000030825 0.000024053 18 1 0.000010485 0.000008717 0.000005960 19 1 0.000045826 -0.000035884 -0.000103967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245032 RMS 0.000087473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187260 RMS 0.000040382 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05653 0.00432 0.00673 0.00774 0.01093 Eigenvalues --- 0.01155 0.01261 0.01685 0.01887 0.02332 Eigenvalues --- 0.02408 0.02662 0.02747 0.02972 0.03107 Eigenvalues --- 0.03544 0.03616 0.03862 0.04328 0.04504 Eigenvalues --- 0.04751 0.05112 0.05345 0.06416 0.10168 Eigenvalues --- 0.10425 0.10906 0.11360 0.11438 0.11588 Eigenvalues --- 0.14988 0.15386 0.16130 0.25703 0.25809 Eigenvalues --- 0.26180 0.26346 0.26993 0.27150 0.27704 Eigenvalues --- 0.28124 0.32424 0.37939 0.40188 0.48551 Eigenvalues --- 0.49984 0.51308 0.52106 0.53655 0.54285 Eigenvalues --- 0.70936 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.61891 -0.56168 0.22963 -0.21055 0.17920 D22 A31 A22 A28 D10 1 -0.16895 0.15342 0.11756 0.11017 0.08161 RFO step: Lambda0=6.067445265D-09 Lambda=-1.48354866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079272 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 0.00008 0.00000 -0.00008 -0.00008 2.75852 R2 2.75352 0.00014 0.00000 0.00035 0.00035 2.75388 R3 2.59719 -0.00003 0.00000 -0.00019 -0.00019 2.59700 R4 2.75367 0.00010 0.00000 0.00028 0.00028 2.75395 R5 2.59668 0.00011 0.00000 0.00061 0.00061 2.59728 R6 2.56070 -0.00016 0.00000 -0.00036 -0.00036 2.56034 R7 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R8 2.73595 0.00013 0.00000 0.00035 0.00035 2.73631 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56077 -0.00019 0.00000 -0.00043 -0.00043 2.56034 R11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.05202 0.00001 0.00000 0.00003 0.00003 2.05205 R14 4.47490 -0.00001 0.00000 0.00005 0.00005 4.47495 R15 2.04830 0.00001 0.00000 0.00012 0.00012 2.04841 R16 2.05206 -0.00001 0.00000 -0.00010 -0.00010 2.05196 R17 4.47644 0.00003 0.00000 -0.00126 -0.00126 4.47518 R18 2.04846 0.00001 0.00000 0.00002 0.00002 2.04848 R19 2.69411 0.00000 0.00000 0.00007 0.00007 2.69418 R20 2.69076 0.00001 0.00000 0.00007 0.00007 2.69083 A1 2.05912 -0.00002 0.00000 0.00007 0.00007 2.05919 A2 2.09135 -0.00002 0.00000 -0.00045 -0.00045 2.09090 A3 2.11827 0.00004 0.00000 0.00046 0.00046 2.11873 A4 2.05911 -0.00002 0.00000 -0.00007 -0.00007 2.05905 A5 2.09128 0.00000 0.00000 0.00004 0.00004 2.09132 A6 2.11858 0.00002 0.00000 -0.00012 -0.00012 2.11846 A7 2.11910 -0.00001 0.00000 -0.00006 -0.00006 2.11904 A8 2.04443 0.00002 0.00000 0.00009 0.00009 2.04452 A9 2.11952 -0.00002 0.00000 -0.00003 -0.00003 2.11949 A10 2.10470 0.00003 0.00000 0.00008 0.00008 2.10477 A11 2.12280 -0.00004 0.00000 -0.00007 -0.00007 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10471 0.00003 0.00000 0.00005 0.00005 2.10475 A14 2.05568 0.00001 0.00000 0.00000 0.00000 2.05568 A15 2.12279 -0.00003 0.00000 -0.00005 -0.00005 2.12274 A16 2.11911 -0.00001 0.00000 -0.00011 -0.00011 2.11900 A17 2.04446 0.00003 0.00000 0.00006 0.00006 2.04452 A18 2.11949 -0.00002 0.00000 0.00005 0.00005 2.11954 A19 2.16568 0.00006 0.00000 0.00095 0.00095 2.16663 A20 1.59477 0.00001 0.00000 -0.00047 -0.00047 1.59430 A21 2.11567 -0.00004 0.00000 -0.00031 -0.00031 2.11536 A22 1.44684 0.00000 0.00000 -0.00033 -0.00033 1.44651 A23 1.95210 -0.00003 0.00000 -0.00087 -0.00087 1.95122 A24 1.97514 0.00006 0.00000 0.00183 0.00183 1.97697 A25 2.16744 -0.00002 0.00000 -0.00044 -0.00044 2.16700 A26 1.59444 -0.00004 0.00000 -0.00026 -0.00026 1.59418 A27 2.11533 0.00001 0.00000 -0.00014 -0.00014 2.11519 A28 1.44472 0.00003 0.00000 0.00092 0.00092 1.44563 A29 1.95062 0.00001 0.00000 0.00037 0.00037 1.95099 A30 1.97825 0.00001 0.00000 -0.00007 -0.00007 1.97818 A31 1.27888 0.00002 0.00000 -0.00002 -0.00002 1.27886 A32 1.86897 0.00001 0.00000 -0.00008 -0.00008 1.86889 A33 1.98071 0.00003 0.00000 0.00107 0.00107 1.98178 A34 1.87039 -0.00002 0.00000 -0.00003 -0.00003 1.87037 A35 1.98262 0.00001 0.00000 -0.00023 -0.00023 1.98240 A36 2.24486 -0.00002 0.00000 -0.00048 -0.00048 2.24438 D1 0.00097 -0.00002 0.00000 -0.00051 -0.00051 0.00046 D2 -2.96285 0.00000 0.00000 0.00041 0.00041 -2.96244 D3 2.96328 -0.00001 0.00000 0.00006 0.00006 2.96334 D4 -0.00055 0.00001 0.00000 0.00099 0.00099 0.00044 D5 -0.02518 0.00000 0.00000 -0.00052 -0.00052 -0.02570 D6 3.13350 0.00000 0.00000 -0.00047 -0.00047 3.13303 D7 -2.98458 0.00000 0.00000 -0.00101 -0.00101 -2.98558 D8 0.17411 0.00000 0.00000 -0.00096 -0.00096 0.17315 D9 0.64443 -0.00002 0.00000 -0.00168 -0.00168 0.64275 D10 -0.79287 -0.00002 0.00000 -0.00090 -0.00090 -0.79377 D11 -2.85828 -0.00008 0.00000 -0.00270 -0.00270 -2.86098 D12 -2.68267 -0.00001 0.00000 -0.00113 -0.00113 -2.68380 D13 2.16322 -0.00001 0.00000 -0.00035 -0.00035 2.16287 D14 0.09781 -0.00007 0.00000 -0.00215 -0.00215 0.09566 D15 0.02366 0.00003 0.00000 0.00137 0.00137 0.02503 D16 -3.13486 0.00002 0.00000 0.00122 0.00122 -3.13365 D17 2.98456 0.00001 0.00000 0.00044 0.00044 2.98500 D18 -0.17396 -0.00001 0.00000 0.00029 0.00029 -0.17367 D19 -0.64119 -0.00002 0.00000 -0.00100 -0.00100 -0.64219 D20 0.79319 -0.00001 0.00000 -0.00003 -0.00003 0.79316 D21 2.86205 -0.00001 0.00000 -0.00034 -0.00034 2.86171 D22 2.68436 0.00000 0.00000 -0.00004 -0.00004 2.68432 D23 -2.16444 0.00002 0.00000 0.00092 0.00092 -2.16351 D24 -0.09558 0.00001 0.00000 0.00061 0.00061 -0.09497 D25 -0.02477 -0.00002 0.00000 -0.00119 -0.00119 -0.02596 D26 3.12136 -0.00001 0.00000 -0.00090 -0.00090 3.12046 D27 3.13447 -0.00001 0.00000 -0.00103 -0.00103 3.13345 D28 -0.00258 0.00000 0.00000 -0.00074 -0.00074 -0.00332 D29 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00008 D30 -3.13726 0.00001 0.00000 0.00037 0.00037 -3.13689 D31 3.13720 -0.00001 0.00000 -0.00017 -0.00017 3.13703 D32 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D33 0.02533 0.00001 0.00000 0.00075 0.00075 0.02608 D34 -3.13409 0.00001 0.00000 0.00070 0.00070 -3.13338 D35 -3.12079 0.00000 0.00000 0.00048 0.00048 -3.12031 D36 0.00298 0.00000 0.00000 0.00043 0.00043 0.00341 D37 0.87918 0.00004 0.00000 0.00098 0.00098 0.88016 D38 2.68209 0.00002 0.00000 0.00097 0.00097 2.68306 D39 -1.02278 0.00003 0.00000 0.00142 0.00142 -1.02136 D40 -1.28833 -0.00001 0.00000 -0.00006 -0.00006 -1.28839 D41 0.51458 -0.00004 0.00000 -0.00007 -0.00007 0.51452 D42 3.09289 -0.00003 0.00000 0.00038 0.00038 3.09327 D43 3.06159 0.00002 0.00000 0.00098 0.00098 3.06257 D44 -1.41868 0.00000 0.00000 0.00097 0.00097 -1.41771 D45 1.15963 0.00000 0.00000 0.00141 0.00141 1.16105 D46 -0.87948 0.00000 0.00000 -0.00032 -0.00032 -0.87980 D47 -2.68054 -0.00002 0.00000 -0.00023 -0.00023 -2.68077 D48 1.02004 0.00003 0.00000 0.00090 0.00090 1.02094 D49 1.28996 -0.00002 0.00000 -0.00078 -0.00078 1.28918 D50 -0.51110 -0.00004 0.00000 -0.00069 -0.00069 -0.51179 D51 -3.09370 0.00002 0.00000 0.00044 0.00044 -3.09327 D52 -3.06236 0.00000 0.00000 0.00000 0.00000 -3.06236 D53 1.41977 -0.00001 0.00000 0.00009 0.00009 1.41986 D54 -1.16283 0.00004 0.00000 0.00122 0.00122 -1.16162 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-7.387901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789310 -0.718892 -0.458917 2 6 0 0.806079 0.740264 -0.420952 3 6 0 1.994748 1.396718 0.108135 4 6 0 3.067975 0.683576 0.526824 5 6 0 3.051144 -0.763836 0.489462 6 6 0 1.961914 -1.429272 0.035097 7 6 0 -0.379400 -1.381165 -0.748970 8 6 0 -0.346904 1.443949 -0.674917 9 1 0 1.989688 2.486207 0.137264 10 1 0 3.965867 1.171409 0.904835 11 1 0 3.937205 -1.291264 0.841319 12 1 0 1.931436 -2.518399 0.008019 13 1 0 -1.115323 -1.032456 -1.467296 14 1 0 -1.091086 1.150482 -1.409180 15 16 0 -1.599212 0.007681 0.731160 16 8 0 -2.946708 0.033666 0.266187 17 8 0 -1.123073 -0.033655 2.072480 18 1 0 -0.435940 2.490851 -0.408198 19 1 0 -0.493552 -2.437984 -0.536595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459745 0.000000 3 C 2.500086 1.457326 0.000000 4 C 2.851475 2.453093 1.354875 0.000000 5 C 2.453026 2.851576 2.435031 1.447992 0.000000 6 C 1.457288 2.500164 2.827125 2.435014 1.354871 7 C 1.374271 2.452227 3.753377 4.216064 3.699114 8 C 2.452656 1.374424 2.469561 3.699154 4.216257 9 H 3.474046 2.181938 1.089890 2.136337 3.437079 10 H 3.939996 3.453673 2.137944 1.089534 2.180465 11 H 3.453616 3.940099 3.396460 2.180472 1.089535 12 H 2.181904 3.474094 3.916909 3.437081 2.136358 13 H 2.177792 2.815875 4.249166 4.941787 4.610912 14 H 2.816638 2.178097 3.447499 4.611279 4.942421 15 S 2.765724 2.765766 3.903092 4.720298 4.720113 16 O 3.879427 3.880058 5.128438 6.055305 6.054758 17 O 3.245725 3.246195 3.952901 4.524196 4.523627 18 H 3.436024 2.146470 2.715138 4.051904 4.853714 19 H 2.146404 3.435647 4.616520 4.853810 4.052214 6 7 8 9 10 6 C 0.000000 7 C 2.469580 0.000000 8 C 3.753686 2.826272 0.000000 9 H 3.916910 4.621098 2.684325 0.000000 10 H 3.396442 5.303965 4.601074 2.494622 0.000000 11 H 2.137947 4.601106 5.304144 4.307876 2.463658 12 H 1.089890 2.684454 4.621411 5.006613 4.307885 13 H 3.447323 1.085897 2.711257 4.959505 6.025157 14 H 4.249927 2.711386 1.085851 3.696866 5.561283 15 S 3.902685 2.368041 2.368162 4.401818 5.688104 16 O 5.127198 3.102155 3.103798 5.513582 7.034630 17 O 3.951686 3.213941 3.214645 4.447926 5.358440 18 H 4.616664 3.887394 1.084007 2.486206 4.779214 19 H 2.715446 1.083974 3.887164 5.555918 5.915391 11 12 13 14 15 11 H 0.000000 12 H 2.494667 0.000000 13 H 5.561000 3.696934 0.000000 14 H 6.025826 4.960321 2.183846 0.000000 15 S 5.687820 4.401078 2.479766 2.478960 0.000000 16 O 7.033809 5.511440 2.737800 2.738150 1.425700 17 O 5.357588 4.445894 3.677999 3.677657 1.423923 18 H 5.915242 5.556104 3.741249 1.796600 2.969423 19 H 4.779668 2.486692 1.796750 3.741061 2.968326 16 17 18 19 16 O 0.000000 17 O 2.567659 0.000000 18 H 3.577222 3.605419 0.000000 19 H 3.573721 3.603383 4.930844 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 0.655824 -0.729395 -0.645493 2 6 0 0.656142 0.730350 -0.644636 3 6 0 1.802137 1.413361 -0.058128 4 6 0 2.853129 0.723199 0.446630 5 6 0 2.852598 -0.724792 0.446064 6 6 0 1.801133 -1.413764 -0.059322 7 6 0 -0.485509 -1.411918 -0.992109 8 6 0 -0.484899 1.414353 -0.989901 9 1 0 1.784781 2.503112 -0.057830 10 1 0 3.720250 1.230545 0.868276 11 1 0 3.719318 -1.233113 0.867364 12 1 0 1.782891 -2.503501 -0.059852 13 1 0 -1.177222 -1.089881 -1.764766 14 1 0 -1.177678 1.093963 -1.762222 15 16 0 -1.810870 0.000338 0.370451 16 8 0 -3.126006 -0.000650 -0.180037 17 8 0 -1.421243 -0.001515 1.740030 18 1 0 -0.600864 2.466634 -0.756821 19 1 0 -0.602896 -2.464208 -0.759934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054921 0.7011220 0.6546339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7146172609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000501 -0.000048 -0.000067 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400192403561E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020931 -0.000032075 -0.000031897 2 6 -0.000073770 0.000174742 -0.000058067 3 6 -0.000051650 0.000025116 0.000004876 4 6 0.000040500 -0.000014338 -0.000003766 5 6 0.000043722 0.000017740 0.000001411 6 6 -0.000041959 -0.000029664 0.000002996 7 6 -0.000028746 -0.000007887 0.000049626 8 6 0.000125703 -0.000077834 0.000056728 9 1 0.000000520 0.000001786 -0.000002707 10 1 -0.000002098 -0.000000854 0.000009657 11 1 -0.000002553 0.000000539 0.000011688 12 1 0.000001479 -0.000002107 -0.000004467 13 1 -0.000010713 -0.000016426 0.000008860 14 1 0.000008554 0.000004454 -0.000023454 15 16 0.000002476 -0.000060977 -0.000002985 16 8 0.000001841 0.000026789 0.000003736 17 8 -0.000011833 0.000016330 0.000011907 18 1 0.000007166 -0.000009608 -0.000002204 19 1 0.000012293 -0.000015724 -0.000031939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174742 RMS 0.000039357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149920 RMS 0.000020084 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05552 0.00476 0.00658 0.00677 0.01134 Eigenvalues --- 0.01177 0.01256 0.01605 0.01908 0.02261 Eigenvalues --- 0.02333 0.02655 0.02747 0.02971 0.03077 Eigenvalues --- 0.03422 0.03627 0.03832 0.04298 0.04565 Eigenvalues --- 0.04664 0.05053 0.05319 0.06384 0.10276 Eigenvalues --- 0.10454 0.10907 0.11384 0.11447 0.11644 Eigenvalues --- 0.14991 0.15390 0.16140 0.25710 0.25812 Eigenvalues --- 0.26193 0.26349 0.27000 0.27178 0.27706 Eigenvalues --- 0.28124 0.32833 0.38023 0.40279 0.49009 Eigenvalues --- 0.49989 0.51308 0.52151 0.53744 0.54285 Eigenvalues --- 0.71033 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.62211 -0.55351 0.23793 -0.20735 0.18416 D22 A31 A22 A28 D10 1 -0.16743 0.15271 0.12271 0.10675 0.08192 RFO step: Lambda0=2.805713075D-09 Lambda=-4.03145991D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080515 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75852 0.00007 0.00000 0.00019 0.00019 2.75871 R2 2.75388 0.00001 0.00000 0.00004 0.00004 2.75391 R3 2.59700 0.00001 0.00000 0.00020 0.00020 2.59719 R4 2.75395 -0.00001 0.00000 -0.00007 -0.00007 2.75388 R5 2.59728 -0.00015 0.00000 -0.00045 -0.00045 2.59683 R6 2.56034 0.00005 0.00000 0.00007 0.00007 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00001 0.00000 -0.00004 -0.00004 2.73627 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56034 0.00005 0.00000 0.00009 0.00009 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05202 R14 4.47495 0.00000 0.00000 0.00090 0.00090 4.47585 R15 2.04841 0.00001 0.00000 0.00001 0.00001 2.04842 R16 2.05196 0.00001 0.00000 0.00012 0.00012 2.05208 R17 4.47518 0.00003 0.00000 -0.00136 -0.00136 4.47381 R18 2.04848 -0.00001 0.00000 0.00000 0.00000 2.04847 R19 2.69418 0.00000 0.00000 0.00003 0.00003 2.69421 R20 2.69083 0.00001 0.00000 0.00003 0.00003 2.69085 A1 2.05919 -0.00001 0.00000 -0.00012 -0.00012 2.05907 A2 2.09090 0.00002 0.00000 0.00045 0.00045 2.09136 A3 2.11873 -0.00001 0.00000 -0.00036 -0.00036 2.11837 A4 2.05905 0.00001 0.00000 0.00007 0.00007 2.05912 A5 2.09132 -0.00001 0.00000 -0.00031 -0.00031 2.09102 A6 2.11846 0.00000 0.00000 0.00016 0.00016 2.11863 A7 2.11904 0.00000 0.00000 -0.00002 -0.00002 2.11903 A8 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A11 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11900 0.00000 0.00000 0.00003 0.00003 2.11903 A17 2.04452 0.00000 0.00000 0.00003 0.00003 2.04455 A18 2.11954 0.00000 0.00000 -0.00006 -0.00006 2.11947 A19 2.16663 -0.00001 0.00000 -0.00003 -0.00003 2.16661 A20 1.59430 -0.00002 0.00000 -0.00033 -0.00033 1.59397 A21 2.11536 0.00002 0.00000 0.00017 0.00017 2.11553 A22 1.44651 0.00001 0.00000 -0.00104 -0.00104 1.44547 A23 1.95122 -0.00001 0.00000 -0.00022 -0.00022 1.95101 A24 1.97697 0.00003 0.00000 0.00160 0.00160 1.97857 A25 2.16700 0.00001 0.00000 -0.00006 -0.00006 2.16694 A26 1.59418 0.00002 0.00000 0.00036 0.00036 1.59454 A27 2.11519 -0.00002 0.00000 -0.00011 -0.00011 2.11508 A28 1.44563 0.00001 0.00000 0.00093 0.00093 1.44656 A29 1.95099 0.00000 0.00000 -0.00014 -0.00014 1.95085 A30 1.97818 0.00000 0.00000 -0.00039 -0.00039 1.97779 A31 1.27886 0.00000 0.00000 0.00019 0.00019 1.27905 A32 1.86889 0.00000 0.00000 0.00002 0.00002 1.86891 A33 1.98178 0.00002 0.00000 0.00094 0.00094 1.98272 A34 1.87037 0.00000 0.00000 -0.00034 -0.00034 1.87002 A35 1.98240 -0.00001 0.00000 -0.00044 -0.00044 1.98196 A36 2.24438 -0.00001 0.00000 -0.00019 -0.00019 2.24419 D1 0.00046 -0.00001 0.00000 -0.00073 -0.00073 -0.00027 D2 -2.96244 0.00000 0.00000 -0.00033 -0.00033 -2.96277 D3 2.96334 -0.00001 0.00000 -0.00092 -0.00092 2.96242 D4 0.00044 0.00000 0.00000 -0.00052 -0.00052 -0.00008 D5 -0.02570 0.00000 0.00000 0.00002 0.00002 -0.02568 D6 3.13303 0.00000 0.00000 -0.00003 -0.00003 3.13300 D7 -2.98558 0.00001 0.00000 0.00013 0.00013 -2.98546 D8 0.17315 0.00000 0.00000 0.00008 0.00008 0.17323 D9 0.64275 0.00000 0.00000 -0.00072 -0.00072 0.64203 D10 -0.79377 0.00000 0.00000 0.00076 0.00076 -0.79300 D11 -2.86098 -0.00002 0.00000 -0.00102 -0.00102 -2.86200 D12 -2.68380 -0.00001 0.00000 -0.00089 -0.00089 -2.68469 D13 2.16287 0.00000 0.00000 0.00059 0.00059 2.16346 D14 0.09566 -0.00003 0.00000 -0.00119 -0.00119 0.09447 D15 0.02503 0.00001 0.00000 0.00107 0.00107 0.02610 D16 -3.13365 0.00000 0.00000 0.00106 0.00106 -3.13258 D17 2.98500 0.00000 0.00000 0.00061 0.00061 2.98562 D18 -0.17367 0.00000 0.00000 0.00060 0.00060 -0.17307 D19 -0.64219 -0.00002 0.00000 -0.00095 -0.00095 -0.64314 D20 0.79316 0.00000 0.00000 0.00041 0.00041 0.79358 D21 2.86171 0.00000 0.00000 0.00015 0.00015 2.86186 D22 2.68432 -0.00001 0.00000 -0.00053 -0.00053 2.68380 D23 -2.16351 0.00000 0.00000 0.00084 0.00084 -2.16267 D24 -0.09497 0.00001 0.00000 0.00058 0.00058 -0.09438 D25 -0.02596 0.00000 0.00000 -0.00068 -0.00068 -0.02664 D26 3.12046 0.00000 0.00000 -0.00018 -0.00018 3.12028 D27 3.13345 0.00000 0.00000 -0.00067 -0.00067 3.13278 D28 -0.00332 0.00001 0.00000 -0.00016 -0.00016 -0.00349 D29 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D30 -3.13689 0.00001 0.00000 0.00044 0.00044 -3.13645 D31 3.13703 -0.00001 0.00000 -0.00056 -0.00056 3.13647 D32 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D33 0.02608 0.00000 0.00000 0.00041 0.00041 0.02649 D34 -3.13338 0.00000 0.00000 0.00046 0.00046 -3.13293 D35 -3.12031 -0.00001 0.00000 -0.00013 -0.00013 -3.12044 D36 0.00341 -0.00001 0.00000 -0.00008 -0.00008 0.00333 D37 0.88016 -0.00003 0.00000 -0.00048 -0.00048 0.87968 D38 2.68306 -0.00002 0.00000 -0.00081 -0.00081 2.68226 D39 -1.02136 -0.00001 0.00000 0.00010 0.00010 -1.02127 D40 -1.28839 -0.00002 0.00000 -0.00056 -0.00056 -1.28894 D41 0.51452 -0.00002 0.00000 -0.00088 -0.00088 0.51363 D42 3.09327 0.00000 0.00000 0.00002 0.00002 3.09330 D43 3.06257 -0.00001 0.00000 0.00006 0.00006 3.06264 D44 -1.41771 -0.00001 0.00000 -0.00026 -0.00026 -1.41797 D45 1.16105 0.00001 0.00000 0.00064 0.00064 1.16169 D46 -0.87980 -0.00002 0.00000 -0.00013 -0.00013 -0.87993 D47 -2.68077 -0.00002 0.00000 -0.00027 -0.00027 -2.68104 D48 1.02094 0.00001 0.00000 0.00105 0.00105 1.02199 D49 1.28918 -0.00001 0.00000 -0.00029 -0.00029 1.28889 D50 -0.51179 -0.00001 0.00000 -0.00043 -0.00043 -0.51222 D51 -3.09327 0.00001 0.00000 0.00089 0.00089 -3.09237 D52 -3.06236 -0.00001 0.00000 -0.00007 -0.00007 -3.06242 D53 1.41986 -0.00001 0.00000 -0.00021 -0.00021 1.41965 D54 -1.16162 0.00002 0.00000 0.00111 0.00111 -1.16050 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004584 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-2.001693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789263 -0.719027 -0.459081 2 6 0 0.806043 0.740222 -0.420915 3 6 0 1.994389 1.396664 0.108813 4 6 0 3.067944 0.683544 0.526823 5 6 0 3.051393 -0.763835 0.488815 6 6 0 1.962076 -1.429334 0.034602 7 6 0 -0.379362 -1.381862 -0.748690 8 6 0 -0.346918 1.443468 -0.674902 9 1 0 1.988874 2.486122 0.139002 10 1 0 3.965692 1.171382 0.905171 11 1 0 3.937529 -1.291238 0.840516 12 1 0 1.931729 -2.518464 0.007470 13 1 0 -1.116019 -1.033106 -1.466221 14 1 0 -1.090541 1.150223 -1.409912 15 16 0 -1.599078 0.008215 0.731127 16 8 0 -2.946485 0.034724 0.265880 17 8 0 -1.123447 -0.031229 2.072700 18 1 0 -0.436121 2.490361 -0.408207 19 1 0 -0.492793 -2.438948 -0.537234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500196 1.457290 0.000000 4 C 2.851595 2.453082 1.354914 0.000000 5 C 2.453109 2.851559 2.435039 1.447972 0.000000 6 C 1.457308 2.500176 2.827156 2.435052 1.354921 7 C 1.374376 2.452725 3.753693 4.216249 3.699116 8 C 2.452319 1.374185 2.469437 3.699041 4.216033 9 H 3.474155 2.181917 1.089891 2.136372 3.437083 10 H 3.940117 3.453662 2.137983 1.089534 2.180449 11 H 3.453687 3.940081 3.396468 2.180446 1.089534 12 H 2.181942 3.474149 3.916940 3.437086 2.136366 13 H 2.177861 2.816324 4.249606 4.942131 4.611073 14 H 2.816352 2.177899 3.447325 4.611043 4.942104 15 S 2.765800 2.765437 3.902316 4.720053 4.720345 16 O 3.879372 3.879547 5.127552 6.054950 6.054911 17 O 3.246759 3.245949 3.951788 4.524201 4.524897 18 H 3.435742 2.146187 2.714933 4.051831 4.853575 19 H 2.146603 3.436223 4.616857 4.853969 4.052164 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753376 2.826479 0.000000 9 H 3.916939 4.621454 2.684304 0.000000 10 H 3.396482 5.304131 4.601007 2.494668 0.000000 11 H 2.137986 4.601015 5.303922 4.307880 2.463629 12 H 1.089890 2.684173 4.621121 5.006640 4.307880 13 H 3.447337 1.085884 2.711295 4.960047 6.025533 14 H 4.249612 2.711907 1.085913 3.696830 5.561074 15 S 3.903013 2.368517 2.367440 4.400458 5.687698 16 O 5.127468 3.102610 3.102802 5.512098 7.034122 17 O 3.953352 3.215293 3.213572 4.445536 5.358053 18 H 4.616431 3.887577 1.084006 2.485972 4.779187 19 H 2.715271 1.083980 3.887594 5.556283 5.915497 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561117 3.696867 0.000000 14 H 6.025499 4.960075 2.184204 0.000000 15 S 5.688107 4.401634 2.479119 2.479282 0.000000 16 O 7.034063 5.512034 2.736977 2.738092 1.425715 17 O 5.359046 4.448102 3.678012 3.677702 1.423938 18 H 5.915117 5.555882 3.741186 1.796565 2.968434 19 H 4.779455 2.486229 1.796613 3.741793 2.970052 16 17 18 19 16 O 0.000000 17 O 2.567570 0.000000 18 H 3.575818 3.603573 0.000000 19 H 3.575563 3.606465 4.931323 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 0.656038 -0.730730 -0.644324 2 6 0 0.655871 0.729114 -0.645825 3 6 0 1.801263 1.413529 -0.059867 4 6 0 2.852841 0.724607 0.445466 5 6 0 2.853108 -0.723365 0.446809 6 6 0 1.801787 -1.413626 -0.057248 7 6 0 -0.485000 -1.414783 -0.989309 8 6 0 -0.485358 1.411694 -0.992324 9 1 0 1.783025 2.503267 -0.060448 10 1 0 3.719619 1.232988 0.866572 11 1 0 3.720070 -1.230640 0.868869 12 1 0 1.784039 -2.503371 -0.055914 13 1 0 -1.177583 -1.094269 -1.761800 14 1 0 -1.177409 1.089932 -1.764815 15 16 0 -1.810756 0.000642 0.370403 16 8 0 -3.125777 -0.001226 -0.180397 17 8 0 -1.421705 0.003207 1.740159 18 1 0 -0.601842 2.464332 -0.761125 19 1 0 -0.601263 -2.466988 -0.756158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054409 0.7011404 0.6546337 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7142427740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000973 0.000015 -0.000099 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400186444517E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067708 -0.000111967 -0.000018411 2 6 0.000074155 -0.000094915 0.000018197 3 6 0.000009610 0.000003729 -0.000001071 4 6 -0.000003224 0.000008812 0.000008024 5 6 -0.000009554 -0.000015007 0.000001347 6 6 0.000015345 0.000004928 0.000004973 7 6 0.000096649 0.000127886 0.000012071 8 6 -0.000091902 0.000096348 -0.000042009 9 1 0.000005854 0.000000829 -0.000012169 10 1 -0.000001558 0.000001227 0.000002407 11 1 -0.000000405 -0.000001353 -0.000000360 12 1 0.000002993 0.000000229 -0.000009371 13 1 -0.000007080 -0.000024249 -0.000011752 14 1 0.000000107 -0.000004406 0.000003910 15 16 -0.000019970 -0.000032016 0.000024608 16 8 -0.000000142 0.000014134 -0.000001935 17 8 -0.000001078 -0.000000756 0.000001124 18 1 -0.000013997 0.000012634 0.000005611 19 1 0.000011904 0.000013913 0.000014807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127886 RMS 0.000038108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127418 RMS 0.000019523 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05517 -0.00042 0.00601 0.00656 0.01125 Eigenvalues --- 0.01197 0.01272 0.01778 0.01908 0.02289 Eigenvalues --- 0.02335 0.02640 0.02746 0.02944 0.03006 Eigenvalues --- 0.03307 0.03665 0.03827 0.04281 0.04506 Eigenvalues --- 0.04676 0.05036 0.05313 0.06372 0.10401 Eigenvalues --- 0.10550 0.10907 0.11399 0.11489 0.11654 Eigenvalues --- 0.14997 0.15389 0.16159 0.25717 0.25812 Eigenvalues --- 0.26204 0.26350 0.27004 0.27197 0.27708 Eigenvalues --- 0.28124 0.32943 0.38222 0.40518 0.49172 Eigenvalues --- 0.49992 0.51308 0.52235 0.53783 0.54286 Eigenvalues --- 0.71035 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.62389 -0.54808 0.24382 -0.20276 0.19023 D22 A31 A22 A28 D20 1 -0.16570 0.15098 0.13082 0.10187 -0.08005 RFO step: Lambda0=3.308141483D-09 Lambda=-4.21903635D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.06392345 RMS(Int)= 0.00185635 Iteration 2 RMS(Cart)= 0.00201098 RMS(Int)= 0.00082703 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00082703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00214 -0.00119 2.75751 R2 2.75391 0.00001 0.00000 0.00181 0.00184 2.75575 R3 2.59719 -0.00011 0.00000 -0.02298 -0.02238 2.57481 R4 2.75388 0.00001 0.00000 -0.00502 -0.00512 2.74876 R5 2.59683 0.00013 0.00000 0.02789 0.02830 2.62513 R6 2.56042 0.00000 0.00000 0.00231 0.00228 2.56270 R7 2.05960 0.00000 0.00000 -0.00004 -0.00004 2.05955 R8 2.73627 0.00001 0.00000 0.00013 0.00021 2.73648 R9 2.05892 0.00000 0.00000 -0.00008 -0.00008 2.05884 R10 2.56043 -0.00001 0.00000 -0.00069 -0.00058 2.55985 R11 2.05892 0.00000 0.00000 0.00009 0.00009 2.05902 R12 2.05959 0.00000 0.00000 -0.00058 -0.00058 2.05902 R13 2.05202 0.00000 0.00000 -0.00391 -0.00391 2.04811 R14 4.47585 0.00001 0.00000 0.16865 0.16769 4.64354 R15 2.04842 -0.00001 0.00000 -0.00078 -0.00078 2.04765 R16 2.05208 0.00000 0.00000 0.00323 0.00323 2.05531 R17 4.47381 0.00002 0.00000 -0.18382 -0.18406 4.28975 R18 2.04847 0.00001 0.00000 0.00290 0.00290 2.05137 R19 2.69421 0.00000 0.00000 0.00039 0.00039 2.69460 R20 2.69085 0.00000 0.00000 0.00132 0.00132 2.69217 A1 2.05907 0.00000 0.00000 0.00080 0.00031 2.05938 A2 2.09136 -0.00001 0.00000 -0.00833 -0.00812 2.08324 A3 2.11837 0.00001 0.00000 0.01234 0.01225 2.13062 A4 2.05912 0.00000 0.00000 0.00243 0.00217 2.06129 A5 2.09102 0.00000 0.00000 -0.00415 -0.00385 2.08717 A6 2.11863 0.00000 0.00000 0.00050 0.00046 2.11909 A7 2.11903 0.00000 0.00000 -0.00288 -0.00312 2.11590 A8 2.04454 0.00000 0.00000 0.00305 0.00317 2.04771 A9 2.11949 0.00000 0.00000 -0.00015 -0.00003 2.11947 A10 2.10476 0.00000 0.00000 0.00091 0.00081 2.10557 A11 2.12274 0.00000 0.00000 -0.00088 -0.00088 2.12186 A12 2.05567 0.00000 0.00000 -0.00009 -0.00008 2.05559 A13 2.10477 0.00000 0.00000 0.00058 0.00064 2.10541 A14 2.05567 0.00000 0.00000 -0.00050 -0.00057 2.05510 A15 2.12273 0.00000 0.00000 -0.00013 -0.00020 2.12253 A16 2.11903 0.00000 0.00000 -0.00271 -0.00270 2.11634 A17 2.04455 0.00000 0.00000 -0.00031 -0.00031 2.04423 A18 2.11947 0.00000 0.00000 0.00301 0.00300 2.12247 A19 2.16661 0.00003 0.00000 0.03967 0.03728 2.20389 A20 1.59397 0.00004 0.00000 -0.02110 -0.02056 1.57341 A21 2.11553 -0.00003 0.00000 -0.00917 -0.00906 2.10647 A22 1.44547 0.00000 0.00000 -0.06461 -0.06259 1.38288 A23 1.95101 0.00000 0.00000 -0.01461 -0.01370 1.93731 A24 1.97857 -0.00002 0.00000 0.04986 0.04979 2.02837 A25 2.16694 -0.00002 0.00000 -0.02302 -0.02751 2.13943 A26 1.59454 -0.00002 0.00000 0.03202 0.03248 1.62703 A27 2.11508 0.00002 0.00000 -0.00225 -0.00214 2.11294 A28 1.44656 0.00000 0.00000 0.09024 0.09238 1.53894 A29 1.95085 0.00000 0.00000 0.00005 0.00096 1.95181 A30 1.97779 0.00000 0.00000 -0.05426 -0.05471 1.92308 A31 1.27905 -0.00001 0.00000 -0.00525 -0.00638 1.27266 A32 1.86891 0.00002 0.00000 0.01639 0.01647 1.88538 A33 1.98272 -0.00001 0.00000 0.04194 0.04124 2.02396 A34 1.87002 -0.00002 0.00000 -0.00304 -0.00293 1.86709 A35 1.98196 0.00001 0.00000 -0.04118 -0.04105 1.94091 A36 2.24419 0.00000 0.00000 -0.00712 -0.01008 2.23411 D1 -0.00027 0.00000 0.00000 -0.04232 -0.04217 -0.04244 D2 -2.96277 0.00000 0.00000 -0.03488 -0.03491 -2.99768 D3 2.96242 0.00000 0.00000 -0.01139 -0.01116 2.95126 D4 -0.00008 0.00000 0.00000 -0.00395 -0.00390 -0.00398 D5 -0.02568 0.00000 0.00000 0.01234 0.01227 -0.01341 D6 3.13300 0.00000 0.00000 0.01289 0.01294 -3.13724 D7 -2.98546 0.00001 0.00000 -0.01685 -0.01740 -3.00286 D8 0.17323 0.00001 0.00000 -0.01629 -0.01673 0.15650 D9 0.64203 0.00002 0.00000 -0.05482 -0.05549 0.58654 D10 -0.79300 0.00000 0.00000 0.04049 0.04062 -0.75238 D11 -2.86200 0.00000 0.00000 -0.00236 -0.00252 -2.86452 D12 -2.68469 0.00002 0.00000 -0.02412 -0.02452 -2.70921 D13 2.16346 -0.00001 0.00000 0.07119 0.07158 2.23505 D14 0.09447 0.00000 0.00000 0.02834 0.02845 0.12291 D15 0.02610 -0.00001 0.00000 0.05059 0.05034 0.07644 D16 -3.13258 -0.00001 0.00000 0.05193 0.05181 -3.08077 D17 2.98562 -0.00001 0.00000 0.04254 0.04248 3.02810 D18 -0.17307 -0.00001 0.00000 0.04388 0.04395 -0.12912 D19 -0.64314 0.00001 0.00000 -0.08687 -0.08593 -0.72907 D20 0.79358 0.00000 0.00000 0.04572 0.04626 0.83984 D21 2.86186 -0.00001 0.00000 0.00109 0.00143 2.86329 D22 2.68380 0.00001 0.00000 -0.07936 -0.07858 2.60522 D23 -2.16267 0.00000 0.00000 0.05323 0.05361 -2.10905 D24 -0.09438 -0.00001 0.00000 0.00860 0.00878 -0.08561 D25 -0.02664 0.00001 0.00000 -0.02701 -0.02689 -0.05353 D26 3.12028 0.00000 0.00000 -0.01225 -0.01215 3.10813 D27 3.13278 0.00001 0.00000 -0.02844 -0.02846 3.10433 D28 -0.00349 0.00000 0.00000 -0.01368 -0.01371 -0.01720 D29 0.00000 0.00000 0.00000 -0.00525 -0.00515 -0.00515 D30 -3.13645 0.00000 0.00000 0.00773 0.00768 -3.12877 D31 3.13647 0.00000 0.00000 -0.01946 -0.01935 3.11712 D32 0.00001 0.00000 0.00000 -0.00648 -0.00652 -0.00650 D33 0.02649 0.00000 0.00000 0.01221 0.01208 0.03857 D34 -3.13293 -0.00001 0.00000 0.01160 0.01134 -3.12159 D35 -3.12044 0.00000 0.00000 -0.00128 -0.00126 -3.12169 D36 0.00333 0.00000 0.00000 -0.00189 -0.00200 0.00133 D37 0.87968 0.00003 0.00000 0.01016 0.01011 0.88979 D38 2.68226 0.00001 0.00000 0.00175 0.00140 2.68366 D39 -1.02127 0.00002 0.00000 0.06454 0.06557 -0.95570 D40 -1.28894 0.00001 0.00000 -0.03650 -0.03775 -1.32669 D41 0.51363 -0.00002 0.00000 -0.04491 -0.04646 0.46718 D42 3.09330 -0.00001 0.00000 0.01788 0.01771 3.11101 D43 3.06264 0.00001 0.00000 0.00477 0.00475 3.06738 D44 -1.41797 -0.00001 0.00000 -0.00364 -0.00396 -1.42193 D45 1.16169 0.00000 0.00000 0.05915 0.06020 1.22189 D46 -0.87993 0.00003 0.00000 0.00000 -0.00031 -0.88023 D47 -2.68104 0.00001 0.00000 -0.01701 -0.01713 -2.69817 D48 1.02199 0.00001 0.00000 0.05132 0.04980 1.07179 D49 1.28889 0.00001 0.00000 -0.03264 -0.03049 1.25840 D50 -0.51222 -0.00001 0.00000 -0.04964 -0.04731 -0.55954 D51 -3.09237 0.00000 0.00000 0.01868 0.01961 -3.07276 D52 -3.06242 0.00001 0.00000 0.00315 0.00330 -3.05912 D53 1.41965 -0.00001 0.00000 -0.01385 -0.01352 1.40613 D54 -1.16050 0.00000 0.00000 0.05447 0.05341 -1.10709 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.390627 0.001800 NO RMS Displacement 0.063929 0.001200 NO Predicted change in Energy=-3.407058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800404 -0.752139 -0.453583 2 6 0 0.795614 0.706017 -0.398270 3 6 0 1.961349 1.374413 0.158605 4 6 0 3.060663 0.674636 0.533953 5 6 0 3.079094 -0.770968 0.451279 6 6 0 1.996354 -1.450516 0.003093 7 6 0 -0.351867 -1.412956 -0.757043 8 6 0 -0.379919 1.398442 -0.659878 9 1 0 1.920708 2.459881 0.247612 10 1 0 3.948353 1.172309 0.922949 11 1 0 3.982335 -1.286229 0.776634 12 1 0 1.986215 -2.538842 -0.048297 13 1 0 -1.129809 -1.069928 -1.429194 14 1 0 -1.055935 1.121339 -1.465569 15 16 0 -1.610921 0.088139 0.726059 16 8 0 -2.957830 0.140236 0.260901 17 8 0 -1.142571 0.175482 2.068670 18 1 0 -0.488541 2.442407 -0.382862 19 1 0 -0.449529 -2.473843 -0.559302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459213 0.000000 3 C 2.498959 1.454579 0.000000 4 C 2.849507 2.449586 1.356121 0.000000 5 C 2.451849 2.849123 2.436734 1.448084 0.000000 6 C 1.458280 2.500700 2.829422 2.435331 1.354615 7 C 1.362532 2.436283 3.736149 4.203579 3.693736 8 C 2.461853 1.389161 2.480328 3.713049 4.231523 9 H 3.473303 2.181523 1.089870 2.137426 3.438274 10 H 3.938010 3.450045 2.138516 1.089490 2.180460 11 H 3.453024 3.937592 3.397846 2.180221 1.089584 12 H 2.182364 3.474064 3.918799 3.438007 2.137601 13 H 2.185984 2.814967 4.248667 4.945454 4.619570 14 H 2.824894 2.177121 3.435985 4.598262 4.934937 15 S 2.812847 2.727141 3.838961 4.712174 4.775962 16 O 3.928250 3.852656 5.072670 6.048339 6.108273 17 O 3.316231 3.181795 3.836678 4.502409 4.618893 18 H 3.445505 2.159708 2.726858 4.069694 4.873355 19 H 2.130204 3.418745 4.597477 4.840411 4.046263 6 7 8 9 10 6 C 0.000000 7 C 2.468473 0.000000 8 C 3.768655 2.813217 0.000000 9 H 3.918765 4.601391 2.691296 0.000000 10 H 3.396416 5.291300 4.614154 2.495048 0.000000 11 H 2.137633 4.599297 5.319801 4.308539 2.463122 12 H 1.089586 2.690087 4.634094 5.007902 4.308821 13 H 3.459652 1.083813 2.692032 4.957508 6.028925 14 H 4.252984 2.724036 1.087623 3.686067 5.545314 15 S 3.987803 2.457254 2.270039 4.280944 5.667426 16 O 5.209693 3.199948 3.012730 5.401951 7.014189 17 O 4.094303 3.336615 3.085813 4.233015 5.312611 18 H 4.634491 3.875889 1.085541 2.490438 4.796281 19 H 2.710319 1.083568 3.874216 5.532700 5.901936 11 12 13 14 15 11 H 0.000000 12 H 2.496806 0.000000 13 H 5.571937 3.711360 0.000000 14 H 6.017310 4.965910 2.192813 0.000000 15 S 5.759858 4.521067 2.493533 2.485708 0.000000 16 O 7.103990 5.631754 2.768137 2.749631 1.425921 17 O 5.483668 4.651710 3.712985 3.659644 1.424635 18 H 5.935982 5.572180 3.720555 1.799837 2.834082 19 H 4.778762 2.489619 1.786189 3.756911 3.092691 16 17 18 19 16 O 0.000000 17 O 2.562116 0.000000 18 H 3.436832 3.402457 0.000000 19 H 3.714527 3.795452 4.919569 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 0.703664 -0.847028 -0.516368 2 6 0 0.620105 0.595940 -0.716781 3 6 0 1.710628 1.420888 -0.220777 4 6 0 2.817426 0.865335 0.331875 5 6 0 2.915734 -0.569122 0.503964 6 6 0 1.901329 -1.381286 0.121398 7 6 0 -0.390526 -1.620339 -0.763821 8 6 0 -0.569758 1.158983 -1.160602 9 1 0 1.608330 2.500927 -0.325021 10 1 0 3.650734 1.476412 0.677086 11 1 0 3.820930 -0.963981 0.964291 12 1 0 1.950696 -2.460856 0.260279 13 1 0 -1.139142 -1.446369 -1.527992 14 1 0 -1.176051 0.706670 -1.942104 15 16 0 -1.820222 0.031119 0.361680 16 8 0 -3.134455 -0.080942 -0.180062 17 8 0 -1.446458 0.375775 1.692506 18 1 0 -0.750045 2.226146 -1.076583 19 1 0 -0.446202 -2.635753 -0.389716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0217693 0.6985861 0.6482198 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5885316823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996509 0.082345 0.000233 -0.013748 Ang= 9.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482204567345E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006617897 0.008568294 -0.000550002 2 6 -0.004858417 0.005290254 -0.000232750 3 6 -0.000526949 -0.000456844 -0.000598469 4 6 -0.000331780 -0.000470226 0.000905223 5 6 0.000209847 0.000639311 0.000541856 6 6 -0.000803511 0.000088861 0.000188560 7 6 -0.009650875 -0.007324752 0.000515460 8 6 0.007607591 -0.004120498 0.001586085 9 1 0.000215091 0.000043334 -0.000525926 10 1 0.000056433 0.000006561 -0.000135469 11 1 0.000118938 0.000023645 -0.000303070 12 1 0.000116719 -0.000013583 -0.000055825 13 1 0.000931515 0.001162293 -0.000142638 14 1 -0.000757832 -0.000292701 0.000672225 15 16 0.001219826 -0.000185538 -0.001754537 16 8 -0.000486940 -0.000515605 -0.000373919 17 8 0.000233269 -0.000778312 0.000434798 18 1 0.000731169 -0.000574048 -0.000228852 19 1 -0.000641991 -0.001090446 0.000057250 ------------------------------------------------------------------- Cartesian Forces: Max 0.009650875 RMS 0.002680180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009401335 RMS 0.001366675 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05503 0.00141 0.00617 0.00711 0.01126 Eigenvalues --- 0.01192 0.01269 0.01785 0.01916 0.02268 Eigenvalues --- 0.02326 0.02661 0.02744 0.02849 0.03006 Eigenvalues --- 0.03311 0.03669 0.03823 0.04315 0.04474 Eigenvalues --- 0.04662 0.05070 0.05267 0.06374 0.10400 Eigenvalues --- 0.10737 0.10906 0.11399 0.11529 0.11642 Eigenvalues --- 0.15015 0.15390 0.16207 0.25725 0.25813 Eigenvalues --- 0.26218 0.26348 0.27020 0.27213 0.27708 Eigenvalues --- 0.28123 0.32857 0.38844 0.40729 0.49196 Eigenvalues --- 0.49993 0.51310 0.52411 0.53784 0.54283 Eigenvalues --- 0.71066 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59831 -0.57384 0.23692 -0.21422 0.18828 D22 A31 A22 A28 D10 1 -0.17730 0.15010 0.11807 0.11614 0.08306 RFO step: Lambda0=2.521885576D-05 Lambda=-1.48988459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04938382 RMS(Int)= 0.00110915 Iteration 2 RMS(Cart)= 0.00120013 RMS(Int)= 0.00049262 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00049262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75751 -0.00052 0.00000 0.00037 0.00088 2.75840 R2 2.75575 -0.00023 0.00000 -0.00111 -0.00108 2.75467 R3 2.57481 0.00940 0.00000 0.02360 0.02409 2.59891 R4 2.74876 -0.00074 0.00000 0.00436 0.00427 2.75302 R5 2.62513 -0.00768 0.00000 -0.02800 -0.02791 2.59722 R6 2.56270 -0.00009 0.00000 -0.00204 -0.00206 2.56063 R7 2.05955 -0.00001 0.00000 0.00011 0.00011 2.05966 R8 2.73648 -0.00062 0.00000 -0.00053 -0.00046 2.73602 R9 2.05884 0.00000 0.00000 0.00008 0.00008 2.05892 R10 2.55985 0.00037 0.00000 0.00043 0.00053 2.56038 R11 2.05902 0.00000 0.00000 -0.00011 -0.00011 2.05891 R12 2.05902 0.00002 0.00000 0.00056 0.00056 2.05958 R13 2.04811 -0.00021 0.00000 0.00250 0.00250 2.05061 R14 4.64354 -0.00234 0.00000 -0.12353 -0.12418 4.51936 R15 2.04765 0.00114 0.00000 0.00047 0.00047 2.04812 R16 2.05531 0.00005 0.00000 -0.00229 -0.00229 2.05302 R17 4.28975 0.00065 0.00000 0.14084 0.14080 4.43055 R18 2.05137 -0.00068 0.00000 -0.00191 -0.00191 2.04947 R19 2.69460 0.00056 0.00000 0.00026 0.00026 2.69486 R20 2.69217 0.00044 0.00000 -0.00112 -0.00112 2.69105 A1 2.05938 -0.00022 0.00000 -0.00074 -0.00111 2.05827 A2 2.08324 0.00055 0.00000 0.01260 0.01277 2.09601 A3 2.13062 -0.00036 0.00000 -0.01467 -0.01465 2.11597 A4 2.06129 0.00020 0.00000 -0.00146 -0.00151 2.05978 A5 2.08717 0.00014 0.00000 0.00299 0.00298 2.09015 A6 2.11909 -0.00036 0.00000 -0.00070 -0.00064 2.11845 A7 2.11590 0.00020 0.00000 0.00321 0.00301 2.11891 A8 2.04771 -0.00011 0.00000 -0.00281 -0.00271 2.04500 A9 2.11947 -0.00010 0.00000 -0.00042 -0.00032 2.11915 A10 2.10557 -0.00013 0.00000 -0.00090 -0.00098 2.10459 A11 2.12186 0.00007 0.00000 0.00074 0.00074 2.12260 A12 2.05559 0.00007 0.00000 0.00039 0.00039 2.05598 A13 2.10541 -0.00012 0.00000 -0.00075 -0.00069 2.10472 A14 2.05510 0.00005 0.00000 0.00076 0.00071 2.05580 A15 2.12253 0.00007 0.00000 0.00017 0.00011 2.12264 A16 2.11634 0.00009 0.00000 0.00290 0.00293 2.11926 A17 2.04423 0.00005 0.00000 0.00031 0.00030 2.04454 A18 2.12247 -0.00013 0.00000 -0.00322 -0.00324 2.11924 A19 2.20389 -0.00232 0.00000 -0.03396 -0.03498 2.16891 A20 1.57341 -0.00221 0.00000 0.01303 0.01346 1.58687 A21 2.10647 0.00228 0.00000 0.01025 0.01025 2.11672 A22 1.38288 0.00084 0.00000 0.03783 0.03881 1.42169 A23 1.93731 0.00013 0.00000 0.01476 0.01517 1.95248 A24 2.02837 0.00041 0.00000 -0.03333 -0.03323 1.99514 A25 2.13943 0.00119 0.00000 0.02909 0.02639 2.16582 A26 1.62703 0.00130 0.00000 -0.02011 -0.01979 1.60724 A27 2.11294 -0.00151 0.00000 -0.00314 -0.00306 2.10988 A28 1.53894 -0.00148 0.00000 -0.07802 -0.07628 1.46266 A29 1.95181 0.00032 0.00000 -0.00116 -0.00065 1.95116 A30 1.92308 0.00035 0.00000 0.04295 0.04252 1.96560 A31 1.27266 0.00080 0.00000 0.00951 0.00879 1.28146 A32 1.88538 -0.00104 0.00000 -0.02098 -0.02086 1.86452 A33 2.02396 0.00022 0.00000 -0.02403 -0.02468 1.99929 A34 1.86709 0.00074 0.00000 -0.00386 -0.00376 1.86334 A35 1.94091 -0.00074 0.00000 0.03326 0.03350 1.97441 A36 2.23411 0.00032 0.00000 0.01171 0.01013 2.24423 D1 -0.04244 0.00018 0.00000 0.03319 0.03337 -0.00907 D2 -2.99768 0.00033 0.00000 0.02836 0.02847 -2.96921 D3 2.95126 -0.00006 0.00000 0.01106 0.01128 2.96254 D4 -0.00398 0.00009 0.00000 0.00623 0.00638 0.00240 D5 -0.01341 0.00002 0.00000 -0.01018 -0.01028 -0.02370 D6 -3.13724 0.00003 0.00000 -0.00973 -0.00970 3.13624 D7 -3.00286 0.00018 0.00000 0.01010 0.00959 -2.99326 D8 0.15650 0.00019 0.00000 0.01055 0.01018 0.16668 D9 0.58654 -0.00024 0.00000 0.03551 0.03512 0.62166 D10 -0.75238 -0.00002 0.00000 -0.02747 -0.02712 -0.77950 D11 -2.86452 0.00020 0.00000 0.00037 0.00033 -2.86419 D12 -2.70921 -0.00046 0.00000 0.01379 0.01358 -2.69564 D13 2.23505 -0.00025 0.00000 -0.04919 -0.04866 2.18639 D14 0.12291 -0.00003 0.00000 -0.02135 -0.02121 0.10170 D15 0.07644 -0.00032 0.00000 -0.03943 -0.03966 0.03678 D16 -3.08077 -0.00033 0.00000 -0.04090 -0.04099 -3.12176 D17 3.02810 -0.00041 0.00000 -0.03409 -0.03427 2.99383 D18 -0.12912 -0.00042 0.00000 -0.03556 -0.03560 -0.16472 D19 -0.72907 0.00012 0.00000 0.06057 0.06121 -0.66786 D20 0.83984 -0.00074 0.00000 -0.04337 -0.04283 0.79701 D21 2.86329 0.00005 0.00000 -0.00610 -0.00585 2.85744 D22 2.60522 0.00021 0.00000 0.05564 0.05621 2.66143 D23 -2.10905 -0.00065 0.00000 -0.04830 -0.04783 -2.15688 D24 -0.08561 0.00014 0.00000 -0.01103 -0.01085 -0.09645 D25 -0.05353 0.00028 0.00000 0.02144 0.02151 -0.03202 D26 3.10813 -0.00003 0.00000 0.00824 0.00833 3.11646 D27 3.10433 0.00029 0.00000 0.02299 0.02292 3.12724 D28 -0.01720 -0.00002 0.00000 0.00979 0.00974 -0.00746 D29 -0.00515 -0.00007 0.00000 0.00314 0.00325 -0.00190 D30 -3.12877 -0.00029 0.00000 -0.00858 -0.00859 -3.13737 D31 3.11712 0.00022 0.00000 0.01585 0.01594 3.13306 D32 -0.00650 0.00000 0.00000 0.00414 0.00410 -0.00241 D33 0.03857 -0.00008 0.00000 -0.00846 -0.00855 0.03002 D34 -3.12159 -0.00009 0.00000 -0.00889 -0.00912 -3.13071 D35 -3.12169 0.00015 0.00000 0.00371 0.00376 -3.11794 D36 0.00133 0.00014 0.00000 0.00329 0.00319 0.00452 D37 0.88979 -0.00235 0.00000 -0.01728 -0.01732 0.87248 D38 2.68366 -0.00108 0.00000 -0.01387 -0.01415 2.66951 D39 -0.95570 -0.00181 0.00000 -0.06313 -0.06257 -1.01827 D40 -1.32669 -0.00037 0.00000 0.02599 0.02543 -1.30126 D41 0.46718 0.00089 0.00000 0.02940 0.02860 0.49578 D42 3.11101 0.00017 0.00000 -0.01986 -0.01982 3.09118 D43 3.06738 -0.00088 0.00000 -0.00898 -0.00897 3.05842 D44 -1.42193 0.00038 0.00000 -0.00557 -0.00580 -1.42774 D45 1.22189 -0.00034 0.00000 -0.05484 -0.05422 1.16767 D46 -0.88023 -0.00173 0.00000 0.00550 0.00545 -0.87479 D47 -2.69817 -0.00063 0.00000 0.02482 0.02481 -2.67337 D48 1.07179 -0.00113 0.00000 -0.02366 -0.02433 1.04746 D49 1.25840 -0.00061 0.00000 0.03104 0.03228 1.29068 D50 -0.55954 0.00049 0.00000 0.05037 0.05164 -0.50790 D51 -3.07276 -0.00001 0.00000 0.00189 0.00250 -3.07025 D52 -3.05912 -0.00080 0.00000 0.00485 0.00496 -3.05416 D53 1.40613 0.00031 0.00000 0.02418 0.02432 1.43045 D54 -1.10709 -0.00019 0.00000 -0.02430 -0.02481 -1.13191 Item Value Threshold Converged? Maximum Force 0.009401 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.294927 0.001800 NO RMS Displacement 0.049471 0.001200 NO Predicted change in Energy=-8.005781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790910 -0.725335 -0.455072 2 6 0 0.804006 0.733695 -0.413533 3 6 0 1.989432 1.392535 0.118513 4 6 0 3.069577 0.682334 0.524718 5 6 0 3.060115 -0.764698 0.477294 6 6 0 1.970336 -1.432763 0.028058 7 6 0 -0.373455 -1.396443 -0.747078 8 6 0 -0.351868 1.433653 -0.664459 9 1 0 1.976843 2.481568 0.160762 10 1 0 3.966675 1.172529 0.901561 11 1 0 3.951515 -1.289956 0.818736 12 1 0 1.944761 -2.521874 -0.004017 13 1 0 -1.121153 -1.045196 -1.450703 14 1 0 -1.084519 1.150448 -1.414994 15 16 0 -1.608161 0.025601 0.726951 16 8 0 -2.948945 0.058172 0.242300 17 8 0 -1.151203 0.019413 2.075671 18 1 0 -0.440519 2.479008 -0.389538 19 1 0 -0.480178 -2.454813 -0.539416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459680 0.000000 3 C 2.500166 1.456838 0.000000 4 C 2.851990 2.452706 1.355029 0.000000 5 C 2.453599 2.851102 2.434901 1.447841 0.000000 6 C 1.457709 2.499773 2.826810 2.434880 1.354896 7 C 1.375281 2.456656 3.756445 4.218205 3.699675 8 C 2.451737 1.374391 2.469093 3.699312 4.216394 9 H 3.474179 2.181839 1.089925 2.136299 3.436847 10 H 3.940536 3.453190 2.138003 1.089534 2.180528 11 H 3.454101 3.939602 3.396446 2.180411 1.089528 12 H 2.182287 3.473867 3.916581 3.436819 2.136198 13 H 2.179352 2.818939 4.252142 4.944580 4.612901 14 H 2.820859 2.177874 3.443752 4.608485 4.942321 15 S 2.777881 2.760553 3.896329 4.727942 4.741277 16 O 3.884164 3.869250 5.116973 6.057388 6.069691 17 O 3.275838 3.244869 3.947090 4.545317 4.572181 18 H 3.433442 2.143720 2.709834 4.047800 4.850513 19 H 2.147993 3.439704 4.618867 4.855393 4.052636 6 7 8 9 10 6 C 0.000000 7 C 2.468908 0.000000 8 C 3.753472 2.831384 0.000000 9 H 3.916585 4.624614 2.683657 0.000000 10 H 3.396457 5.306068 4.601132 2.494353 0.000000 11 H 2.137905 4.600921 5.304434 4.307744 2.463924 12 H 1.089884 2.681950 4.621351 5.006258 4.307763 13 H 3.448803 1.085134 2.711950 4.963111 6.028055 14 H 4.252942 2.727340 1.086409 3.691454 5.557110 15 S 3.926947 2.391541 2.344548 4.382305 5.694271 16 O 5.144717 3.118962 3.075544 5.490254 7.035781 17 O 4.005688 3.252299 3.185486 4.417438 5.375954 18 H 4.613953 3.892487 1.084531 2.479210 4.774640 19 H 2.715074 1.083818 3.892592 5.558333 5.916800 11 12 13 14 15 11 H 0.000000 12 H 2.494315 0.000000 13 H 5.562573 3.697743 0.000000 14 H 6.025510 4.965213 2.196240 0.000000 15 S 5.713940 4.432516 2.475068 2.475360 0.000000 16 O 7.054508 5.537659 2.724795 2.723192 1.426061 17 O 5.415909 4.513118 3.683695 3.669935 1.424041 18 H 5.912274 5.554008 3.742906 1.797600 2.937540 19 H 4.779264 2.484245 1.796751 3.758960 3.004744 16 17 18 19 16 O 0.000000 17 O 2.568000 0.000000 18 H 3.542861 3.554143 0.000000 19 H 3.608461 3.662069 4.936257 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 0.666939 -0.760577 -0.610149 2 6 0 0.650018 0.698040 -0.663231 3 6 0 1.786378 1.416467 -0.102049 4 6 0 2.851396 0.758560 0.416601 5 6 0 2.872095 -0.688380 0.463267 6 6 0 1.826036 -1.408528 -0.008845 7 6 0 -0.463555 -1.475406 -0.930154 8 6 0 -0.500315 1.353932 -1.031320 9 1 0 1.750714 2.505400 -0.131875 10 1 0 3.713172 1.292218 0.816147 11 1 0 3.749473 -1.170224 0.893507 12 1 0 1.822971 -2.497760 0.028725 13 1 0 -1.171091 -1.187061 -1.700716 14 1 0 -1.177950 1.006633 -1.806227 15 16 0 -1.816567 0.009464 0.367533 16 8 0 -3.123926 -0.019665 -0.201339 17 8 0 -1.446910 0.100013 1.739774 18 1 0 -0.625959 2.412436 -0.831348 19 1 0 -0.563519 -2.520483 -0.660928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0091936 0.6985893 0.6514450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5484390967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998048 -0.061504 0.000803 0.010815 Ang= -7.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405371102454E-02 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001246169 -0.001288627 -0.000819008 2 6 0.000464929 -0.001180561 0.000476959 3 6 0.000071076 -0.000021574 0.000065522 4 6 -0.000014977 0.000013960 0.000111616 5 6 -0.000026547 -0.000060590 0.000003007 6 6 -0.000029676 0.000037713 0.000056567 7 6 0.001345341 0.001898533 0.000915377 8 6 -0.000622024 0.001042441 -0.000452417 9 1 0.000037973 0.000007518 -0.000127414 10 1 0.000002826 -0.000011025 0.000014293 11 1 -0.000000394 0.000005637 0.000016071 12 1 -0.000007087 0.000000302 -0.000021786 13 1 0.000104501 -0.000167582 -0.000316987 14 1 -0.000052416 -0.000162555 0.000134385 15 16 0.000068992 -0.000123770 0.000099289 16 8 0.000113880 -0.000108083 0.000158334 17 8 0.000001257 -0.000210521 -0.000233368 18 1 -0.000261582 0.000111520 -0.000168388 19 1 0.000050098 0.000217263 0.000087947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898533 RMS 0.000499745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073967 RMS 0.000268146 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05406 0.00276 0.00659 0.00683 0.01105 Eigenvalues --- 0.01194 0.01270 0.01791 0.01926 0.02270 Eigenvalues --- 0.02337 0.02665 0.02744 0.02810 0.02997 Eigenvalues --- 0.03261 0.03708 0.03849 0.04353 0.04599 Eigenvalues --- 0.04684 0.05045 0.05303 0.06329 0.10395 Eigenvalues --- 0.10789 0.10909 0.11397 0.11526 0.11662 Eigenvalues --- 0.15011 0.15389 0.16212 0.25731 0.25813 Eigenvalues --- 0.26233 0.26350 0.27049 0.27224 0.27709 Eigenvalues --- 0.28124 0.33085 0.39221 0.40862 0.49301 Eigenvalues --- 0.49995 0.51313 0.52549 0.53793 0.54297 Eigenvalues --- 0.71094 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59613 -0.57333 0.23529 -0.21713 0.18562 D22 A31 A22 A28 D10 1 -0.17738 0.15147 0.11891 0.11363 0.08548 RFO step: Lambda0=1.233189296D-07 Lambda=-1.49074503D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02498967 RMS(Int)= 0.00031644 Iteration 2 RMS(Cart)= 0.00034672 RMS(Int)= 0.00015253 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75840 -0.00024 0.00000 -0.00043 -0.00029 2.75811 R2 2.75467 -0.00003 0.00000 -0.00027 -0.00027 2.75440 R3 2.59891 -0.00207 0.00000 -0.00811 -0.00801 2.59090 R4 2.75302 0.00010 0.00000 0.00234 0.00233 2.75535 R5 2.59722 0.00112 0.00000 0.00038 0.00044 2.59766 R6 2.56063 0.00003 0.00000 -0.00047 -0.00047 2.56016 R7 2.05966 0.00000 0.00000 0.00001 0.00001 2.05967 R8 2.73602 0.00001 0.00000 0.00062 0.00063 2.73665 R9 2.05892 0.00000 0.00000 -0.00004 -0.00004 2.05888 R10 2.56038 -0.00004 0.00000 -0.00006 -0.00005 2.56033 R11 2.05891 0.00000 0.00000 -0.00002 -0.00002 2.05889 R12 2.05958 0.00000 0.00000 0.00014 0.00014 2.05972 R13 2.05061 0.00008 0.00000 0.00235 0.00235 2.05296 R14 4.51936 -0.00041 0.00000 -0.07232 -0.07240 4.44696 R15 2.04812 -0.00020 0.00000 0.00145 0.00145 2.04957 R16 2.05302 -0.00002 0.00000 -0.00234 -0.00234 2.05068 R17 4.43055 0.00010 0.00000 0.07383 0.07373 4.50428 R18 2.04947 0.00009 0.00000 -0.00083 -0.00083 2.04863 R19 2.69486 -0.00016 0.00000 -0.00078 -0.00078 2.69408 R20 2.69105 -0.00022 0.00000 -0.00159 -0.00159 2.68946 A1 2.05827 0.00006 0.00000 0.00088 0.00081 2.05908 A2 2.09601 0.00002 0.00000 -0.00527 -0.00521 2.09081 A3 2.11597 -0.00009 0.00000 0.00266 0.00262 2.11859 A4 2.05978 -0.00004 0.00000 -0.00134 -0.00139 2.05839 A5 2.09015 -0.00002 0.00000 0.00598 0.00602 2.09617 A6 2.11845 0.00006 0.00000 -0.00338 -0.00340 2.11505 A7 2.11891 0.00001 0.00000 0.00096 0.00093 2.11985 A8 2.04500 -0.00002 0.00000 -0.00113 -0.00112 2.04388 A9 2.11915 0.00001 0.00000 0.00017 0.00018 2.11933 A10 2.10459 -0.00003 0.00000 -0.00016 -0.00017 2.10442 A11 2.12260 0.00003 0.00000 0.00059 0.00059 2.12319 A12 2.05598 0.00000 0.00000 -0.00042 -0.00041 2.05557 A13 2.10472 -0.00003 0.00000 -0.00034 -0.00034 2.10439 A14 2.05580 0.00001 0.00000 -0.00014 -0.00014 2.05566 A15 2.12264 0.00002 0.00000 0.00049 0.00048 2.12313 A16 2.11926 0.00003 0.00000 0.00043 0.00044 2.11970 A17 2.04454 -0.00003 0.00000 -0.00051 -0.00051 2.04403 A18 2.11924 0.00000 0.00000 0.00011 0.00011 2.11934 A19 2.16891 0.00029 0.00000 0.00536 0.00466 2.17357 A20 1.58687 0.00038 0.00000 0.01623 0.01622 1.60309 A21 2.11672 -0.00034 0.00000 -0.00762 -0.00759 2.10913 A22 1.42169 0.00016 0.00000 0.03463 0.03461 1.45631 A23 1.95248 -0.00001 0.00000 -0.00519 -0.00488 1.94759 A24 1.99514 -0.00028 0.00000 -0.02672 -0.02680 1.96834 A25 2.16582 -0.00019 0.00000 0.00724 0.00649 2.17231 A26 1.60724 -0.00045 0.00000 -0.01830 -0.01827 1.58897 A27 2.10988 0.00036 0.00000 0.00482 0.00486 2.11474 A28 1.46266 0.00011 0.00000 -0.03191 -0.03161 1.43106 A29 1.95116 -0.00009 0.00000 -0.00098 -0.00086 1.95030 A30 1.96560 0.00009 0.00000 0.02136 0.02133 1.98693 A31 1.28146 -0.00015 0.00000 -0.00057 -0.00077 1.28069 A32 1.86452 0.00014 0.00000 -0.01006 -0.01007 1.85445 A33 1.99929 -0.00018 0.00000 -0.01252 -0.01257 1.98672 A34 1.86334 -0.00007 0.00000 -0.00577 -0.00578 1.85756 A35 1.97441 0.00026 0.00000 0.02492 0.02490 1.99931 A36 2.24423 -0.00004 0.00000 0.00289 0.00241 2.24664 D1 -0.00907 0.00009 0.00000 0.01702 0.01702 0.00795 D2 -2.96921 0.00004 0.00000 0.00981 0.00977 -2.95944 D3 2.96254 -0.00001 0.00000 0.00603 0.00610 2.96864 D4 0.00240 -0.00006 0.00000 -0.00118 -0.00115 0.00125 D5 -0.02370 -0.00002 0.00000 -0.00661 -0.00661 -0.03031 D6 3.13624 -0.00004 0.00000 -0.00872 -0.00873 3.12752 D7 -2.99326 0.00006 0.00000 0.00532 0.00529 -2.98797 D8 0.16668 0.00005 0.00000 0.00320 0.00318 0.16986 D9 0.62166 0.00027 0.00000 0.03554 0.03558 0.65724 D10 -0.77950 -0.00015 0.00000 -0.01714 -0.01727 -0.79677 D11 -2.86419 0.00004 0.00000 0.00687 0.00681 -2.85738 D12 -2.69564 0.00019 0.00000 0.02398 0.02407 -2.67157 D13 2.18639 -0.00024 0.00000 -0.02870 -0.02879 2.15760 D14 0.10170 -0.00004 0.00000 -0.00469 -0.00471 0.09699 D15 0.03678 -0.00011 0.00000 -0.01817 -0.01818 0.01861 D16 -3.12176 -0.00010 0.00000 -0.01830 -0.01830 -3.14006 D17 2.99383 -0.00007 0.00000 -0.00981 -0.00982 2.98401 D18 -0.16472 -0.00006 0.00000 -0.00994 -0.00994 -0.17466 D19 -0.66786 0.00026 0.00000 0.03605 0.03615 -0.63172 D20 0.79701 0.00010 0.00000 -0.01513 -0.01506 0.78195 D21 2.85744 0.00002 0.00000 -0.00010 -0.00007 2.85737 D22 2.66143 0.00021 0.00000 0.02833 0.02840 2.68983 D23 -2.15688 0.00005 0.00000 -0.02285 -0.02281 -2.17969 D24 -0.09645 -0.00002 0.00000 -0.00782 -0.00781 -0.10427 D25 -0.03202 0.00006 0.00000 0.00813 0.00814 -0.02388 D26 3.11646 0.00004 0.00000 0.00517 0.00518 3.12164 D27 3.12724 0.00005 0.00000 0.00828 0.00828 3.13552 D28 -0.00746 0.00003 0.00000 0.00532 0.00532 -0.00214 D29 -0.00190 0.00001 0.00000 0.00312 0.00313 0.00123 D30 -3.13737 0.00000 0.00000 0.00140 0.00140 -3.13597 D31 3.13306 0.00003 0.00000 0.00598 0.00599 3.13905 D32 -0.00241 0.00002 0.00000 0.00425 0.00425 0.00184 D33 0.03002 -0.00003 0.00000 -0.00371 -0.00372 0.02630 D34 -3.13071 -0.00002 0.00000 -0.00151 -0.00152 -3.13223 D35 -3.11794 -0.00002 0.00000 -0.00192 -0.00192 -3.11986 D36 0.00452 0.00000 0.00000 0.00029 0.00028 0.00480 D37 0.87248 0.00043 0.00000 0.00385 0.00394 0.87642 D38 2.66951 0.00030 0.00000 -0.00009 -0.00003 2.66948 D39 -1.01827 0.00018 0.00000 -0.02565 -0.02536 -1.04363 D40 -1.30126 0.00022 0.00000 0.00410 0.00372 -1.29754 D41 0.49578 0.00008 0.00000 0.00016 -0.00025 0.49553 D42 3.09118 -0.00004 0.00000 -0.02540 -0.02559 3.06560 D43 3.05842 0.00016 0.00000 -0.00479 -0.00478 3.05364 D44 -1.42774 0.00003 0.00000 -0.00874 -0.00875 -1.43648 D45 1.16767 -0.00009 0.00000 -0.03430 -0.03408 1.13358 D46 -0.87479 0.00027 0.00000 0.00274 0.00261 -0.87217 D47 -2.67337 0.00015 0.00000 0.01228 0.01220 -2.66116 D48 1.04746 -0.00001 0.00000 -0.01522 -0.01551 1.03195 D49 1.29068 0.00012 0.00000 0.01291 0.01323 1.30391 D50 -0.50790 0.00000 0.00000 0.02245 0.02282 -0.48508 D51 -3.07025 -0.00016 0.00000 -0.00505 -0.00490 -3.07515 D52 -3.05416 0.00007 0.00000 -0.00012 -0.00011 -3.05426 D53 1.43045 -0.00005 0.00000 0.00942 0.00948 1.43993 D54 -1.13191 -0.00022 0.00000 -0.01808 -0.01823 -1.15014 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.158418 0.001800 NO RMS Displacement 0.025018 0.001200 NO Predicted change in Energy=-7.634385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787222 -0.715313 -0.455537 2 6 0 0.806628 0.743646 -0.419728 3 6 0 2.001212 1.398376 0.100146 4 6 0 3.073506 0.684015 0.518837 5 6 0 3.051527 -0.763676 0.488643 6 6 0 1.958754 -1.427077 0.039846 7 6 0 -0.380548 -1.374281 -0.741600 8 6 0 -0.342699 1.454778 -0.670582 9 1 0 2.000568 2.488085 0.122072 10 1 0 3.974684 1.170465 0.890697 11 1 0 3.936581 -1.292444 0.840960 12 1 0 1.923824 -2.516276 0.019125 13 1 0 -1.115832 -1.037766 -1.467091 14 1 0 -1.098053 1.165780 -1.394130 15 16 0 -1.603245 -0.004596 0.730358 16 8 0 -2.940462 0.017829 0.236579 17 8 0 -1.153150 -0.064418 2.079187 18 1 0 -0.425175 2.501352 -0.400158 19 1 0 -0.491173 -2.430597 -0.521869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459528 0.000000 3 C 2.500048 1.458071 0.000000 4 C 2.852126 2.454220 1.354780 0.000000 5 C 2.453750 2.852495 2.434863 1.448172 0.000000 6 C 1.457566 2.500128 2.826415 2.434916 1.354870 7 C 1.371043 2.449205 3.750859 4.213760 3.696684 8 C 2.456066 1.374623 2.468020 3.698547 4.217358 9 H 3.473846 2.182225 1.089930 2.136186 3.436981 10 H 3.940611 3.454846 2.138108 1.089511 2.180542 11 H 3.454338 3.941016 3.396317 2.180608 1.089516 12 H 2.181888 3.473876 3.916255 3.437055 2.136298 13 H 2.179181 2.822455 4.255230 4.945603 4.611604 14 H 2.823780 2.180703 3.448537 4.614482 4.948398 15 S 2.761485 2.773094 3.918878 4.731905 4.722449 16 O 3.861626 3.872756 5.132706 6.057334 6.047993 17 O 3.257842 3.276931 4.000796 4.567217 4.549516 18 H 3.438010 2.146451 2.711866 4.048214 4.851580 19 H 2.140301 3.430822 4.610848 4.846732 4.043573 6 7 8 9 10 6 C 0.000000 7 C 2.466937 0.000000 8 C 3.755859 2.830203 0.000000 9 H 3.916249 4.618823 2.680844 0.000000 10 H 3.396343 5.301714 4.599806 2.494803 0.000000 11 H 2.138156 4.598783 5.305113 4.307824 2.463706 12 H 1.089956 2.681974 4.624077 5.006009 4.307868 13 H 3.446084 1.086380 2.728541 4.966791 6.028996 14 H 4.257143 2.718919 1.085173 3.694430 5.563552 15 S 3.897190 2.353228 2.383564 4.423906 5.702610 16 O 5.111631 3.073754 3.104213 5.525311 7.041000 17 O 3.962284 3.204604 3.244382 4.504610 5.406674 18 H 4.616197 3.890901 1.084089 2.481357 4.774550 19 H 2.706421 1.084584 3.891053 5.551294 5.908203 11 12 13 14 15 11 H 0.000000 12 H 2.494869 0.000000 13 H 5.560471 3.692470 0.000000 14 H 6.032084 4.968558 2.204826 0.000000 15 S 5.688626 4.388007 2.476650 2.477589 0.000000 16 O 7.026793 5.489103 2.710360 2.715046 1.425647 17 O 5.380206 4.441084 3.677619 3.685153 1.423202 18 H 5.912545 5.556095 3.760414 1.795688 2.990934 19 H 4.770503 2.476333 1.795444 3.750076 2.947924 16 17 18 19 16 O 0.000000 17 O 2.568356 0.000000 18 H 3.591656 3.641466 0.000000 19 H 3.545285 3.578059 4.933892 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 0.651253 -0.709358 -0.658127 2 6 0 0.662745 0.749712 -0.623400 3 6 0 1.819053 1.409787 -0.029074 4 6 0 2.865043 0.700173 0.458555 5 6 0 2.850579 -0.747631 0.429250 6 6 0 1.791351 -1.415887 -0.087609 7 6 0 -0.493262 -1.373263 -1.017397 8 6 0 -0.470860 1.456012 -0.948467 9 1 0 1.812838 2.499513 -0.008917 10 1 0 3.738676 1.190628 0.886634 11 1 0 3.713258 -1.272473 0.838359 12 1 0 1.761986 -2.505240 -0.108845 13 1 0 -1.181833 -1.040569 -1.789023 14 1 0 -1.177193 1.163122 -1.718474 15 16 0 -1.812984 -0.006470 0.371088 16 8 0 -3.115893 0.010079 -0.207379 17 8 0 -1.450009 -0.062782 1.746072 18 1 0 -0.574495 2.502605 -0.685499 19 1 0 -0.613696 -2.429718 -0.803575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044768 0.6996453 0.6530757 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6135756135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 -0.035508 0.000123 0.004743 Ang= -4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.405568498246E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002745897 0.002128488 0.000651952 2 6 -0.000471976 0.001590014 -0.000520591 3 6 -0.000090094 -0.000045955 0.000214444 4 6 -0.000063685 -0.000025009 -0.000139998 5 6 -0.000119237 0.000032814 -0.000019276 6 6 0.000150677 -0.000016351 0.000202921 7 6 -0.002773594 -0.002925548 -0.000881581 8 6 0.001035006 -0.000973358 0.000647384 9 1 0.000001713 -0.000013531 0.000033604 10 1 -0.000013926 0.000013968 -0.000009961 11 1 -0.000017524 -0.000012699 0.000002641 12 1 0.000054107 0.000010618 -0.000062861 13 1 0.000175949 0.000428953 0.000138397 14 1 0.000114846 -0.000178976 -0.000177864 15 16 -0.000412319 0.000227266 -0.000223854 16 8 -0.000358033 0.000083372 0.000181072 17 8 0.000299155 0.000083040 0.000285265 18 1 0.000076008 -0.000085017 -0.000103105 19 1 -0.000332968 -0.000322090 -0.000218589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925548 RMS 0.000798771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647762 RMS 0.000417057 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05397 0.00383 0.00665 0.00695 0.01103 Eigenvalues --- 0.01191 0.01263 0.01791 0.01928 0.02265 Eigenvalues --- 0.02343 0.02667 0.02741 0.02798 0.02996 Eigenvalues --- 0.03261 0.03715 0.03861 0.04345 0.04673 Eigenvalues --- 0.04719 0.05030 0.05330 0.06331 0.10377 Eigenvalues --- 0.10840 0.10910 0.11394 0.11518 0.11680 Eigenvalues --- 0.15013 0.15394 0.16233 0.25738 0.25812 Eigenvalues --- 0.26246 0.26349 0.27087 0.27237 0.27709 Eigenvalues --- 0.28124 0.33026 0.39807 0.41124 0.49465 Eigenvalues --- 0.50000 0.51316 0.52748 0.53833 0.54315 Eigenvalues --- 0.71114 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59020 -0.57919 0.23248 -0.21984 0.18292 D22 A31 A22 A28 D10 1 -0.17817 0.15162 0.11570 0.11496 0.08725 RFO step: Lambda0=3.145066135D-07 Lambda=-1.10907205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01629797 RMS(Int)= 0.00015847 Iteration 2 RMS(Cart)= 0.00016548 RMS(Int)= 0.00003867 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75811 0.00023 0.00000 0.00053 0.00054 2.75865 R2 2.75440 0.00009 0.00000 -0.00044 -0.00044 2.75396 R3 2.59090 0.00365 0.00000 0.00471 0.00474 2.59564 R4 2.75535 -0.00011 0.00000 -0.00157 -0.00157 2.75378 R5 2.59766 -0.00125 0.00000 0.00047 0.00045 2.59811 R6 2.56016 -0.00011 0.00000 0.00031 0.00031 2.56047 R7 2.05967 -0.00001 0.00000 -0.00007 -0.00007 2.05960 R8 2.73665 -0.00003 0.00000 -0.00026 -0.00026 2.73639 R9 2.05888 -0.00001 0.00000 0.00004 0.00004 2.05892 R10 2.56033 -0.00013 0.00000 0.00006 0.00007 2.56040 R11 2.05889 -0.00001 0.00000 0.00004 0.00004 2.05892 R12 2.05972 -0.00001 0.00000 -0.00014 -0.00014 2.05958 R13 2.05296 -0.00008 0.00000 -0.00085 -0.00085 2.05211 R14 4.44696 0.00054 0.00000 0.03142 0.03139 4.47834 R15 2.04957 0.00030 0.00000 -0.00129 -0.00129 2.04828 R16 2.05068 0.00009 0.00000 0.00136 0.00136 2.05204 R17 4.50428 0.00019 0.00000 -0.03410 -0.03408 4.47020 R18 2.04863 -0.00011 0.00000 -0.00016 -0.00016 2.04848 R19 2.69408 0.00027 0.00000 -0.00010 -0.00010 2.69399 R20 2.68946 0.00036 0.00000 0.00135 0.00135 2.69081 A1 2.05908 -0.00002 0.00000 0.00012 0.00009 2.05917 A2 2.09081 -0.00016 0.00000 -0.00060 -0.00059 2.09022 A3 2.11859 0.00018 0.00000 0.00078 0.00079 2.11938 A4 2.05839 -0.00002 0.00000 0.00076 0.00077 2.05917 A5 2.09617 0.00003 0.00000 -0.00536 -0.00539 2.09077 A6 2.11505 -0.00003 0.00000 0.00364 0.00364 2.11869 A7 2.11985 -0.00002 0.00000 -0.00087 -0.00089 2.11896 A8 2.04388 0.00002 0.00000 0.00062 0.00063 2.04451 A9 2.11933 -0.00001 0.00000 0.00025 0.00026 2.11958 A10 2.10442 0.00007 0.00000 0.00039 0.00038 2.10480 A11 2.12319 -0.00006 0.00000 -0.00038 -0.00038 2.12281 A12 2.05557 -0.00001 0.00000 -0.00001 0.00000 2.05556 A13 2.10439 0.00005 0.00000 0.00040 0.00041 2.10479 A14 2.05566 -0.00001 0.00000 -0.00011 -0.00011 2.05556 A15 2.12313 -0.00004 0.00000 -0.00030 -0.00030 2.12282 A16 2.11970 -0.00006 0.00000 -0.00077 -0.00077 2.11893 A17 2.04403 0.00006 0.00000 0.00040 0.00040 2.04443 A18 2.11934 0.00001 0.00000 0.00036 0.00036 2.11970 A19 2.17357 -0.00049 0.00000 -0.00620 -0.00631 2.16726 A20 1.60309 -0.00054 0.00000 -0.00983 -0.00980 1.59329 A21 2.10913 0.00054 0.00000 0.00649 0.00649 2.11563 A22 1.45631 0.00001 0.00000 -0.01107 -0.01117 1.44514 A23 1.94759 0.00000 0.00000 0.00306 0.00310 1.95070 A24 1.96834 0.00025 0.00000 0.01010 0.01011 1.97845 A25 2.17231 0.00026 0.00000 -0.00635 -0.00651 2.16580 A26 1.58897 0.00059 0.00000 0.00528 0.00525 1.59422 A27 2.11474 -0.00046 0.00000 0.00107 0.00108 2.11582 A28 1.43106 -0.00021 0.00000 0.01744 0.01758 1.44864 A29 1.95030 0.00013 0.00000 0.00062 0.00064 1.95095 A30 1.98693 -0.00011 0.00000 -0.01025 -0.01027 1.97666 A31 1.28069 0.00019 0.00000 -0.00230 -0.00238 1.27831 A32 1.85445 -0.00011 0.00000 0.01605 0.01602 1.87047 A33 1.98672 0.00014 0.00000 -0.00498 -0.00509 1.98162 A34 1.85756 0.00024 0.00000 0.01536 0.01534 1.87289 A35 1.99931 -0.00034 0.00000 -0.02064 -0.02067 1.97864 A36 2.24664 -0.00002 0.00000 -0.00210 -0.00211 2.24452 D1 0.00795 -0.00007 0.00000 -0.00845 -0.00842 -0.00047 D2 -2.95944 0.00004 0.00000 -0.00273 -0.00272 -2.96216 D3 2.96864 -0.00007 0.00000 -0.00657 -0.00652 2.96212 D4 0.00125 0.00005 0.00000 -0.00085 -0.00081 0.00044 D5 -0.03031 0.00002 0.00000 0.00558 0.00556 -0.02476 D6 3.12752 0.00004 0.00000 0.00653 0.00653 3.13404 D7 -2.98797 0.00005 0.00000 0.00382 0.00377 -2.98420 D8 0.16986 0.00007 0.00000 0.00477 0.00474 0.17460 D9 0.65724 -0.00020 0.00000 -0.01709 -0.01705 0.64019 D10 -0.79677 0.00014 0.00000 0.00283 0.00284 -0.79393 D11 -2.85738 0.00001 0.00000 -0.00495 -0.00495 -2.86234 D12 -2.67157 -0.00022 0.00000 -0.01522 -0.01516 -2.68673 D13 2.15760 0.00012 0.00000 0.00470 0.00473 2.16233 D14 0.09699 0.00000 0.00000 -0.00308 -0.00306 0.09393 D15 0.01861 0.00010 0.00000 0.00674 0.00672 0.02532 D16 -3.14006 0.00007 0.00000 0.00689 0.00689 -3.13318 D17 2.98401 -0.00001 0.00000 0.00001 -0.00004 2.98398 D18 -0.17466 -0.00004 0.00000 0.00016 0.00013 -0.17452 D19 -0.63172 -0.00022 0.00000 -0.01217 -0.01212 -0.64384 D20 0.78195 -0.00009 0.00000 0.01326 0.01331 0.79526 D21 2.85737 0.00003 0.00000 0.00482 0.00483 2.86220 D22 2.68983 -0.00010 0.00000 -0.00594 -0.00588 2.68395 D23 -2.17969 0.00003 0.00000 0.01949 0.01955 -2.16014 D24 -0.10427 0.00015 0.00000 0.01105 0.01107 -0.09320 D25 -0.02388 -0.00006 0.00000 -0.00169 -0.00169 -0.02558 D26 3.12164 -0.00004 0.00000 -0.00043 -0.00042 3.12121 D27 3.13552 -0.00003 0.00000 -0.00185 -0.00187 3.13365 D28 -0.00214 0.00000 0.00000 -0.00059 -0.00060 -0.00275 D29 0.00123 0.00000 0.00000 -0.00157 -0.00155 -0.00032 D30 -3.13597 0.00001 0.00000 -0.00105 -0.00104 -3.13702 D31 3.13905 -0.00002 0.00000 -0.00278 -0.00277 3.13627 D32 0.00184 -0.00001 0.00000 -0.00226 -0.00227 -0.00042 D33 0.02630 0.00002 0.00000 -0.00049 -0.00050 0.02580 D34 -3.13223 -0.00001 0.00000 -0.00149 -0.00151 -3.13374 D35 -3.11986 0.00001 0.00000 -0.00103 -0.00102 -3.12088 D36 0.00480 -0.00002 0.00000 -0.00203 -0.00204 0.00276 D37 0.87642 -0.00052 0.00000 0.00550 0.00552 0.88194 D38 2.66948 -0.00020 0.00000 0.01753 0.01757 2.68705 D39 -1.04363 -0.00020 0.00000 0.02834 0.02837 -1.01527 D40 -1.29754 -0.00010 0.00000 0.01014 0.01008 -1.28745 D41 0.49553 0.00023 0.00000 0.02217 0.02213 0.51765 D42 3.06560 0.00023 0.00000 0.03299 0.03293 3.09852 D43 3.05364 -0.00011 0.00000 0.01095 0.01097 3.06460 D44 -1.43648 0.00021 0.00000 0.02299 0.02301 -1.41348 D45 1.13358 0.00021 0.00000 0.03380 0.03381 1.16739 D46 -0.87217 -0.00052 0.00000 -0.00886 -0.00890 -0.88107 D47 -2.66116 -0.00040 0.00000 -0.02180 -0.02184 -2.68301 D48 1.03195 -0.00024 0.00000 -0.01201 -0.01202 1.01993 D49 1.30391 -0.00034 0.00000 -0.01744 -0.01739 1.28652 D50 -0.48508 -0.00022 0.00000 -0.03037 -0.03033 -0.51541 D51 -3.07515 -0.00006 0.00000 -0.02059 -0.02051 -3.09566 D52 -3.05426 -0.00029 0.00000 -0.00960 -0.00960 -3.06387 D53 1.43993 -0.00016 0.00000 -0.02253 -0.02254 1.41738 D54 -1.15014 0.00000 0.00000 -0.01275 -0.01272 -1.16286 Item Value Threshold Converged? Maximum Force 0.003648 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.071632 0.001800 NO RMS Displacement 0.016303 0.001200 NO Predicted change in Energy=-5.607407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789456 -0.719713 -0.460350 2 6 0 0.805909 0.739500 -0.421811 3 6 0 1.993564 1.396087 0.109145 4 6 0 3.066537 0.683005 0.528802 5 6 0 3.050440 -0.764425 0.490123 6 6 0 1.962017 -1.430040 0.033981 7 6 0 -0.378892 -1.380949 -0.750824 8 6 0 -0.347911 1.442612 -0.675917 9 1 0 1.987961 2.485558 0.139038 10 1 0 3.963554 1.170809 0.908915 11 1 0 3.936331 -1.291632 0.842738 12 1 0 1.932094 -2.519141 0.005534 13 1 0 -1.116007 -1.030881 -1.467313 14 1 0 -1.090319 1.148516 -1.411786 15 16 0 -1.597174 0.009641 0.731801 16 8 0 -2.946496 0.034511 0.272418 17 8 0 -1.115244 -0.027053 2.071181 18 1 0 -0.438263 2.489505 -0.409603 19 1 0 -0.493390 -2.438029 -0.540315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459815 0.000000 3 C 2.500162 1.457239 0.000000 4 C 2.851515 2.453018 1.354942 0.000000 5 C 2.453049 2.851550 2.435148 1.448037 0.000000 6 C 1.457335 2.500247 2.827303 2.435113 1.354908 7 C 1.373552 2.451185 3.752336 4.215250 3.698699 8 C 2.452697 1.374859 2.470019 3.699568 4.216569 9 H 3.474110 2.181861 1.089895 2.136455 3.437225 10 H 3.940033 3.453633 2.138046 1.089531 2.180435 11 H 3.453687 3.940067 3.396519 2.180433 1.089535 12 H 2.181882 3.474141 3.917081 3.437223 2.136481 13 H 2.177519 2.814442 4.247920 4.941209 4.611056 14 H 2.815860 2.177849 3.447442 4.611077 4.941912 15 S 2.765715 2.763751 3.899145 4.716442 4.717828 16 O 3.881126 3.880658 5.126865 6.053333 6.053837 17 O 3.242886 3.239359 3.942030 4.513359 4.516236 18 H 3.436415 2.147238 2.716329 4.053106 4.854752 19 H 2.145856 3.434954 4.615971 4.853549 4.052343 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753912 2.824724 0.000000 9 H 3.917093 4.619927 2.684807 0.000000 10 H 3.396480 5.303116 4.601554 2.494844 0.000000 11 H 2.138028 4.600932 5.304445 4.307959 2.463481 12 H 1.089882 2.684812 4.621502 5.006791 4.307976 13 H 3.447817 1.085929 2.708218 4.957854 6.024602 14 H 4.249229 2.709464 1.085893 3.697099 5.561275 15 S 3.902239 2.369836 2.365530 4.397127 5.683429 16 O 5.127891 3.105340 3.103986 5.511287 7.031720 17 O 3.948176 3.215426 3.208623 4.435794 5.346019 18 H 4.617461 3.885919 1.084007 2.487485 4.780527 19 H 2.715673 1.083901 3.885734 5.555207 5.915093 11 12 13 14 15 11 H 0.000000 12 H 2.494926 0.000000 13 H 5.561515 3.697988 0.000000 14 H 6.025315 4.959384 2.180256 0.000000 15 S 5.685534 4.402037 2.479982 2.479699 0.000000 16 O 7.032584 5.512985 2.740878 2.742799 1.425595 17 O 5.350388 4.445635 3.678126 3.676091 1.423918 18 H 5.916285 5.556749 3.737807 1.796607 2.965738 19 H 4.780114 2.487469 1.796397 3.738863 2.971146 16 17 18 19 16 O 0.000000 17 O 2.567649 0.000000 18 H 3.575385 3.598007 0.000000 19 H 3.576551 3.608244 4.929575 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 0.656037 -0.733165 -0.643979 2 6 0 0.654508 0.726639 -0.649221 3 6 0 1.798703 1.413663 -0.064103 4 6 0 2.850113 0.726970 0.444679 5 6 0 2.851882 -0.721058 0.449441 6 6 0 1.802016 -1.413622 -0.054455 7 6 0 -0.484237 -1.417399 -0.987845 8 6 0 -0.488072 1.407306 -0.997707 9 1 0 1.779640 2.503384 -0.068039 10 1 0 3.715729 1.237141 0.866000 11 1 0 3.718924 -1.226325 0.873739 12 1 0 1.785532 -2.503375 -0.051350 13 1 0 -1.177642 -1.098195 -1.760205 14 1 0 -1.178684 1.082039 -1.769989 15 16 0 -1.809620 0.001528 0.370880 16 8 0 -3.126953 -0.004284 -0.174026 17 8 0 -1.414064 0.010966 1.738721 18 1 0 -0.606388 2.460481 -0.769903 19 1 0 -0.600756 -2.469062 -0.752748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053054 0.7018008 0.6553418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7638871582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.016178 -0.001442 -0.002179 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400384554615E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493653 0.000389196 0.000090030 2 6 -0.000254771 0.000407877 -0.000034655 3 6 -0.000023491 -0.000001125 -0.000021350 4 6 -0.000013553 -0.000024175 -0.000003724 5 6 -0.000011019 0.000026085 -0.000000960 6 6 0.000018175 -0.000000106 -0.000024095 7 6 -0.000605300 -0.000419633 -0.000108940 8 6 0.000390093 -0.000220911 0.000049555 9 1 0.000007036 -0.000005312 0.000005487 10 1 -0.000002902 0.000007707 -0.000010513 11 1 -0.000006854 -0.000007132 -0.000001375 12 1 0.000006892 0.000002761 0.000011699 13 1 0.000010694 -0.000031744 -0.000007362 14 1 -0.000027854 0.000019987 -0.000009248 15 16 0.000058319 -0.000044365 -0.000013079 16 8 -0.000039268 0.000029142 -0.000033809 17 8 -0.000050168 -0.000015096 0.000083954 18 1 0.000061928 -0.000043727 0.000020117 19 1 -0.000011609 -0.000069430 0.000008268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605300 RMS 0.000158396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663736 RMS 0.000084985 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05477 0.00568 0.00649 0.00669 0.01073 Eigenvalues --- 0.01179 0.01261 0.01794 0.01902 0.02258 Eigenvalues --- 0.02343 0.02666 0.02742 0.02807 0.02999 Eigenvalues --- 0.03271 0.03706 0.03840 0.04400 0.04643 Eigenvalues --- 0.04740 0.05031 0.05318 0.06410 0.10370 Eigenvalues --- 0.10876 0.10915 0.11397 0.11545 0.11698 Eigenvalues --- 0.15015 0.15392 0.16241 0.25741 0.25813 Eigenvalues --- 0.26257 0.26350 0.27105 0.27259 0.27710 Eigenvalues --- 0.28124 0.33170 0.40078 0.41488 0.49504 Eigenvalues --- 0.50002 0.51318 0.52941 0.53849 0.54338 Eigenvalues --- 0.71145 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.58769 -0.58172 0.23155 -0.22398 0.17979 D22 A31 A28 A22 D10 1 -0.17591 0.14998 0.11542 0.11361 0.08727 RFO step: Lambda0=2.002463518D-09 Lambda=-5.18641083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310879 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 0.00008 0.00000 0.00008 0.00008 2.75873 R2 2.75396 0.00000 0.00000 -0.00009 -0.00009 2.75387 R3 2.59564 0.00066 0.00000 0.00219 0.00219 2.59783 R4 2.75378 -0.00004 0.00000 0.00018 0.00018 2.75396 R5 2.59811 -0.00041 0.00000 -0.00143 -0.00143 2.59668 R6 2.56047 -0.00002 0.00000 -0.00009 -0.00009 2.56038 R7 2.05960 -0.00001 0.00000 0.00000 0.00000 2.05960 R8 2.73639 -0.00002 0.00000 -0.00007 -0.00007 2.73632 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 -0.00002 0.00000 -0.00001 -0.00001 2.56040 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R13 2.05211 -0.00001 0.00000 -0.00008 -0.00008 2.05203 R14 4.47834 0.00001 0.00000 -0.00596 -0.00596 4.47238 R15 2.04828 0.00007 0.00000 0.00030 0.00030 2.04858 R16 2.05204 0.00002 0.00000 -0.00003 -0.00003 2.05201 R17 4.47020 0.00010 0.00000 0.00732 0.00732 4.47752 R18 2.04848 -0.00004 0.00000 -0.00006 -0.00006 2.04841 R19 2.69399 0.00005 0.00000 0.00019 0.00019 2.69417 R20 2.69081 0.00006 0.00000 -0.00001 -0.00001 2.69080 A1 2.05917 -0.00001 0.00000 -0.00003 -0.00003 2.05914 A2 2.09022 -0.00001 0.00000 0.00096 0.00096 2.09118 A3 2.11938 0.00002 0.00000 -0.00103 -0.00103 2.11835 A4 2.05917 0.00000 0.00000 -0.00014 -0.00013 2.05903 A5 2.09077 0.00002 0.00000 0.00044 0.00044 2.09121 A6 2.11869 -0.00002 0.00000 -0.00011 -0.00011 2.11858 A7 2.11896 0.00000 0.00000 0.00011 0.00011 2.11907 A8 2.04451 0.00001 0.00000 -0.00001 -0.00001 2.04450 A9 2.11958 -0.00001 0.00000 -0.00010 -0.00010 2.11948 A10 2.10480 0.00001 0.00000 -0.00004 -0.00004 2.10477 A11 2.12281 -0.00002 0.00000 -0.00009 -0.00009 2.12272 A12 2.05556 0.00000 0.00000 0.00013 0.00013 2.05569 A13 2.10479 0.00001 0.00000 -0.00003 -0.00003 2.10476 A14 2.05556 0.00000 0.00000 0.00013 0.00013 2.05569 A15 2.12282 -0.00002 0.00000 -0.00010 -0.00010 2.12272 A16 2.11893 -0.00001 0.00000 0.00011 0.00011 2.11904 A17 2.04443 0.00001 0.00000 0.00013 0.00013 2.04456 A18 2.11970 -0.00001 0.00000 -0.00023 -0.00023 2.11946 A19 2.16726 -0.00009 0.00000 -0.00031 -0.00031 2.16695 A20 1.59329 -0.00011 0.00000 0.00164 0.00164 1.59493 A21 2.11563 0.00011 0.00000 -0.00063 -0.00063 2.11500 A22 1.44514 0.00005 0.00000 0.00205 0.00205 1.44719 A23 1.95070 -0.00002 0.00000 0.00002 0.00002 1.95072 A24 1.97845 0.00004 0.00000 -0.00109 -0.00109 1.97736 A25 2.16580 0.00007 0.00000 0.00143 0.00142 2.16722 A26 1.59422 0.00011 0.00000 -0.00032 -0.00032 1.59390 A27 2.11582 -0.00010 0.00000 -0.00055 -0.00055 2.11528 A28 1.44864 -0.00006 0.00000 -0.00337 -0.00336 1.44528 A29 1.95095 0.00002 0.00000 -0.00015 -0.00015 1.95080 A30 1.97666 0.00000 0.00000 0.00189 0.00189 1.97855 A31 1.27831 0.00004 0.00000 0.00079 0.00079 1.27909 A32 1.87047 -0.00005 0.00000 -0.00190 -0.00190 1.86857 A33 1.98162 0.00005 0.00000 0.00056 0.00055 1.98218 A34 1.87289 0.00002 0.00000 -0.00295 -0.00295 1.86994 A35 1.97864 -0.00003 0.00000 0.00373 0.00373 1.98238 A36 2.24452 -0.00002 0.00000 0.00000 0.00000 2.24452 D1 -0.00047 -0.00001 0.00000 0.00047 0.00047 -0.00001 D2 -2.96216 0.00000 0.00000 -0.00071 -0.00070 -2.96286 D3 2.96212 0.00000 0.00000 -0.00018 -0.00018 2.96194 D4 0.00044 0.00001 0.00000 -0.00136 -0.00135 -0.00092 D5 -0.02476 0.00000 0.00000 -0.00056 -0.00056 -0.02531 D6 3.13404 0.00000 0.00000 -0.00073 -0.00073 3.13331 D7 -2.98420 0.00000 0.00000 -0.00011 -0.00011 -2.98432 D8 0.17460 0.00000 0.00000 -0.00029 -0.00029 0.17431 D9 0.64019 0.00000 0.00000 0.00441 0.00441 0.64460 D10 -0.79393 0.00002 0.00000 0.00078 0.00078 -0.79315 D11 -2.86234 0.00000 0.00000 0.00119 0.00119 -2.86115 D12 -2.68673 0.00000 0.00000 0.00385 0.00385 -2.68288 D13 2.16233 0.00002 0.00000 0.00022 0.00023 2.16256 D14 0.09393 0.00000 0.00000 0.00063 0.00063 0.09456 D15 0.02532 0.00001 0.00000 -0.00006 -0.00006 0.02526 D16 -3.13318 0.00000 0.00000 -0.00026 -0.00026 -3.13344 D17 2.98398 0.00000 0.00000 0.00119 0.00119 2.98517 D18 -0.17452 0.00000 0.00000 0.00099 0.00099 -0.17353 D19 -0.64384 -0.00003 0.00000 0.00222 0.00222 -0.64162 D20 0.79526 -0.00004 0.00000 -0.00217 -0.00216 0.79310 D21 2.86220 0.00000 0.00000 -0.00027 -0.00027 2.86193 D22 2.68395 -0.00003 0.00000 0.00101 0.00101 2.68496 D23 -2.16014 -0.00003 0.00000 -0.00338 -0.00338 -2.16352 D24 -0.09320 0.00000 0.00000 -0.00148 -0.00148 -0.09468 D25 -0.02558 0.00000 0.00000 -0.00028 -0.00028 -0.02586 D26 3.12121 -0.00001 0.00000 -0.00049 -0.00049 3.12072 D27 3.13365 0.00000 0.00000 -0.00007 -0.00007 3.13358 D28 -0.00275 0.00000 0.00000 -0.00028 -0.00028 -0.00303 D29 -0.00032 0.00000 0.00000 0.00020 0.00020 -0.00012 D30 -3.13702 0.00000 0.00000 0.00016 0.00016 -3.13686 D31 3.13627 0.00000 0.00000 0.00040 0.00040 3.13667 D32 -0.00042 0.00000 0.00000 0.00036 0.00036 -0.00006 D33 0.02580 0.00000 0.00000 0.00023 0.00023 0.02603 D34 -3.13374 0.00000 0.00000 0.00042 0.00042 -3.13332 D35 -3.12088 0.00000 0.00000 0.00027 0.00027 -3.12061 D36 0.00276 0.00000 0.00000 0.00046 0.00046 0.00322 D37 0.88194 -0.00013 0.00000 -0.00259 -0.00258 0.87936 D38 2.68705 -0.00009 0.00000 -0.00511 -0.00511 2.68194 D39 -1.01527 -0.00011 0.00000 -0.00689 -0.00689 -1.02216 D40 -1.28745 -0.00006 0.00000 -0.00193 -0.00193 -1.28938 D41 0.51765 -0.00001 0.00000 -0.00445 -0.00445 0.51320 D42 3.09852 -0.00003 0.00000 -0.00624 -0.00624 3.09228 D43 3.06460 -0.00006 0.00000 -0.00277 -0.00277 3.06183 D44 -1.41348 -0.00001 0.00000 -0.00529 -0.00529 -1.41877 D45 1.16739 -0.00003 0.00000 -0.00708 -0.00708 1.16031 D46 -0.88107 -0.00010 0.00000 0.00120 0.00120 -0.87988 D47 -2.68301 -0.00005 0.00000 0.00234 0.00234 -2.68066 D48 1.01993 -0.00002 0.00000 0.00145 0.00146 1.02139 D49 1.28652 -0.00004 0.00000 0.00286 0.00286 1.28939 D50 -0.51541 0.00001 0.00000 0.00401 0.00401 -0.51140 D51 -3.09566 0.00004 0.00000 0.00312 0.00312 -3.09254 D52 -3.06387 -0.00004 0.00000 0.00136 0.00136 -3.06250 D53 1.41738 0.00001 0.00000 0.00251 0.00251 1.41990 D54 -1.16286 0.00004 0.00000 0.00162 0.00162 -1.16124 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.015673 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-2.590679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789195 -0.718461 -0.459277 2 6 0 0.806319 0.740796 -0.421089 3 6 0 1.995019 1.396861 0.108429 4 6 0 3.068081 0.683406 0.527072 5 6 0 3.051074 -0.763996 0.489101 6 6 0 1.961752 -1.429133 0.034422 7 6 0 -0.380176 -1.380985 -0.748181 8 6 0 -0.346236 1.444512 -0.675178 9 1 0 1.990143 2.486344 0.137900 10 1 0 3.965883 1.170982 0.905626 11 1 0 3.936969 -1.291693 0.840964 12 1 0 1.931203 -2.518252 0.006969 13 1 0 -1.116336 -1.033366 -1.466775 14 1 0 -1.090682 1.151153 -1.409253 15 16 0 -1.599210 0.007051 0.731175 16 8 0 -2.946471 0.033295 0.265549 17 8 0 -1.123538 -0.034091 2.072653 18 1 0 -0.435196 2.491418 -0.408580 19 1 0 -0.493624 -2.437962 -0.535769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459857 0.000000 3 C 2.500178 1.457333 0.000000 4 C 2.851568 2.453135 1.354896 0.000000 5 C 2.453079 2.851626 2.435049 1.448000 0.000000 6 C 1.457287 2.500222 2.827159 2.435054 1.354904 7 C 1.374712 2.452899 3.753900 4.216451 3.699327 8 C 2.452400 1.374103 2.469369 3.698952 4.216014 9 H 3.474144 2.181937 1.089893 2.136350 3.437096 10 H 3.940089 3.453705 2.137954 1.089533 2.180483 11 H 3.453651 3.940147 3.396483 2.180484 1.089532 12 H 2.181929 3.474189 3.916947 3.437094 2.136347 13 H 2.178363 2.817394 4.250623 4.942881 4.611434 14 H 2.816354 2.177952 3.447504 4.611231 4.942236 15 S 2.765505 2.766344 3.903571 4.720458 4.719985 16 O 3.878880 3.880137 5.128579 6.055235 6.054436 17 O 3.246164 3.247083 3.953631 4.524743 4.524134 18 H 3.435844 2.146204 2.715014 4.051827 4.853620 19 H 2.146662 3.436205 4.616730 4.853690 4.051840 6 7 8 9 10 6 C 0.000000 7 C 2.469699 0.000000 8 C 3.753422 2.826644 0.000000 9 H 3.916948 4.621665 2.684246 0.000000 10 H 3.396489 5.304323 4.600883 2.494620 0.000000 11 H 2.137962 4.601206 5.303899 4.307899 2.463694 12 H 1.089893 2.684418 4.621206 5.006656 4.307895 13 H 3.447441 1.085886 2.712850 4.961205 6.026308 14 H 4.249639 2.711745 1.085876 3.697012 5.561287 15 S 3.902377 2.366682 2.369402 4.402536 5.688183 16 O 5.126673 3.100598 3.104468 5.513973 7.034534 17 O 3.952158 3.213070 3.215749 4.448693 5.358765 18 H 4.616528 3.887655 1.083974 2.486149 4.779141 19 H 2.715092 1.084061 3.887771 5.556232 5.915175 11 12 13 14 15 11 H 0.000000 12 H 2.494613 0.000000 13 H 5.561320 3.696525 0.000000 14 H 6.025633 4.960041 2.185427 0.000000 15 S 5.687536 4.400619 2.479238 2.479718 0.000000 16 O 7.033380 5.510803 2.736441 2.738343 1.425696 17 O 5.357924 4.446296 3.677792 3.678255 1.423911 18 H 5.915160 5.556016 3.742703 1.796474 2.970866 19 H 4.779066 2.486120 1.796506 3.741818 2.967416 16 17 18 19 16 O 0.000000 17 O 2.567732 0.000000 18 H 3.578173 3.606734 0.000000 19 H 3.572909 3.602673 4.931366 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 0.655577 -0.728808 -0.646067 2 6 0 0.656555 0.731048 -0.644443 3 6 0 1.802702 1.413218 -0.057237 4 6 0 2.853379 0.722329 0.447234 5 6 0 2.852394 -0.725669 0.445530 6 6 0 1.800708 -1.413938 -0.060441 7 6 0 -0.486632 -1.411185 -0.991828 8 6 0 -0.483897 1.415457 -0.989571 9 1 0 1.785746 2.502979 -0.056194 10 1 0 3.720485 1.229089 0.869613 11 1 0 3.718834 -1.234603 0.866657 12 1 0 1.782180 -2.503673 -0.061740 13 1 0 -1.178475 -1.089818 -1.764631 14 1 0 -1.177016 1.095607 -1.761846 15 16 0 -1.810863 0.000052 0.370524 16 8 0 -3.125719 -0.000205 -0.180620 17 8 0 -1.421728 -0.002186 1.740229 18 1 0 -0.599550 2.467681 -0.756231 19 1 0 -0.603549 -2.463682 -0.759946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052579 0.7011096 0.6546103 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7087211335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002776 0.000324 0.000428 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400205551080E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306940 -0.000177645 -0.000032914 2 6 0.000083116 -0.000130370 -0.000024773 3 6 -0.000007932 0.000008221 0.000004483 4 6 0.000011414 -0.000018299 -0.000007225 5 6 0.000017167 0.000024119 0.000005396 6 6 -0.000047120 0.000001316 -0.000009463 7 6 0.000332791 0.000156048 0.000067769 8 6 -0.000137328 0.000052157 -0.000010724 9 1 -0.000000855 -0.000000059 -0.000000283 10 1 0.000000361 -0.000002251 0.000002208 11 1 0.000000698 0.000001745 0.000003031 12 1 -0.000000344 0.000000225 -0.000005776 13 1 0.000014277 0.000031069 0.000011931 14 1 0.000010822 -0.000008476 0.000003220 15 16 0.000042654 -0.000003471 -0.000045378 16 8 -0.000009979 0.000017412 0.000014946 17 8 -0.000014109 0.000003425 0.000012161 18 1 -0.000005748 0.000013608 0.000011660 19 1 0.000017054 0.000031225 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332791 RMS 0.000075476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372303 RMS 0.000040536 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05232 0.00262 0.00653 0.00672 0.01013 Eigenvalues --- 0.01169 0.01222 0.01661 0.01920 0.02212 Eigenvalues --- 0.02317 0.02674 0.02743 0.02877 0.03006 Eigenvalues --- 0.03380 0.03679 0.03849 0.04309 0.04657 Eigenvalues --- 0.04894 0.05051 0.05322 0.06435 0.10362 Eigenvalues --- 0.10903 0.10968 0.11399 0.11601 0.11711 Eigenvalues --- 0.15024 0.15392 0.16285 0.25745 0.25814 Eigenvalues --- 0.26271 0.26350 0.27132 0.27288 0.27711 Eigenvalues --- 0.28124 0.33256 0.40373 0.42442 0.49859 Eigenvalues --- 0.50093 0.51326 0.53348 0.53983 0.54483 Eigenvalues --- 0.71183 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.59005 -0.57673 -0.22958 0.22211 -0.17972 D12 A31 A22 A28 D20 1 0.17551 0.14720 0.11409 0.10470 -0.08948 RFO step: Lambda0=3.117913462D-10 Lambda=-7.26637705D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110370 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00003 0.00000 -0.00009 -0.00009 2.75864 R2 2.75387 -0.00003 0.00000 0.00007 0.00007 2.75394 R3 2.59783 -0.00037 0.00000 -0.00112 -0.00112 2.59671 R4 2.75396 0.00000 0.00000 -0.00004 -0.00004 2.75392 R5 2.59668 0.00010 0.00000 0.00035 0.00035 2.59703 R6 2.56038 0.00001 0.00000 0.00004 0.00004 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 -0.00002 0.00000 -0.00004 -0.00004 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00002 0.00000 0.00003 0.00003 2.56043 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 -0.00001 0.00000 0.00004 0.00004 2.05207 R14 4.47238 0.00000 0.00000 0.00184 0.00184 4.47422 R15 2.04858 -0.00003 0.00000 -0.00006 -0.00006 2.04852 R16 2.05201 -0.00001 0.00000 0.00005 0.00005 2.05206 R17 4.47752 -0.00005 0.00000 -0.00241 -0.00241 4.47511 R18 2.04841 0.00002 0.00000 0.00003 0.00003 2.04845 R19 2.69417 0.00000 0.00000 0.00008 0.00008 2.69426 R20 2.69080 0.00001 0.00000 0.00004 0.00004 2.69084 A1 2.05914 0.00000 0.00000 -0.00008 -0.00008 2.05906 A2 2.09118 0.00003 0.00000 0.00008 0.00008 2.09126 A3 2.11835 -0.00002 0.00000 0.00007 0.00007 2.11842 A4 2.05903 0.00001 0.00000 0.00008 0.00008 2.05911 A5 2.09121 -0.00001 0.00000 -0.00005 -0.00005 2.09116 A6 2.11858 0.00000 0.00000 -0.00015 -0.00015 2.11843 A7 2.11907 -0.00001 0.00000 -0.00001 -0.00001 2.11906 A8 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10477 -0.00001 0.00000 -0.00003 -0.00003 2.10474 A11 2.12272 0.00001 0.00000 0.00002 0.00002 2.12274 A12 2.05569 0.00000 0.00000 0.00001 0.00001 2.05570 A13 2.10476 0.00000 0.00000 -0.00001 -0.00001 2.10475 A14 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11904 0.00000 0.00000 0.00004 0.00004 2.11908 A17 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04453 A18 2.11946 0.00000 0.00000 -0.00002 -0.00002 2.11944 A19 2.16695 0.00001 0.00000 0.00013 0.00013 2.16708 A20 1.59493 0.00005 0.00000 -0.00006 -0.00006 1.59487 A21 2.11500 -0.00003 0.00000 0.00002 0.00002 2.11502 A22 1.44719 -0.00002 0.00000 -0.00145 -0.00145 1.44574 A23 1.95072 0.00002 0.00000 0.00000 0.00000 1.95072 A24 1.97736 -0.00002 0.00000 0.00105 0.00105 1.97842 A25 2.16722 -0.00003 0.00000 -0.00054 -0.00054 2.16668 A26 1.59390 -0.00003 0.00000 0.00043 0.00043 1.59433 A27 2.11528 0.00003 0.00000 0.00002 0.00002 2.11530 A28 1.44528 0.00002 0.00000 0.00066 0.00066 1.44594 A29 1.95080 0.00000 0.00000 0.00028 0.00028 1.95107 A30 1.97855 0.00000 0.00000 -0.00055 -0.00055 1.97801 A31 1.27909 -0.00003 0.00000 -0.00002 -0.00002 1.27907 A32 1.86857 0.00004 0.00000 0.00033 0.00033 1.86890 A33 1.98218 -0.00001 0.00000 0.00093 0.00093 1.98311 A34 1.86994 -0.00002 0.00000 -0.00121 -0.00121 1.86873 A35 1.98238 0.00004 0.00000 0.00060 0.00060 1.98298 A36 2.24452 -0.00002 0.00000 -0.00044 -0.00044 2.24408 D1 -0.00001 0.00000 0.00000 -0.00134 -0.00134 -0.00135 D2 -2.96286 0.00000 0.00000 -0.00056 -0.00056 -2.96342 D3 2.96194 0.00001 0.00000 -0.00091 -0.00091 2.96103 D4 -0.00092 0.00001 0.00000 -0.00013 -0.00013 -0.00105 D5 -0.02531 0.00000 0.00000 0.00071 0.00071 -0.02460 D6 3.13331 0.00000 0.00000 0.00090 0.00090 3.13421 D7 -2.98432 -0.00001 0.00000 0.00027 0.00027 -2.98404 D8 0.17431 -0.00001 0.00000 0.00046 0.00046 0.17476 D9 0.64460 -0.00001 0.00000 -0.00108 -0.00108 0.64352 D10 -0.79315 -0.00001 0.00000 0.00072 0.00072 -0.79243 D11 -2.86115 -0.00001 0.00000 -0.00054 -0.00054 -2.86168 D12 -2.68288 0.00000 0.00000 -0.00065 -0.00065 -2.68353 D13 2.16256 0.00000 0.00000 0.00115 0.00115 2.16371 D14 0.09456 0.00000 0.00000 -0.00011 -0.00011 0.09445 D15 0.02526 0.00000 0.00000 0.00127 0.00127 0.02653 D16 -3.13344 0.00000 0.00000 0.00130 0.00130 -3.13214 D17 2.98517 0.00000 0.00000 0.00049 0.00049 2.98566 D18 -0.17353 0.00000 0.00000 0.00052 0.00052 -0.17302 D19 -0.64162 0.00001 0.00000 -0.00072 -0.00072 -0.64233 D20 0.79310 0.00001 0.00000 0.00042 0.00042 0.79351 D21 2.86193 0.00000 0.00000 0.00006 0.00006 2.86199 D22 2.68496 0.00001 0.00000 0.00007 0.00007 2.68502 D23 -2.16352 0.00001 0.00000 0.00120 0.00120 -2.16232 D24 -0.09468 0.00000 0.00000 0.00084 0.00084 -0.09384 D25 -0.02586 0.00000 0.00000 -0.00050 -0.00050 -0.02636 D26 3.12072 0.00000 0.00000 -0.00016 -0.00016 3.12057 D27 3.13358 0.00000 0.00000 -0.00053 -0.00053 3.13305 D28 -0.00303 0.00000 0.00000 -0.00018 -0.00018 -0.00321 D29 -0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00031 D30 -3.13686 0.00000 0.00000 -0.00006 -0.00006 -3.13692 D31 3.13667 0.00000 0.00000 -0.00053 -0.00053 3.13615 D32 -0.00006 0.00000 0.00000 -0.00040 -0.00040 -0.00046 D33 0.02603 0.00000 0.00000 0.00007 0.00007 0.02610 D34 -3.13332 -0.00001 0.00000 -0.00012 -0.00012 -3.13344 D35 -3.12061 0.00000 0.00000 -0.00006 -0.00006 -3.12067 D36 0.00322 0.00000 0.00000 -0.00025 -0.00025 0.00297 D37 0.87936 0.00004 0.00000 -0.00008 -0.00008 0.87928 D38 2.68194 0.00001 0.00000 -0.00147 -0.00147 2.68047 D39 -1.02216 0.00001 0.00000 -0.00058 -0.00058 -1.02274 D40 -1.28938 0.00004 0.00000 -0.00031 -0.00031 -1.28969 D41 0.51320 0.00000 0.00000 -0.00169 -0.00169 0.51151 D42 3.09228 0.00001 0.00000 -0.00081 -0.00081 3.09148 D43 3.06183 0.00003 0.00000 0.00026 0.00026 3.06209 D44 -1.41877 -0.00001 0.00000 -0.00113 -0.00113 -1.41990 D45 1.16031 0.00000 0.00000 -0.00024 -0.00024 1.16007 D46 -0.87988 0.00005 0.00000 0.00031 0.00031 -0.87956 D47 -2.68066 0.00001 0.00000 -0.00033 -0.00033 -2.68099 D48 1.02139 0.00003 0.00000 0.00124 0.00124 1.02262 D49 1.28939 0.00002 0.00000 -0.00033 -0.00033 1.28906 D50 -0.51140 -0.00002 0.00000 -0.00097 -0.00097 -0.51237 D51 -3.09254 0.00000 0.00000 0.00060 0.00060 -3.09194 D52 -3.06250 0.00003 0.00000 0.00023 0.00023 -3.06227 D53 1.41990 -0.00001 0.00000 -0.00041 -0.00041 1.41949 D54 -1.16124 0.00001 0.00000 0.00116 0.00116 -1.16008 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005095 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-3.631412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789246 -0.718992 -0.459266 2 6 0 0.806230 0.740221 -0.421139 3 6 0 1.994462 1.396497 0.109114 4 6 0 3.067929 0.683272 0.527176 5 6 0 3.051523 -0.764092 0.488378 6 6 0 1.962299 -1.429428 0.033702 7 6 0 -0.379573 -1.381457 -0.747725 8 6 0 -0.346615 1.443845 -0.675168 9 1 0 1.988922 2.485948 0.139659 10 1 0 3.965465 1.171007 0.906153 11 1 0 3.937723 -1.291620 0.839730 12 1 0 1.932258 -2.518541 0.005534 13 1 0 -1.116518 -1.033626 -1.465446 14 1 0 -1.090490 1.150203 -1.409750 15 16 0 -1.599191 0.008169 0.731210 16 8 0 -2.946154 0.035991 0.264676 17 8 0 -1.125022 -0.031778 2.073279 18 1 0 -0.435707 2.490781 -0.408667 19 1 0 -0.492620 -2.438519 -0.535694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459809 0.000000 3 C 2.500179 1.457313 0.000000 4 C 2.851632 2.453125 1.354916 0.000000 5 C 2.453153 2.851582 2.435029 1.447977 0.000000 6 C 1.457323 2.500150 2.827114 2.435043 1.354921 7 C 1.374120 2.452407 3.753297 4.215892 3.698852 8 C 2.452479 1.374289 2.469409 3.699082 4.216179 9 H 3.474129 2.181930 1.089893 2.136367 3.437075 10 H 3.940156 3.453700 2.137983 1.089532 2.180467 11 H 3.453723 3.940103 3.396475 2.180466 1.089534 12 H 2.181947 3.474121 3.916903 3.437073 2.136349 13 H 2.177918 2.816748 4.250051 4.942456 4.611143 14 H 2.816153 2.177840 3.447395 4.611090 4.942033 15 S 2.765977 2.765838 3.902410 4.720106 4.720646 16 O 3.879085 3.879003 5.126876 6.054508 6.054941 17 O 3.248148 3.247743 3.953365 4.525766 4.526778 18 H 3.435944 2.146398 2.715009 4.051957 4.853830 19 H 2.146112 3.435771 4.616135 4.853121 4.051343 6 7 8 9 10 6 C 0.000000 7 C 2.469270 0.000000 8 C 3.753568 2.826425 0.000000 9 H 3.916899 4.621043 2.684149 0.000000 10 H 3.396484 5.303748 4.600984 2.494655 0.000000 11 H 2.137983 4.600774 5.304077 4.307893 2.463679 12 H 1.089892 2.684198 4.621376 5.006607 4.307879 13 H 3.447204 1.085908 2.712038 4.960597 6.025898 14 H 4.249420 2.711639 1.085904 3.696980 5.561162 15 S 3.903514 2.367653 2.368124 4.400441 5.687548 16 O 5.127740 3.101847 3.102090 5.511161 7.033508 17 O 3.955357 3.214870 3.215173 4.446850 5.359285 18 H 4.616726 3.887460 1.083991 2.485862 4.779212 19 H 2.714610 1.084028 3.887611 5.555586 5.914569 11 12 13 14 15 11 H 0.000000 12 H 2.494616 0.000000 13 H 5.561092 3.696456 0.000000 14 H 6.025412 4.959810 2.184695 0.000000 15 S 5.688466 4.402500 2.478630 2.479260 0.000000 16 O 7.034273 5.512866 2.735868 2.736542 1.425740 17 O 5.360991 4.450451 3.677818 3.678283 1.423932 18 H 5.915399 5.556270 3.741889 1.796680 2.969239 19 H 4.778610 2.485833 1.796500 3.741704 2.969146 16 17 18 19 16 O 0.000000 17 O 2.567520 0.000000 18 H 3.575154 3.605345 0.000000 19 H 3.575419 3.605423 4.931265 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 0.656262 -0.730463 -0.644613 2 6 0 0.656067 0.729346 -0.645732 3 6 0 1.801170 1.413631 -0.059000 4 6 0 2.852741 0.724632 0.446251 5 6 0 2.853437 -0.723344 0.446410 6 6 0 1.802377 -1.413483 -0.058358 7 6 0 -0.484915 -1.414206 -0.988728 8 6 0 -0.485139 1.412217 -0.992149 9 1 0 1.782710 2.503367 -0.058923 10 1 0 3.719163 1.232948 0.868163 11 1 0 3.720544 -1.230731 0.868036 12 1 0 1.785175 -2.503239 -0.058343 13 1 0 -1.177773 -1.094522 -1.761351 14 1 0 -1.177369 1.090171 -1.764348 15 16 0 -1.810819 0.000153 0.370443 16 8 0 -3.125295 -0.000491 -0.181722 17 8 0 -1.423329 0.001893 1.740637 18 1 0 -0.601682 2.464812 -0.760851 19 1 0 -0.600677 -2.466451 -0.755279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052969 0.7010462 0.6545724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7083574357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001023 0.000068 -0.000231 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400190844454E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168231 0.000067722 0.000056206 2 6 -0.000028640 0.000045485 0.000037533 3 6 0.000019800 -0.000000077 -0.000019941 4 6 -0.000015814 0.000008261 0.000013806 5 6 -0.000009686 -0.000011182 -0.000009906 6 6 0.000026010 0.000003396 0.000012633 7 6 -0.000137800 -0.000113531 -0.000094563 8 6 0.000014890 -0.000031853 -0.000004172 9 1 0.000005541 0.000000550 -0.000011409 10 1 0.000000809 0.000000101 -0.000002007 11 1 0.000000515 0.000000494 -0.000001636 12 1 -0.000003733 0.000000431 0.000003477 13 1 -0.000000255 0.000004348 -0.000006233 14 1 -0.000000559 0.000020707 -0.000007809 15 16 -0.000028099 0.000019352 0.000022517 16 8 -0.000000884 -0.000004521 0.000005347 17 8 0.000016382 -0.000003059 -0.000012068 18 1 -0.000007399 -0.000003246 0.000006165 19 1 -0.000019310 -0.000003377 0.000012061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168231 RMS 0.000039382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190231 RMS 0.000020514 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05227 0.00294 0.00625 0.00661 0.00982 Eigenvalues --- 0.01124 0.01248 0.01789 0.01947 0.02257 Eigenvalues --- 0.02356 0.02686 0.02736 0.02811 0.03002 Eigenvalues --- 0.03344 0.03658 0.03836 0.04305 0.04691 Eigenvalues --- 0.04930 0.05054 0.05321 0.06467 0.10350 Eigenvalues --- 0.10903 0.10988 0.11398 0.11633 0.11712 Eigenvalues --- 0.15028 0.15392 0.16306 0.25748 0.25815 Eigenvalues --- 0.26279 0.26349 0.27158 0.27308 0.27711 Eigenvalues --- 0.28124 0.33278 0.40548 0.43147 0.49923 Eigenvalues --- 0.50257 0.51338 0.53573 0.54091 0.54770 Eigenvalues --- 0.71211 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.59676 -0.56824 -0.23174 0.22386 -0.17658 D12 A31 A22 A28 D20 1 0.17112 0.14632 0.11221 0.10913 -0.08453 RFO step: Lambda0=3.281610261D-10 Lambda=-3.21421631D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087539 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75864 0.00002 0.00000 0.00003 0.00003 2.75867 R2 2.75394 0.00001 0.00000 -0.00005 -0.00005 2.75390 R3 2.59671 0.00019 0.00000 0.00027 0.00027 2.59698 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R6 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 -0.00001 0.00000 -0.00001 -0.00001 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05207 0.00001 0.00000 -0.00002 -0.00002 2.05205 R14 4.47422 0.00003 0.00000 0.00030 0.00030 4.47451 R15 2.04852 0.00001 0.00000 -0.00004 -0.00004 2.04848 R16 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R17 4.47511 0.00001 0.00000 0.00007 0.00007 4.47517 R18 2.04845 0.00000 0.00000 0.00002 0.00002 2.04846 R19 2.69426 0.00000 0.00000 -0.00005 -0.00005 2.69421 R20 2.69084 -0.00001 0.00000 0.00000 0.00000 2.69084 A1 2.05906 0.00000 0.00000 0.00005 0.00005 2.05911 A2 2.09126 -0.00002 0.00000 -0.00012 -0.00012 2.09114 A3 2.11842 0.00002 0.00000 0.00009 0.00009 2.11852 A4 2.05911 -0.00001 0.00000 -0.00003 -0.00003 2.05909 A5 2.09116 0.00002 0.00000 0.00002 0.00002 2.09118 A6 2.11843 -0.00001 0.00000 0.00006 0.00006 2.11849 A7 2.11906 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10474 0.00001 0.00000 0.00002 0.00002 2.10476 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A12 2.05570 0.00000 0.00000 -0.00002 -0.00002 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11944 0.00000 0.00000 0.00004 0.00004 2.11949 A19 2.16708 0.00000 0.00000 -0.00022 -0.00022 2.16686 A20 1.59487 -0.00003 0.00000 -0.00039 -0.00039 1.59448 A21 2.11502 0.00001 0.00000 0.00022 0.00022 2.11524 A22 1.44574 0.00001 0.00000 0.00046 0.00046 1.44620 A23 1.95072 0.00000 0.00000 0.00016 0.00016 1.95088 A24 1.97842 0.00000 0.00000 -0.00057 -0.00057 1.97784 A25 2.16668 0.00002 0.00000 0.00023 0.00023 2.16691 A26 1.59433 0.00001 0.00000 0.00001 0.00001 1.59435 A27 2.11530 -0.00002 0.00000 -0.00010 -0.00010 2.11520 A28 1.44594 0.00000 0.00000 0.00000 0.00000 1.44595 A29 1.95107 -0.00001 0.00000 -0.00011 -0.00011 1.95096 A30 1.97801 0.00000 0.00000 0.00000 0.00000 1.97800 A31 1.27907 0.00002 0.00000 -0.00008 -0.00008 1.27900 A32 1.86890 -0.00001 0.00000 0.00010 0.00010 1.86900 A33 1.98311 -0.00001 0.00000 -0.00065 -0.00065 1.98246 A34 1.86873 0.00000 0.00000 0.00099 0.00099 1.86972 A35 1.98298 -0.00001 0.00000 -0.00063 -0.00063 1.98235 A36 2.24408 0.00001 0.00000 0.00017 0.00017 2.24425 D1 -0.00135 0.00001 0.00000 0.00132 0.00132 -0.00003 D2 -2.96342 0.00001 0.00000 0.00093 0.00093 -2.96249 D3 2.96103 0.00001 0.00000 0.00147 0.00147 2.96249 D4 -0.00105 0.00001 0.00000 0.00108 0.00108 0.00003 D5 -0.02460 -0.00001 0.00000 -0.00078 -0.00078 -0.02538 D6 3.13421 -0.00001 0.00000 -0.00084 -0.00084 3.13337 D7 -2.98404 0.00000 0.00000 -0.00090 -0.00090 -2.98495 D8 0.17476 0.00000 0.00000 -0.00096 -0.00096 0.17380 D9 0.64352 0.00000 0.00000 -0.00057 -0.00057 0.64295 D10 -0.79243 0.00000 0.00000 -0.00087 -0.00087 -0.79330 D11 -2.86168 0.00002 0.00000 0.00002 0.00002 -2.86166 D12 -2.68353 0.00000 0.00000 -0.00042 -0.00042 -2.68395 D13 2.16371 0.00000 0.00000 -0.00073 -0.00073 2.16298 D14 0.09445 0.00002 0.00000 0.00017 0.00017 0.09462 D15 0.02653 -0.00001 0.00000 -0.00111 -0.00111 0.02542 D16 -3.13214 -0.00001 0.00000 -0.00115 -0.00115 -3.13329 D17 2.98566 -0.00001 0.00000 -0.00072 -0.00072 2.98493 D18 -0.17302 -0.00001 0.00000 -0.00076 -0.00076 -0.17378 D19 -0.64233 -0.00001 0.00000 -0.00040 -0.00040 -0.64274 D20 0.79351 -0.00001 0.00000 -0.00041 -0.00041 0.79311 D21 2.86199 -0.00001 0.00000 -0.00043 -0.00043 2.86156 D22 2.68502 -0.00001 0.00000 -0.00080 -0.00080 2.68423 D23 -2.16232 -0.00001 0.00000 -0.00080 -0.00080 -2.16311 D24 -0.09384 -0.00001 0.00000 -0.00083 -0.00083 -0.09466 D25 -0.02636 0.00001 0.00000 0.00030 0.00030 -0.02606 D26 3.12057 0.00000 0.00000 0.00008 0.00008 3.12065 D27 3.13305 0.00001 0.00000 0.00034 0.00034 3.13339 D28 -0.00321 0.00000 0.00000 0.00012 0.00012 -0.00309 D29 -0.00031 0.00000 0.00000 0.00030 0.00030 -0.00001 D30 -3.13692 0.00000 0.00000 0.00023 0.00023 -3.13669 D31 3.13615 0.00000 0.00000 0.00052 0.00052 3.13666 D32 -0.00046 0.00000 0.00000 0.00044 0.00044 -0.00002 D33 0.02610 0.00000 0.00000 -0.00005 -0.00005 0.02606 D34 -3.13344 0.00000 0.00000 0.00002 0.00002 -3.13343 D35 -3.12067 0.00000 0.00000 0.00003 0.00003 -3.12064 D36 0.00297 0.00000 0.00000 0.00010 0.00010 0.00306 D37 0.87928 0.00000 0.00000 0.00044 0.00044 0.87971 D38 2.68047 0.00001 0.00000 0.00146 0.00146 2.68193 D39 -1.02274 0.00000 0.00000 0.00105 0.00105 -1.02169 D40 -1.28969 0.00000 0.00000 0.00063 0.00063 -1.28906 D41 0.51151 0.00001 0.00000 0.00165 0.00165 0.51316 D42 3.09148 0.00000 0.00000 0.00124 0.00124 3.09272 D43 3.06209 0.00000 0.00000 0.00029 0.00029 3.06238 D44 -1.41990 0.00001 0.00000 0.00131 0.00131 -1.41858 D45 1.16007 0.00000 0.00000 0.00090 0.00090 1.16097 D46 -0.87956 -0.00002 0.00000 -0.00011 -0.00011 -0.87968 D47 -2.68099 -0.00002 0.00000 0.00004 0.00004 -2.68096 D48 1.02262 -0.00002 0.00000 -0.00075 -0.00075 1.02187 D49 1.28906 0.00000 0.00000 0.00012 0.00012 1.28917 D50 -0.51237 0.00000 0.00000 0.00027 0.00027 -0.51210 D51 -3.09194 0.00000 0.00000 -0.00052 -0.00052 -3.09246 D52 -3.06227 -0.00001 0.00000 -0.00001 -0.00001 -3.06227 D53 1.41949 0.00000 0.00000 0.00014 0.00014 1.41963 D54 -1.16008 -0.00001 0.00000 -0.00064 -0.00064 -1.16072 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003200 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-1.605479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789231 -0.718867 -0.459202 2 6 0 0.806190 0.740361 -0.421070 3 6 0 1.994755 1.396635 0.108419 4 6 0 3.067999 0.683353 0.526949 5 6 0 3.051177 -0.764034 0.489098 6 6 0 1.961905 -1.429351 0.034526 7 6 0 -0.379552 -1.381257 -0.748653 8 6 0 -0.346713 1.443980 -0.674782 9 1 0 1.989661 2.486114 0.137966 10 1 0 3.965760 1.171064 0.905426 11 1 0 3.937146 -1.291579 0.841006 12 1 0 1.931506 -2.518473 0.007063 13 1 0 -1.115971 -1.032878 -1.466634 14 1 0 -1.090735 1.150745 -1.409355 15 16 0 -1.599146 0.007708 0.731175 16 8 0 -2.946469 0.034663 0.265717 17 8 0 -1.123669 -0.032842 2.072761 18 1 0 -0.435779 2.490817 -0.407842 19 1 0 -0.493127 -2.438279 -0.536810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459824 0.000000 3 C 2.500166 1.457306 0.000000 4 C 2.851578 2.453114 1.354914 0.000000 5 C 2.453103 2.851592 2.435043 1.447979 0.000000 6 C 1.457299 2.500179 2.827143 2.435045 1.354916 7 C 1.374262 2.452459 3.753478 4.216086 3.699040 8 C 2.452499 1.374277 2.469437 3.699050 4.216112 9 H 3.474126 2.181922 1.089892 2.136368 3.437088 10 H 3.940100 3.453691 2.137981 1.089533 2.180458 11 H 3.453681 3.940114 3.396478 2.180460 1.089534 12 H 2.181920 3.474137 3.916930 3.437089 2.136370 13 H 2.177915 2.816431 4.249699 4.942208 4.611105 14 H 2.816471 2.177945 3.447368 4.611160 4.942260 15 S 2.765728 2.765879 3.902956 4.720217 4.720137 16 O 3.879274 3.879708 5.127905 6.054987 6.054715 17 O 3.246637 3.246751 3.953052 4.524661 4.524596 18 H 3.435892 2.146336 2.715005 4.051817 4.853598 19 H 2.146356 3.435894 4.616540 4.853636 4.051873 6 7 8 9 10 6 C 0.000000 7 C 2.469434 0.000000 8 C 3.753514 2.826394 0.000000 9 H 3.916930 4.621237 2.684260 0.000000 10 H 3.396478 5.303967 4.600975 2.494658 0.000000 11 H 2.137983 4.600972 5.303994 4.307892 2.463652 12 H 1.089892 2.684279 4.621280 5.006636 4.307891 13 H 3.447316 1.085899 2.711754 4.960141 6.025614 14 H 4.249741 2.711705 1.085887 3.696789 5.561183 15 S 3.902761 2.367810 2.368159 4.401583 5.687876 16 O 5.127272 3.102070 3.103134 5.512832 7.034170 17 O 3.952899 3.214392 3.214601 4.447629 5.358578 18 H 4.616524 3.887451 1.084000 2.486099 4.779117 19 H 2.715058 1.084007 3.887468 5.556007 5.915157 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 5.561126 3.696740 0.000000 14 H 6.025666 4.960175 2.184520 0.000000 15 S 5.687771 4.401298 2.479242 2.479291 0.000000 16 O 7.033778 5.511809 2.737043 2.737746 1.425713 17 O 5.358497 4.447422 3.677968 3.677920 1.423930 18 H 5.915117 5.556002 3.741674 1.796604 2.969277 19 H 4.779186 2.486176 1.796569 3.741599 2.968824 16 17 18 19 16 O 0.000000 17 O 2.567599 0.000000 18 H 3.576302 3.604919 0.000000 19 H 3.574686 3.604660 4.931116 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 0.655924 -0.729796 -0.645244 2 6 0 0.656159 0.730028 -0.645154 3 6 0 1.801884 1.413452 -0.058651 4 6 0 2.853011 0.723662 0.446437 5 6 0 2.852779 -0.724318 0.446320 6 6 0 1.801425 -1.413691 -0.058870 7 6 0 -0.485384 -1.412850 -0.990860 8 6 0 -0.484928 1.413544 -0.990644 9 1 0 1.784272 2.503202 -0.058643 10 1 0 3.719867 1.231324 0.868245 11 1 0 3.719481 -1.232328 0.868028 12 1 0 1.783482 -2.503435 -0.059073 13 1 0 -1.177641 -1.091764 -1.763428 14 1 0 -1.177444 1.092756 -1.763086 15 16 0 -1.810810 0.000164 0.370449 16 8 0 -3.125732 -0.000457 -0.180583 17 8 0 -1.421916 0.000051 1.740244 18 1 0 -0.601132 2.465895 -0.758028 19 1 0 -0.601978 -2.465221 -0.758497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053661 0.7011139 0.6546253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7124960034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000452 -0.000057 0.000096 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174959526E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023343 -0.000000131 -0.000000898 2 6 0.000003040 0.000014873 0.000003780 3 6 0.000005541 0.000002493 0.000004908 4 6 -0.000003125 0.000005081 -0.000000586 5 6 -0.000003355 -0.000005285 -0.000001868 6 6 0.000009211 -0.000001301 0.000005878 7 6 -0.000024221 -0.000018669 -0.000013676 8 6 -0.000006482 -0.000001895 -0.000002543 9 1 0.000001898 0.000000077 -0.000002217 10 1 -0.000000350 0.000000600 0.000000145 11 1 -0.000000408 -0.000000501 0.000000261 12 1 0.000000582 -0.000000017 -0.000000682 13 1 -0.000001632 -0.000001336 -0.000000269 14 1 0.000001524 0.000003115 -0.000002215 15 16 0.000000049 -0.000010126 0.000004402 16 8 -0.000002048 0.000009782 0.000002649 17 8 -0.000002233 0.000001822 0.000001871 18 1 -0.000001988 0.000001339 -0.000000796 19 1 0.000000655 0.000000080 0.000001856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024221 RMS 0.000006633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030819 RMS 0.000004118 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05072 0.00442 0.00643 0.00668 0.00916 Eigenvalues --- 0.00983 0.01240 0.01784 0.01919 0.02197 Eigenvalues --- 0.02326 0.02662 0.02704 0.02762 0.03003 Eigenvalues --- 0.03280 0.03599 0.03819 0.04207 0.04642 Eigenvalues --- 0.04964 0.05052 0.05317 0.06467 0.10335 Eigenvalues --- 0.10904 0.11002 0.11396 0.11658 0.11712 Eigenvalues --- 0.15029 0.15392 0.16314 0.25751 0.25815 Eigenvalues --- 0.26283 0.26349 0.27171 0.27326 0.27712 Eigenvalues --- 0.28124 0.33273 0.40621 0.43652 0.49943 Eigenvalues --- 0.50486 0.51345 0.53712 0.54164 0.55225 Eigenvalues --- 0.71219 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.58513 -0.58146 0.23266 -0.22295 0.17892 D22 A31 A22 A28 D20 1 -0.17182 0.14544 0.11548 0.10100 -0.08615 RFO step: Lambda0=2.554846230D-10 Lambda=-2.77624037D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032368 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 0.00001 0.00000 0.00003 0.00003 2.75870 R2 2.75390 0.00001 0.00000 0.00000 0.00000 2.75390 R3 2.59698 0.00003 0.00000 0.00010 0.00010 2.59708 R4 2.75391 0.00001 0.00000 -0.00002 -0.00002 2.75389 R5 2.59701 0.00001 0.00000 0.00007 0.00007 2.59708 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00003 -0.00003 2.05202 R14 4.47451 0.00001 0.00000 0.00072 0.00072 4.47523 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R17 4.47517 0.00001 0.00000 -0.00073 -0.00073 4.47444 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04848 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69084 A1 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A2 2.09114 0.00000 0.00000 -0.00001 -0.00001 2.09113 A3 2.11852 0.00001 0.00000 0.00001 0.00001 2.11852 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A5 2.09118 0.00000 0.00000 -0.00004 -0.00004 2.09114 A6 2.11849 0.00000 0.00000 0.00001 0.00001 2.11850 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11949 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16686 0.00000 0.00000 0.00009 0.00009 2.16695 A20 1.59448 0.00000 0.00000 -0.00015 -0.00015 1.59433 A21 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A22 1.44620 0.00000 0.00000 -0.00027 -0.00027 1.44593 A23 1.95088 0.00000 0.00000 0.00003 0.00003 1.95090 A24 1.97784 0.00000 0.00000 0.00020 0.00020 1.97804 A25 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A26 1.59435 0.00000 0.00000 0.00013 0.00013 1.59447 A27 2.11520 0.00000 0.00000 -0.00001 -0.00001 2.11518 A28 1.44595 0.00000 0.00000 0.00044 0.00044 1.44639 A29 1.95096 0.00000 0.00000 -0.00007 -0.00007 1.95089 A30 1.97800 0.00000 0.00000 -0.00025 -0.00025 1.97775 A31 1.27900 0.00000 0.00000 0.00000 0.00000 1.27899 A32 1.86900 0.00000 0.00000 0.00036 0.00036 1.86936 A33 1.98246 0.00000 0.00000 0.00004 0.00004 1.98250 A34 1.86972 0.00000 0.00000 -0.00026 -0.00026 1.86947 A35 1.98235 0.00000 0.00000 -0.00007 -0.00007 1.98228 A36 2.24425 0.00000 0.00000 -0.00004 -0.00004 2.24421 D1 -0.00003 0.00000 0.00000 -0.00021 -0.00021 -0.00024 D2 -2.96249 0.00000 0.00000 -0.00002 -0.00002 -2.96251 D3 2.96249 0.00000 0.00000 -0.00025 -0.00025 2.96225 D4 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D5 -0.02538 0.00000 0.00000 0.00020 0.00020 -0.02518 D6 3.13337 0.00000 0.00000 0.00026 0.00026 3.13363 D7 -2.98495 0.00000 0.00000 0.00024 0.00024 -2.98471 D8 0.17380 0.00000 0.00000 0.00030 0.00030 0.17410 D9 0.64295 0.00000 0.00000 -0.00026 -0.00026 0.64269 D10 -0.79330 0.00000 0.00000 0.00018 0.00018 -0.79313 D11 -2.86166 0.00000 0.00000 0.00004 0.00004 -2.86162 D12 -2.68395 0.00000 0.00000 -0.00030 -0.00030 -2.68426 D13 2.16298 0.00000 0.00000 0.00013 0.00013 2.16312 D14 0.09462 0.00000 0.00000 0.00000 0.00000 0.09462 D15 0.02542 0.00000 0.00000 0.00009 0.00009 0.02551 D16 -3.13329 0.00000 0.00000 0.00007 0.00007 -3.13322 D17 2.98493 0.00000 0.00000 -0.00011 -0.00011 2.98482 D18 -0.17378 0.00000 0.00000 -0.00013 -0.00013 -0.17391 D19 -0.64274 0.00000 0.00000 -0.00039 -0.00039 -0.64313 D20 0.79311 0.00000 0.00000 0.00023 0.00023 0.79334 D21 2.86156 0.00000 0.00000 0.00000 0.00000 2.86156 D22 2.68423 0.00000 0.00000 -0.00019 -0.00019 2.68403 D23 -2.16311 0.00000 0.00000 0.00043 0.00043 -2.16268 D24 -0.09466 0.00000 0.00000 0.00020 0.00020 -0.09446 D25 -0.02606 0.00000 0.00000 0.00005 0.00005 -0.02601 D26 3.12065 0.00000 0.00000 0.00007 0.00007 3.12072 D27 3.13339 0.00000 0.00000 0.00007 0.00007 3.13346 D28 -0.00309 0.00000 0.00000 0.00009 0.00009 -0.00300 D29 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D30 -3.13669 0.00000 0.00000 -0.00008 -0.00008 -3.13678 D31 3.13666 0.00000 0.00000 -0.00009 -0.00009 3.13658 D32 -0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00012 D33 0.02606 0.00000 0.00000 -0.00006 -0.00006 0.02600 D34 -3.13343 0.00000 0.00000 -0.00012 -0.00012 -3.13355 D35 -3.12064 0.00000 0.00000 -0.00005 -0.00005 -3.12068 D36 0.00306 0.00000 0.00000 -0.00011 -0.00011 0.00295 D37 0.87971 0.00000 0.00000 0.00003 0.00003 0.87974 D38 2.68193 0.00000 0.00000 -0.00033 -0.00033 2.68160 D39 -1.02169 0.00000 0.00000 0.00011 0.00011 -1.02158 D40 -1.28906 0.00000 0.00000 -0.00010 -0.00010 -1.28916 D41 0.51316 0.00000 0.00000 -0.00046 -0.00046 0.51271 D42 3.09272 0.00000 0.00000 -0.00002 -0.00002 3.09271 D43 3.06238 0.00000 0.00000 -0.00002 -0.00002 3.06236 D44 -1.41858 0.00000 0.00000 -0.00038 -0.00038 -1.41897 D45 1.16097 0.00000 0.00000 0.00006 0.00006 1.16103 D46 -0.87968 0.00000 0.00000 -0.00007 -0.00007 -0.87975 D47 -2.68096 -0.00001 0.00000 -0.00051 -0.00051 -2.68147 D48 1.02187 0.00000 0.00000 -0.00002 -0.00002 1.02185 D49 1.28917 0.00000 0.00000 -0.00014 -0.00014 1.28903 D50 -0.51210 -0.00001 0.00000 -0.00058 -0.00058 -0.51268 D51 -3.09246 0.00000 0.00000 -0.00009 -0.00009 -3.09255 D52 -3.06227 0.00000 0.00000 -0.00004 -0.00004 -3.06232 D53 1.41963 -0.00001 0.00000 -0.00048 -0.00048 1.41915 D54 -1.16072 0.00000 0.00000 0.00001 0.00001 -1.16072 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001883 0.001800 NO RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.375297D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789321 -0.719013 -0.459352 2 6 0 0.806168 0.740228 -0.421157 3 6 0 1.994588 1.396564 0.108558 4 6 0 3.067849 0.683341 0.527150 5 6 0 3.051211 -0.764043 0.489076 6 6 0 1.962069 -1.429429 0.034305 7 6 0 -0.379485 -1.381492 -0.748756 8 6 0 -0.346856 1.443738 -0.674833 9 1 0 1.989394 2.486040 0.138213 10 1 0 3.965483 1.171106 0.905861 11 1 0 3.937219 -1.291531 0.840973 12 1 0 1.931847 -2.518547 0.006564 13 1 0 -1.116136 -1.033094 -1.466464 14 1 0 -1.090679 1.150604 -1.409658 15 16 0 -1.599032 0.007989 0.731237 16 8 0 -2.946425 0.035660 0.266020 17 8 0 -1.123387 -0.032284 2.072775 18 1 0 -0.436026 2.490562 -0.407853 19 1 0 -0.492953 -2.438518 -0.536902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500171 1.457298 0.000000 4 C 2.851574 2.453105 1.354915 0.000000 5 C 2.453098 2.851592 2.435050 1.447980 0.000000 6 C 1.457301 2.500193 2.827155 2.435044 1.354912 7 C 1.374315 2.452507 3.753505 4.216110 3.699074 8 C 2.452514 1.374314 2.469471 3.699078 4.216141 9 H 3.474137 2.181921 1.089892 2.136366 3.437092 10 H 3.940097 3.453680 2.137978 1.089534 2.180460 11 H 3.453677 3.940114 3.396483 2.180460 1.089534 12 H 2.181918 3.474150 3.916942 3.437092 2.136370 13 H 2.178001 2.816485 4.249769 4.942305 4.611215 14 H 2.816549 2.177973 3.447368 4.611172 4.942299 15 S 2.765912 2.765714 3.902560 4.719908 4.720110 16 O 3.879626 3.879508 5.127423 6.054682 6.054826 17 O 3.246801 3.246483 3.952407 4.524105 4.524471 18 H 3.435914 2.146367 2.715032 4.051842 4.853634 19 H 2.146378 3.435919 4.616528 4.853609 4.051864 6 7 8 9 10 6 C 0.000000 7 C 2.469485 0.000000 8 C 3.753545 2.826385 0.000000 9 H 3.916943 4.621267 2.684306 0.000000 10 H 3.396478 5.303985 4.600998 2.494647 0.000000 11 H 2.137977 4.601007 5.304023 4.307892 2.463654 12 H 1.089891 2.684336 4.621309 5.006650 4.307894 13 H 3.447424 1.085882 2.711673 4.960203 6.025718 14 H 4.249808 2.711844 1.085894 3.696774 5.561188 15 S 3.902989 2.368192 2.367774 4.401047 5.687456 16 O 5.127718 3.102784 3.102523 5.512079 7.033712 17 O 3.953152 3.214776 3.214186 4.446784 5.357838 18 H 4.616567 3.887443 1.084007 2.486136 4.779131 19 H 2.715082 1.084002 3.887452 5.555997 5.915117 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561245 3.696834 0.000000 14 H 6.025705 4.960244 2.184586 0.000000 15 S 5.687783 4.401778 2.479301 2.479400 0.000000 16 O 7.033958 5.512607 2.737461 2.737662 1.425714 17 O 5.358429 4.448054 3.678027 3.677993 1.423932 18 H 5.915156 5.556055 3.741572 1.796572 2.968717 19 H 4.779178 2.486246 1.796568 3.741761 2.969341 16 17 18 19 16 O 0.000000 17 O 2.567577 0.000000 18 H 3.575298 3.604266 0.000000 19 H 3.575719 3.605249 4.931098 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 0.656146 -0.730277 -0.645004 2 6 0 0.655961 0.729562 -0.645647 3 6 0 1.801379 1.413606 -0.059289 4 6 0 2.852659 0.724369 0.446239 5 6 0 2.852927 -0.723612 0.446693 6 6 0 1.801863 -1.413548 -0.058320 7 6 0 -0.485042 -1.413842 -0.990210 8 6 0 -0.485387 1.412543 -0.991482 9 1 0 1.783434 2.503351 -0.059768 10 1 0 3.719263 1.232498 0.868003 11 1 0 3.719771 -1.231156 0.868670 12 1 0 1.784342 -2.503299 -0.058201 13 1 0 -1.177610 -1.093294 -1.762700 14 1 0 -1.177618 1.091291 -1.763997 15 16 0 -1.810741 0.000151 0.370480 16 8 0 -3.125752 -0.000321 -0.180345 17 8 0 -1.421689 0.001136 1.740232 18 1 0 -0.601920 2.464983 -0.759402 19 1 0 -0.601313 -2.466115 -0.757263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052775 0.7011357 0.6546529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7126616640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000293 -0.000010 -0.000067 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174450374E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036629 -0.000011742 -0.000015035 2 6 -0.000016102 0.000002557 0.000009959 3 6 0.000002862 0.000002018 -0.000003293 4 6 -0.000001862 0.000001048 0.000002948 5 6 0.000001179 -0.000000073 0.000000037 6 6 0.000000451 -0.000001748 -0.000005334 7 6 0.000025798 0.000017547 0.000013350 8 6 0.000012829 -0.000003378 -0.000001506 9 1 0.000000671 0.000000021 -0.000001058 10 1 0.000000554 0.000000229 -0.000001396 11 1 -0.000000028 -0.000000194 0.000000147 12 1 -0.000000815 -0.000000210 0.000003156 13 1 0.000004646 0.000000008 -0.000003209 14 1 0.000001291 -0.000004076 0.000002703 15 16 0.000006350 -0.000003978 -0.000007069 16 8 -0.000000876 0.000001079 0.000000936 17 8 -0.000001334 -0.000000937 0.000001740 18 1 0.000000265 0.000000046 0.000001010 19 1 0.000000751 0.000001781 0.000001916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036629 RMS 0.000008019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036958 RMS 0.000004200 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04999 0.00537 0.00613 0.00703 0.00757 Eigenvalues --- 0.00952 0.01235 0.01722 0.01868 0.02193 Eigenvalues --- 0.02322 0.02619 0.02719 0.02757 0.03001 Eigenvalues --- 0.03217 0.03566 0.03781 0.04193 0.04583 Eigenvalues --- 0.04995 0.05081 0.05309 0.06441 0.10316 Eigenvalues --- 0.10904 0.11020 0.11392 0.11674 0.11720 Eigenvalues --- 0.15028 0.15392 0.16315 0.25753 0.25815 Eigenvalues --- 0.26286 0.26349 0.27187 0.27336 0.27713 Eigenvalues --- 0.28124 0.33275 0.40742 0.43981 0.49952 Eigenvalues --- 0.50672 0.51355 0.53802 0.54204 0.55636 Eigenvalues --- 0.71229 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.59328 -0.57391 0.22929 -0.22662 0.17736 D22 A31 A22 A28 D20 1 -0.17522 0.14457 0.11240 0.10514 -0.08349 RFO step: Lambda0=3.544103205D-11 Lambda=-1.27299464D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016669 RMS(Int)= 0.00000001 Iteration 2 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 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59708 -0.00004 0.00000 -0.00007 -0.00007 2.59701 R4 2.75389 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59708 -0.00002 0.00000 -0.00006 -0.00006 2.59702 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47523 -0.00001 0.00000 -0.00029 -0.00029 4.47494 R15 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R17 4.47444 0.00000 0.00000 0.00032 0.00032 4.47476 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05909 A2 2.09113 0.00001 0.00000 0.00002 0.00002 2.09115 A3 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16695 0.00000 0.00000 -0.00005 -0.00005 2.16691 A20 1.59433 0.00000 0.00000 0.00004 0.00004 1.59437 A21 2.11521 0.00000 0.00000 0.00001 0.00001 2.11522 A22 1.44593 0.00000 0.00000 0.00017 0.00017 1.44610 A23 1.95090 0.00000 0.00000 0.00000 0.00000 1.95091 A24 1.97804 0.00000 0.00000 -0.00013 -0.00013 1.97792 A25 2.16689 0.00000 0.00000 -0.00003 -0.00003 2.16686 A26 1.59447 0.00000 0.00000 -0.00006 -0.00006 1.59442 A27 2.11518 0.00000 0.00000 0.00003 0.00003 2.11522 A28 1.44639 0.00000 0.00000 -0.00022 -0.00022 1.44617 A29 1.95089 0.00000 0.00000 0.00005 0.00005 1.95093 A30 1.97775 0.00000 0.00000 0.00011 0.00011 1.97786 A31 1.27899 0.00000 0.00000 -0.00001 -0.00001 1.27899 A32 1.86936 0.00000 0.00000 0.00005 0.00005 1.86940 A33 1.98250 0.00000 0.00000 -0.00011 -0.00011 1.98239 A34 1.86947 0.00000 0.00000 -0.00003 -0.00003 1.86944 A35 1.98228 0.00000 0.00000 0.00011 0.00011 1.98239 A36 2.24421 0.00000 0.00000 -0.00001 -0.00001 2.24420 D1 -0.00024 0.00000 0.00000 0.00021 0.00021 -0.00002 D2 -2.96251 0.00000 0.00000 0.00007 0.00007 -2.96243 D3 2.96225 0.00000 0.00000 0.00019 0.00019 2.96243 D4 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00002 D5 -0.02518 0.00000 0.00000 -0.00012 -0.00012 -0.02531 D6 3.13363 0.00000 0.00000 -0.00018 -0.00018 3.13345 D7 -2.98471 0.00000 0.00000 -0.00010 -0.00010 -2.98481 D8 0.17410 0.00000 0.00000 -0.00015 -0.00015 0.17395 D9 0.64269 0.00000 0.00000 0.00014 0.00014 0.64283 D10 -0.79313 0.00000 0.00000 -0.00010 -0.00010 -0.79323 D11 -2.86162 0.00000 0.00000 0.00002 0.00002 -2.86160 D12 -2.68426 0.00000 0.00000 0.00011 0.00011 -2.68415 D13 2.16312 0.00000 0.00000 -0.00013 -0.00013 2.16298 D14 0.09462 0.00000 0.00000 -0.00001 -0.00001 0.09462 D15 0.02551 0.00000 0.00000 -0.00017 -0.00017 0.02533 D16 -3.13322 0.00000 0.00000 -0.00019 -0.00019 -3.13341 D17 2.98482 0.00000 0.00000 -0.00003 -0.00003 2.98479 D18 -0.17391 0.00000 0.00000 -0.00005 -0.00005 -0.17396 D19 -0.64313 0.00000 0.00000 0.00020 0.00020 -0.64293 D20 0.79334 0.00000 0.00000 -0.00010 -0.00010 0.79324 D21 2.86156 0.00000 0.00000 0.00001 0.00001 2.86157 D22 2.68403 0.00000 0.00000 0.00006 0.00006 2.68409 D23 -2.16268 0.00000 0.00000 -0.00024 -0.00024 -2.16292 D24 -0.09446 0.00000 0.00000 -0.00013 -0.00013 -0.09459 D25 -0.02601 0.00000 0.00000 0.00003 0.00003 -0.02597 D26 3.12072 0.00000 0.00000 -0.00001 -0.00001 3.12070 D27 3.13346 0.00000 0.00000 0.00005 0.00005 3.13351 D28 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D29 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D30 -3.13678 0.00000 0.00000 0.00006 0.00006 -3.13671 D31 3.13658 0.00000 0.00000 0.00011 0.00011 3.13669 D32 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D33 0.02600 0.00000 0.00000 -0.00002 -0.00002 0.02598 D34 -3.13355 0.00000 0.00000 0.00004 0.00004 -3.13351 D35 -3.12068 0.00000 0.00000 -0.00001 -0.00001 -3.12070 D36 0.00295 0.00000 0.00000 0.00004 0.00004 0.00299 D37 0.87974 0.00000 0.00000 0.00000 0.00000 0.87974 D38 2.68160 0.00000 0.00000 -0.00004 -0.00004 2.68156 D39 -1.02158 0.00000 0.00000 -0.00014 -0.00014 -1.02172 D40 -1.28916 0.00000 0.00000 0.00006 0.00006 -1.28909 D41 0.51271 0.00000 0.00000 0.00002 0.00002 0.51273 D42 3.09271 0.00000 0.00000 -0.00007 -0.00007 3.09263 D43 3.06236 0.00000 0.00000 -0.00001 -0.00001 3.06235 D44 -1.41897 0.00000 0.00000 -0.00005 -0.00005 -1.41901 D45 1.16103 0.00000 0.00000 -0.00014 -0.00014 1.16089 D46 -0.87975 0.00000 0.00000 0.00001 0.00001 -0.87974 D47 -2.68147 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D48 1.02185 0.00000 0.00000 -0.00013 -0.00013 1.02172 D49 1.28903 0.00000 0.00000 0.00000 0.00000 1.28904 D50 -0.51268 0.00000 0.00000 -0.00005 -0.00005 -0.51273 D51 -3.09255 0.00000 0.00000 -0.00014 -0.00014 -3.09269 D52 -3.06232 0.00000 0.00000 -0.00003 -0.00003 -3.06235 D53 1.41915 0.00000 0.00000 -0.00008 -0.00008 1.41907 D54 -1.16072 0.00000 0.00000 -0.00017 -0.00017 -1.16089 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-6.347264D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9784 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8129 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3824 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8135 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1429 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.594 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4119 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4381 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1574 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3486 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1925 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8457 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7786 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3336 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1536 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.191 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8719 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7776 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3167 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2809 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1062 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5889 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1125 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5765 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0135 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7391 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7242 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4428 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5436 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0111 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9754 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8234 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4427 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7965 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9374 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4614 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5204 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0176 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9643 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8486 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4549 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9553 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7838 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9126 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4122 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.49 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8039 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1721 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0046 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.724 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7125 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0069 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4896 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5393 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1692 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6446 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5323 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8631 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3759 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1989 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4602 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -81.3008 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 66.5223 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4061 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6369 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5476 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8562 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3746 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1901 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4578 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 81.3114 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -66.5041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789321 -0.719013 -0.459352 2 6 0 0.806168 0.740228 -0.421157 3 6 0 1.994588 1.396564 0.108558 4 6 0 3.067849 0.683341 0.527150 5 6 0 3.051211 -0.764043 0.489076 6 6 0 1.962069 -1.429429 0.034305 7 6 0 -0.379485 -1.381492 -0.748756 8 6 0 -0.346856 1.443738 -0.674833 9 1 0 1.989394 2.486040 0.138213 10 1 0 3.965483 1.171106 0.905861 11 1 0 3.937219 -1.291531 0.840973 12 1 0 1.931847 -2.518547 0.006564 13 1 0 -1.116136 -1.033094 -1.466464 14 1 0 -1.090679 1.150604 -1.409658 15 16 0 -1.599032 0.007989 0.731237 16 8 0 -2.946425 0.035660 0.266020 17 8 0 -1.123387 -0.032284 2.072775 18 1 0 -0.436026 2.490562 -0.407853 19 1 0 -0.492953 -2.438518 -0.536902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500171 1.457298 0.000000 4 C 2.851574 2.453105 1.354915 0.000000 5 C 2.453098 2.851592 2.435050 1.447980 0.000000 6 C 1.457301 2.500193 2.827155 2.435044 1.354912 7 C 1.374315 2.452507 3.753505 4.216110 3.699074 8 C 2.452514 1.374314 2.469471 3.699078 4.216141 9 H 3.474137 2.181921 1.089892 2.136366 3.437092 10 H 3.940097 3.453680 2.137978 1.089534 2.180460 11 H 3.453677 3.940114 3.396483 2.180460 1.089534 12 H 2.181918 3.474150 3.916942 3.437092 2.136370 13 H 2.178001 2.816485 4.249769 4.942305 4.611215 14 H 2.816549 2.177973 3.447368 4.611172 4.942299 15 S 2.765912 2.765714 3.902560 4.719908 4.720110 16 O 3.879626 3.879508 5.127423 6.054682 6.054826 17 O 3.246801 3.246483 3.952407 4.524105 4.524471 18 H 3.435914 2.146367 2.715032 4.051842 4.853634 19 H 2.146378 3.435919 4.616528 4.853609 4.051864 6 7 8 9 10 6 C 0.000000 7 C 2.469485 0.000000 8 C 3.753545 2.826385 0.000000 9 H 3.916943 4.621267 2.684306 0.000000 10 H 3.396478 5.303985 4.600998 2.494647 0.000000 11 H 2.137977 4.601007 5.304023 4.307892 2.463654 12 H 1.089891 2.684336 4.621309 5.006650 4.307894 13 H 3.447424 1.085882 2.711673 4.960203 6.025718 14 H 4.249808 2.711844 1.085894 3.696774 5.561188 15 S 3.902989 2.368192 2.367774 4.401047 5.687456 16 O 5.127718 3.102784 3.102523 5.512079 7.033712 17 O 3.953152 3.214776 3.214186 4.446784 5.357838 18 H 4.616567 3.887443 1.084007 2.486136 4.779131 19 H 2.715082 1.084002 3.887452 5.555997 5.915117 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561245 3.696834 0.000000 14 H 6.025705 4.960244 2.184586 0.000000 15 S 5.687783 4.401778 2.479301 2.479400 0.000000 16 O 7.033958 5.512607 2.737461 2.737662 1.425714 17 O 5.358429 4.448054 3.678027 3.677993 1.423932 18 H 5.915156 5.556055 3.741572 1.796572 2.968717 19 H 4.779178 2.486246 1.796568 3.741761 2.969341 16 17 18 19 16 O 0.000000 17 O 2.567577 0.000000 18 H 3.575298 3.604266 0.000000 19 H 3.575719 3.605249 4.931098 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 0.656146 -0.730277 -0.645004 2 6 0 0.655961 0.729562 -0.645647 3 6 0 1.801379 1.413606 -0.059289 4 6 0 2.852659 0.724369 0.446239 5 6 0 2.852927 -0.723612 0.446693 6 6 0 1.801863 -1.413548 -0.058320 7 6 0 -0.485042 -1.413842 -0.990210 8 6 0 -0.485387 1.412543 -0.991482 9 1 0 1.783434 2.503351 -0.059768 10 1 0 3.719263 1.232498 0.868003 11 1 0 3.719771 -1.231156 0.868670 12 1 0 1.784342 -2.503299 -0.058201 13 1 0 -1.177610 -1.093294 -1.762700 14 1 0 -1.177618 1.091291 -1.763997 15 16 0 -1.810741 0.000151 0.370480 16 8 0 -3.125752 -0.000321 -0.180345 17 8 0 -1.421689 0.001136 1.740232 18 1 0 -0.601920 2.464983 -0.759402 19 1 0 -0.601313 -2.466115 -0.757263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052775 0.7011357 0.6546529 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172173 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412662 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824304 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659548 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672885 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643919 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834121 Mulliken charges: 1 1 C 0.051203 2 C 0.051203 3 C -0.172166 4 C -0.125514 5 C -0.125511 6 C -0.172173 7 C -0.412616 8 C -0.412662 9 H 0.155485 10 H 0.150227 11 H 0.150226 12 H 0.155486 13 H 0.175696 14 H 0.175704 15 S 1.340452 16 O -0.672885 17 O -0.643919 18 H 0.165884 19 H 0.165879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051203 3 C -0.016681 4 C 0.024713 5 C 0.024715 6 C -0.016687 7 C -0.071040 8 C -0.071074 15 S 1.340452 16 O -0.672885 17 O -0.643919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2218 Y= -0.0012 Z= -1.9529 Tot= 3.7675 N-N= 3.377126616640D+02 E-N=-6.035243064945D+02 KE=-3.434125531151D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|CJC415|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7893210786,-0.7190133915,-0. 4593523244|C,0.8061675392,0.7402284396,-0.421157254|C,1.9945876113,1.3 965638073,0.1085583115|C,3.0678487525,0.683340811,0.5271500495|C,3.051 2112994,-0.7640433853,0.4890757591|C,1.9620686985,-1.4294288904,0.0343 050471|C,-0.3794853154,-1.3814919681,-0.7487556019|C,-0.3468557927,1.4 437380175,-0.6748332901|H,1.9893940001,2.4860401108,0.1382128548|H,3.9 654826553,1.1711062432,0.9058611587|H,3.9372187938,-1.2915309281,0.840 9727655|H,1.9318469874,-2.5185474835,0.0065643923|H,-1.1161358826,-1.0 330941294,-1.4664641598|H,-1.0906787008,1.1506042863,-1.409657691|S,-1 .5990322133,0.0079893066,0.7312374055|O,-2.9464252452,0.0356596288,0.2 660197406|O,-1.123386662,-0.0322844373,2.0727749204|H,-0.4360261856,2. 4905624298,-0.407852981|H,-0.4929534283,-2.4385180174,-0.5369024328||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.640e-009|RMSF=8. 019e-006|Dipole=1.2158687,0.0078453,-0.8477498|PG=C01 [X(C8H8O2S1)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:39:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7893210786,-0.7190133915,-0.4593523244 C,0,0.8061675392,0.7402284396,-0.421157254 C,0,1.9945876113,1.3965638073,0.1085583115 C,0,3.0678487525,0.683340811,0.5271500495 C,0,3.0512112994,-0.7640433853,0.4890757591 C,0,1.9620686985,-1.4294288904,0.0343050471 C,0,-0.3794853154,-1.3814919681,-0.7487556019 C,0,-0.3468557927,1.4437380175,-0.6748332901 H,0,1.9893940001,2.4860401108,0.1382128548 H,0,3.9654826553,1.1711062432,0.9058611587 H,0,3.9372187938,-1.2915309281,0.8409727655 H,0,1.9318469874,-2.5185474835,0.0065643923 H,0,-1.1161358826,-1.0330941294,-1.4664641598 H,0,-1.0906787008,1.1506042863,-1.409657691 S,0,-1.5990322133,0.0079893066,0.7312374055 O,0,-2.9464252452,0.0356596288,0.2660197406 O,0,-1.123386662,-0.0322844373,2.0727749204 H,0,-0.4360261856,2.4905624298,-0.407852981 H,0,-0.4929534283,-2.4385180174,-0.5369024328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9784 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8129 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3824 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9769 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8135 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3814 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1429 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6234 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.594 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4119 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4381 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1574 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3486 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1925 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8457 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7786 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3336 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1536 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3566 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.191 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8719 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7776 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.3167 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2809 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 107.1062 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 113.5889 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1125 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5765 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7391 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7242 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4428 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5436 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0111 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9754 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8234 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4427 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9587 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7965 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9374 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4214 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4614 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5204 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0176 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9643 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8486 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4549 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9553 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7838 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9126 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4122 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.49 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8039 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.534 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1721 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0046 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.724 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7125 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0069 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4896 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5393 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1692 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 153.6446 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -58.5323 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8631 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 29.3759 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 177.1989 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.4602 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) -81.3008 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 66.5223 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4061 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6369 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5476 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8562 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -29.3746 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -177.1901 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.4578 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 81.3114 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -66.5041 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789321 -0.719013 -0.459352 2 6 0 0.806168 0.740228 -0.421157 3 6 0 1.994588 1.396564 0.108558 4 6 0 3.067849 0.683341 0.527150 5 6 0 3.051211 -0.764043 0.489076 6 6 0 1.962069 -1.429429 0.034305 7 6 0 -0.379485 -1.381492 -0.748756 8 6 0 -0.346856 1.443738 -0.674833 9 1 0 1.989394 2.486040 0.138213 10 1 0 3.965483 1.171106 0.905861 11 1 0 3.937219 -1.291531 0.840973 12 1 0 1.931847 -2.518547 0.006564 13 1 0 -1.116136 -1.033094 -1.466464 14 1 0 -1.090679 1.150604 -1.409658 15 16 0 -1.599032 0.007989 0.731237 16 8 0 -2.946425 0.035660 0.266020 17 8 0 -1.123387 -0.032284 2.072775 18 1 0 -0.436026 2.490562 -0.407853 19 1 0 -0.492953 -2.438518 -0.536902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500171 1.457298 0.000000 4 C 2.851574 2.453105 1.354915 0.000000 5 C 2.453098 2.851592 2.435050 1.447980 0.000000 6 C 1.457301 2.500193 2.827155 2.435044 1.354912 7 C 1.374315 2.452507 3.753505 4.216110 3.699074 8 C 2.452514 1.374314 2.469471 3.699078 4.216141 9 H 3.474137 2.181921 1.089892 2.136366 3.437092 10 H 3.940097 3.453680 2.137978 1.089534 2.180460 11 H 3.453677 3.940114 3.396483 2.180460 1.089534 12 H 2.181918 3.474150 3.916942 3.437092 2.136370 13 H 2.178001 2.816485 4.249769 4.942305 4.611215 14 H 2.816549 2.177973 3.447368 4.611172 4.942299 15 S 2.765912 2.765714 3.902560 4.719908 4.720110 16 O 3.879626 3.879508 5.127423 6.054682 6.054826 17 O 3.246801 3.246483 3.952407 4.524105 4.524471 18 H 3.435914 2.146367 2.715032 4.051842 4.853634 19 H 2.146378 3.435919 4.616528 4.853609 4.051864 6 7 8 9 10 6 C 0.000000 7 C 2.469485 0.000000 8 C 3.753545 2.826385 0.000000 9 H 3.916943 4.621267 2.684306 0.000000 10 H 3.396478 5.303985 4.600998 2.494647 0.000000 11 H 2.137977 4.601007 5.304023 4.307892 2.463654 12 H 1.089891 2.684336 4.621309 5.006650 4.307894 13 H 3.447424 1.085882 2.711673 4.960203 6.025718 14 H 4.249808 2.711844 1.085894 3.696774 5.561188 15 S 3.902989 2.368192 2.367774 4.401047 5.687456 16 O 5.127718 3.102784 3.102523 5.512079 7.033712 17 O 3.953152 3.214776 3.214186 4.446784 5.357838 18 H 4.616567 3.887443 1.084007 2.486136 4.779131 19 H 2.715082 1.084002 3.887452 5.555997 5.915117 11 12 13 14 15 11 H 0.000000 12 H 2.494659 0.000000 13 H 5.561245 3.696834 0.000000 14 H 6.025705 4.960244 2.184586 0.000000 15 S 5.687783 4.401778 2.479301 2.479400 0.000000 16 O 7.033958 5.512607 2.737461 2.737662 1.425714 17 O 5.358429 4.448054 3.678027 3.677993 1.423932 18 H 5.915156 5.556055 3.741572 1.796572 2.968717 19 H 4.779178 2.486246 1.796568 3.741761 2.969341 16 17 18 19 16 O 0.000000 17 O 2.567577 0.000000 18 H 3.575298 3.604266 0.000000 19 H 3.575719 3.605249 4.931098 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 0.656146 -0.730277 -0.645004 2 6 0 0.655961 0.729562 -0.645647 3 6 0 1.801379 1.413606 -0.059289 4 6 0 2.852659 0.724369 0.446239 5 6 0 2.852927 -0.723612 0.446693 6 6 0 1.801863 -1.413548 -0.058320 7 6 0 -0.485042 -1.413842 -0.990210 8 6 0 -0.485387 1.412543 -0.991482 9 1 0 1.783434 2.503351 -0.059768 10 1 0 3.719263 1.232498 0.868003 11 1 0 3.719771 -1.231156 0.868670 12 1 0 1.784342 -2.503299 -0.058201 13 1 0 -1.177610 -1.093294 -1.762700 14 1 0 -1.177618 1.091291 -1.763997 15 16 0 -1.810741 0.000151 0.370480 16 8 0 -3.125752 -0.000321 -0.180345 17 8 0 -1.421689 0.001136 1.740232 18 1 0 -0.601920 2.464983 -0.759402 19 1 0 -0.601313 -2.466115 -0.757263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052775 0.7011357 0.6546529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7126616640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\cheletropic TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174450317E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.32D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.64D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.53D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.52D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.14D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.81D-09 Max=4.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412662 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824304 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824296 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659548 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672885 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643919 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834121 Mulliken charges: 1 1 C 0.051203 2 C 0.051203 3 C -0.172166 4 C -0.125514 5 C -0.125511 6 C -0.172172 7 C -0.412616 8 C -0.412662 9 H 0.155485 10 H 0.150227 11 H 0.150226 12 H 0.155486 13 H 0.175696 14 H 0.175704 15 S 1.340452 16 O -0.672885 17 O -0.643919 18 H 0.165884 19 H 0.165879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051203 3 C -0.016681 4 C 0.024713 5 C 0.024715 6 C -0.016687 7 C -0.071040 8 C -0.071074 15 S 1.340452 16 O -0.672885 17 O -0.643919 APT charges: 1 1 C -0.081981 2 C -0.082072 3 C -0.166444 4 C -0.161600 5 C -0.161547 6 C -0.166458 7 C -0.264571 8 C -0.264649 9 H 0.178996 10 H 0.190464 11 H 0.190463 12 H 0.179012 13 H 0.123229 14 H 0.123268 15 S 1.671575 16 O -0.955894 17 O -0.792397 18 H 0.220276 19 H 0.220268 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081981 2 C -0.082072 3 C 0.012552 4 C 0.028864 5 C 0.028916 6 C 0.012554 7 C 0.078926 8 C 0.078895 15 S 1.671575 16 O -0.955894 17 O -0.792397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2218 Y= -0.0012 Z= -1.9529 Tot= 3.7675 N-N= 3.377126616640D+02 E-N=-6.035243065194D+02 KE=-3.434125530838D+01 Exact polarizability: 160.789 0.000 107.374 19.752 0.003 61.764 Approx polarizability: 131.075 0.016 83.338 27.277 0.005 56.606 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 --- -486.7732 -1.1347 -0.8837 -0.0181 0.2099 1.0823 Low frequencies --- 2.4597 73.6376 77.7411 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2089694 77.6576761 29.4614095 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 -- -486.7732 73.6376 77.7411 Red. masses -- 5.9715 7.6307 6.2054 Frc consts -- 0.8337 0.0244 0.0221 IR Inten -- 10.2210 3.4685 1.5960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.06 -0.04 -0.12 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.08 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.13 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 0.00 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.04 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9795 149.9447 165.3936 Red. masses -- 6.5287 10.1530 4.0958 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4849 4.9921 16.4860 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.18 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6428 241.4455 287.6860 Red. masses -- 5.2897 13.2211 3.8463 Frc consts -- 0.1615 0.4541 0.1876 IR Inten -- 5.2534 83.8524 24.9302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2359 410.2268 442.5250 Red. masses -- 3.6326 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4827 0.5061 0.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2894 486.3420 558.3650 Red. masses -- 2.9832 4.8318 6.7789 Frc consts -- 0.3548 0.6733 1.2452 IR Inten -- 47.1105 0.3613 1.1515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2592 729.4371 741.3166 Red. masses -- 3.1356 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3437 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.31 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 -0.18 -0.10 0.38 -0.22 -0.13 0.45 19 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0148 820.6266 859.5324 Red. masses -- 1.2593 5.6163 2.7379 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9791 2.3840 6.3439 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3105 944.5286 955.8806 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1307 5.6582 7.1878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.12 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.02 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6617 976.1988 985.6466 Red. masses -- 1.6690 2.9033 1.6946 Frc consts -- 0.9000 1.6301 0.9700 IR Inten -- 21.3596 194.8775 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.31 -0.15 -0.01 0.33 13 1 0.03 -0.22 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.04 0.21 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 0.05 -0.08 -0.02 -0.15 0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1275 1049.1251 1103.5174 Red. masses -- 1.7314 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3820 2.1929 3.3078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.04 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.14 -0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0167 1193.3601 1223.1963 Red. masses -- 1.3487 1.0583 17.7487 Frc consts -- 1.0786 0.8880 15.6462 IR Inten -- 11.2428 1.5607 220.8475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.05 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.12 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8158 1304.7016 1314.1147 Red. masses -- 1.3217 1.1456 1.1769 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4122 56.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7729 1381.9373 1449.3358 Red. masses -- 2.0055 1.9510 6.6481 Frc consts -- 2.1687 2.1952 8.2278 IR Inten -- 0.1100 1.9106 28.9041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.2979 1640.5130 1651.9757 Red. masses -- 7.0122 9.5785 9.8630 Frc consts -- 9.7005 15.1882 15.8586 IR Inten -- 73.3764 3.5675 2.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.12 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2738 2698.7222 2702.1234 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8924 4.6943 4.7117 IR Inten -- 0.4872 17.2429 90.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0361 2748.4202 2753.7110 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4786 53.1465 58.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0114 2761.6562 2770.5850 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1322 249.3962 21.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995752574.025432756.79083 X 0.99977 0.00001 0.02126 Y -0.00001 1.00000 -0.00011 Z -0.02126 0.00011 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70114 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.0 (Joules/Mol) 82.55379 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.85 140.97 215.74 237.96 (Kelvin) 327.53 347.39 413.92 526.93 590.22 636.69 646.43 699.74 803.36 1019.03 1049.50 1066.59 1169.75 1180.70 1236.67 1286.71 1358.96 1375.30 1376.42 1404.53 1418.12 1474.93 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.17 1890.72 1949.21 1988.30 2085.27 2204.63 2360.33 2376.82 2488.04 3882.85 3887.75 3948.05 3954.36 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.275 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188538D-43 -43.724602 -100.679617 Total V=0 0.613299D+17 16.787673 38.655045 Vib (Bot) 0.243450D-57 -57.613591 -132.660196 Vib (Bot) 1 0.279936D+01 0.447059 1.029392 Vib (Bot) 2 0.265001D+01 0.423247 0.974563 Vib (Bot) 3 0.209541D+01 0.321269 0.739749 Vib (Bot) 4 0.135231D+01 0.131077 0.301817 Vib (Bot) 5 0.122027D+01 0.086457 0.199074 Vib (Bot) 6 0.866097D+00 -0.062434 -0.143759 Vib (Bot) 7 0.811576D+00 -0.090671 -0.208777 Vib (Bot) 8 0.665565D+00 -0.176809 -0.407118 Vib (Bot) 9 0.498382D+00 -0.302438 -0.696389 Vib (Bot) 10 0.431206D+00 -0.365315 -0.841170 Vib (Bot) 11 0.389861D+00 -0.409090 -0.941965 Vib (Bot) 12 0.381906D+00 -0.418044 -0.962582 Vib (Bot) 13 0.342011D+00 -0.465960 -1.072912 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277275 Vib (V=0) 0.791924D+03 2.898683 6.674465 Vib (V=0) 1 0.334367D+01 0.524223 1.207068 Vib (V=0) 2 0.319677D+01 0.504711 1.162140 Vib (V=0) 3 0.265424D+01 0.423940 0.976158 Vib (V=0) 4 0.194179D+01 0.288202 0.663609 Vib (V=0) 5 0.181874D+01 0.259770 0.598141 Vib (V=0) 6 0.150006D+01 0.176109 0.405506 Vib (V=0) 7 0.145323D+01 0.162336 0.373792 Vib (V=0) 8 0.133245D+01 0.124652 0.287021 Vib (V=0) 9 0.120596D+01 0.081334 0.187279 Vib (V=0) 10 0.116026D+01 0.064554 0.148641 Vib (V=0) 11 0.113403D+01 0.054624 0.125776 Vib (V=0) 12 0.112917D+01 0.052758 0.121481 Vib (V=0) 13 0.110578D+01 0.043669 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904638D+06 5.956475 13.715290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036638 -0.000011746 -0.000015038 2 6 -0.000016107 0.000002564 0.000009957 3 6 0.000002865 0.000002017 -0.000003292 4 6 -0.000001864 0.000001052 0.000002948 5 6 0.000001177 -0.000000077 0.000000037 6 6 0.000000457 -0.000001748 -0.000005333 7 6 0.000025807 0.000017546 0.000013346 8 6 0.000012837 -0.000003376 -0.000001509 9 1 0.000000670 0.000000020 -0.000001058 10 1 0.000000554 0.000000229 -0.000001395 11 1 -0.000000028 -0.000000194 0.000000147 12 1 -0.000000815 -0.000000210 0.000003156 13 1 0.000004644 0.000000009 -0.000003208 14 1 0.000001291 -0.000004076 0.000002704 15 16 0.000006342 -0.000003977 -0.000007060 16 8 -0.000000875 0.000001077 0.000000934 17 8 -0.000001333 -0.000000936 0.000001740 18 1 0.000000264 0.000000046 0.000001010 19 1 0.000000751 0.000001781 0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036638 RMS 0.000008020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036964 RMS 0.000004200 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04199 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12196 0.12765 Eigenvalues --- 0.14794 0.14944 0.16010 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35717 0.39205 0.42879 Eigenvalues --- 0.49759 0.52288 0.57008 0.60765 0.63731 Eigenvalues --- 0.70468 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.56796 -0.56795 -0.24224 0.24221 -0.19984 D12 A31 A22 A28 R5 1 0.19983 0.12037 0.10382 0.10380 0.09794 Angle between quadratic step and forces= 74.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019090 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59708 -0.00004 0.00000 -0.00005 -0.00005 2.59703 R4 2.75389 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59708 -0.00002 0.00000 -0.00005 -0.00005 2.59703 R6 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47523 -0.00001 0.00000 -0.00040 -0.00040 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47444 0.00000 0.00000 0.00039 0.00039 4.47484 R18 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09113 0.00001 0.00000 0.00002 0.00002 2.09115 A3 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09114 0.00000 0.00000 0.00001 0.00001 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16695 0.00000 0.00000 -0.00006 -0.00006 2.16689 A20 1.59433 0.00000 0.00000 0.00007 0.00007 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.44593 0.00000 0.00000 0.00021 0.00021 1.44614 A23 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A24 1.97804 0.00000 0.00000 -0.00016 -0.00016 1.97789 A25 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A26 1.59447 0.00000 0.00000 -0.00007 -0.00007 1.59440 A27 2.11518 0.00000 0.00000 0.00002 0.00002 2.11521 A28 1.44639 0.00000 0.00000 -0.00024 -0.00024 1.44614 A29 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A30 1.97775 0.00000 0.00000 0.00014 0.00014 1.97789 A31 1.27899 0.00000 0.00000 0.00000 0.00000 1.27900 A32 1.86936 0.00000 0.00000 0.00005 0.00005 1.86940 A33 1.98250 0.00000 0.00000 -0.00008 -0.00008 1.98242 A34 1.86947 0.00000 0.00000 -0.00006 -0.00006 1.86940 A35 1.98228 0.00000 0.00000 0.00013 0.00013 1.98242 A36 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 D1 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D2 -2.96251 0.00000 0.00000 0.00006 0.00006 -2.96244 D3 2.96225 0.00000 0.00000 0.00020 0.00020 2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.02518 0.00000 0.00000 -0.00016 -0.00016 -0.02534 D6 3.13363 0.00000 0.00000 -0.00022 -0.00022 3.13341 D7 -2.98471 0.00000 0.00000 -0.00012 -0.00012 -2.98483 D8 0.17410 0.00000 0.00000 -0.00019 -0.00019 0.17392 D9 0.64269 0.00000 0.00000 0.00021 0.00021 0.64290 D10 -0.79313 0.00000 0.00000 -0.00010 -0.00010 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68426 0.00000 0.00000 0.00017 0.00017 -2.68408 D13 2.16312 0.00000 0.00000 -0.00014 -0.00014 2.16298 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02551 0.00000 0.00000 -0.00016 -0.00016 0.02534 D16 -3.13322 0.00000 0.00000 -0.00018 -0.00018 -3.13341 D17 2.98482 0.00000 0.00000 0.00001 0.00001 2.98483 D18 -0.17391 0.00000 0.00000 -0.00001 -0.00001 -0.17392 D19 -0.64313 0.00000 0.00000 0.00023 0.00023 -0.64290 D20 0.79334 0.00000 0.00000 -0.00012 -0.00012 0.79322 D21 2.86156 0.00000 0.00000 0.00001 0.00001 2.86157 D22 2.68403 0.00000 0.00000 0.00005 0.00005 2.68408 D23 -2.16268 0.00000 0.00000 -0.00029 -0.00029 -2.16298 D24 -0.09446 0.00000 0.00000 -0.00017 -0.00017 -0.09463 D25 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D27 3.13346 0.00000 0.00000 0.00003 0.00003 3.13348 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 -3.13678 0.00000 0.00000 0.00008 0.00008 -3.13670 D31 3.13658 0.00000 0.00000 0.00012 0.00012 3.13670 D32 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13355 0.00000 0.00000 0.00007 0.00007 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00295 0.00000 0.00000 0.00007 0.00007 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 2.68160 0.00000 0.00000 -0.00009 -0.00009 2.68151 D39 -1.02158 0.00000 0.00000 -0.00017 -0.00017 -1.02176 D40 -1.28916 0.00000 0.00000 0.00007 0.00007 -1.28909 D41 0.51271 0.00000 0.00000 -0.00001 -0.00001 0.51270 D42 3.09271 0.00000 0.00000 -0.00009 -0.00009 3.09261 D43 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D44 -1.41897 0.00000 0.00000 -0.00010 -0.00010 -1.41907 D45 1.16103 0.00000 0.00000 -0.00019 -0.00019 1.16084 D46 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D47 -2.68147 0.00000 0.00000 -0.00005 -0.00005 -2.68151 D48 1.02185 0.00000 0.00000 -0.00009 -0.00009 1.02176 D49 1.28903 0.00000 0.00000 0.00005 0.00005 1.28909 D50 -0.51268 0.00000 0.00000 -0.00002 -0.00002 -0.51270 D51 -3.09255 0.00000 0.00000 -0.00006 -0.00006 -3.09261 D52 -3.06232 0.00000 0.00000 -0.00001 -0.00001 -3.06233 D53 1.41915 0.00000 0.00000 -0.00008 -0.00008 1.41907 D54 -1.16072 0.00000 0.00000 -0.00013 -0.00013 -1.16084 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001134 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-6.749653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9784 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8129 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3824 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8135 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1429 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6234 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.594 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4119 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4381 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1574 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3486 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1925 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8457 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7786 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3336 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1536 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3566 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.191 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8719 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7776 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3167 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2809 -DE/DX = 0.0 ! ! A32 A(7,15,16) 107.1062 -DE/DX = 0.0 ! ! A33 A(7,15,17) 113.5889 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1125 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5765 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0135 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7391 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7242 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4428 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5436 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0111 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9754 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8234 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4427 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7965 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9374 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4614 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5204 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0176 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9643 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8486 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4549 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9553 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7838 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9126 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4122 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.49 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8039 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.534 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1721 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0046 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.724 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7125 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0069 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4896 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5393 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1692 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 153.6446 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -58.5323 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8631 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 29.3759 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 177.1989 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4602 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) -81.3008 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 66.5223 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4061 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6369 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5476 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8562 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -29.3746 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -177.1901 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4578 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 81.3114 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:39:46 2018.