Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12104. 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 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.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 -1.94888 -0.20767 0. C -1.94218 1.20885 0.00004 C -0.7 1.88119 -0.00006 C 0.50693 1.18827 -0.0002 C 0.50017 -0.21071 -0.00024 C -0.71341 -0.89198 -0.00014 C -3.13854 -1.0544 0.0001 C -3.1236 2.06504 0.00018 H -0.69152 2.97153 -0.00003 H 1.45015 1.7315 -0.00028 H 1.43809 -0.76299 -0.00035 H -0.71508 -1.98231 -0.00017 H -3.36467 -1.59179 -0.90893 H -3.35424 2.59862 -0.90918 H -3.35399 2.59868 0.90957 H -3.36442 -1.59193 0.90911 S -4.91736 0.49654 0.00046 O -5.56566 0.49539 -1.26527 O -5.56521 0.49532 1.26643 Add virtual bond connecting atoms S17 and C7 Dist= 4.46D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.50D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4602 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4125 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.459 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3917 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.399 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) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.36 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3828 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4221 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4221 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7105 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.7121 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.5774 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6957 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.6601 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.6441 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7141 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8702 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.4157 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5845 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.2 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2155 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5854 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.215 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1996 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.7098 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8933 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3969 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.3286 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 117.3282 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.474 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 114.6474 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 99.7483 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 99.7486 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.5857 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 117.5854 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 102.9018 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 114.8262 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 99.4778 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 99.4785 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 82.252 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 110.0564 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 110.0566 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 110.0968 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 110.0972 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 125.7774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9995 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 108.6477 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -108.6546 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0033 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -71.3526 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 71.3451 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9964 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -108.0718 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 108.0806 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.004 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 71.9282 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -71.9194 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.996 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0039 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 108.6358 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -108.6285 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.3396 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) -12.7077 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 130.0281 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 121.347 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -130.0211 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 12.7146 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0041 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -108.5922 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 108.5842 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.3204 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) 12.7323 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -130.0914 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -121.3285 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 130.0834 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -12.7402 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 -1.948882 -0.207668 0.000000 2 6 0 -1.942183 1.208854 0.000040 3 6 0 -0.700001 1.881194 -0.000058 4 6 0 0.506926 1.188269 -0.000199 5 6 0 0.500172 -0.210706 -0.000242 6 6 0 -0.713406 -0.891980 -0.000141 7 6 0 -3.138538 -1.054399 0.000099 8 6 0 -3.123600 2.065035 0.000176 9 1 0 -0.691525 2.971526 -0.000025 10 1 0 1.450151 1.731500 -0.000276 11 1 0 1.438085 -0.762994 -0.000354 12 1 0 -0.715083 -1.982310 -0.000173 13 1 0 -3.364674 -1.591791 -0.908926 14 1 0 -3.354243 2.598620 -0.909182 15 1 0 -3.353986 2.598679 0.909565 16 1 0 -3.364416 -1.591930 0.909107 17 16 0 -4.917358 0.496536 0.000462 18 8 0 -5.565665 0.495388 -1.265270 19 8 0 -5.565214 0.495319 1.266426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416538 0.000000 3 C 2.433731 1.412465 0.000000 4 C 2.824824 2.449196 1.391696 0.000000 5 C 2.449056 2.824933 2.411734 1.398991 0.000000 6 C 1.412333 2.433803 2.773206 2.411772 1.391728 7 C 1.460217 2.559996 3.816303 4.280066 3.735241 8 C 2.558347 1.459038 2.430562 3.734895 4.279103 9 H 3.418804 2.161286 1.090365 2.148555 3.398050 10 H 3.913285 3.432359 2.155357 1.088473 2.162088 11 H 3.432191 3.913361 3.400462 2.162056 1.088441 12 H 2.161392 3.418962 3.863533 3.397922 2.148354 13 H 2.178626 3.270063 4.470811 4.852196 4.203586 14 H 3.267553 2.179919 2.895895 4.209984 4.855409 15 H 3.267600 2.179917 2.895831 4.209937 4.855402 16 H 2.178622 3.270098 4.470825 4.852178 4.203538 17 S 3.050861 3.059259 4.438849 5.468213 5.463499 18 O 3.895679 3.903801 5.214969 6.241542 6.236445 19 O 3.895624 3.903744 5.214876 6.241426 6.236331 6 7 8 9 10 6 C 0.000000 7 C 2.430565 0.000000 8 C 3.814836 3.119470 0.000000 9 H 3.863568 4.711257 2.595518 0.000000 10 H 3.400533 5.368175 4.585896 2.474761 0.000000 11 H 2.155354 4.585891 5.367189 4.299056 2.494523 12 H 1.090331 2.595025 4.709772 4.953892 4.298910 13 H 2.888745 1.079932 3.775839 5.366161 5.920511 14 H 4.470421 3.770659 1.079278 2.838255 4.965905 15 H 4.470451 3.770746 1.079278 2.838145 4.965838 16 H 2.888688 1.079933 3.775916 5.366190 5.920492 17 S 4.427323 2.360000 2.382804 4.897269 6.486163 18 O 5.202861 3.145464 3.166832 5.611537 7.235320 19 O 5.202772 3.145468 3.166840 5.611448 7.235193 11 12 13 14 15 11 H 0.000000 12 H 2.474442 0.000000 13 H 4.957711 2.828192 0.000000 14 H 5.923920 5.364362 4.190424 0.000000 15 H 5.923913 5.364410 4.568048 1.818747 0.000000 16 H 4.957648 2.828100 1.818033 4.568040 4.190622 17 S 6.479049 4.878913 2.756615 2.773002 2.773014 18 O 7.227451 5.591744 3.054122 3.072584 3.747701 19 O 7.227329 5.591662 3.732367 3.747738 3.072621 16 17 18 19 16 H 0.000000 17 S 2.756620 0.000000 18 O 3.732333 1.422104 0.000000 19 O 3.054144 1.422105 2.531696 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 0.812908 -0.704408 -0.000164 2 6 0 0.819607 0.712114 -0.000124 3 6 0 2.061789 1.384454 -0.000222 4 6 0 3.268716 0.691529 -0.000363 5 6 0 3.261962 -0.707446 -0.000406 6 6 0 2.048384 -1.388720 -0.000305 7 6 0 -0.376748 -1.551139 -0.000065 8 6 0 -0.361810 1.568295 0.000012 9 1 0 2.070265 2.474786 -0.000189 10 1 0 4.211941 1.234760 -0.000440 11 1 0 4.199875 -1.259734 -0.000518 12 1 0 2.046707 -2.479050 -0.000337 13 1 0 -0.602884 -2.088531 -0.909090 14 1 0 -0.592453 2.101880 -0.909346 15 1 0 -0.592196 2.101939 0.909401 16 1 0 -0.602626 -2.088670 0.908943 17 16 0 -2.155568 -0.000204 0.000298 18 8 0 -2.803875 -0.001352 -1.265434 19 8 0 -2.803424 -0.001421 1.266262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3385686 0.5768012 0.5140681 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 329.9359187641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.357924172919E-01 A.U. after 23 cycles NFock= 22 Conv=0.29D-08 -V/T= 1.0010 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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=2.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.80D-06 Max=3.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.60D-07 Max=8.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.31D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.15D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.25D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.86D-09 Max=3.80D-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 -- -1.19541 -1.10736 -1.10339 -0.99771 -0.98855 Alpha occ. eigenvalues -- -0.88769 -0.85332 -0.78020 -0.74313 -0.73146 Alpha occ. eigenvalues -- -0.63008 -0.58325 -0.58282 -0.57858 -0.55773 Alpha occ. eigenvalues -- -0.55375 -0.54532 -0.53993 -0.52421 -0.52275 Alpha occ. eigenvalues -- -0.46983 -0.45992 -0.45865 -0.45347 -0.45024 Alpha occ. eigenvalues -- -0.39316 -0.35843 -0.34800 -0.32249 Alpha virt. eigenvalues -- -0.07463 0.00484 0.00515 0.00916 0.05596 Alpha virt. eigenvalues -- 0.08916 0.09723 0.13586 0.14993 0.16237 Alpha virt. eigenvalues -- 0.17573 0.17750 0.17828 0.18444 0.20216 Alpha virt. eigenvalues -- 0.20397 0.20569 0.21086 0.21829 0.21924 Alpha virt. eigenvalues -- 0.22109 0.22264 0.22832 0.26148 0.26613 Alpha virt. eigenvalues -- 0.26791 0.28527 0.30967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973666 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973637 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167277 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 4.495657 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.492240 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852277 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852305 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848384 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.831210 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831779 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.831781 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831212 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.275157 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.720660 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.720659 Mulliken charges: 1 1 C 0.026334 2 C 0.026363 3 C -0.166896 4 C -0.143490 5 C -0.143431 6 C -0.167277 7 C -0.495657 8 C -0.492240 9 H 0.151717 10 H 0.147723 11 H 0.147695 12 H 0.151616 13 H 0.168790 14 H 0.168221 15 H 0.168219 16 H 0.168788 17 S 1.724843 18 O -0.720660 19 O -0.720659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026334 2 C 0.026363 3 C -0.015180 4 C 0.004233 5 C 0.004264 6 C -0.015661 7 C -0.158078 8 C -0.155800 17 S 1.724843 18 O -0.720660 19 O -0.720659 APT charges: 1 1 C 0.026334 2 C 0.026363 3 C -0.166896 4 C -0.143490 5 C -0.143431 6 C -0.167277 7 C -0.495657 8 C -0.492240 9 H 0.151717 10 H 0.147723 11 H 0.147695 12 H 0.151616 13 H 0.168790 14 H 0.168221 15 H 0.168219 16 H 0.168788 17 S 1.724843 18 O -0.720660 19 O -0.720659 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026334 2 C 0.026363 3 C -0.015180 4 C 0.004233 5 C 0.004264 6 C -0.015661 7 C -0.158078 8 C -0.155800 17 S 1.724843 18 O -0.720660 19 O -0.720659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0407 Y= -0.0076 Z= -0.0005 Tot= 3.0407 N-N= 3.299359187641D+02 E-N=-5.882144252332D+02 KE=-3.414417322208D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.305 1.154 124.735 -0.009 0.002 43.864 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 -0.000112884 0.000031454 -0.000000354 2 6 0.000172557 -0.000110934 -0.000000609 3 6 0.000011847 0.000070311 0.000000533 4 6 -0.000050237 -0.000079091 0.000000020 5 6 -0.000058725 0.000086351 0.000000010 6 6 0.000119184 -0.000040932 0.000000629 7 6 -0.053979328 0.047079191 0.000011181 8 6 -0.054074174 -0.046980300 0.000008762 9 1 0.000017825 -0.000050064 -0.000000025 10 1 0.000001137 -0.000003436 -0.000000038 11 1 0.000013161 -0.000003876 -0.000000026 12 1 0.000011132 0.000035772 -0.000000017 13 1 0.000000766 -0.000011480 0.000011877 14 1 0.000069952 -0.000001659 0.000018120 15 1 0.000070462 -0.000000928 -0.000018480 16 1 0.000001423 -0.000012341 -0.000012358 17 16 0.107942604 -0.000002683 -0.000018104 18 8 -0.000078612 -0.000002695 -0.000096624 19 8 -0.000078094 -0.000002661 0.000095503 ------------------------------------------------------------------- Cartesian Forces: Max 0.107942604 RMS 0.019607165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067891849 RMS 0.009391860 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 --- -0.03226 -0.00308 -0.00231 0.00424 0.00990 Eigenvalues --- 0.01121 0.01153 0.01250 0.01763 0.02227 Eigenvalues --- 0.02260 0.02651 0.02740 0.02850 0.02950 Eigenvalues --- 0.03378 0.03449 0.03702 0.04471 0.04578 Eigenvalues --- 0.05201 0.05202 0.05363 0.06302 0.08744 Eigenvalues --- 0.10906 0.11143 0.11283 0.11311 0.13305 Eigenvalues --- 0.15059 0.15341 0.16515 0.23078 0.25689 Eigenvalues --- 0.25760 0.26207 0.26509 0.27086 0.27177 Eigenvalues --- 0.27772 0.28127 0.39379 0.40149 0.47295 Eigenvalues --- 0.49938 0.51323 0.52588 0.53418 0.54299 Eigenvalues --- 0.68243 Eigenvectors required to have negative eigenvalues: R18 R15 A31 A23 A24 1 0.66379 0.62231 -0.18204 -0.09826 -0.09824 A29 A30 D22 D19 D20 1 -0.09756 -0.09755 0.08533 0.08532 -0.08528 RFO step: Lambda0=7.730628102D-02 Lambda=-1.66580730D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04386389 RMS(Int)= 0.00456150 Iteration 2 RMS(Cart)= 0.00610667 RMS(Int)= 0.00099931 Iteration 3 RMS(Cart)= 0.00001459 RMS(Int)= 0.00099927 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67687 -0.00648 0.00000 0.00049 0.00014 2.67701 R2 2.66892 -0.00030 0.00000 0.00347 0.00343 2.67235 R3 2.75941 -0.00329 0.00000 -0.01000 -0.00996 2.74945 R4 2.66917 -0.00039 0.00000 0.00338 0.00331 2.67248 R5 2.75718 -0.00318 0.00000 -0.01806 -0.01839 2.73879 R6 2.62992 0.00035 0.00000 -0.00169 -0.00165 2.62827 R7 2.06049 -0.00005 0.00000 0.00040 0.00040 2.06089 R8 2.64371 0.00071 0.00000 0.00068 0.00079 2.64450 R9 2.05692 0.00000 0.00000 -0.00001 -0.00001 2.05690 R10 2.62998 0.00035 0.00000 -0.00159 -0.00152 2.62846 R11 2.05685 0.00001 0.00000 0.00000 0.00000 2.05686 R12 2.06043 -0.00004 0.00000 0.00044 0.00044 2.06087 R13 2.04078 0.00000 0.00000 -0.00222 -0.00222 2.03855 R14 2.04078 0.00000 0.00000 -0.00150 -0.00150 2.03928 R15 4.45975 -0.06789 0.00000 0.02701 0.02736 4.48711 R16 2.03954 -0.00003 0.00000 -0.00859 -0.00859 2.03095 R17 2.03954 -0.00003 0.00000 -0.00786 -0.00786 2.03168 R18 4.50285 -0.06775 0.00000 0.24597 0.24593 4.74878 R19 2.68739 0.00012 0.00000 -0.00150 -0.00150 2.68589 R20 2.68739 0.00012 0.00000 -0.00220 -0.00220 2.68519 A1 2.07189 0.00150 0.00000 -0.00298 -0.00293 2.06895 A2 2.19409 -0.00704 0.00000 0.01314 0.01258 2.20667 A3 2.01721 0.00555 0.00000 -0.01016 -0.00967 2.00754 A4 2.07163 0.00159 0.00000 -0.00113 -0.00091 2.07072 A5 2.19318 -0.00708 0.00000 0.00691 0.00594 2.19913 A6 2.01837 0.00550 0.00000 -0.00578 -0.00506 2.01332 A7 2.12431 -0.00141 0.00000 0.00279 0.00261 2.12692 A8 2.07468 0.00072 0.00000 -0.00261 -0.00253 2.07215 A9 2.08420 0.00069 0.00000 -0.00018 -0.00009 2.08411 A10 2.08714 -0.00014 0.00000 -0.00128 -0.00128 2.08586 A11 2.09788 0.00007 0.00000 0.00082 0.00082 2.09870 A12 2.09816 0.00007 0.00000 0.00046 0.00046 2.09862 A13 2.08716 -0.00014 0.00000 -0.00087 -0.00084 2.08632 A14 2.09815 0.00007 0.00000 0.00030 0.00029 2.09844 A15 2.09788 0.00007 0.00000 0.00056 0.00055 2.09843 A16 2.12424 -0.00139 0.00000 0.00347 0.00334 2.12758 A17 2.07508 0.00071 0.00000 -0.00188 -0.00182 2.07326 A18 2.08387 0.00069 0.00000 -0.00159 -0.00153 2.08234 A19 2.04777 -0.00001 0.00000 0.01612 0.01610 2.06387 A20 2.04776 -0.00001 0.00000 0.00797 0.00833 2.05609 A21 1.80596 0.00008 0.00000 0.03794 0.03817 1.84414 A22 2.00097 0.00000 0.00000 0.02365 0.02056 2.02153 A23 1.74094 -0.00002 0.00000 -0.06761 -0.06701 1.67392 A24 1.74094 -0.00002 0.00000 -0.04837 -0.04940 1.69154 A25 2.05226 -0.00003 0.00000 0.03418 0.03026 2.08252 A26 2.05225 -0.00003 0.00000 0.02590 0.02310 2.07535 A27 1.79597 0.00003 0.00000 -0.01314 -0.01338 1.78260 A28 2.00410 0.00001 0.00000 0.03754 0.03079 2.03489 A29 1.73621 0.00003 0.00000 -0.08439 -0.08373 1.65249 A30 1.73623 0.00003 0.00000 -0.06384 -0.06299 1.67324 A31 1.43557 0.01402 0.00000 -0.04486 -0.04507 1.39050 A32 1.92085 -0.00310 0.00000 -0.01200 -0.01207 1.90878 A33 1.92085 -0.00309 0.00000 0.00329 0.00300 1.92385 A34 1.92155 -0.00308 0.00000 -0.00717 -0.00749 1.91407 A35 1.92156 -0.00308 0.00000 0.00864 0.00819 1.92975 A36 2.19523 0.00239 0.00000 0.02511 0.02512 2.22035 D1 0.00000 0.00000 0.00000 -0.00013 -0.00044 -0.00044 D2 3.14159 0.00000 0.00000 0.00781 0.00709 -3.13451 D3 3.14158 0.00000 0.00000 -0.00806 -0.00838 3.13320 D4 -0.00001 0.00000 0.00000 -0.00012 -0.00086 -0.00087 D5 0.00000 0.00000 0.00000 -0.00437 -0.00408 -0.00408 D6 -3.14159 0.00000 0.00000 -0.00125 -0.00113 3.14047 D7 -3.14159 0.00000 0.00000 0.00278 0.00297 -3.13862 D8 0.00001 0.00000 0.00000 0.00589 0.00593 0.00593 D9 1.89626 0.00002 0.00000 -0.09182 -0.09239 1.80387 D10 -1.89638 -0.00002 0.00000 -0.00999 -0.01030 -1.90668 D11 -0.00006 0.00000 0.00000 -0.04107 -0.04235 -0.04241 D12 -1.24534 0.00002 0.00000 -0.09954 -0.10009 -1.34543 D13 1.24521 -0.00002 0.00000 -0.01771 -0.01800 1.22721 D14 3.14153 0.00000 0.00000 -0.04879 -0.05006 3.09147 D15 0.00001 0.00000 0.00000 0.00454 0.00468 0.00468 D16 -3.14159 0.00000 0.00000 0.00136 0.00134 -3.14025 D17 -3.14159 0.00000 0.00000 -0.00261 -0.00206 3.13954 D18 0.00000 0.00000 0.00000 -0.00580 -0.00540 -0.00540 D19 -1.88621 -0.00004 0.00000 0.13623 0.13773 -1.74848 D20 1.88636 0.00004 0.00000 -0.03347 -0.03448 1.85188 D21 0.00007 0.00000 0.00000 0.04073 0.04047 0.04054 D22 1.25538 -0.00004 0.00000 0.14395 0.14504 1.40042 D23 -1.25523 0.00004 0.00000 -0.02575 -0.02717 -1.28240 D24 -3.14152 0.00000 0.00000 0.04846 0.04778 -3.09374 D25 0.00000 0.00000 0.00000 -0.00450 -0.00441 -0.00442 D26 3.14159 0.00000 0.00000 -0.00464 -0.00469 3.13689 D27 -3.14159 0.00000 0.00000 -0.00130 -0.00105 3.14054 D28 0.00000 0.00000 0.00000 -0.00145 -0.00133 -0.00133 D29 0.00000 0.00000 0.00000 -0.00004 -0.00016 -0.00016 D30 3.14159 0.00000 0.00000 -0.00016 -0.00025 3.14134 D31 3.14159 0.00000 0.00000 0.00011 0.00012 -3.14147 D32 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 D33 0.00000 0.00000 0.00000 0.00449 0.00443 0.00443 D34 -3.14159 0.00000 0.00000 0.00136 0.00146 -3.14013 D35 -3.14159 0.00000 0.00000 0.00462 0.00452 -3.13707 D36 0.00000 0.00000 0.00000 0.00148 0.00155 0.00155 D37 0.00007 0.00000 0.00000 0.04411 0.04360 0.04367 D38 1.89605 0.00154 0.00000 0.02151 0.02160 1.91765 D39 -1.89592 -0.00154 0.00000 0.05021 0.05004 -1.84588 D40 -2.11777 -0.00001 0.00000 0.03949 0.04002 -2.07776 D41 -0.22179 0.00153 0.00000 0.01688 0.01801 -0.20378 D42 2.26942 -0.00154 0.00000 0.04558 0.04646 2.31588 D43 2.11790 0.00001 0.00000 0.04730 0.04579 2.16369 D44 -2.26930 0.00154 0.00000 0.02469 0.02378 -2.24551 D45 0.22191 -0.00153 0.00000 0.05340 0.05223 0.27414 D46 -0.00007 0.00000 0.00000 -0.04409 -0.04346 -0.04353 D47 -1.89529 -0.00154 0.00000 -0.01620 -0.01617 -1.91146 D48 1.89515 0.00154 0.00000 -0.05602 -0.05586 1.83929 D49 2.11744 -0.00002 0.00000 -0.04281 -0.04314 2.07430 D50 0.22222 -0.00155 0.00000 -0.01492 -0.01585 0.20637 D51 -2.27052 0.00152 0.00000 -0.05474 -0.05554 -2.32606 D52 -2.11758 0.00002 0.00000 -0.04404 -0.04263 -2.16022 D53 2.27038 -0.00152 0.00000 -0.01615 -0.01534 2.25504 D54 -0.22236 0.00155 0.00000 -0.05597 -0.05503 -0.27739 Item Value Threshold Converged? Maximum Force 0.067892 0.000450 NO RMS Force 0.009392 0.000300 NO Maximum Displacement 0.158792 0.001800 NO RMS Displacement 0.046744 0.001200 NO Predicted change in Energy= 1.884868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942872 -0.186945 -0.020197 2 6 0 -1.920240 1.229489 -0.020366 3 6 0 -0.668666 1.887501 0.003971 4 6 0 0.530706 1.183542 0.022338 5 6 0 0.508817 -0.215696 0.022138 6 6 0 -0.711776 -0.882389 0.003773 7 6 0 -3.127037 -1.032198 -0.033300 8 6 0 -3.078900 2.100002 -0.034712 9 1 0 -0.649710 2.977911 0.005151 10 1 0 1.479391 1.716977 0.036496 11 1 0 1.440433 -0.778367 0.036170 12 1 0 -0.724524 -1.972877 0.005069 13 1 0 -3.404689 -1.507762 -0.960910 14 1 0 -3.388961 2.548235 -0.960994 15 1 0 -3.348583 2.621191 0.866129 16 1 0 -3.364135 -1.580451 0.865447 17 16 0 -4.976781 0.454701 0.042336 18 8 0 -5.646511 0.437913 -1.211180 19 8 0 -5.569397 0.436369 1.333671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416614 0.000000 3 C 2.434647 1.414217 0.000000 4 C 2.828185 2.451748 1.390822 0.000000 5 C 2.452222 2.826780 2.410442 1.399410 0.000000 6 C 1.414148 2.433310 2.770225 2.410846 1.390922 7 C 1.454947 2.563543 3.817017 4.276877 3.726819 8 C 2.553604 1.449307 2.419893 3.724568 4.270527 9 H 3.418950 2.161453 1.090576 2.147891 3.397293 10 H 3.916633 3.434876 2.155060 1.088465 2.162740 11 H 3.435071 3.915202 3.399440 2.162611 1.088442 12 H 2.162074 3.418410 3.860782 3.396893 2.146883 13 H 2.183211 3.252806 4.465940 4.867980 4.236903 14 H 3.233803 2.186553 2.961036 4.265339 4.878374 15 H 3.263009 2.182401 2.909222 4.222286 4.862076 16 H 2.178581 3.281045 4.475979 4.849771 4.192074 17 S 3.101649 3.153834 4.540291 5.555539 5.526447 18 O 3.940283 3.991206 5.325114 6.343149 6.311604 19 O 3.920862 3.972253 5.281198 6.284036 6.252198 6 7 8 9 10 6 C 0.000000 7 C 2.420187 0.000000 8 C 3.807810 3.132570 0.000000 9 H 3.860800 4.713767 2.583268 0.000000 10 H 3.399851 5.364887 4.574909 2.474674 0.000000 11 H 2.154965 4.575045 5.358583 4.298755 2.495648 12 H 1.090563 2.580391 4.704573 4.951353 4.298052 13 H 2.928052 1.078755 3.738976 5.352050 5.937002 14 H 4.457273 3.707927 1.074732 2.936248 5.038535 15 H 4.468947 3.768993 1.075120 2.855249 4.981488 16 H 2.874853 1.079140 3.799656 5.374652 5.917764 17 S 4.469851 2.374478 2.512947 5.009143 6.578414 18 O 5.250802 3.145851 3.277079 5.735771 7.346508 19 O 5.206172 3.160762 3.292829 5.694534 7.280661 11 12 13 14 15 11 H 0.000000 12 H 2.472825 0.000000 13 H 5.000140 2.886647 0.000000 14 H 5.948418 5.336006 4.056027 0.000000 15 H 5.931316 5.360277 4.515471 1.829025 0.000000 16 H 4.941145 2.803889 1.828253 4.514704 4.201671 17 S 6.534611 4.896551 2.707256 2.812601 2.832551 18 O 7.297945 5.614011 2.978934 3.100417 3.789775 19 O 7.231653 5.571574 3.705496 3.805229 3.150248 16 17 18 19 16 H 0.000000 17 S 2.723965 0.000000 18 O 3.687196 1.421310 0.000000 19 O 3.024892 1.420942 2.546020 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 0.817781 -0.684935 -0.030913 2 6 0 0.860624 0.731030 -0.028758 3 6 0 2.121325 1.371067 0.002815 4 6 0 3.310422 0.650029 0.026033 5 6 0 3.268568 -0.748752 0.023539 6 6 0 2.038692 -1.397921 -0.001922 7 6 0 -0.378246 -1.513174 -0.051210 8 6 0 -0.285409 1.618019 -0.047493 9 1 0 2.155833 2.461093 0.005792 10 1 0 4.266541 1.169842 0.045730 11 1 0 4.191979 -1.324688 0.041314 12 1 0 2.010377 -2.488116 -0.002392 13 1 0 -0.658031 -1.983341 -0.980928 14 1 0 -0.584423 2.072013 -0.974601 15 1 0 -0.552112 2.141662 0.852812 16 1 0 -0.627619 -2.059324 0.845493 17 16 0 -2.206936 -0.000129 0.017570 18 8 0 -2.870584 -0.005485 -1.239278 19 8 0 -2.806180 -0.011923 1.305919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315744 0.5629697 0.5034694 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 328.8102625451 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000806 -0.001400 0.004215 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.544074840376E-01 A.U. after 19 cycles NFock= 18 Conv=0.88D-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 0.000908443 -0.001810019 -0.000298971 2 6 0.001627196 0.001141878 -0.000269925 3 6 0.000256574 0.000035298 0.000578888 4 6 -0.000175554 -0.000092724 0.000002183 5 6 -0.000194761 0.000110523 0.000010287 6 6 0.000324288 -0.000006884 0.000556415 7 6 -0.053030637 0.041618692 0.002062529 8 6 -0.050221192 -0.041920271 0.001916619 9 1 0.000002237 -0.000068023 -0.000012664 10 1 0.000004085 -0.000011411 -0.000041949 11 1 0.000018839 0.000003461 -0.000044920 12 1 -0.000017635 0.000055117 -0.000022708 13 1 0.001255848 -0.000914341 -0.000187079 14 1 0.000733682 0.000736032 -0.000532706 15 1 0.001333386 0.001711379 0.000097317 16 1 0.001643609 -0.001724229 -0.000303322 17 16 0.097159140 0.001523225 -0.003683318 18 8 -0.000899936 -0.000181135 0.000276806 19 8 -0.000727612 -0.000206568 -0.000103483 ------------------------------------------------------------------- Cartesian Forces: Max 0.097159140 RMS 0.017924053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059510835 RMS 0.008143580 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 --- -0.03698 -0.00317 -0.00243 0.00424 0.00985 Eigenvalues --- 0.01121 0.01153 0.01249 0.01763 0.02226 Eigenvalues --- 0.02258 0.02651 0.02740 0.02849 0.02949 Eigenvalues --- 0.03398 0.03448 0.03699 0.04464 0.04575 Eigenvalues --- 0.05173 0.05198 0.05358 0.06307 0.08740 Eigenvalues --- 0.10906 0.11104 0.11281 0.11299 0.13288 Eigenvalues --- 0.15059 0.15340 0.16514 0.23070 0.25689 Eigenvalues --- 0.25759 0.26207 0.26508 0.27080 0.27172 Eigenvalues --- 0.27771 0.28127 0.39373 0.40119 0.47279 Eigenvalues --- 0.49938 0.51323 0.52581 0.53417 0.54299 Eigenvalues --- 0.68239 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D22 D19 1 -0.68605 -0.59835 0.17812 -0.10966 -0.10759 A29 A23 A24 A30 D12 1 0.10551 0.10147 0.09603 0.09426 0.09105 RFO step: Lambda0=6.439099300D-02 Lambda=-1.50863101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.04252243 RMS(Int)= 0.00590403 Iteration 2 RMS(Cart)= 0.00826352 RMS(Int)= 0.00080991 Iteration 3 RMS(Cart)= 0.00002493 RMS(Int)= 0.00080975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67701 -0.00393 0.00000 0.00238 0.00226 2.67927 R2 2.67235 -0.00023 0.00000 0.00296 0.00295 2.67530 R3 2.74945 -0.00198 0.00000 -0.00717 -0.00699 2.74247 R4 2.67248 -0.00027 0.00000 0.00250 0.00245 2.67494 R5 2.73879 -0.00131 0.00000 -0.01663 -0.01689 2.72190 R6 2.62827 0.00018 0.00000 -0.00159 -0.00157 2.62670 R7 2.06089 -0.00007 0.00000 0.00027 0.00027 2.06116 R8 2.64450 0.00059 0.00000 0.00065 0.00071 2.64521 R9 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R10 2.62846 0.00020 0.00000 -0.00146 -0.00142 2.62704 R11 2.05686 0.00001 0.00000 0.00009 0.00009 2.05695 R12 2.06087 -0.00005 0.00000 0.00038 0.00038 2.06125 R13 2.03855 0.00024 0.00000 -0.00042 -0.00042 2.03814 R14 2.03928 0.00026 0.00000 0.00081 0.00081 2.04009 R15 4.48711 -0.05951 0.00000 -0.01697 -0.01667 4.47044 R16 2.03095 0.00055 0.00000 -0.00686 -0.00686 2.02408 R17 2.03168 0.00058 0.00000 -0.00565 -0.00565 2.02604 R18 4.74878 -0.05819 0.00000 0.26198 0.26178 5.01056 R19 2.68589 0.00018 0.00000 -0.00115 -0.00115 2.68474 R20 2.68519 0.00021 0.00000 -0.00193 -0.00193 2.68326 A1 2.06895 0.00104 0.00000 -0.00382 -0.00386 2.06510 A2 2.20667 -0.00571 0.00000 0.01119 0.01100 2.21767 A3 2.00754 0.00467 0.00000 -0.00743 -0.00726 2.00028 A4 2.07072 0.00118 0.00000 -0.00006 0.00010 2.07082 A5 2.19913 -0.00593 0.00000 0.00130 0.00063 2.19975 A6 2.01332 0.00475 0.00000 -0.00131 -0.00083 2.01249 A7 2.12692 -0.00118 0.00000 0.00196 0.00184 2.12876 A8 2.07215 0.00059 0.00000 -0.00221 -0.00215 2.07000 A9 2.08411 0.00059 0.00000 0.00023 0.00029 2.08439 A10 2.08586 0.00004 0.00000 -0.00110 -0.00110 2.08476 A11 2.09870 -0.00001 0.00000 0.00077 0.00077 2.09947 A12 2.09862 -0.00003 0.00000 0.00033 0.00033 2.09895 A13 2.08632 0.00006 0.00000 -0.00034 -0.00032 2.08600 A14 2.09844 -0.00004 0.00000 0.00000 -0.00001 2.09843 A15 2.09843 -0.00002 0.00000 0.00034 0.00033 2.09876 A16 2.12758 -0.00114 0.00000 0.00331 0.00326 2.13084 A17 2.07326 0.00055 0.00000 -0.00180 -0.00178 2.07148 A18 2.08234 0.00059 0.00000 -0.00152 -0.00149 2.08085 A19 2.06387 -0.00036 0.00000 0.01109 0.01156 2.07543 A20 2.05609 -0.00072 0.00000 -0.00148 -0.00111 2.05499 A21 1.84414 -0.00016 0.00000 0.04628 0.04652 1.89065 A22 2.02153 -0.00018 0.00000 0.01159 0.01003 2.03156 A23 1.67392 0.00103 0.00000 -0.05502 -0.05452 1.61940 A24 1.69154 0.00147 0.00000 -0.03157 -0.03240 1.65914 A25 2.08252 -0.00010 0.00000 0.02869 0.02462 2.10714 A26 2.07535 -0.00051 0.00000 0.01658 0.01410 2.08945 A27 1.78260 -0.00055 0.00000 -0.01998 -0.02030 1.76230 A28 2.03489 -0.00011 0.00000 0.01976 0.01454 2.04943 A29 1.65249 0.00080 0.00000 -0.08089 -0.08027 1.57222 A30 1.67324 0.00143 0.00000 -0.04538 -0.04437 1.62887 A31 1.39050 0.01233 0.00000 -0.04184 -0.04218 1.34832 A32 1.90878 -0.00259 0.00000 -0.01579 -0.01575 1.89303 A33 1.92385 -0.00238 0.00000 0.00465 0.00460 1.92845 A34 1.91407 -0.00241 0.00000 -0.00763 -0.00813 1.90594 A35 1.92975 -0.00214 0.00000 0.01622 0.01595 1.94570 A36 2.22035 0.00140 0.00000 0.01885 0.01876 2.23911 D1 -0.00044 0.00000 0.00000 -0.00095 -0.00127 -0.00171 D2 -3.13451 0.00012 0.00000 0.00978 0.00908 -3.12542 D3 3.13320 -0.00011 0.00000 -0.01195 -0.01240 3.12080 D4 -0.00087 0.00001 0.00000 -0.00121 -0.00204 -0.00291 D5 -0.00408 -0.00008 0.00000 -0.00554 -0.00527 -0.00935 D6 3.14047 -0.00003 0.00000 -0.00124 -0.00114 3.13933 D7 -3.13862 0.00007 0.00000 0.00414 0.00442 -3.13420 D8 0.00593 0.00011 0.00000 0.00844 0.00855 0.01448 D9 1.80387 0.00098 0.00000 -0.07121 -0.07139 1.73249 D10 -1.90668 -0.00138 0.00000 -0.02889 -0.02923 -1.93591 D11 -0.04241 -0.00001 0.00000 -0.03858 -0.03972 -0.08213 D12 -1.34543 0.00086 0.00000 -0.08186 -0.08215 -1.42758 D13 1.22721 -0.00150 0.00000 -0.03954 -0.04000 1.18721 D14 3.09147 -0.00013 0.00000 -0.04923 -0.05049 3.04099 D15 0.00468 0.00008 0.00000 0.00685 0.00702 0.01170 D16 -3.14025 0.00003 0.00000 0.00194 0.00194 -3.13831 D17 3.13954 -0.00007 0.00000 -0.00274 -0.00224 3.13730 D18 -0.00540 -0.00011 0.00000 -0.00766 -0.00731 -0.01271 D19 -1.74848 -0.00061 0.00000 0.13378 0.13479 -1.61369 D20 1.85188 0.00114 0.00000 -0.02646 -0.02708 1.82480 D21 0.04054 -0.00004 0.00000 0.03435 0.03377 0.07431 D22 1.40042 -0.00049 0.00000 0.14420 0.14484 1.54526 D23 -1.28240 0.00127 0.00000 -0.01604 -0.01703 -1.29943 D24 -3.09374 0.00009 0.00000 0.04477 0.04382 -3.04992 D25 -0.00442 -0.00007 0.00000 -0.00628 -0.00622 -0.01063 D26 3.13689 -0.00006 0.00000 -0.00687 -0.00693 3.12996 D27 3.14054 -0.00003 0.00000 -0.00133 -0.00110 3.13945 D28 -0.00133 -0.00002 0.00000 -0.00192 -0.00181 -0.00314 D29 -0.00016 0.00000 0.00000 -0.00029 -0.00041 -0.00057 D30 3.14134 0.00001 0.00000 -0.00063 -0.00070 3.14064 D31 -3.14147 -0.00001 0.00000 0.00030 0.00030 -3.14117 D32 0.00003 0.00000 0.00000 -0.00004 0.00002 0.00005 D33 0.00443 0.00007 0.00000 0.00623 0.00619 0.01062 D34 -3.14013 0.00003 0.00000 0.00191 0.00204 -3.13809 D35 -3.13707 0.00007 0.00000 0.00657 0.00648 -3.13059 D36 0.00155 0.00002 0.00000 0.00225 0.00233 0.00388 D37 0.04367 0.00040 0.00000 0.03765 0.03734 0.08101 D38 1.91765 0.00189 0.00000 0.01779 0.01793 1.93558 D39 -1.84588 -0.00152 0.00000 0.03437 0.03431 -1.81157 D40 -2.07776 0.00044 0.00000 0.03369 0.03404 -2.04371 D41 -0.20378 0.00192 0.00000 0.01383 0.01463 -0.18914 D42 2.31588 -0.00149 0.00000 0.03041 0.03102 2.34690 D43 2.16369 0.00017 0.00000 0.03784 0.03686 2.20055 D44 -2.24551 0.00165 0.00000 0.01799 0.01745 -2.22806 D45 0.27414 -0.00176 0.00000 0.03457 0.03384 0.30798 D46 -0.04353 -0.00039 0.00000 -0.03718 -0.03667 -0.08020 D47 -1.91146 -0.00175 0.00000 -0.00768 -0.00777 -1.91923 D48 1.83929 0.00135 0.00000 -0.04738 -0.04748 1.79182 D49 2.07430 -0.00038 0.00000 -0.03605 -0.03593 2.03837 D50 0.20637 -0.00174 0.00000 -0.00656 -0.00702 0.19934 D51 -2.32606 0.00136 0.00000 -0.04626 -0.04673 -2.37279 D52 -2.16022 -0.00016 0.00000 -0.03538 -0.03420 -2.19441 D53 2.25504 -0.00152 0.00000 -0.00588 -0.00530 2.24975 D54 -0.27739 0.00158 0.00000 -0.04558 -0.04501 -0.32239 Item Value Threshold Converged? Maximum Force 0.059511 0.000450 NO RMS Force 0.008144 0.000300 NO Maximum Displacement 0.158090 0.001800 NO RMS Displacement 0.047136 0.001200 NO Predicted change in Energy= 1.447379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941340 -0.159695 -0.041297 2 6 0 -1.896853 1.257417 -0.042445 3 6 0 -0.634962 1.896838 0.007127 4 6 0 0.553773 1.177317 0.042759 5 6 0 0.511593 -0.221832 0.042535 6 6 0 -0.717708 -0.870033 0.007395 7 6 0 -3.126053 -0.997610 -0.063247 8 6 0 -3.034139 2.140888 -0.069308 9 1 0 -0.601755 2.987051 0.009349 10 1 0 1.509643 1.697268 0.069671 11 1 0 1.434727 -0.797956 0.069324 12 1 0 -0.745063 -1.960450 0.010711 13 1 0 -3.445805 -1.424104 -1.000851 14 1 0 -3.421449 2.506390 -0.998638 15 1 0 -3.330512 2.653031 0.824750 16 1 0 -3.356786 -1.565038 0.825717 17 16 0 -5.028798 0.400542 0.081868 18 8 0 -5.711127 0.362482 -1.163673 19 8 0 -5.580824 0.354642 1.389283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417810 0.000000 3 C 2.436862 1.415516 0.000000 4 C 2.832006 2.453415 1.389990 0.000000 5 C 2.455152 2.827722 2.409275 1.399785 0.000000 6 C 1.415707 2.432881 2.768108 2.410302 1.390172 7 C 1.451251 2.568368 3.819466 4.275823 3.720952 8 C 2.547091 1.440369 2.412769 3.716738 4.262296 9 H 3.420389 2.161387 1.090721 2.147440 3.396701 10 H 3.920448 3.436605 2.154778 1.088467 2.163282 11 H 3.437651 3.916181 3.398440 2.162981 1.088491 12 H 2.162523 3.418203 3.858861 3.396113 2.145458 13 H 2.186981 3.241658 4.466040 4.883967 4.265572 14 H 3.196127 2.190578 3.024504 4.318951 4.898577 15 H 3.254421 2.180629 2.916560 4.228110 4.861940 16 H 2.174900 3.294141 4.479175 4.840042 4.169164 17 S 3.140292 3.249426 4.642229 5.636489 5.575377 18 O 3.967832 4.075138 5.430698 6.431828 6.365422 19 O 3.944229 4.054194 5.361928 6.334288 6.266067 6 7 8 9 10 6 C 0.000000 7 C 2.412756 0.000000 8 C 3.799655 3.139850 0.000000 9 H 3.858826 4.717507 2.576562 0.000000 10 H 3.399412 5.363741 4.567501 2.474910 0.000000 11 H 2.154532 4.567072 5.350400 4.298503 2.496348 12 H 1.090766 2.569366 4.697578 4.949576 4.297218 13 H 2.960754 1.078535 3.707615 5.344849 5.953608 14 H 4.441007 3.638713 1.071100 3.032779 5.109954 15 H 4.461702 3.762648 1.072132 2.867501 4.991064 16 H 2.849108 1.079569 3.826103 5.383138 5.907316 17 S 4.495042 2.365656 2.651476 5.127768 6.665798 18 O 5.274915 3.121441 3.395089 5.862596 7.445960 19 O 5.201859 3.156633 3.435661 5.798700 7.336126 11 12 13 14 15 11 H 0.000000 12 H 2.471096 0.000000 13 H 5.035566 2.933416 0.000000 14 H 5.970066 5.304195 3.930570 0.000000 15 H 5.931903 5.350832 4.468684 1.831534 0.000000 16 H 4.911124 2.764359 1.834158 4.461948 4.218151 17 S 6.573714 4.891803 2.647165 2.861059 2.917148 18 O 7.343713 5.606869 2.889651 3.141051 3.855875 19 O 7.231094 5.535765 3.665376 3.872348 3.265761 16 17 18 19 16 H 0.000000 17 S 2.685599 0.000000 18 O 3.635372 1.420702 0.000000 19 O 2.991509 1.419920 2.556291 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 0.816047 -0.659005 -0.063036 2 6 0 0.907156 0.755846 -0.053951 3 6 0 2.188867 1.352967 0.012001 4 6 0 3.352877 0.594419 0.053913 5 6 0 3.264678 -0.802547 0.043603 6 6 0 2.015109 -1.409612 -0.007670 7 6 0 -0.395331 -1.457236 -0.102011 8 6 0 -0.200125 1.676496 -0.085472 9 1 0 2.257912 2.441453 0.022085 10 1 0 4.325035 1.082378 0.093480 11 1 0 4.168048 -1.408962 0.075149 12 1 0 1.951852 -2.498533 -0.012163 13 1 0 -0.719838 -1.866750 -1.045533 14 1 0 -0.566165 2.060703 -1.015878 15 1 0 -0.488139 2.192214 0.809262 16 1 0 -0.653224 -2.022609 0.780777 17 16 0 -2.252351 0.001909 0.034745 18 8 0 -2.923451 -0.005400 -1.217440 19 8 0 -2.818242 -0.034400 1.336521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3244794 0.5508035 0.4941406 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 327.8390719694 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002940 -0.000898 0.005465 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.684506345335E-01 A.U. after 20 cycles NFock= 19 Conv=0.24D-08 -V/T= 1.0020 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 0.000381490 -0.003748709 -0.001172473 2 6 0.001983909 0.002139546 -0.000916029 3 6 0.001156048 -0.000034123 0.001777290 4 6 -0.000542695 0.000529060 0.000008623 5 6 -0.000607514 -0.000452580 0.000040373 6 6 0.001136222 0.000021696 0.001676651 7 6 -0.048827691 0.036114946 0.003584378 8 6 -0.042991784 -0.036353244 0.003055259 9 1 0.000004034 -0.000071040 -0.000043851 10 1 0.000012948 -0.000014888 -0.000130355 11 1 0.000035658 0.000000606 -0.000142232 12 1 -0.000033729 0.000055910 -0.000074282 13 1 0.001818780 -0.000944699 -0.000532996 14 1 0.000257716 0.000435996 -0.001402039 15 1 0.002342142 0.003559126 0.000314520 16 1 0.002917722 -0.003202464 -0.000821251 17 16 0.083177211 0.003028632 -0.005594560 18 8 -0.001303581 -0.000473037 0.000413853 19 8 -0.000916886 -0.000590733 -0.000040878 ------------------------------------------------------------------- Cartesian Forces: Max 0.083177211 RMS 0.015628250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050595805 RMS 0.006824988 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 --- -0.04532 -0.00393 -0.00158 0.00424 0.00964 Eigenvalues --- 0.01120 0.01151 0.01249 0.01762 0.02225 Eigenvalues --- 0.02253 0.02651 0.02738 0.02844 0.02949 Eigenvalues --- 0.03425 0.03446 0.03691 0.04443 0.04562 Eigenvalues --- 0.05105 0.05181 0.05352 0.06311 0.08732 Eigenvalues --- 0.10906 0.11015 0.11274 0.11288 0.13244 Eigenvalues --- 0.15058 0.15337 0.16509 0.23034 0.25688 Eigenvalues --- 0.25759 0.26206 0.26504 0.27059 0.27161 Eigenvalues --- 0.27770 0.28127 0.39334 0.40046 0.47242 Eigenvalues --- 0.49938 0.51322 0.52561 0.53416 0.54297 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D22 D19 1 0.70014 0.57288 -0.17593 0.14479 0.13771 A29 D12 A23 D9 A24 1 -0.11999 -0.10793 -0.10575 -0.10144 -0.08787 RFO step: Lambda0=4.790861733D-02 Lambda=-1.99259255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.05404278 RMS(Int)= 0.00553555 Iteration 2 RMS(Cart)= 0.00764123 RMS(Int)= 0.00071186 Iteration 3 RMS(Cart)= 0.00002250 RMS(Int)= 0.00071172 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67927 -0.00185 0.00000 0.00429 0.00417 2.68344 R2 2.67530 0.00029 0.00000 0.00586 0.00584 2.68114 R3 2.74247 -0.00197 0.00000 -0.01097 -0.01071 2.73176 R4 2.67494 0.00034 0.00000 0.00473 0.00467 2.67961 R5 2.72190 -0.00026 0.00000 -0.01639 -0.01670 2.70520 R6 2.62670 -0.00030 0.00000 -0.00437 -0.00434 2.62236 R7 2.06116 -0.00007 0.00000 0.00013 0.00013 2.06129 R8 2.64521 0.00091 0.00000 0.00352 0.00360 2.64881 R9 2.05690 0.00000 0.00000 0.00002 0.00002 2.05692 R10 2.62704 -0.00024 0.00000 -0.00423 -0.00418 2.62287 R11 2.05695 0.00003 0.00000 0.00029 0.00029 2.05724 R12 2.06125 -0.00006 0.00000 0.00040 0.00040 2.06165 R13 2.03814 0.00030 0.00000 -0.00038 -0.00038 2.03776 R14 2.04009 0.00038 0.00000 0.00222 0.00222 2.04231 R15 4.47044 -0.05060 0.00000 -0.01780 -0.01742 4.45303 R16 2.02408 0.00127 0.00000 -0.00197 -0.00197 2.02211 R17 2.02604 0.00131 0.00000 0.00025 0.00025 2.02629 R18 5.01056 -0.04770 0.00000 0.25694 0.25667 5.26723 R19 2.68474 0.00028 0.00000 -0.00068 -0.00068 2.68406 R20 2.68326 0.00034 0.00000 -0.00206 -0.00206 2.68120 A1 2.06510 0.00058 0.00000 -0.00566 -0.00570 2.05940 A2 2.21767 -0.00447 0.00000 0.00821 0.00789 2.22556 A3 2.00028 0.00389 0.00000 -0.00286 -0.00268 1.99760 A4 2.07082 0.00079 0.00000 0.00092 0.00109 2.07191 A5 2.19975 -0.00493 0.00000 -0.00488 -0.00585 2.19390 A6 2.01249 0.00414 0.00000 0.00367 0.00432 2.01681 A7 2.12876 -0.00095 0.00000 0.00135 0.00117 2.12993 A8 2.07000 0.00048 0.00000 -0.00280 -0.00273 2.06727 A9 2.08439 0.00047 0.00000 0.00138 0.00144 2.08584 A10 2.08476 0.00020 0.00000 -0.00088 -0.00089 2.08387 A11 2.09947 -0.00008 0.00000 0.00182 0.00182 2.10129 A12 2.09895 -0.00012 0.00000 -0.00094 -0.00093 2.09802 A13 2.08600 0.00025 0.00000 0.00040 0.00041 2.08641 A14 2.09843 -0.00014 0.00000 -0.00151 -0.00152 2.09691 A15 2.09876 -0.00011 0.00000 0.00112 0.00111 2.09987 A16 2.13084 -0.00087 0.00000 0.00366 0.00357 2.13441 A17 2.07148 0.00040 0.00000 -0.00351 -0.00349 2.06799 A18 2.08085 0.00047 0.00000 -0.00020 -0.00017 2.08068 A19 2.07543 -0.00059 0.00000 0.01435 0.01511 2.09054 A20 2.05499 -0.00128 0.00000 -0.01094 -0.01091 2.04407 A21 1.89065 0.00008 0.00000 0.05102 0.05099 1.94165 A22 2.03156 -0.00010 0.00000 0.00601 0.00511 2.03668 A23 1.61940 0.00147 0.00000 -0.05745 -0.05673 1.56267 A24 1.65914 0.00239 0.00000 -0.01369 -0.01441 1.64473 A25 2.10714 0.00007 0.00000 0.02748 0.02329 2.13043 A26 2.08945 -0.00078 0.00000 0.00406 0.00298 2.09243 A27 1.76230 -0.00086 0.00000 -0.01619 -0.01674 1.74555 A28 2.04943 0.00004 0.00000 0.00371 0.00056 2.04999 A29 1.57222 0.00076 0.00000 -0.09652 -0.09592 1.47630 A30 1.62887 0.00250 0.00000 -0.00942 -0.00829 1.62057 A31 1.34832 0.01011 0.00000 -0.04586 -0.04634 1.30198 A32 1.89303 -0.00218 0.00000 -0.02738 -0.02742 1.86561 A33 1.92845 -0.00181 0.00000 0.01085 0.01105 1.93949 A34 1.90594 -0.00181 0.00000 -0.01618 -0.01726 1.88868 A35 1.94570 -0.00115 0.00000 0.03429 0.03411 1.97981 A36 2.23911 0.00072 0.00000 0.01567 0.01543 2.25454 D1 -0.00171 0.00001 0.00000 -0.00123 -0.00165 -0.00337 D2 -3.12542 0.00027 0.00000 0.01948 0.01854 -3.10688 D3 3.12080 -0.00023 0.00000 -0.02228 -0.02294 3.09786 D4 -0.00291 0.00003 0.00000 -0.00157 -0.00274 -0.00565 D5 -0.00935 -0.00020 0.00000 -0.01135 -0.01103 -0.02038 D6 3.13933 -0.00004 0.00000 -0.00213 -0.00202 3.13731 D7 -3.13420 0.00010 0.00000 0.00699 0.00740 -3.12680 D8 0.01448 0.00025 0.00000 0.01621 0.01640 0.03088 D9 1.73249 0.00129 0.00000 -0.08712 -0.08721 1.64527 D10 -1.93591 -0.00267 0.00000 -0.06659 -0.06680 -2.00271 D11 -0.08213 -0.00030 0.00000 -0.05608 -0.05747 -0.13961 D12 -1.42758 0.00103 0.00000 -0.10753 -0.10789 -1.53547 D13 1.18721 -0.00293 0.00000 -0.08699 -0.08748 1.09973 D14 3.04099 -0.00056 0.00000 -0.07648 -0.07815 2.96284 D15 0.01170 0.00018 0.00000 0.01310 0.01334 0.02504 D16 -3.13831 0.00006 0.00000 0.00316 0.00320 -3.13511 D17 3.13730 -0.00014 0.00000 -0.00551 -0.00494 3.13236 D18 -0.01271 -0.00026 0.00000 -0.01545 -0.01508 -0.02779 D19 -1.61369 -0.00031 0.00000 0.16268 0.16344 -1.45025 D20 1.82480 0.00230 0.00000 0.02479 0.02452 1.84932 D21 0.07431 0.00009 0.00000 0.04474 0.04378 0.11809 D22 1.54526 -0.00003 0.00000 0.18281 0.18310 1.72837 D23 -1.29943 0.00258 0.00000 0.04492 0.04418 -1.25525 D24 -3.04992 0.00037 0.00000 0.06487 0.06344 -2.98648 D25 -0.01063 -0.00019 0.00000 -0.01243 -0.01238 -0.02301 D26 3.12996 -0.00018 0.00000 -0.01387 -0.01396 3.11601 D27 3.13945 -0.00006 0.00000 -0.00239 -0.00212 3.13733 D28 -0.00314 -0.00006 0.00000 -0.00383 -0.00369 -0.00683 D29 -0.00057 0.00001 0.00000 -0.00028 -0.00043 -0.00100 D30 3.14064 0.00000 0.00000 -0.00159 -0.00165 3.13899 D31 -3.14117 0.00000 0.00000 0.00116 0.00114 -3.14002 D32 0.00005 -0.00001 0.00000 -0.00015 -0.00008 -0.00003 D33 0.01062 0.00018 0.00000 0.01227 0.01226 0.02288 D34 -3.13809 0.00003 0.00000 0.00299 0.00318 -3.13492 D35 -3.13059 0.00020 0.00000 0.01358 0.01348 -3.11711 D36 0.00388 0.00004 0.00000 0.00430 0.00440 0.00828 D37 0.08101 0.00084 0.00000 0.05140 0.05109 0.13210 D38 1.93558 0.00206 0.00000 0.02506 0.02533 1.96091 D39 -1.81157 -0.00135 0.00000 0.03043 0.03041 -1.78115 D40 -2.04371 0.00084 0.00000 0.04656 0.04673 -1.99699 D41 -0.18914 0.00206 0.00000 0.02022 0.02097 -0.16817 D42 2.34690 -0.00135 0.00000 0.02559 0.02605 2.37295 D43 2.20055 0.00052 0.00000 0.04897 0.04825 2.24880 D44 -2.22806 0.00174 0.00000 0.02263 0.02249 -2.20557 D45 0.30798 -0.00167 0.00000 0.02799 0.02757 0.33555 D46 -0.08020 -0.00078 0.00000 -0.04963 -0.04890 -0.12911 D47 -1.91923 -0.00172 0.00000 -0.00892 -0.00930 -1.92853 D48 1.79182 0.00085 0.00000 -0.05750 -0.05797 1.73385 D49 2.03837 -0.00063 0.00000 -0.04539 -0.04424 1.99413 D50 0.19934 -0.00158 0.00000 -0.00468 -0.00463 0.19471 D51 -2.37279 0.00100 0.00000 -0.05327 -0.05330 -2.42609 D52 -2.19441 -0.00047 0.00000 -0.04836 -0.04699 -2.24140 D53 2.24975 -0.00141 0.00000 -0.00765 -0.00739 2.24236 D54 -0.32239 0.00116 0.00000 -0.05624 -0.05605 -0.37845 Item Value Threshold Converged? Maximum Force 0.050596 0.000450 NO RMS Force 0.006825 0.000300 NO Maximum Displacement 0.195017 0.001800 NO RMS Displacement 0.057730 0.001200 NO Predicted change in Energy= 9.652541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941473 -0.131653 -0.074443 2 6 0 -1.872531 1.286686 -0.077250 3 6 0 -0.600553 1.907044 0.011744 4 6 0 0.574615 1.171463 0.071643 5 6 0 0.510599 -0.228763 0.071969 6 6 0 -0.725495 -0.857341 0.013669 7 6 0 -3.129007 -0.955356 -0.105923 8 6 0 -2.992415 2.177406 -0.119145 9 1 0 -0.553082 2.996794 0.015423 10 1 0 1.538282 1.675638 0.115581 11 1 0 1.425042 -0.817817 0.116166 12 1 0 -0.769398 -1.947413 0.020575 13 1 0 -3.502384 -1.320906 -1.049197 14 1 0 -3.473595 2.442205 -1.037494 15 1 0 -3.282250 2.713219 0.763268 16 1 0 -3.329553 -1.564009 0.764326 17 16 0 -5.077947 0.346324 0.139181 18 8 0 -5.772319 0.286825 -1.098431 19 8 0 -5.589972 0.256801 1.459369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420016 0.000000 3 C 2.441676 1.417989 0.000000 4 C 2.837278 2.454377 1.387691 0.000000 5 C 2.458358 2.828103 2.408311 1.401689 0.000000 6 C 1.418798 2.433271 2.767208 2.410330 1.387962 7 C 1.445585 2.570273 3.821029 4.274541 3.715685 8 C 2.537367 1.431530 2.410650 3.711068 4.254090 9 H 3.423870 2.161945 1.090790 2.146321 3.396886 10 H 3.925698 3.438330 2.153822 1.088475 2.164435 11 H 3.441014 3.916673 3.396882 2.163895 1.088643 12 H 2.163278 3.418460 3.858163 3.396522 2.143546 13 H 2.191098 3.225002 4.468320 4.908167 4.307415 14 H 3.146365 2.195609 3.105103 4.385541 4.923290 15 H 3.254648 2.174574 2.899345 4.210791 4.849624 16 H 2.163779 3.310230 4.479065 4.817171 4.124197 17 S 3.179868 3.347508 4.743326 5.712868 5.618459 18 O 3.987362 4.153418 5.532157 6.514232 6.411765 19 O 3.976810 4.152256 5.450984 6.384709 6.275159 6 7 8 9 10 6 C 0.000000 7 C 2.408481 0.000000 8 C 3.790284 3.135766 0.000000 9 H 3.857990 4.719068 2.576791 0.000000 10 H 3.398684 5.362349 4.564437 2.475740 0.000000 11 H 2.153341 4.561535 5.342346 4.298183 2.496024 12 H 1.090978 2.562798 4.687799 4.948939 4.296616 13 H 3.009267 1.078334 3.655578 5.336134 5.978653 14 H 4.420860 3.539772 1.070055 3.153664 5.199627 15 H 4.455085 3.773250 1.072265 2.843949 4.973289 16 H 2.800710 1.080745 3.859063 5.391713 5.883196 17 S 4.517565 2.356440 2.787299 5.245447 6.748490 18 O 5.293044 3.084669 3.501594 5.985403 7.539729 19 O 5.195622 3.158450 3.595515 5.912936 7.391270 11 12 13 14 15 11 H 0.000000 12 H 2.469958 0.000000 13 H 5.088290 3.001022 0.000000 14 H 5.996275 5.263168 3.763239 0.000000 15 H 5.919928 5.346728 4.428052 1.831066 0.000000 16 H 4.856242 2.693428 1.837889 4.395117 4.277489 17 S 6.606407 4.882508 2.583465 2.889850 3.035820 18 O 7.382241 5.592246 2.782054 3.151748 3.943825 19 O 7.222840 5.492414 3.624926 3.935654 3.441530 16 17 18 19 16 H 0.000000 17 S 2.664030 0.000000 18 O 3.586440 1.420343 0.000000 19 O 2.984615 1.418831 2.564468 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 0.814134 -0.630828 -0.113137 2 6 0 0.957188 0.781737 -0.087802 3 6 0 2.258218 1.332612 0.032833 4 6 0 3.392157 0.535272 0.096996 5 6 0 3.255010 -0.859422 0.069603 6 6 0 1.988872 -1.420950 -0.019944 7 6 0 -0.414165 -1.390222 -0.178840 8 6 0 -0.113736 1.730739 -0.130145 9 1 0 2.362543 2.418108 0.058046 10 1 0 4.380011 0.987181 0.165566 11 1 0 4.136540 -1.496462 0.116802 12 1 0 1.887918 -2.507149 -0.034527 13 1 0 -0.790466 -1.718363 -1.134625 14 1 0 -0.565128 2.037185 -1.050663 15 1 0 -0.389736 2.264870 0.757707 16 1 0 -0.660656 -2.003257 0.676403 17 16 0 -2.296161 0.007470 0.060647 18 8 0 -2.972094 0.007156 -1.188549 19 8 0 -2.833971 -0.079064 1.370744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3149826 0.5391462 0.4854167 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 326.9292423693 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006758 -0.000792 0.005634 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.775104921334E-01 A.U. after 21 cycles NFock= 20 Conv=0.35D-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 -0.003140029 -0.005982309 -0.003537859 2 6 -0.002436620 0.004610330 -0.002698023 3 6 0.004617121 -0.000070029 0.004620232 4 6 -0.001979887 0.003496891 -0.000013936 5 6 -0.002222205 -0.003167241 0.000063133 6 6 0.004188493 -0.000239827 0.004381816 7 6 -0.038016716 0.029281977 0.004988839 8 6 -0.031305927 -0.030245543 0.004037256 9 1 -0.000021905 -0.000026274 -0.000127492 10 1 0.000060500 -0.000015927 -0.000314837 11 1 0.000084678 -0.000010915 -0.000353221 12 1 -0.000027277 0.000020064 -0.000174243 13 1 0.001032162 0.000605999 -0.000904645 14 1 -0.001338763 -0.001979571 -0.001303868 15 1 0.004117422 0.006073583 -0.000763717 16 1 0.003769250 -0.004972598 -0.001966692 17 16 0.064870091 0.004077030 -0.006525749 18 8 -0.001548566 -0.000537006 0.000287621 19 8 -0.000701822 -0.000918634 0.000305386 ------------------------------------------------------------------- Cartesian Forces: Max 0.064870091 RMS 0.012439808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039136565 RMS 0.005341143 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 --- -0.05321 -0.00683 0.00126 0.00424 0.00930 Eigenvalues --- 0.01119 0.01150 0.01249 0.01761 0.02221 Eigenvalues --- 0.02245 0.02651 0.02735 0.02835 0.02948 Eigenvalues --- 0.03428 0.03463 0.03675 0.04423 0.04540 Eigenvalues --- 0.05013 0.05156 0.05334 0.06309 0.08712 Eigenvalues --- 0.10898 0.10906 0.11266 0.11280 0.13152 Eigenvalues --- 0.15056 0.15333 0.16494 0.22924 0.25688 Eigenvalues --- 0.25758 0.26205 0.26497 0.27042 0.27157 Eigenvalues --- 0.27769 0.28126 0.39121 0.39945 0.47190 Eigenvalues --- 0.49938 0.51319 0.52535 0.53403 0.54293 Eigenvalues --- 0.68208 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.67320 -0.56929 -0.18482 -0.17140 0.16982 D12 A29 D9 A23 A24 1 0.13870 0.13819 0.12543 0.11389 0.07677 RFO step: Lambda0=2.784052387D-02 Lambda=-2.79936702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.07233971 RMS(Int)= 0.00595540 Iteration 2 RMS(Cart)= 0.00584177 RMS(Int)= 0.00085609 Iteration 3 RMS(Cart)= 0.00007478 RMS(Int)= 0.00085224 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00085224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68344 0.00074 0.00000 0.00320 0.00295 2.68639 R2 2.68114 0.00235 0.00000 0.02384 0.02381 2.70495 R3 2.73176 -0.00393 0.00000 -0.02881 -0.02849 2.70327 R4 2.67961 0.00269 0.00000 0.02404 0.02396 2.70357 R5 2.70520 -0.00265 0.00000 -0.02988 -0.03036 2.67484 R6 2.62236 -0.00206 0.00000 -0.02130 -0.02125 2.60110 R7 2.06129 -0.00003 0.00000 0.00020 0.00020 2.06150 R8 2.64881 0.00297 0.00000 0.02119 0.02131 2.67012 R9 2.05692 0.00003 0.00000 0.00031 0.00031 2.05723 R10 2.62287 -0.00185 0.00000 -0.02052 -0.02045 2.60241 R11 2.05724 0.00006 0.00000 0.00070 0.00070 2.05794 R12 2.06165 -0.00002 0.00000 0.00051 0.00051 2.06216 R13 2.03776 0.00023 0.00000 -0.00085 -0.00085 2.03691 R14 2.04231 0.00052 0.00000 0.00434 0.00434 2.04665 R15 4.45303 -0.03914 0.00000 0.00629 0.00684 4.45987 R16 2.02211 0.00123 0.00000 0.00377 0.00377 2.02588 R17 2.02629 0.00129 0.00000 0.00706 0.00706 2.03335 R18 5.26723 -0.03598 0.00000 0.20358 0.20327 5.47051 R19 2.68406 0.00053 0.00000 0.00097 0.00097 2.68503 R20 2.68120 0.00060 0.00000 -0.00147 -0.00147 2.67973 A1 2.05940 0.00007 0.00000 -0.00726 -0.00729 2.05210 A2 2.22556 -0.00315 0.00000 0.00308 0.00223 2.22779 A3 1.99760 0.00306 0.00000 0.00303 0.00336 2.00096 A4 2.07191 0.00013 0.00000 -0.00131 -0.00108 2.07083 A5 2.19390 -0.00327 0.00000 -0.00602 -0.00780 2.18610 A6 2.01681 0.00312 0.00000 0.00626 0.00732 2.02412 A7 2.12993 -0.00069 0.00000 0.00171 0.00140 2.13133 A8 2.06727 0.00031 0.00000 -0.00935 -0.00925 2.05801 A9 2.08584 0.00037 0.00000 0.00737 0.00745 2.09328 A10 2.08387 0.00052 0.00000 0.00036 0.00031 2.08418 A11 2.10129 -0.00023 0.00000 0.00741 0.00743 2.10872 A12 2.09802 -0.00030 0.00000 -0.00777 -0.00775 2.09027 A13 2.08641 0.00060 0.00000 0.00186 0.00183 2.08824 A14 2.09691 -0.00033 0.00000 -0.00828 -0.00826 2.08864 A15 2.09987 -0.00027 0.00000 0.00641 0.00642 2.10629 A16 2.13441 -0.00065 0.00000 0.00381 0.00359 2.13800 A17 2.06799 0.00028 0.00000 -0.01020 -0.01017 2.05782 A18 2.08068 0.00036 0.00000 0.00614 0.00618 2.08686 A19 2.09054 -0.00041 0.00000 0.02717 0.02801 2.11855 A20 2.04407 -0.00154 0.00000 -0.01750 -0.01801 2.02606 A21 1.94165 -0.00004 0.00000 0.04263 0.04206 1.98371 A22 2.03668 -0.00006 0.00000 -0.00022 -0.00055 2.03612 A23 1.56267 0.00118 0.00000 -0.07398 -0.07291 1.48975 A24 1.64473 0.00308 0.00000 0.01071 0.01029 1.65502 A25 2.13043 0.00035 0.00000 0.02916 0.02401 2.15443 A26 2.09243 -0.00101 0.00000 -0.00887 -0.00912 2.08330 A27 1.74555 -0.00108 0.00000 -0.00939 -0.00981 1.73574 A28 2.04999 0.00029 0.00000 -0.00677 -0.00578 2.04421 A29 1.47630 -0.00025 0.00000 -0.13435 -0.13342 1.34288 A30 1.62057 0.00396 0.00000 0.05676 0.05778 1.67836 A31 1.30198 0.00728 0.00000 -0.04765 -0.04850 1.25349 A32 1.86561 -0.00181 0.00000 -0.04355 -0.04408 1.82153 A33 1.93949 -0.00112 0.00000 0.02264 0.02308 1.96257 A34 1.88868 -0.00150 0.00000 -0.03650 -0.03826 1.85042 A35 1.97981 -0.00006 0.00000 0.05805 0.05799 2.03780 A36 2.25454 0.00025 0.00000 0.01373 0.01355 2.26809 D1 -0.00337 0.00009 0.00000 0.00189 0.00144 -0.00193 D2 -3.10688 0.00062 0.00000 0.03760 0.03652 -3.07036 D3 3.09786 -0.00045 0.00000 -0.03517 -0.03586 3.06200 D4 -0.00565 0.00008 0.00000 0.00053 -0.00078 -0.00643 D5 -0.02038 -0.00046 0.00000 -0.02302 -0.02268 -0.04306 D6 3.13731 -0.00008 0.00000 -0.00446 -0.00442 3.13288 D7 -3.12680 0.00015 0.00000 0.00924 0.00980 -3.11701 D8 0.03088 0.00052 0.00000 0.02780 0.02805 0.05894 D9 1.64527 0.00024 0.00000 -0.13342 -0.13355 1.51172 D10 -2.00271 -0.00398 0.00000 -0.11402 -0.11390 -2.11661 D11 -0.13961 -0.00101 0.00000 -0.08260 -0.08393 -0.22353 D12 -1.53547 -0.00033 0.00000 -0.16958 -0.17014 -1.70561 D13 1.09973 -0.00456 0.00000 -0.15018 -0.15049 0.94924 D14 2.96284 -0.00158 0.00000 -0.11876 -0.12051 2.84232 D15 0.02504 0.00033 0.00000 0.02043 0.02069 0.04574 D16 -3.13511 0.00006 0.00000 0.00328 0.00341 -3.13170 D17 3.13236 -0.00028 0.00000 -0.01195 -0.01147 3.12088 D18 -0.02779 -0.00055 0.00000 -0.02911 -0.02876 -0.05655 D19 -1.45025 0.00138 0.00000 0.21991 0.22062 -1.22963 D20 1.84932 0.00423 0.00000 0.11799 0.11763 1.96696 D21 0.11809 0.00047 0.00000 0.05887 0.05776 0.17585 D22 1.72837 0.00195 0.00000 0.25475 0.25502 1.98338 D23 -1.25525 0.00480 0.00000 0.15283 0.15203 -1.10322 D24 -2.98648 0.00104 0.00000 0.09371 0.09215 -2.89433 D25 -0.02301 -0.00040 0.00000 -0.02201 -0.02200 -0.04501 D26 3.11601 -0.00041 0.00000 -0.02452 -0.02464 3.09137 D27 3.13733 -0.00013 0.00000 -0.00450 -0.00420 3.13313 D28 -0.00683 -0.00013 0.00000 -0.00701 -0.00684 -0.01367 D29 -0.00100 0.00003 0.00000 0.00076 0.00061 -0.00039 D30 3.13899 -0.00004 0.00000 -0.00292 -0.00294 3.13605 D31 -3.14002 0.00004 0.00000 0.00324 0.00320 -3.13683 D32 -0.00003 -0.00003 0.00000 -0.00044 -0.00035 -0.00038 D33 0.02288 0.00040 0.00000 0.02205 0.02210 0.04499 D34 -3.13492 0.00003 0.00000 0.00322 0.00341 -3.13151 D35 -3.11711 0.00047 0.00000 0.02574 0.02570 -3.09140 D36 0.00828 0.00010 0.00000 0.00691 0.00701 0.01529 D37 0.13210 0.00149 0.00000 0.07208 0.07171 0.20381 D38 1.96091 0.00202 0.00000 0.03063 0.03116 1.99207 D39 -1.78115 -0.00088 0.00000 0.02757 0.02756 -1.75359 D40 -1.99699 0.00141 0.00000 0.06585 0.06568 -1.93131 D41 -0.16817 0.00194 0.00000 0.02439 0.02513 -0.14304 D42 2.37295 -0.00096 0.00000 0.02133 0.02153 2.39448 D43 2.24880 0.00129 0.00000 0.07159 0.07117 2.31998 D44 -2.20557 0.00182 0.00000 0.03014 0.03063 -2.17494 D45 0.33555 -0.00108 0.00000 0.02708 0.02703 0.36258 D46 -0.12911 -0.00136 0.00000 -0.06718 -0.06618 -0.19529 D47 -1.92853 -0.00172 0.00000 -0.01495 -0.01591 -1.94444 D48 1.73385 0.00011 0.00000 -0.06901 -0.06986 1.66400 D49 1.99413 -0.00104 0.00000 -0.05756 -0.05428 1.93986 D50 0.19471 -0.00140 0.00000 -0.00532 -0.00400 0.19071 D51 -2.42609 0.00042 0.00000 -0.05939 -0.05795 -2.48404 D52 -2.24140 -0.00107 0.00000 -0.06992 -0.06916 -2.31057 D53 2.24236 -0.00143 0.00000 -0.01768 -0.01889 2.22347 D54 -0.37845 0.00039 0.00000 -0.07174 -0.07284 -0.45128 Item Value Threshold Converged? Maximum Force 0.039137 0.000450 NO RMS Force 0.005341 0.000300 NO Maximum Displacement 0.253303 0.001800 NO RMS Displacement 0.074479 0.001200 NO Predicted change in Energy=-9.377507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944926 -0.110252 -0.126098 2 6 0 -1.856690 1.308576 -0.130330 3 6 0 -0.570131 1.916277 0.018920 4 6 0 0.584140 1.172321 0.112672 5 6 0 0.502220 -0.238266 0.116131 6 6 0 -0.728634 -0.849368 0.026335 7 6 0 -3.128741 -0.912124 -0.170157 8 6 0 -2.958317 2.195512 -0.187799 9 1 0 -0.517399 3.005890 0.023459 10 1 0 1.556493 1.657351 0.179076 11 1 0 1.413212 -0.830985 0.184900 12 1 0 -0.791155 -1.938752 0.038664 13 1 0 -3.586089 -1.186864 -1.106740 14 1 0 -3.565605 2.327431 -1.061351 15 1 0 -3.183346 2.813256 0.663984 16 1 0 -3.274127 -1.592629 0.659753 17 16 0 -5.112304 0.305247 0.221463 18 8 0 -5.815655 0.239255 -1.011332 19 8 0 -5.586382 0.155270 1.549482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421576 0.000000 3 C 2.453144 1.430668 0.000000 4 C 2.845730 2.456678 1.376445 0.000000 5 C 2.462435 2.831593 2.408619 1.412968 0.000000 6 C 1.431396 2.440037 2.770193 2.412064 1.377138 7 C 1.430510 2.559533 3.818651 4.267363 3.704041 8 C 2.519388 1.415464 2.413326 3.699487 4.241576 9 H 3.430822 2.167539 1.090897 2.140870 3.401876 10 H 3.934144 3.444880 2.148306 1.088639 2.169981 11 H 3.448661 3.920376 3.392439 2.169288 1.089014 12 H 2.168351 3.421851 3.861411 3.402306 2.137866 13 H 2.194121 3.189266 4.471309 4.944040 4.371444 14 H 3.073043 2.196646 3.210748 4.464638 4.951410 15 H 3.271821 2.157547 2.837177 4.146150 4.816152 16 H 2.140509 3.324207 4.476013 4.778124 4.048533 17 S 3.213366 3.424828 4.823669 5.763083 5.641753 18 O 3.986018 4.194403 5.602620 6.564402 6.435429 19 O 4.017247 4.249998 5.532318 6.416709 6.267411 6 7 8 9 10 6 C 0.000000 7 C 2.408955 0.000000 8 C 3.780031 3.112356 0.000000 9 H 3.861041 4.712476 2.580586 0.000000 10 H 3.395405 5.354959 4.561548 2.478669 0.000000 11 H 2.147785 4.556532 5.329996 4.298247 2.492465 12 H 1.091246 2.561617 4.673330 4.952237 4.296874 13 H 3.092381 1.077886 3.560760 5.317273 6.015732 14 H 4.395852 3.388185 1.072051 3.305855 5.312584 15 H 4.455000 3.818014 1.076002 2.748573 4.902787 16 H 2.726388 1.083040 3.894624 5.399148 5.841945 17 S 4.537375 2.360059 2.894867 5.333463 6.804619 18 O 5.304681 3.041834 3.559428 6.066018 7.601094 19 O 5.189122 3.183785 3.753326 6.012434 7.426636 11 12 13 14 15 11 H 0.000000 12 H 2.471389 0.000000 13 H 5.175712 3.112707 0.000000 14 H 6.026387 5.206527 3.514647 0.000000 15 H 5.885436 5.356788 4.393020 1.832738 0.000000 16 H 4.772498 2.582771 1.839148 4.291157 4.406822 17 S 6.623799 4.872502 2.513931 2.850810 3.194810 18 O 7.404924 5.576003 2.648373 3.070131 4.044899 19 O 7.199243 5.446256 3.585806 3.951996 3.691013 16 17 18 19 16 H 0.000000 17 S 2.678232 0.000000 18 O 3.550731 1.420859 0.000000 19 O 3.032044 1.418054 2.572428 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 0.810486 -0.604831 -0.190119 2 6 0 0.995090 0.803592 -0.134045 3 6 0 2.315650 1.314719 0.070113 4 6 0 3.413802 0.489772 0.160262 5 6 0 3.236078 -0.910840 0.103903 6 6 0 1.969287 -1.431541 -0.039703 7 6 0 -0.423562 -1.320745 -0.294767 8 6 0 -0.041784 1.766005 -0.180851 9 1 0 2.442225 2.397071 0.120602 10 1 0 4.414817 0.903559 0.269272 11 1 0 4.102537 -1.567256 0.169605 12 1 0 1.832523 -2.513653 -0.073564 13 1 0 -0.873859 -1.526210 -1.252291 14 1 0 -0.615616 1.973781 -1.062236 15 1 0 -0.246503 2.363816 0.690064 16 1 0 -0.636569 -2.021716 0.502882 17 16 0 -2.329312 0.014252 0.099922 18 8 0 -3.003007 0.045505 -1.150678 19 8 0 -2.847097 -0.154781 1.409198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2972895 0.5307881 0.4798089 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 326.3195445588 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012302 -0.000676 0.004528 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.747825283045E-01 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0022 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 -0.014294706 -0.014624288 -0.008320964 2 6 -0.015479288 0.015554640 -0.006904324 3 6 0.011997238 0.000464663 0.009957185 4 6 -0.004551451 0.010666735 -0.000209189 5 6 -0.005487750 -0.009838040 -0.000096676 6 6 0.010933264 -0.001541802 0.009993187 7 6 -0.011180169 0.019689836 0.004390797 8 6 -0.010089596 -0.024929679 0.004450473 9 1 -0.000152061 0.000106885 -0.000248316 10 1 0.000223349 -0.000103008 -0.000503637 11 1 0.000253187 0.000050606 -0.000616307 12 1 -0.000092207 -0.000092433 -0.000271028 13 1 -0.002499507 0.004999158 -0.000342661 14 1 -0.004548270 -0.006595738 0.001649517 15 1 0.006459005 0.009949628 -0.004906672 16 1 0.003935775 -0.007489500 -0.004461976 17 16 0.035807418 0.005079275 -0.004200950 18 8 -0.001394484 -0.000196962 -0.000009789 19 8 0.000160254 -0.001149975 0.000651330 ------------------------------------------------------------------- Cartesian Forces: Max 0.035807418 RMS 0.009083555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020945509 RMS 0.004201787 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 --- -0.06733 -0.00878 0.00422 0.00552 0.00944 Eigenvalues --- 0.01118 0.01149 0.01249 0.01760 0.02214 Eigenvalues --- 0.02238 0.02650 0.02731 0.02824 0.02948 Eigenvalues --- 0.03414 0.03502 0.03661 0.04400 0.04504 Eigenvalues --- 0.04912 0.05124 0.05285 0.06294 0.08691 Eigenvalues --- 0.10715 0.10906 0.11254 0.11266 0.12942 Eigenvalues --- 0.15049 0.15325 0.16443 0.22827 0.25687 Eigenvalues --- 0.25756 0.26201 0.26488 0.27021 0.27149 Eigenvalues --- 0.27768 0.28125 0.38721 0.39727 0.47114 Eigenvalues --- 0.49938 0.51316 0.52475 0.53366 0.54281 Eigenvalues --- 0.68158 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 0.60914 0.56179 0.22681 0.20695 -0.18000 D9 A29 A31 A23 D54 1 -0.15907 -0.15734 -0.15712 -0.12564 -0.08002 RFO step: Lambda0=2.985886610D-03 Lambda=-3.68500709D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.07639970 RMS(Int)= 0.00560579 Iteration 2 RMS(Cart)= 0.00519907 RMS(Int)= 0.00077760 Iteration 3 RMS(Cart)= 0.00005057 RMS(Int)= 0.00077588 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00077588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68639 0.00904 0.00000 0.01506 0.01469 2.70108 R2 2.70495 0.00751 0.00000 0.04049 0.04044 2.74539 R3 2.70327 -0.01139 0.00000 -0.04849 -0.04876 2.65452 R4 2.70357 0.00820 0.00000 0.04413 0.04409 2.74767 R5 2.67484 -0.01196 0.00000 -0.04419 -0.04426 2.63058 R6 2.60110 -0.00507 0.00000 -0.03647 -0.03643 2.56468 R7 2.06150 0.00010 0.00000 0.00017 0.00017 2.06166 R8 2.67012 0.00885 0.00000 0.04160 0.04169 2.71181 R9 2.05723 0.00012 0.00000 0.00064 0.00064 2.05787 R10 2.60241 -0.00467 0.00000 -0.03524 -0.03520 2.56721 R11 2.05794 0.00015 0.00000 0.00077 0.00077 2.05871 R12 2.06216 0.00009 0.00000 0.00015 0.00015 2.06231 R13 2.03691 0.00008 0.00000 0.00236 0.00236 2.03927 R14 2.04665 0.00076 0.00000 0.00779 0.00779 2.05444 R15 4.45987 -0.02008 0.00000 -0.05885 -0.05882 4.40104 R16 2.02588 0.00042 0.00000 0.00965 0.00965 2.03553 R17 2.03335 0.00048 0.00000 0.01132 0.01132 2.04467 R18 5.47051 -0.02095 0.00000 -0.16477 -0.16448 5.30603 R19 2.68503 0.00071 0.00000 0.00397 0.00397 2.68901 R20 2.67973 0.00068 0.00000 0.00102 0.00102 2.68076 A1 2.05210 -0.00088 0.00000 -0.00384 -0.00376 2.04834 A2 2.22779 -0.00166 0.00000 -0.01683 -0.01814 2.20965 A3 2.00096 0.00248 0.00000 0.01830 0.01893 2.01989 A4 2.07083 -0.00127 0.00000 -0.00775 -0.00767 2.06315 A5 2.18610 -0.00043 0.00000 -0.00298 -0.00408 2.18202 A6 2.02412 0.00164 0.00000 0.00861 0.00908 2.03320 A7 2.13133 -0.00049 0.00000 0.00105 0.00086 2.13219 A8 2.05801 0.00004 0.00000 -0.01466 -0.01460 2.04342 A9 2.09328 0.00044 0.00000 0.01321 0.01327 2.10655 A10 2.08418 0.00158 0.00000 0.00462 0.00456 2.08874 A11 2.10872 -0.00061 0.00000 0.01117 0.01120 2.11993 A12 2.09027 -0.00096 0.00000 -0.01579 -0.01576 2.07451 A13 2.08824 0.00163 0.00000 0.00468 0.00461 2.09285 A14 2.08864 -0.00098 0.00000 -0.01551 -0.01548 2.07316 A15 2.10629 -0.00066 0.00000 0.01082 0.01085 2.11714 A16 2.13800 -0.00061 0.00000 -0.00030 -0.00054 2.13746 A17 2.05782 0.00017 0.00000 -0.01400 -0.01395 2.04387 A18 2.08686 0.00042 0.00000 0.01375 0.01380 2.10066 A19 2.11855 0.00057 0.00000 0.02942 0.02848 2.14702 A20 2.02606 -0.00110 0.00000 -0.01309 -0.01290 2.01316 A21 1.98371 -0.00119 0.00000 -0.02265 -0.02334 1.96037 A22 2.03612 -0.00035 0.00000 -0.01206 -0.01112 2.02500 A23 1.48975 -0.00057 0.00000 -0.04904 -0.04865 1.44110 A24 1.65502 0.00373 0.00000 0.06318 0.06408 1.71911 A25 2.15443 0.00059 0.00000 0.01790 0.01641 2.17085 A26 2.08330 -0.00095 0.00000 -0.01477 -0.01756 2.06574 A27 1.73574 -0.00119 0.00000 0.00077 0.00014 1.73588 A28 2.04421 0.00025 0.00000 -0.00503 -0.00139 2.04282 A29 1.34288 -0.00261 0.00000 -0.08949 -0.08823 1.25465 A30 1.67836 0.00614 0.00000 0.12838 0.12840 1.80675 A31 1.25349 0.00370 0.00000 0.01498 0.01381 1.26730 A32 1.82153 -0.00164 0.00000 -0.04255 -0.04277 1.77877 A33 1.96257 -0.00014 0.00000 0.02574 0.02523 1.98780 A34 1.85042 -0.00174 0.00000 -0.04880 -0.04878 1.80164 A35 2.03780 0.00115 0.00000 0.05016 0.04992 2.08772 A36 2.26809 0.00013 0.00000 0.00147 0.00178 2.26987 D1 -0.00193 0.00035 0.00000 0.00810 0.00820 0.00628 D2 -3.07036 0.00134 0.00000 0.04411 0.04426 -3.02610 D3 3.06200 -0.00071 0.00000 -0.03042 -0.02994 3.03206 D4 -0.00643 0.00027 0.00000 0.00559 0.00612 -0.00031 D5 -0.04306 -0.00088 0.00000 -0.02605 -0.02622 -0.06927 D6 3.13288 -0.00020 0.00000 -0.00787 -0.00814 3.12475 D7 -3.11701 0.00021 0.00000 0.00893 0.00929 -3.10772 D8 0.05894 0.00089 0.00000 0.02711 0.02737 0.08630 D9 1.51172 -0.00349 0.00000 -0.14218 -0.14243 1.36929 D10 -2.11661 -0.00553 0.00000 -0.13671 -0.13621 -2.25283 D11 -0.22353 -0.00224 0.00000 -0.07921 -0.07818 -0.30171 D12 -1.70561 -0.00465 0.00000 -0.18053 -0.18086 -1.88646 D13 0.94924 -0.00669 0.00000 -0.17505 -0.17464 0.77460 D14 2.84232 -0.00340 0.00000 -0.11756 -0.11661 2.72572 D15 0.04574 0.00039 0.00000 0.01454 0.01451 0.06025 D16 -3.13170 0.00000 0.00000 0.00193 0.00205 -3.12965 D17 3.12088 -0.00058 0.00000 -0.01858 -0.01895 3.10193 D18 -0.05655 -0.00097 0.00000 -0.03118 -0.03142 -0.08797 D19 -1.22963 0.00516 0.00000 0.16350 0.16367 -1.06596 D20 1.96696 0.00757 0.00000 0.20591 0.20490 2.17186 D21 0.17585 0.00130 0.00000 0.05767 0.05776 0.23361 D22 1.98338 0.00623 0.00000 0.19925 0.19979 2.18317 D23 -1.10322 0.00864 0.00000 0.24166 0.24102 -0.86220 D24 -2.89433 0.00237 0.00000 0.09342 0.09388 -2.80045 D25 -0.04501 -0.00069 0.00000 -0.02027 -0.02044 -0.06545 D26 3.09137 -0.00066 0.00000 -0.02034 -0.02040 3.07097 D27 3.13313 -0.00028 0.00000 -0.00686 -0.00697 3.12617 D28 -0.01367 -0.00025 0.00000 -0.00692 -0.00692 -0.02060 D29 -0.00039 0.00009 0.00000 0.00214 0.00217 0.00178 D30 3.13605 -0.00003 0.00000 -0.00078 -0.00067 3.13538 D31 -3.13683 0.00006 0.00000 0.00212 0.00205 -3.13477 D32 -0.00038 -0.00006 0.00000 -0.00079 -0.00079 -0.00117 D33 0.04499 0.00074 0.00000 0.02147 0.02165 0.06664 D34 -3.13151 0.00004 0.00000 0.00246 0.00247 -3.12904 D35 -3.09140 0.00086 0.00000 0.02449 0.02464 -3.06676 D36 0.01529 0.00016 0.00000 0.00549 0.00546 0.02075 D37 0.20381 0.00228 0.00000 0.07306 0.07362 0.27743 D38 1.99207 0.00158 0.00000 0.03561 0.03607 2.02814 D39 -1.75359 -0.00016 0.00000 0.01811 0.01829 -1.73530 D40 -1.93131 0.00213 0.00000 0.06751 0.06698 -1.86433 D41 -0.14304 0.00143 0.00000 0.03006 0.02943 -0.11361 D42 2.39448 -0.00031 0.00000 0.01256 0.01165 2.40613 D43 2.31998 0.00269 0.00000 0.08535 0.08593 2.40591 D44 -2.17494 0.00199 0.00000 0.04790 0.04838 -2.12656 D45 0.36258 0.00025 0.00000 0.03040 0.03060 0.39318 D46 -0.19529 -0.00208 0.00000 -0.06789 -0.06838 -0.26367 D47 -1.94444 -0.00166 0.00000 -0.03927 -0.03923 -1.98367 D48 1.66400 -0.00087 0.00000 -0.04189 -0.04149 1.62251 D49 1.93986 -0.00140 0.00000 -0.05411 -0.05297 1.88688 D50 0.19071 -0.00098 0.00000 -0.02550 -0.02383 0.16688 D51 -2.48404 -0.00019 0.00000 -0.02811 -0.02608 -2.51013 D52 -2.31057 -0.00241 0.00000 -0.08610 -0.08877 -2.39934 D53 2.22347 -0.00200 0.00000 -0.05748 -0.05962 2.16385 D54 -0.45128 -0.00121 0.00000 -0.06010 -0.06188 -0.51316 Item Value Threshold Converged? Maximum Force 0.020946 0.000450 NO RMS Force 0.004202 0.000300 NO Maximum Displacement 0.256547 0.001800 NO RMS Displacement 0.078148 0.001200 NO Predicted change in Energy=-2.224038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960032 -0.126643 -0.177176 2 6 0 -1.881872 1.300567 -0.177838 3 6 0 -0.581987 1.917820 0.030534 4 6 0 0.553982 1.185638 0.154587 5 6 0 0.478442 -0.247384 0.161109 6 6 0 -0.726744 -0.862786 0.041272 7 6 0 -3.130176 -0.901435 -0.237737 8 6 0 -2.974811 2.160436 -0.240176 9 1 0 -0.545413 3.008166 0.037969 10 1 0 1.529528 1.660987 0.245281 11 1 0 1.399901 -0.820820 0.255570 12 1 0 -0.793912 -1.951928 0.057095 13 1 0 -3.671871 -1.077714 -1.154268 14 1 0 -3.675429 2.195353 -1.057601 15 1 0 -3.088715 2.904032 0.537512 16 1 0 -3.217971 -1.672133 0.523995 17 16 0 -5.034194 0.328769 0.296335 18 8 0 -5.761706 0.289631 -0.925964 19 8 0 -5.480455 0.146593 1.630530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429349 0.000000 3 C 2.474264 1.454002 0.000000 4 C 2.855243 2.461118 1.357169 0.000000 5 C 2.464785 2.842907 2.414471 1.435026 0.000000 6 C 1.452799 2.462199 2.784393 2.418500 1.358512 7 C 1.404709 2.531929 3.809651 4.252389 3.689036 8 C 2.502894 1.392040 2.420279 3.682180 4.228898 9 H 3.445935 2.179127 1.090985 2.131638 3.414974 10 H 3.943491 3.456383 2.137890 1.088977 2.180309 11 H 3.458077 3.931686 3.388019 2.179827 1.089421 12 H 2.178620 3.437670 3.875638 3.416233 2.129595 13 H 2.188524 3.132687 4.463671 4.969275 4.432241 14 H 3.018179 2.188943 3.290964 4.514072 4.970599 15 H 3.312053 2.130563 2.741044 4.045831 4.774694 16 H 2.112484 3.333867 4.481035 4.746677 3.978072 17 S 3.143579 3.332622 4.734753 5.655266 5.544312 18 O 3.897011 4.078578 5.513200 6.469802 6.356851 19 O 3.966842 4.189469 5.449057 6.298607 6.150030 6 7 8 9 10 6 C 0.000000 7 C 2.419881 0.000000 8 C 3.777948 3.065812 0.000000 9 H 3.875199 4.694891 2.588047 0.000000 10 H 3.391433 5.339678 4.557870 2.482589 0.000000 11 H 2.137827 4.557571 5.317119 4.300317 2.485212 12 H 1.091326 2.578486 4.664357 4.966353 4.299645 13 H 3.185794 1.079137 3.436143 5.281154 6.042663 14 H 4.387992 3.249550 1.077158 3.414373 5.392089 15 H 4.473710 3.883853 1.081992 2.593988 4.791526 16 H 2.663508 1.087160 3.915567 5.411468 5.807419 17 S 4.476493 2.328931 2.807830 5.234032 6.697750 18 O 5.254946 2.969385 3.425931 5.960648 7.510961 19 O 5.112959 3.180031 3.719323 5.922795 7.304257 11 12 13 14 15 11 H 0.000000 12 H 2.476210 0.000000 13 H 5.270342 3.242576 0.000000 14 H 6.048197 5.171617 3.274496 0.000000 15 H 5.839665 5.392334 4.365374 1.841425 0.000000 16 H 4.703353 2.484420 1.837369 4.203351 4.578010 17 S 6.536115 4.820665 2.436877 2.676476 3.236516 18 O 7.342870 5.538048 2.507821 2.828720 4.015189 19 O 7.082775 5.370584 3.539069 3.831656 3.810326 16 17 18 19 16 H 0.000000 17 S 2.711845 0.000000 18 O 3.524413 1.422962 0.000000 19 O 3.106609 1.418596 2.575893 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 0.781712 -0.613083 -0.264853 2 6 0 0.949628 0.804147 -0.185472 3 6 0 2.278103 1.324215 0.095252 4 6 0 3.360876 0.514558 0.213429 5 6 0 3.195010 -0.908940 0.139658 6 6 0 1.958140 -1.437930 -0.049748 7 6 0 -0.432238 -1.306283 -0.402720 8 6 0 -0.084249 1.735028 -0.233805 9 1 0 2.383041 2.408017 0.163125 10 1 0 4.360844 0.920371 0.359208 11 1 0 4.074817 -1.544967 0.230480 12 1 0 1.821982 -2.519772 -0.095265 13 1 0 -0.952917 -1.398870 -1.343388 14 1 0 -0.753462 1.857995 -1.068852 15 1 0 -0.177090 2.442665 0.579421 16 1 0 -0.593922 -2.108534 0.312941 17 16 0 -2.271793 0.014887 0.139928 18 8 0 -2.958918 0.087012 -1.104049 19 8 0 -2.773145 -0.207683 1.448179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2752206 0.5474406 0.4948688 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 327.8154034172 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007354 -0.001797 -0.001596 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546583710776E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-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 -0.007945891 -0.013792452 -0.007010273 2 6 -0.010019432 0.016642776 -0.006311800 3 6 0.001406644 0.002202678 0.008694989 4 6 0.001436578 0.002423241 0.000356277 5 6 0.001121462 -0.002646021 0.000160260 6 6 0.000888906 -0.002176846 0.008967866 7 6 -0.002217913 0.008752221 0.003705798 8 6 -0.004372985 -0.016645159 0.003697797 9 1 -0.000318903 0.000127327 -0.000253155 10 1 0.000344638 -0.000369290 -0.000172604 11 1 0.000355984 0.000334546 -0.000243004 12 1 -0.000286429 -0.000101656 -0.000105259 13 1 -0.003079968 0.005434622 -0.000149506 14 1 -0.004063269 -0.006340719 0.004856486 15 1 0.003985763 0.008954612 -0.008869992 16 1 0.001919099 -0.008019592 -0.006643019 17 16 0.022635451 0.005666503 -0.001271113 18 8 -0.002238172 0.000562773 0.000217178 19 8 0.000448438 -0.001009565 0.000373072 ------------------------------------------------------------------- Cartesian Forces: Max 0.022635451 RMS 0.006309940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014135114 RMS 0.003266253 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 --- -0.06803 -0.00321 0.00426 0.00939 0.01009 Eigenvalues --- 0.01132 0.01191 0.01261 0.01760 0.02210 Eigenvalues --- 0.02236 0.02649 0.02727 0.02821 0.02955 Eigenvalues --- 0.03413 0.03542 0.03647 0.04407 0.04502 Eigenvalues --- 0.04925 0.05145 0.05284 0.06323 0.08700 Eigenvalues --- 0.10698 0.10905 0.11231 0.11268 0.12660 Eigenvalues --- 0.15037 0.15327 0.16358 0.23226 0.25687 Eigenvalues --- 0.25755 0.26196 0.26492 0.27022 0.27152 Eigenvalues --- 0.27767 0.28124 0.38795 0.39488 0.47076 Eigenvalues --- 0.49939 0.51318 0.52394 0.53355 0.54262 Eigenvalues --- 0.68319 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.59902 -0.56116 -0.23254 -0.21258 0.18580 D9 A31 A29 A23 D54 1 0.16529 0.15891 0.15583 0.12169 0.08701 RFO step: Lambda0=3.053077088D-04 Lambda=-2.84285008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06965054 RMS(Int)= 0.00588869 Iteration 2 RMS(Cart)= 0.00778137 RMS(Int)= 0.00066264 Iteration 3 RMS(Cart)= 0.00001739 RMS(Int)= 0.00066251 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70108 0.01137 0.00000 0.03330 0.03295 2.73403 R2 2.74539 0.00358 0.00000 0.00796 0.00793 2.75332 R3 2.65452 -0.00651 0.00000 -0.02969 -0.02979 2.62472 R4 2.74767 0.00385 0.00000 0.01062 0.01055 2.75822 R5 2.63058 -0.00904 0.00000 -0.02560 -0.02577 2.60480 R6 2.56468 0.00236 0.00000 0.00108 0.00109 2.56576 R7 2.06166 0.00011 0.00000 -0.00002 -0.00002 2.06165 R8 2.71181 0.00391 0.00000 0.00886 0.00897 2.72078 R9 2.05787 0.00013 0.00000 0.00000 0.00000 2.05786 R10 2.56721 0.00219 0.00000 0.00077 0.00086 2.56808 R11 2.05871 0.00010 0.00000 -0.00009 -0.00009 2.05861 R12 2.06231 0.00012 0.00000 -0.00009 -0.00009 2.06222 R13 2.03927 0.00079 0.00000 0.00312 0.00312 2.04239 R14 2.05444 0.00088 0.00000 0.00328 0.00328 2.05772 R15 4.40104 -0.00910 0.00000 0.01893 0.01877 4.41981 R16 2.03553 -0.00125 0.00000 0.00232 0.00232 2.03786 R17 2.04467 -0.00064 0.00000 0.00616 0.00616 2.05083 R18 5.30603 -0.01414 0.00000 -0.25029 -0.24987 5.05616 R19 2.68901 0.00094 0.00000 0.00468 0.00468 2.69369 R20 2.68076 0.00034 0.00000 0.00146 0.00146 2.68221 A1 2.04834 -0.00052 0.00000 -0.00070 -0.00074 2.04760 A2 2.20965 -0.00058 0.00000 -0.01489 -0.01582 2.19382 A3 2.01989 0.00101 0.00000 0.01415 0.01503 2.03492 A4 2.06315 -0.00114 0.00000 -0.00813 -0.00784 2.05531 A5 2.18202 0.00077 0.00000 0.00219 0.00127 2.18329 A6 2.03320 0.00027 0.00000 0.00391 0.00426 2.03747 A7 2.13219 -0.00017 0.00000 0.00286 0.00270 2.13489 A8 2.04342 -0.00030 0.00000 -0.00343 -0.00336 2.04006 A9 2.10655 0.00047 0.00000 0.00056 0.00066 2.10722 A10 2.08874 0.00106 0.00000 0.00289 0.00284 2.09158 A11 2.11993 -0.00004 0.00000 0.00167 0.00169 2.12162 A12 2.07451 -0.00101 0.00000 -0.00454 -0.00452 2.06999 A13 2.09285 0.00103 0.00000 0.00198 0.00202 2.09487 A14 2.07316 -0.00098 0.00000 -0.00410 -0.00412 2.06904 A15 2.11714 -0.00004 0.00000 0.00213 0.00211 2.11925 A16 2.13746 -0.00031 0.00000 0.00039 0.00024 2.13770 A17 2.04387 -0.00016 0.00000 -0.00283 -0.00276 2.04111 A18 2.10066 0.00045 0.00000 0.00219 0.00225 2.10290 A19 2.14702 0.00043 0.00000 0.01379 0.01292 2.15994 A20 2.01316 0.00050 0.00000 0.01474 0.01534 2.02850 A21 1.96037 -0.00412 0.00000 -0.06495 -0.06507 1.89530 A22 2.02500 -0.00113 0.00000 -0.01740 -0.01742 2.00758 A23 1.44110 0.00067 0.00000 -0.00812 -0.00904 1.43206 A24 1.71911 0.00393 0.00000 0.04914 0.05095 1.77005 A25 2.17085 0.00093 0.00000 0.02091 0.02054 2.19139 A26 2.06574 -0.00039 0.00000 -0.01178 -0.01364 2.05210 A27 1.73588 -0.00189 0.00000 0.00728 0.00572 1.74161 A28 2.04282 -0.00064 0.00000 -0.01424 -0.01356 2.02926 A29 1.25465 -0.00226 0.00000 -0.03545 -0.03372 1.22093 A30 1.80675 0.00553 0.00000 0.08681 0.08670 1.89345 A31 1.26730 0.00438 0.00000 0.03562 0.03434 1.30164 A32 1.77877 -0.00143 0.00000 -0.01772 -0.01745 1.76132 A33 1.98780 -0.00019 0.00000 0.01355 0.01318 2.00098 A34 1.80164 -0.00216 0.00000 -0.03790 -0.03796 1.76367 A35 2.08772 0.00127 0.00000 0.03114 0.03106 2.11878 A36 2.26987 -0.00002 0.00000 -0.00657 -0.00655 2.26332 D1 0.00628 0.00042 0.00000 0.00869 0.00928 0.01556 D2 -3.02610 0.00155 0.00000 0.03143 0.03256 -2.99354 D3 3.03206 -0.00051 0.00000 -0.00598 -0.00508 3.02699 D4 -0.00031 0.00063 0.00000 0.01676 0.01820 0.01789 D5 -0.06927 -0.00069 0.00000 -0.01196 -0.01247 -0.08174 D6 3.12475 -0.00031 0.00000 -0.00660 -0.00682 3.11793 D7 -3.10772 0.00023 0.00000 0.00295 0.00253 -3.10518 D8 0.08630 0.00061 0.00000 0.00831 0.00819 0.09449 D9 1.36929 -0.00466 0.00000 -0.11999 -0.11977 1.24952 D10 -2.25283 -0.00541 0.00000 -0.09918 -0.09847 -2.35130 D11 -0.30171 -0.00287 0.00000 -0.07105 -0.06890 -0.37062 D12 -1.88646 -0.00566 0.00000 -0.13528 -0.13493 -2.02139 D13 0.77460 -0.00641 0.00000 -0.11447 -0.11363 0.66097 D14 2.72572 -0.00387 0.00000 -0.08634 -0.08406 2.64165 D15 0.06025 0.00008 0.00000 -0.00040 -0.00071 0.05954 D16 -3.12965 0.00003 0.00000 -0.00059 -0.00060 -3.13025 D17 3.10193 -0.00091 0.00000 -0.02123 -0.02214 3.07979 D18 -0.08797 -0.00097 0.00000 -0.02142 -0.02203 -0.11000 D19 -1.06596 0.00596 0.00000 0.09253 0.09284 -0.97312 D20 2.17186 0.00721 0.00000 0.15837 0.15768 2.32953 D21 0.23361 0.00195 0.00000 0.05404 0.05490 0.28851 D22 2.18317 0.00715 0.00000 0.11560 0.11658 2.29975 D23 -0.86220 0.00841 0.00000 0.18144 0.18142 -0.68078 D24 -2.80045 0.00314 0.00000 0.07711 0.07864 -2.72181 D25 -0.06545 -0.00043 0.00000 -0.00566 -0.00577 -0.07122 D26 3.07097 -0.00027 0.00000 -0.00201 -0.00188 3.06909 D27 3.12617 -0.00035 0.00000 -0.00536 -0.00578 3.12039 D28 -0.02060 -0.00019 0.00000 -0.00171 -0.00189 -0.02249 D29 0.00178 0.00010 0.00000 0.00235 0.00260 0.00438 D30 3.13538 0.00012 0.00000 0.00360 0.00375 3.13913 D31 -3.13477 -0.00005 0.00000 -0.00122 -0.00119 -3.13597 D32 -0.00117 -0.00004 0.00000 0.00003 -0.00004 -0.00121 D33 0.06664 0.00050 0.00000 0.00665 0.00675 0.07339 D34 -3.12904 0.00009 0.00000 0.00097 0.00075 -3.12829 D35 -3.06676 0.00048 0.00000 0.00540 0.00560 -3.06116 D36 0.02075 0.00008 0.00000 -0.00028 -0.00040 0.02035 D37 0.27743 0.00282 0.00000 0.06913 0.06998 0.34741 D38 2.02814 0.00162 0.00000 0.03953 0.03994 2.06808 D39 -1.73530 -0.00010 0.00000 0.02448 0.02485 -1.71044 D40 -1.86433 0.00253 0.00000 0.06449 0.06460 -1.79973 D41 -0.11361 0.00133 0.00000 0.03489 0.03455 -0.07906 D42 2.40613 -0.00039 0.00000 0.01984 0.01947 2.42560 D43 2.40591 0.00390 0.00000 0.08658 0.08697 2.49288 D44 -2.12656 0.00269 0.00000 0.05698 0.05693 -2.06964 D45 0.39318 0.00098 0.00000 0.04194 0.04184 0.43503 D46 -0.26367 -0.00284 0.00000 -0.06489 -0.06573 -0.32939 D47 -1.98367 -0.00276 0.00000 -0.06348 -0.06332 -2.04699 D48 1.62251 -0.00107 0.00000 -0.03601 -0.03582 1.58669 D49 1.88688 -0.00129 0.00000 -0.04441 -0.04478 1.84211 D50 0.16688 -0.00121 0.00000 -0.04300 -0.04237 0.12451 D51 -2.51013 0.00048 0.00000 -0.01553 -0.01488 -2.52500 D52 -2.39934 -0.00361 0.00000 -0.08529 -0.08681 -2.48615 D53 2.16385 -0.00353 0.00000 -0.08388 -0.08441 2.07944 D54 -0.51316 -0.00184 0.00000 -0.05641 -0.05691 -0.57007 Item Value Threshold Converged? Maximum Force 0.014135 0.000450 NO RMS Force 0.003266 0.000300 NO Maximum Displacement 0.258691 0.001800 NO RMS Displacement 0.072944 0.001200 NO Predicted change in Energy=-1.550531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966315 -0.162186 -0.215223 2 6 0 -1.910571 1.283521 -0.212115 3 6 0 -0.617426 1.913482 0.035510 4 6 0 0.522983 1.193264 0.191143 5 6 0 0.465978 -0.245345 0.201054 6 6 0 -0.726270 -0.879742 0.049795 7 6 0 -3.121324 -0.928508 -0.303910 8 6 0 -3.005051 2.118905 -0.277214 9 1 0 -0.593796 3.004157 0.045516 10 1 0 1.491262 1.677441 0.308937 11 1 0 1.393987 -0.802277 0.324979 12 1 0 -0.779845 -1.969545 0.068543 13 1 0 -3.711049 -1.023897 -1.204591 14 1 0 -3.758672 2.106176 -1.048454 15 1 0 -3.044936 2.949921 0.419634 16 1 0 -3.196920 -1.766653 0.387101 17 16 0 -4.939876 0.384056 0.359660 18 8 0 -5.717577 0.391467 -0.834911 19 8 0 -5.348018 0.192909 1.705574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446784 0.000000 3 C 2.488125 1.459587 0.000000 4 C 2.863386 2.468389 1.357743 0.000000 5 C 2.469058 2.855893 2.421095 1.439772 0.000000 6 C 1.456994 2.480095 2.795381 2.424452 1.358968 7 C 1.388943 2.523375 3.802844 4.245935 3.686521 8 C 2.507228 1.378402 2.416764 3.677389 4.226874 9 H 3.460855 2.181939 1.090976 2.132542 3.421487 10 H 3.951431 3.463976 2.139402 1.088975 2.181731 11 H 3.463114 3.944505 3.391890 2.181455 1.089372 12 H 2.180546 3.455394 3.886563 3.422828 2.131314 13 H 2.183001 3.090454 4.442584 4.979046 4.475437 14 H 3.008702 2.188996 3.328594 4.550008 4.993855 15 H 3.354353 2.112530 2.667314 3.983478 4.752265 16 H 2.109858 3.364122 4.507860 4.757855 3.970619 17 S 3.077489 3.211333 4.596499 5.525038 5.444682 18 O 3.842201 3.959410 5.393116 6.374970 6.301992 19 O 3.905313 4.084484 5.303583 6.145149 6.021478 6 7 8 9 10 6 C 0.000000 7 C 2.421522 0.000000 8 C 3.780431 3.049747 0.000000 9 H 3.886160 4.687894 2.588817 0.000000 10 H 3.394670 5.333151 4.555798 2.485364 0.000000 11 H 2.139443 4.560643 5.314835 4.303292 2.481677 12 H 1.091280 2.589402 4.667602 4.977233 4.303048 13 H 3.240859 1.080787 3.351964 5.244545 6.054092 14 H 4.395147 3.189023 1.078387 3.466927 5.439497 15 H 4.492139 3.946083 1.085254 2.480119 4.712595 16 H 2.646601 1.088898 3.946605 5.445508 5.817813 17 S 4.409952 2.338863 2.675604 5.084489 6.560104 18 O 5.226071 2.960545 3.263872 5.818455 7.411442 19 O 5.025210 3.202150 3.623589 5.767281 7.136538 11 12 13 14 15 11 H 0.000000 12 H 2.480689 0.000000 13 H 5.333863 3.332728 0.000000 14 H 6.074151 5.170357 3.134327 0.000000 15 H 5.813088 5.427251 4.344312 1.837555 0.000000 16 H 4.691514 2.446405 1.830164 4.168356 4.719135 17 S 6.444099 4.788533 2.437053 2.518675 3.190307 18 O 7.303746 5.547234 2.483157 2.612113 3.906735 19 O 6.953492 5.312653 3.553778 3.710967 3.815618 16 17 18 19 16 H 0.000000 17 S 2.768429 0.000000 18 O 3.536171 1.425437 0.000000 19 O 3.194601 1.419367 2.574891 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 0.765136 -0.643967 -0.321078 2 6 0 0.886793 0.795101 -0.234650 3 6 0 2.196574 1.348027 0.095711 4 6 0 3.295776 0.566642 0.252741 5 6 0 3.172670 -0.865994 0.179655 6 6 0 1.959579 -1.433418 -0.051072 7 6 0 -0.419299 -1.348156 -0.495411 8 6 0 -0.164885 1.684225 -0.293176 9 1 0 2.269659 2.434158 0.167877 10 1 0 4.279763 0.996783 0.433341 11 1 0 4.068588 -1.472630 0.306361 12 1 0 1.855504 -2.518811 -0.095608 13 1 0 -0.976616 -1.366055 -1.421250 14 1 0 -0.887145 1.749571 -1.091291 15 1 0 -0.194293 2.477048 0.447325 16 1 0 -0.560482 -2.218078 0.144121 17 16 0 -2.200765 0.011907 0.173086 18 8 0 -2.929364 0.121528 -1.047160 19 8 0 -2.670236 -0.232434 1.490088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2420640 0.5675523 0.5125170 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 329.2519553197 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000711 -0.002707 -0.005216 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404462768025E-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 -0.001622873 -0.002239476 -0.004320552 2 6 -0.003547380 0.004070660 -0.004496451 3 6 0.003659376 -0.000942260 0.007352114 4 6 -0.002080168 0.002926653 0.000069535 5 6 -0.002167635 -0.002834446 -0.000308567 6 6 0.003141664 0.000564473 0.007760624 7 6 -0.004182111 0.003860713 0.002495836 8 6 -0.005751981 -0.010081397 0.003172009 9 1 -0.000080991 -0.000037735 -0.000352527 10 1 0.000139439 -0.000291190 -0.000064916 11 1 0.000125145 0.000292379 -0.000072005 12 1 -0.000184356 0.000067750 -0.000006794 13 1 -0.003379015 0.005414860 0.000696783 14 1 -0.002141250 -0.004188623 0.003502437 15 1 0.000770984 0.006725157 -0.008859144 16 1 0.001080464 -0.006236341 -0.007077473 17 16 0.017634039 0.002508673 -0.000663597 18 8 -0.002143966 0.000887598 0.001171852 19 8 0.000730616 -0.000467450 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.017634039 RMS 0.004269915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010366577 RMS 0.002413144 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 --- -0.06782 0.00154 0.00449 0.00868 0.01113 Eigenvalues --- 0.01128 0.01248 0.01353 0.01761 0.02236 Eigenvalues --- 0.02242 0.02649 0.02741 0.02870 0.02959 Eigenvalues --- 0.03433 0.03539 0.03669 0.04433 0.04532 Eigenvalues --- 0.04948 0.05153 0.05316 0.06334 0.08760 Eigenvalues --- 0.10652 0.10905 0.11203 0.11265 0.12422 Eigenvalues --- 0.15030 0.15332 0.16304 0.23311 0.25689 Eigenvalues --- 0.25755 0.26193 0.26492 0.27061 0.27140 Eigenvalues --- 0.27773 0.28123 0.38959 0.39282 0.47083 Eigenvalues --- 0.49939 0.51324 0.52327 0.53389 0.54253 Eigenvalues --- 0.68437 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 D12 1 -0.61351 -0.55507 -0.22791 -0.21019 0.18212 A31 D9 A29 A23 D54 1 0.16659 0.16385 0.14944 0.11771 0.08827 RFO step: Lambda0=2.469046608D-04 Lambda=-2.07932733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.10256200 RMS(Int)= 0.00588872 Iteration 2 RMS(Cart)= 0.00693401 RMS(Int)= 0.00106138 Iteration 3 RMS(Cart)= 0.00002624 RMS(Int)= 0.00106111 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73403 0.00265 0.00000 0.01084 0.00961 2.74364 R2 2.75332 0.00220 0.00000 0.02664 0.02646 2.77978 R3 2.62472 -0.00056 0.00000 -0.01956 -0.02003 2.60469 R4 2.75822 0.00261 0.00000 0.03045 0.03021 2.78843 R5 2.60480 -0.00192 0.00000 -0.02301 -0.02342 2.58138 R6 2.56576 -0.00210 0.00000 -0.02281 -0.02264 2.54312 R7 2.06165 -0.00004 0.00000 0.00019 0.00019 2.06184 R8 2.72078 0.00173 0.00000 0.02597 0.02643 2.74720 R9 2.05786 -0.00001 0.00000 0.00060 0.00060 2.05846 R10 2.56808 -0.00222 0.00000 -0.02274 -0.02247 2.54561 R11 2.05861 -0.00005 0.00000 0.00011 0.00011 2.05872 R12 2.06222 -0.00006 0.00000 -0.00001 -0.00001 2.06221 R13 2.04239 0.00079 0.00000 0.00626 0.00626 2.04866 R14 2.05772 0.00023 0.00000 0.00383 0.00383 2.06155 R15 4.41981 -0.00749 0.00000 -0.06209 -0.06211 4.35770 R16 2.03786 -0.00096 0.00000 -0.00228 -0.00228 2.03558 R17 2.05083 -0.00057 0.00000 0.00362 0.00362 2.05446 R18 5.05616 -0.01037 0.00000 -0.21260 -0.21166 4.84450 R19 2.69369 0.00019 0.00000 0.00527 0.00527 2.69896 R20 2.68221 -0.00015 0.00000 0.00128 0.00128 2.68349 A1 2.04760 -0.00023 0.00000 0.00102 0.00134 2.04894 A2 2.19382 -0.00018 0.00000 -0.00832 -0.01159 2.18223 A3 2.03492 0.00032 0.00000 0.00548 0.00830 2.04323 A4 2.05531 -0.00095 0.00000 -0.00950 -0.00883 2.04648 A5 2.18329 0.00043 0.00000 0.00312 0.00002 2.18331 A6 2.03747 0.00042 0.00000 0.00426 0.00644 2.04391 A7 2.13489 0.00009 0.00000 0.00286 0.00224 2.13713 A8 2.04006 -0.00020 0.00000 -0.00985 -0.00956 2.03050 A9 2.10722 0.00011 0.00000 0.00706 0.00740 2.11461 A10 2.09158 0.00061 0.00000 0.00406 0.00406 2.09564 A11 2.12162 0.00002 0.00000 0.00837 0.00837 2.12998 A12 2.06999 -0.00063 0.00000 -0.01243 -0.01243 2.05756 A13 2.09487 0.00049 0.00000 0.00200 0.00212 2.09699 A14 2.06904 -0.00056 0.00000 -0.01141 -0.01147 2.05757 A15 2.11925 0.00008 0.00000 0.00943 0.00937 2.12862 A16 2.13770 -0.00005 0.00000 -0.00055 -0.00111 2.13659 A17 2.04111 -0.00018 0.00000 -0.00865 -0.00837 2.03274 A18 2.10290 0.00022 0.00000 0.00919 0.00945 2.11235 A19 2.15994 0.00081 0.00000 0.02226 0.02080 2.18074 A20 2.02850 0.00042 0.00000 0.01038 0.01216 2.04066 A21 1.89530 -0.00353 0.00000 -0.07817 -0.07994 1.81536 A22 2.00758 -0.00111 0.00000 -0.02636 -0.02647 1.98111 A23 1.43206 0.00019 0.00000 -0.01020 -0.01011 1.42195 A24 1.77005 0.00320 0.00000 0.07718 0.07999 1.85004 A25 2.19139 0.00074 0.00000 0.02925 0.02874 2.22013 A26 2.05210 0.00032 0.00000 0.00295 0.00341 2.05551 A27 1.74161 -0.00219 0.00000 -0.03248 -0.03541 1.70619 A28 2.02926 -0.00120 0.00000 -0.03902 -0.03967 1.98959 A29 1.22093 -0.00024 0.00000 0.00239 0.00495 1.22588 A30 1.89345 0.00356 0.00000 0.08014 0.08114 1.97458 A31 1.30164 0.00341 0.00000 0.04055 0.03730 1.33894 A32 1.76132 -0.00121 0.00000 -0.02258 -0.02181 1.73950 A33 2.00098 0.00036 0.00000 0.02731 0.02655 2.02753 A34 1.76367 -0.00201 0.00000 -0.05258 -0.05228 1.71140 A35 2.11878 0.00118 0.00000 0.04368 0.04303 2.16182 A36 2.26332 -0.00024 0.00000 -0.01422 -0.01414 2.24918 D1 0.01556 0.00024 0.00000 0.00959 0.01019 0.02575 D2 -2.99354 0.00105 0.00000 0.02890 0.03008 -2.96346 D3 3.02699 -0.00055 0.00000 -0.00713 -0.00632 3.02067 D4 0.01789 0.00026 0.00000 0.01219 0.01357 0.03146 D5 -0.08174 -0.00036 0.00000 -0.00701 -0.00766 -0.08941 D6 3.11793 -0.00027 0.00000 -0.00708 -0.00744 3.11049 D7 -3.10518 0.00039 0.00000 0.00918 0.00898 -3.09621 D8 0.09449 0.00048 0.00000 0.00911 0.00920 0.10369 D9 1.24952 -0.00481 0.00000 -0.17436 -0.17451 1.07501 D10 -2.35130 -0.00480 0.00000 -0.16579 -0.16477 -2.51607 D11 -0.37062 -0.00294 0.00000 -0.11615 -0.11310 -0.48372 D12 -2.02139 -0.00563 0.00000 -0.19125 -0.19143 -2.21282 D13 0.66097 -0.00561 0.00000 -0.18268 -0.18168 0.47929 D14 2.64165 -0.00375 0.00000 -0.13304 -0.13001 2.51164 D15 0.05954 -0.00001 0.00000 -0.00749 -0.00770 0.05184 D16 -3.13025 -0.00004 0.00000 -0.00565 -0.00555 -3.13581 D17 3.07979 -0.00074 0.00000 -0.02515 -0.02635 3.05345 D18 -0.11000 -0.00077 0.00000 -0.02331 -0.02420 -0.13420 D19 -0.97312 0.00435 0.00000 0.11785 0.11853 -0.85460 D20 2.32953 0.00550 0.00000 0.17391 0.17317 2.50270 D21 0.28851 0.00250 0.00000 0.09682 0.09667 0.38517 D22 2.29975 0.00525 0.00000 0.13793 0.13943 2.43918 D23 -0.68078 0.00640 0.00000 0.19399 0.19407 -0.48671 D24 -2.72181 0.00339 0.00000 0.11690 0.11757 -2.60424 D25 -0.07122 -0.00018 0.00000 0.00162 0.00142 -0.06980 D26 3.06909 -0.00011 0.00000 0.00400 0.00411 3.07320 D27 3.12039 -0.00013 0.00000 0.00017 -0.00037 3.12002 D28 -0.02249 -0.00006 0.00000 0.00255 0.00233 -0.02016 D29 0.00438 0.00002 0.00000 0.00111 0.00137 0.00575 D30 3.13913 0.00010 0.00000 0.00390 0.00409 -3.13996 D31 -3.13597 -0.00005 0.00000 -0.00121 -0.00123 -3.13720 D32 -0.00121 0.00003 0.00000 0.00158 0.00149 0.00028 D33 0.07339 0.00027 0.00000 0.00165 0.00182 0.07522 D34 -3.12829 0.00016 0.00000 0.00114 0.00099 -3.12729 D35 -3.06116 0.00019 0.00000 -0.00113 -0.00093 -3.06209 D36 0.02035 0.00008 0.00000 -0.00165 -0.00176 0.01859 D37 0.34741 0.00317 0.00000 0.11654 0.11770 0.46512 D38 2.06808 0.00188 0.00000 0.07326 0.07388 2.14196 D39 -1.71044 0.00062 0.00000 0.05514 0.05569 -1.65476 D40 -1.79973 0.00244 0.00000 0.10026 0.10018 -1.69954 D41 -0.07906 0.00115 0.00000 0.05699 0.05636 -0.02270 D42 2.42560 -0.00011 0.00000 0.03886 0.03817 2.46377 D43 2.49288 0.00374 0.00000 0.13367 0.13382 2.62670 D44 -2.06964 0.00245 0.00000 0.09040 0.09000 -1.97964 D45 0.43503 0.00119 0.00000 0.07227 0.07180 0.50683 D46 -0.32939 -0.00326 0.00000 -0.11408 -0.11564 -0.44503 D47 -2.04699 -0.00303 0.00000 -0.10989 -0.11013 -2.15713 D48 1.58669 -0.00106 0.00000 -0.06296 -0.06325 1.52344 D49 1.84211 -0.00176 0.00000 -0.07250 -0.07348 1.76863 D50 0.12451 -0.00153 0.00000 -0.06831 -0.06797 0.05653 D51 -2.52500 0.00044 0.00000 -0.02138 -0.02109 -2.54609 D52 -2.48615 -0.00403 0.00000 -0.13507 -0.13569 -2.62184 D53 2.07944 -0.00380 0.00000 -0.13087 -0.13018 1.94925 D54 -0.57007 -0.00183 0.00000 -0.08395 -0.08330 -0.65337 Item Value Threshold Converged? Maximum Force 0.010367 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.437720 0.001800 NO RMS Displacement 0.104312 0.001200 NO Predicted change in Energy=-1.536066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981816 -0.179083 -0.269519 2 6 0 -1.941204 1.272209 -0.264528 3 6 0 -0.646712 1.910934 0.041469 4 6 0 0.477208 1.200945 0.250730 5 6 0 0.428910 -0.251935 0.265384 6 6 0 -0.738934 -0.892130 0.063111 7 6 0 -3.124959 -0.938194 -0.399163 8 6 0 -3.032782 2.088719 -0.352526 9 1 0 -0.634451 3.001931 0.046686 10 1 0 1.441551 1.680381 0.414249 11 1 0 1.359464 -0.791028 0.439462 12 1 0 -0.794104 -1.981803 0.084245 13 1 0 -3.783398 -0.927146 -1.260332 14 1 0 -3.836233 2.027218 -1.067372 15 1 0 -3.024178 3.009924 0.224751 16 1 0 -3.167153 -1.868540 0.168988 17 16 0 -4.789076 0.407256 0.459964 18 8 0 -5.659183 0.464364 -0.671180 19 8 0 -5.116386 0.203125 1.826611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451869 0.000000 3 C 2.499477 1.475572 0.000000 4 C 2.867391 2.473719 1.345760 0.000000 5 C 2.470431 2.867275 2.425923 1.453756 0.000000 6 C 1.470997 2.497432 2.804664 2.427996 1.347080 7 C 1.378344 2.511032 3.801762 4.239561 3.680022 8 C 2.500869 1.366006 2.424906 3.670434 4.224191 9 H 3.469039 2.190068 1.091078 2.126257 3.430191 10 H 3.955324 3.474245 2.133768 1.089292 2.186652 11 H 3.470055 3.955625 3.388767 2.186768 1.089429 12 H 2.187603 3.467864 3.895762 3.431302 2.126269 13 H 2.187923 3.036851 4.425854 4.996483 4.530702 14 H 2.990518 2.192197 3.378771 4.585399 5.016196 15 H 3.391252 2.105203 2.625588 3.941165 4.750283 16 H 2.109876 3.399293 4.544592 4.765479 3.943904 17 S 2.959164 3.063235 4.426665 5.329865 5.263058 18 O 3.754782 3.826401 5.265482 6.248820 6.201219 19 O 3.790168 3.949377 5.106988 5.896383 5.778825 6 7 8 9 10 6 C 0.000000 7 C 2.430829 0.000000 8 C 3.784171 3.028675 0.000000 9 H 3.895497 4.682521 2.597175 0.000000 10 H 3.390520 5.326498 4.557888 2.488249 0.000000 11 H 2.134277 4.564537 5.311499 4.303082 2.472900 12 H 1.091274 2.599170 4.666005 4.986433 4.303330 13 H 3.319862 1.084102 3.237743 5.202097 6.074826 14 H 4.403844 3.121872 1.077181 3.527407 5.492768 15 H 4.524875 3.998383 1.087172 2.396365 4.663296 16 H 2.619320 1.090926 3.993737 5.490996 5.821954 17 S 4.271949 2.305997 2.563597 4.915695 6.359533 18 O 5.156366 2.909202 3.104521 5.674726 7.285416 19 O 4.844750 3.197258 3.556052 5.575768 6.869032 11 12 13 14 15 11 H 0.000000 12 H 2.486359 0.000000 13 H 5.418197 3.443264 0.000000 14 H 6.099863 5.162656 2.961130 0.000000 15 H 5.806002 5.469032 4.275794 1.815138 0.000000 16 H 4.660950 2.377262 1.819049 4.141640 4.880878 17 S 6.264252 4.669965 2.398215 2.421764 3.153423 18 O 7.216020 5.497581 2.408728 2.433645 3.771713 19 O 6.696951 5.147026 3.547335 3.652566 3.849859 16 17 18 19 16 H 0.000000 17 S 2.809724 0.000000 18 O 3.515471 1.428227 0.000000 19 O 3.292266 1.420044 2.569403 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 0.724707 -0.647669 -0.412043 2 6 0 0.817964 0.797112 -0.303245 3 6 0 2.118218 1.361338 0.106998 4 6 0 3.203774 0.594493 0.318158 5 6 0 3.101818 -0.852907 0.228465 6 6 0 1.922797 -1.430739 -0.072611 7 6 0 -0.437585 -1.349994 -0.647945 8 6 0 -0.237410 1.660561 -0.384582 9 1 0 2.170018 2.448067 0.189393 10 1 0 4.175724 1.022826 0.559819 11 1 0 4.002346 -1.439284 0.407535 12 1 0 1.826918 -2.516241 -0.130660 13 1 0 -1.051862 -1.253853 -1.536032 14 1 0 -1.006297 1.680150 -1.138736 15 1 0 -0.223700 2.539051 0.255739 16 1 0 -0.541705 -2.314599 -0.149131 17 16 0 -2.091873 -0.001235 0.224867 18 8 0 -2.902409 0.167719 -0.938885 19 8 0 -2.493487 -0.285158 1.557015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1807179 0.5996496 0.5415717 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 331.4625165625 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007298 -0.005605 -0.003389 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261727729538E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006598327 -0.001100991 -0.000537534 2 6 0.009154906 -0.000604103 -0.000276825 3 6 -0.010097453 0.001248488 0.002103924 4 6 0.005415657 -0.007767107 0.001386744 5 6 0.005771861 0.007175366 0.000916796 6 6 -0.009719486 -0.000521895 0.002259829 7 6 -0.004495502 0.000163191 0.001394435 8 6 -0.007786994 -0.002582468 0.003555519 9 1 -0.000183127 -0.000076437 -0.000274796 10 1 0.000063925 -0.000251484 0.000126161 11 1 0.000059265 0.000258911 0.000212314 12 1 -0.000233443 0.000088901 0.000088831 13 1 -0.000904722 0.003658183 -0.000059857 14 1 -0.000875674 -0.002579942 -0.000494286 15 1 -0.000820998 0.004302364 -0.006806512 16 1 -0.000440951 -0.003384229 -0.006188782 17 16 0.010890974 0.001341540 0.000761336 18 8 -0.003575013 0.000834262 0.001375904 19 8 0.001178448 -0.000202550 0.000456799 ------------------------------------------------------------------- Cartesian Forces: Max 0.010890974 RMS 0.003956235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006678202 RMS 0.002106077 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 --- -0.06722 0.00008 0.00442 0.00831 0.01126 Eigenvalues --- 0.01130 0.01250 0.01568 0.01759 0.02233 Eigenvalues --- 0.02298 0.02648 0.02738 0.02861 0.02965 Eigenvalues --- 0.03428 0.03538 0.03642 0.04448 0.04515 Eigenvalues --- 0.04980 0.05156 0.05325 0.06364 0.08836 Eigenvalues --- 0.10583 0.10905 0.11125 0.11270 0.12067 Eigenvalues --- 0.15023 0.15323 0.16248 0.23605 0.25688 Eigenvalues --- 0.25755 0.26187 0.26507 0.27058 0.27120 Eigenvalues --- 0.27776 0.28123 0.38738 0.39247 0.46988 Eigenvalues --- 0.49939 0.51325 0.52232 0.53386 0.54249 Eigenvalues --- 0.68389 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.62801 -0.55672 -0.22057 -0.20626 0.17691 D12 D9 A29 A23 D54 1 0.17130 0.15622 0.14399 0.11016 0.08694 RFO step: Lambda0=2.674145397D-04 Lambda=-1.57685678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.13671813 RMS(Int)= 0.00820594 Iteration 2 RMS(Cart)= 0.01069931 RMS(Int)= 0.00228031 Iteration 3 RMS(Cart)= 0.00004670 RMS(Int)= 0.00228008 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00228008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74364 0.00002 0.00000 0.02558 0.02394 2.76758 R2 2.77978 -0.00392 0.00000 -0.02508 -0.02530 2.75448 R3 2.60469 0.00285 0.00000 -0.00288 -0.00244 2.60225 R4 2.78843 -0.00427 0.00000 -0.02521 -0.02574 2.76269 R5 2.58138 0.00541 0.00000 0.01686 0.01560 2.59697 R6 2.54312 0.00668 0.00000 0.03615 0.03634 2.57946 R7 2.06184 -0.00008 0.00000 -0.00095 -0.00095 2.06089 R8 2.74720 -0.00477 0.00000 -0.02326 -0.02246 2.72474 R9 2.05846 -0.00004 0.00000 -0.00073 -0.00073 2.05774 R10 2.54561 0.00634 0.00000 0.03490 0.03549 2.58111 R11 2.05872 -0.00004 0.00000 -0.00093 -0.00093 2.05779 R12 2.06221 -0.00008 0.00000 -0.00093 -0.00093 2.06128 R13 2.04866 0.00063 0.00000 0.00205 0.00205 2.05071 R14 2.06155 -0.00032 0.00000 -0.00316 -0.00316 2.05839 R15 4.35770 -0.00284 0.00000 0.07149 0.07052 4.42822 R16 2.03558 0.00113 0.00000 0.00650 0.00650 2.04208 R17 2.05446 0.00002 0.00000 0.00430 0.00430 2.05876 R18 4.84450 -0.00546 0.00000 -0.19965 -0.19775 4.64675 R19 2.69896 0.00112 0.00000 0.00836 0.00836 2.70732 R20 2.68349 0.00020 0.00000 0.00294 0.00294 2.68643 A1 2.04894 0.00055 0.00000 0.00409 0.00395 2.05290 A2 2.18223 -0.00032 0.00000 -0.02358 -0.02818 2.15405 A3 2.04323 -0.00032 0.00000 0.01846 0.02307 2.06630 A4 2.04648 0.00061 0.00000 0.00012 0.00181 2.04829 A5 2.18331 -0.00020 0.00000 -0.01012 -0.01627 2.16704 A6 2.04391 -0.00048 0.00000 0.00908 0.01324 2.05715 A7 2.13713 0.00000 0.00000 -0.00105 -0.00234 2.13480 A8 2.03050 -0.00024 0.00000 0.01151 0.01211 2.04261 A9 2.11461 0.00025 0.00000 -0.01002 -0.00935 2.10526 A10 2.09564 -0.00057 0.00000 0.00087 0.00080 2.09644 A11 2.12998 0.00056 0.00000 -0.00895 -0.00891 2.12107 A12 2.05756 0.00001 0.00000 0.00807 0.00810 2.06566 A13 2.09699 -0.00063 0.00000 -0.00053 -0.00018 2.09682 A14 2.05757 0.00004 0.00000 0.00847 0.00829 2.06585 A15 2.12862 0.00059 0.00000 -0.00792 -0.00810 2.12051 A16 2.13659 0.00005 0.00000 -0.00213 -0.00293 2.13366 A17 2.03274 -0.00024 0.00000 0.01086 0.01123 2.04397 A18 2.11235 0.00021 0.00000 -0.00807 -0.00773 2.10462 A19 2.18074 0.00043 0.00000 0.01849 0.01945 2.20019 A20 2.04066 0.00029 0.00000 0.02236 0.02280 2.06346 A21 1.81536 -0.00258 0.00000 -0.10115 -0.10589 1.70946 A22 1.98111 -0.00086 0.00000 -0.02749 -0.02870 1.95241 A23 1.42195 0.00141 0.00000 0.03808 0.03700 1.45895 A24 1.85004 0.00172 0.00000 0.03877 0.04537 1.89541 A25 2.22013 0.00038 0.00000 0.03118 0.03019 2.25032 A26 2.05551 0.00035 0.00000 -0.00130 0.00092 2.05643 A27 1.70619 -0.00223 0.00000 -0.03234 -0.04013 1.66606 A28 1.98959 -0.00098 0.00000 -0.04593 -0.04958 1.94001 A29 1.22588 0.00177 0.00000 0.08409 0.08750 1.31338 A30 1.97458 0.00201 0.00000 0.03780 0.04036 2.01494 A31 1.33894 0.00249 0.00000 0.01552 0.00721 1.34615 A32 1.73950 -0.00031 0.00000 0.00942 0.01030 1.74980 A33 2.02753 0.00030 0.00000 0.02755 0.02961 2.05714 A34 1.71140 -0.00128 0.00000 -0.02620 -0.02631 1.68508 A35 2.16182 0.00089 0.00000 0.02934 0.03157 2.19338 A36 2.24918 -0.00079 0.00000 -0.03329 -0.03453 2.21466 D1 0.02575 0.00014 0.00000 0.00851 0.01008 0.03582 D2 -2.96346 0.00079 0.00000 0.01498 0.01812 -2.94534 D3 3.02067 -0.00058 0.00000 0.00164 0.00305 3.02372 D4 0.03146 0.00008 0.00000 0.00811 0.01110 0.04256 D5 -0.08941 -0.00008 0.00000 0.00650 0.00496 -0.08445 D6 3.11049 -0.00033 0.00000 -0.00623 -0.00708 3.10341 D7 -3.09621 0.00059 0.00000 0.01632 0.01594 -3.08027 D8 0.10369 0.00034 0.00000 0.00359 0.00389 0.10758 D9 1.07501 -0.00263 0.00000 -0.17099 -0.17033 0.90467 D10 -2.51607 -0.00319 0.00000 -0.14249 -0.13913 -2.65520 D11 -0.48372 -0.00269 0.00000 -0.15242 -0.14462 -0.62833 D12 -2.21282 -0.00327 0.00000 -0.17891 -0.17890 -2.39172 D13 0.47929 -0.00384 0.00000 -0.15041 -0.14770 0.33159 D14 2.51164 -0.00333 0.00000 -0.16034 -0.15318 2.35845 D15 0.05184 -0.00012 0.00000 -0.01887 -0.01938 0.03246 D16 -3.13581 0.00005 0.00000 -0.00808 -0.00775 3.13962 D17 3.05345 -0.00070 0.00000 -0.02647 -0.02947 3.02398 D18 -0.13420 -0.00054 0.00000 -0.01567 -0.01785 -0.15205 D19 -0.85460 0.00207 0.00000 0.07720 0.07812 -0.77648 D20 2.50270 0.00365 0.00000 0.17832 0.17678 2.67948 D21 0.38517 0.00257 0.00000 0.15515 0.15484 0.54002 D22 2.43918 0.00264 0.00000 0.08437 0.08712 2.52630 D23 -0.48671 0.00422 0.00000 0.18548 0.18578 -0.30093 D24 -2.60424 0.00314 0.00000 0.16231 0.16384 -2.44040 D25 -0.06980 0.00008 0.00000 0.01414 0.01360 -0.05620 D26 3.07320 0.00018 0.00000 0.01821 0.01841 3.09161 D27 3.12002 -0.00008 0.00000 0.00227 0.00101 3.12103 D28 -0.02016 0.00002 0.00000 0.00634 0.00582 -0.01434 D29 0.00575 0.00002 0.00000 0.00168 0.00230 0.00805 D30 -3.13996 0.00016 0.00000 0.00733 0.00791 -3.13205 D31 -3.13720 -0.00007 0.00000 -0.00223 -0.00237 -3.13957 D32 0.00028 0.00007 0.00000 0.00342 0.00324 0.00352 D33 0.07522 -0.00005 0.00000 -0.01213 -0.01162 0.06360 D34 -3.12729 0.00020 0.00000 0.00179 0.00147 -3.12583 D35 -3.06209 -0.00019 0.00000 -0.01806 -0.01744 -3.07953 D36 0.01859 0.00006 0.00000 -0.00413 -0.00436 0.01423 D37 0.46512 0.00343 0.00000 0.17068 0.17187 0.63699 D38 2.14196 0.00253 0.00000 0.14369 0.14343 2.28539 D39 -1.65476 0.00136 0.00000 0.13063 0.13161 -1.52315 D40 -1.69954 0.00267 0.00000 0.14275 0.14403 -1.55551 D41 -0.02270 0.00177 0.00000 0.11576 0.11559 0.09289 D42 2.46377 0.00060 0.00000 0.10270 0.10376 2.56753 D43 2.62670 0.00329 0.00000 0.16367 0.16446 2.79116 D44 -1.97964 0.00239 0.00000 0.13668 0.13602 -1.84362 D45 0.50683 0.00122 0.00000 0.12361 0.12419 0.63102 D46 -0.44503 -0.00325 0.00000 -0.17054 -0.17060 -0.61563 D47 -2.15713 -0.00348 0.00000 -0.18770 -0.18757 -2.34470 D48 1.52344 -0.00129 0.00000 -0.12684 -0.12804 1.39540 D49 1.76863 -0.00225 0.00000 -0.13436 -0.13494 1.63368 D50 0.05653 -0.00248 0.00000 -0.15152 -0.15192 -0.09538 D51 -2.54609 -0.00029 0.00000 -0.09066 -0.09239 -2.63847 D52 -2.62184 -0.00322 0.00000 -0.16660 -0.16472 -2.78656 D53 1.94925 -0.00346 0.00000 -0.18375 -0.18169 1.76756 D54 -0.65337 -0.00127 0.00000 -0.12289 -0.12216 -0.77553 Item Value Threshold Converged? Maximum Force 0.006678 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.643005 0.001800 NO RMS Displacement 0.139614 0.001200 NO Predicted change in Energy=-1.359323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977042 -0.211328 -0.341424 2 6 0 -1.956053 1.252978 -0.325864 3 6 0 -0.701491 1.902966 0.049489 4 6 0 0.428662 1.194883 0.340312 5 6 0 0.396497 -0.246586 0.351390 6 6 0 -0.762377 -0.908935 0.061760 7 6 0 -3.120647 -0.951314 -0.543557 8 6 0 -3.072813 2.042252 -0.461817 9 1 0 -0.691262 2.993465 0.057482 10 1 0 1.368418 1.692988 0.573701 11 1 0 1.312265 -0.782621 0.595971 12 1 0 -0.798699 -1.998917 0.082333 13 1 0 -3.822342 -0.831889 -1.362699 14 1 0 -3.890987 1.946536 -1.161227 15 1 0 -3.050023 3.036529 -0.017084 16 1 0 -3.173974 -1.947246 -0.105665 17 16 0 -4.616792 0.447017 0.595449 18 8 0 -5.658652 0.555828 -0.381882 19 8 0 -4.776123 0.250540 1.994361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464538 0.000000 3 C 2.500015 1.461951 0.000000 4 C 2.868728 2.476698 1.364993 0.000000 5 C 2.472836 2.870863 2.432548 1.441870 0.000000 6 C 1.457608 2.499796 2.812586 2.433560 1.365863 7 C 1.377051 2.502512 3.788262 4.240870 3.697008 8 C 2.508751 1.374260 2.429816 3.690769 4.235114 9 H 3.476068 2.185394 1.090577 2.137550 3.430383 10 H 3.956762 3.472021 2.145556 1.088907 2.180825 11 H 3.467654 3.959210 3.400916 2.180971 1.088938 12 H 2.182552 3.475760 3.903231 3.431228 2.138118 13 H 2.198462 2.984079 4.383311 5.007903 4.591218 14 H 2.998606 2.218744 3.411835 4.634541 5.047803 15 H 3.435849 2.114987 2.608640 3.952296 4.774214 16 H 2.121707 3.431217 4.578359 4.801131 3.981131 17 S 2.877400 2.928809 4.212772 5.106957 5.066923 18 O 3.760907 3.768076 5.155028 6.163226 6.151942 19 O 3.674788 3.786967 4.807875 5.542333 5.449998 6 7 8 9 10 6 C 0.000000 7 C 2.435085 0.000000 8 C 3.784409 2.995063 0.000000 9 H 3.903050 4.671663 2.616536 0.000000 10 H 3.401819 5.328442 4.573709 2.489980 0.000000 11 H 2.146038 4.580141 5.322381 4.308470 2.476346 12 H 1.090781 2.623099 4.668912 4.993599 4.309060 13 H 3.376152 1.085188 3.103879 5.143336 6.088402 14 H 4.408811 3.061449 1.080623 3.580440 5.543970 15 H 4.561384 4.023065 1.089447 2.360332 4.655829 16 H 2.630954 1.089254 4.006640 5.531826 5.860560 17 S 4.120673 2.343313 2.458954 4.709946 6.113563 18 O 5.129898 2.956195 2.983691 5.550683 7.182338 19 O 4.603204 3.259767 3.484868 5.287837 6.469490 11 12 13 14 15 11 H 0.000000 12 H 2.489854 0.000000 13 H 5.495726 3.548589 0.000000 14 H 6.132689 5.164812 2.786566 0.000000 15 H 5.830206 5.516707 4.167951 1.790075 0.000000 16 H 4.687749 2.383263 1.801260 4.097542 4.986103 17 S 6.055223 4.563300 2.470040 2.421004 3.087967 18 O 7.165287 5.510114 2.501959 2.380354 3.618274 19 O 6.331776 4.953363 3.653930 3.690204 3.845396 16 17 18 19 16 H 0.000000 17 S 2.881974 0.000000 18 O 3.537697 1.432651 0.000000 19 O 3.436168 1.421599 2.553153 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 0.709706 -0.667530 -0.524931 2 6 0 0.754780 0.791427 -0.405406 3 6 0 1.993868 1.386812 0.092066 4 6 0 3.090899 0.636180 0.402355 5 6 0 3.033368 -0.801595 0.310256 6 6 0 1.884091 -1.417279 -0.096776 7 6 0 -0.431238 -1.367009 -0.849347 8 6 0 -0.337354 1.612074 -0.554978 9 1 0 2.022274 2.473692 0.177163 10 1 0 4.022297 1.096648 0.728217 11 1 0 3.922377 -1.372821 0.573218 12 1 0 1.827838 -2.505050 -0.155023 13 1 0 -1.077209 -1.176312 -1.700222 14 1 0 -1.110864 1.582449 -1.309000 15 1 0 -0.325868 2.572608 -0.041035 16 1 0 -0.529414 -2.389376 -0.486578 17 16 0 -1.972650 -0.018607 0.289502 18 8 0 -2.948157 0.179739 -0.740806 19 8 0 -2.224062 -0.307566 1.658530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0860672 0.6331569 0.5766370 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1025728560 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000935 -0.009863 -0.007387 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.150270974621E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056549 0.007450097 -0.000900898 2 6 -0.001241651 -0.004781650 -0.001527109 3 6 0.009782545 -0.006544100 0.004917477 4 6 -0.010381254 0.006432664 -0.002311348 5 6 -0.010629829 -0.006097556 -0.002441622 6 6 0.010722086 0.005617929 0.005071326 7 6 -0.003409956 0.001765553 0.002468287 8 6 0.000476979 -0.003209367 0.003614189 9 1 0.000074297 -0.000377106 -0.000242496 10 1 -0.000267278 -0.000034749 -0.000090457 11 1 -0.000294645 0.000037722 0.000022486 12 1 0.000026113 0.000376327 -0.000024239 13 1 -0.000289140 0.004884997 0.001532559 14 1 0.001600234 -0.004208884 -0.001590125 15 1 -0.001523485 0.001008297 -0.003249920 16 1 -0.000476155 -0.001469841 -0.003961449 17 16 0.003612088 -0.000556083 -0.004591948 18 8 -0.000950033 -0.000403098 0.002378406 19 8 0.003112535 0.000108848 0.000926881 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722086 RMS 0.003987656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012653456 RMS 0.002267062 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 --- -0.06662 0.00185 0.00449 0.00787 0.01125 Eigenvalues --- 0.01157 0.01258 0.01562 0.01761 0.02234 Eigenvalues --- 0.02295 0.02649 0.02742 0.02869 0.02966 Eigenvalues --- 0.03424 0.03564 0.03595 0.04456 0.04539 Eigenvalues --- 0.04987 0.05163 0.05331 0.06373 0.08939 Eigenvalues --- 0.10605 0.10884 0.10921 0.11285 0.11731 Eigenvalues --- 0.15020 0.15327 0.16219 0.24016 0.25688 Eigenvalues --- 0.25752 0.26181 0.26526 0.27060 0.27092 Eigenvalues --- 0.27783 0.28124 0.38178 0.39223 0.46729 Eigenvalues --- 0.49942 0.51325 0.52131 0.53382 0.54254 Eigenvalues --- 0.68629 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.63511 -0.54794 -0.21966 -0.20886 0.17990 D12 D9 A29 A23 D54 1 0.16907 0.15745 0.14077 0.10307 0.08609 RFO step: Lambda0=7.745792934D-05 Lambda=-1.18206808D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13711138 RMS(Int)= 0.00781924 Iteration 2 RMS(Cart)= 0.00983531 RMS(Int)= 0.00202159 Iteration 3 RMS(Cart)= 0.00004064 RMS(Int)= 0.00202136 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00202136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76758 -0.00809 0.00000 -0.04139 -0.04300 2.72458 R2 2.75448 0.00039 0.00000 0.03642 0.03598 2.79046 R3 2.60225 -0.00007 0.00000 -0.00807 -0.00945 2.59280 R4 2.76269 -0.00039 0.00000 0.03375 0.03350 2.79618 R5 2.59697 -0.00301 0.00000 -0.02321 -0.02276 2.57422 R6 2.57946 -0.01240 0.00000 -0.05644 -0.05594 2.52352 R7 2.06089 -0.00038 0.00000 0.00021 0.00021 2.06111 R8 2.72474 0.00031 0.00000 0.03972 0.04048 2.76522 R9 2.05774 -0.00027 0.00000 0.00165 0.00165 2.05939 R10 2.58111 -0.01265 0.00000 -0.05673 -0.05645 2.52465 R11 2.05779 -0.00026 0.00000 0.00140 0.00140 2.05919 R12 2.06128 -0.00038 0.00000 -0.00001 -0.00001 2.06127 R13 2.05071 -0.00043 0.00000 0.00434 0.00434 2.05505 R14 2.05839 -0.00023 0.00000 0.00125 0.00125 2.05964 R15 4.42822 -0.00603 0.00000 -0.14141 -0.13982 4.28840 R16 2.04208 0.00019 0.00000 0.00559 0.00559 2.04767 R17 2.05876 -0.00044 0.00000 -0.00273 -0.00273 2.05603 R18 4.64675 -0.00367 0.00000 -0.04922 -0.04967 4.59708 R19 2.70732 -0.00096 0.00000 0.00196 0.00196 2.70927 R20 2.68643 0.00055 0.00000 0.00451 0.00451 2.69094 A1 2.05290 -0.00029 0.00000 0.00387 0.00509 2.05798 A2 2.15405 0.00008 0.00000 -0.01841 -0.02418 2.12988 A3 2.06630 0.00017 0.00000 0.01423 0.01855 2.08485 A4 2.04829 -0.00047 0.00000 0.00252 0.00253 2.05082 A5 2.16704 -0.00034 0.00000 -0.02846 -0.03276 2.13428 A6 2.05715 0.00081 0.00000 0.02788 0.03194 2.08908 A7 2.13480 -0.00004 0.00000 -0.00714 -0.00789 2.12691 A8 2.04261 0.00003 0.00000 -0.01301 -0.01265 2.02996 A9 2.10526 0.00001 0.00000 0.02034 0.02070 2.12597 A10 2.09644 0.00060 0.00000 0.00578 0.00605 2.10249 A11 2.12107 -0.00040 0.00000 0.01338 0.01323 2.13430 A12 2.06566 -0.00020 0.00000 -0.01913 -0.01928 2.04639 A13 2.09682 0.00042 0.00000 0.00473 0.00477 2.10159 A14 2.06585 -0.00010 0.00000 -0.01879 -0.01882 2.04704 A15 2.12051 -0.00032 0.00000 0.01406 0.01403 2.13455 A16 2.13366 -0.00020 0.00000 -0.00770 -0.00883 2.12483 A17 2.04397 0.00011 0.00000 -0.01196 -0.01149 2.03248 A18 2.10462 0.00011 0.00000 0.02039 0.02091 2.12553 A19 2.20019 -0.00025 0.00000 -0.00492 -0.00619 2.19400 A20 2.06346 0.00008 0.00000 0.01064 0.01373 2.07719 A21 1.70946 -0.00048 0.00000 -0.06546 -0.07184 1.63763 A22 1.95241 0.00035 0.00000 -0.00411 -0.00526 1.94715 A23 1.45895 -0.00061 0.00000 0.01296 0.01429 1.47324 A24 1.89541 0.00064 0.00000 0.05522 0.05864 1.95405 A25 2.25032 -0.00107 0.00000 -0.01868 -0.01743 2.23289 A26 2.05643 0.00042 0.00000 0.03025 0.03058 2.08701 A27 1.66606 -0.00027 0.00000 -0.07729 -0.08396 1.58210 A28 1.94001 0.00049 0.00000 -0.01401 -0.01484 1.92517 A29 1.31338 0.00078 0.00000 0.08010 0.07987 1.39326 A30 2.01494 -0.00029 0.00000 0.00676 0.01303 2.02798 A31 1.34615 -0.00124 0.00000 -0.01249 -0.01995 1.32619 A32 1.74980 -0.00057 0.00000 -0.00499 -0.00495 1.74485 A33 2.05714 0.00123 0.00000 0.03235 0.03594 2.09308 A34 1.68508 0.00036 0.00000 0.01779 0.01917 1.70426 A35 2.19338 -0.00002 0.00000 -0.00831 -0.00663 2.18675 A36 2.21466 -0.00022 0.00000 -0.02043 -0.02184 2.19282 D1 0.03582 -0.00025 0.00000 -0.00699 -0.00767 0.02816 D2 -2.94534 -0.00024 0.00000 -0.02419 -0.02373 -2.96906 D3 3.02372 -0.00057 0.00000 -0.00807 -0.00994 3.01378 D4 0.04256 -0.00056 0.00000 -0.02527 -0.02599 0.01656 D5 -0.08445 0.00031 0.00000 0.02319 0.02314 -0.06131 D6 3.10341 0.00001 0.00000 0.00476 0.00451 3.10792 D7 -3.08027 0.00062 0.00000 0.02713 0.02918 -3.05109 D8 0.10758 0.00032 0.00000 0.00870 0.01055 0.11814 D9 0.90467 -0.00280 0.00000 -0.16693 -0.16689 0.73779 D10 -2.65520 -0.00216 0.00000 -0.16276 -0.16084 -2.81604 D11 -0.62833 -0.00167 0.00000 -0.13512 -0.13250 -0.76083 D12 -2.39172 -0.00316 0.00000 -0.16891 -0.17038 -2.56210 D13 0.33159 -0.00252 0.00000 -0.16473 -0.16433 0.16726 D14 2.35845 -0.00203 0.00000 -0.13710 -0.13599 2.22247 D15 0.03246 0.00000 0.00000 -0.01365 -0.01264 0.01982 D16 3.13962 -0.00005 0.00000 -0.00681 -0.00623 3.13339 D17 3.02398 -0.00011 0.00000 -0.00273 -0.00305 3.02093 D18 -0.15205 -0.00016 0.00000 0.00412 0.00337 -0.14868 D19 -0.77648 0.00095 0.00000 0.10080 0.10023 -0.67625 D20 2.67948 0.00151 0.00000 0.11237 0.10889 2.78837 D21 0.54002 0.00186 0.00000 0.14364 0.13771 0.67773 D22 2.52630 0.00108 0.00000 0.08570 0.08649 2.61279 D23 -0.30093 0.00164 0.00000 0.09727 0.09515 -0.20578 D24 -2.44040 0.00198 0.00000 0.12855 0.12397 -2.31643 D25 -0.05620 0.00011 0.00000 0.01882 0.01835 -0.03786 D26 3.09161 0.00000 0.00000 0.01558 0.01524 3.10685 D27 3.12103 0.00017 0.00000 0.01241 0.01226 3.13329 D28 -0.01434 0.00006 0.00000 0.00917 0.00916 -0.00518 D29 0.00805 -0.00009 0.00000 -0.00279 -0.00305 0.00500 D30 -3.13205 -0.00002 0.00000 0.00044 0.00071 -3.13133 D31 -3.13957 0.00002 0.00000 0.00046 0.00001 -3.13956 D32 0.00352 0.00009 0.00000 0.00370 0.00378 0.00729 D33 0.06360 -0.00014 0.00000 -0.01879 -0.01826 0.04533 D34 -3.12583 0.00017 0.00000 -0.00060 0.00047 -3.12536 D35 -3.07953 -0.00021 0.00000 -0.02215 -0.02225 -3.10179 D36 0.01423 0.00010 0.00000 -0.00397 -0.00353 0.01070 D37 0.63699 0.00125 0.00000 0.15337 0.15228 0.78927 D38 2.28539 0.00155 0.00000 0.17088 0.17018 2.45557 D39 -1.52315 0.00178 0.00000 0.16628 0.16715 -1.35600 D40 -1.55551 0.00154 0.00000 0.15465 0.15379 -1.40172 D41 0.09289 0.00183 0.00000 0.17216 0.17169 0.26458 D42 2.56753 0.00207 0.00000 0.16757 0.16866 2.73619 D43 2.79116 0.00136 0.00000 0.15440 0.15261 2.94377 D44 -1.84362 0.00165 0.00000 0.17191 0.17051 -1.67311 D45 0.63102 0.00189 0.00000 0.16732 0.16748 0.79850 D46 -0.61563 -0.00202 0.00000 -0.16741 -0.16826 -0.78389 D47 -2.34470 -0.00125 0.00000 -0.15749 -0.15710 -2.50180 D48 1.39540 -0.00136 0.00000 -0.13677 -0.13807 1.25733 D49 1.63368 -0.00313 0.00000 -0.17379 -0.17472 1.45897 D50 -0.09538 -0.00236 0.00000 -0.16386 -0.16356 -0.25894 D51 -2.63847 -0.00247 0.00000 -0.14315 -0.14452 -2.78300 D52 -2.78656 -0.00222 0.00000 -0.15684 -0.15732 -2.94388 D53 1.76756 -0.00146 0.00000 -0.14691 -0.14616 1.62140 D54 -0.77553 -0.00156 0.00000 -0.12619 -0.12713 -0.90266 Item Value Threshold Converged? Maximum Force 0.012653 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.751496 0.001800 NO RMS Displacement 0.140217 0.001200 NO Predicted change in Energy=-1.027307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995788 -0.190222 -0.390120 2 6 0 -1.968511 1.251192 -0.372240 3 6 0 -0.717913 1.905508 0.071962 4 6 0 0.360148 1.200325 0.423765 5 6 0 0.321787 -0.262464 0.425245 6 6 0 -0.791056 -0.910171 0.068986 7 6 0 -3.146734 -0.893246 -0.642320 8 6 0 -3.084490 2.002745 -0.585297 9 1 0 -0.716064 2.996195 0.070372 10 1 0 1.294701 1.675262 0.721536 11 1 0 1.227569 -0.785635 0.730609 12 1 0 -0.849180 -1.999375 0.076287 13 1 0 -3.883211 -0.652505 -1.405388 14 1 0 -3.886893 1.818936 -1.289934 15 1 0 -3.108234 3.036672 -0.247386 16 1 0 -3.200166 -1.942078 -0.350759 17 16 0 -4.424693 0.424571 0.691848 18 8 0 -5.616261 0.500115 -0.101825 19 8 0 -4.378448 0.261321 2.105689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441783 0.000000 3 C 2.497713 1.479676 0.000000 4 C 2.854201 2.461476 1.335388 0.000000 5 C 2.457883 2.858777 2.430203 1.463293 0.000000 6 C 1.476646 2.500515 2.816631 2.430090 1.335988 7 C 1.372051 2.461659 3.773910 4.221113 3.683506 8 C 2.456109 1.362216 2.458075 3.677990 4.213679 9 H 3.464535 2.193072 1.090690 2.123268 3.438303 10 H 3.942477 3.467670 2.127340 1.089781 2.188408 11 H 3.464186 3.947135 3.385405 2.188747 1.089677 12 H 2.192095 3.467026 3.907091 3.438211 2.123628 13 H 2.192451 2.890940 4.329562 4.978441 4.602755 14 H 2.902182 2.201064 3.450317 4.621341 4.998705 15 H 3.416249 2.121908 2.663673 3.981493 4.806431 16 H 2.126283 3.422632 4.598282 4.811488 3.978371 17 S 2.729140 2.801502 4.039512 4.854726 4.803350 18 O 3.696959 3.734075 5.098936 6.040198 6.009970 19 O 3.479946 3.595521 4.498768 5.115162 5.019009 6 7 8 9 10 6 C 0.000000 7 C 2.460785 0.000000 8 C 3.764705 2.897221 0.000000 9 H 3.907087 4.641534 2.650714 0.000000 10 H 3.385361 5.308830 4.581743 2.492399 0.000000 11 H 2.127934 4.585962 5.300993 4.303006 2.461829 12 H 1.090778 2.649278 4.631551 4.997347 4.302967 13 H 3.435344 1.087486 2.891515 5.051901 6.062431 14 H 4.344985 2.884990 1.083582 3.645618 5.560177 15 H 4.587699 3.949900 1.088004 2.413522 4.709361 16 H 2.654209 1.089914 3.953482 5.543885 5.868457 17 S 3.920818 2.269322 2.432669 4.555592 5.854621 18 O 5.029978 2.886546 2.983539 5.502000 7.058349 19 O 4.288348 3.225166 3.456630 5.003510 6.008305 11 12 13 14 15 11 H 0.000000 12 H 2.492828 0.000000 13 H 5.540783 3.635211 0.000000 14 H 6.084744 5.066928 2.474139 0.000000 15 H 5.862226 5.529002 3.943550 1.782161 0.000000 16 H 4.702293 2.390143 1.800498 3.936861 4.980672 17 S 5.780499 4.363338 2.419027 2.482124 3.072182 18 O 7.013138 5.385557 2.455864 2.478226 3.570086 19 O 5.866378 4.656710 3.661693 3.768029 3.853957 16 17 18 19 16 H 0.000000 17 S 2.861385 0.000000 18 O 3.444385 1.433686 0.000000 19 O 3.503920 1.423986 2.542110 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 0.642821 -0.622720 -0.627750 2 6 0 0.702902 0.809445 -0.472725 3 6 0 1.934930 1.382227 0.113339 4 6 0 2.969094 0.615600 0.468373 5 6 0 2.896113 -0.839291 0.329832 6 6 0 1.795549 -1.417732 -0.159074 7 6 0 -0.504248 -1.264662 -1.021026 8 6 0 -0.377574 1.610578 -0.688105 9 1 0 1.962697 2.467873 0.214373 10 1 0 3.891800 1.032822 0.871065 11 1 0 3.765979 -1.415315 0.644359 12 1 0 1.711298 -2.500739 -0.258045 13 1 0 -1.180298 -0.932646 -1.805468 14 1 0 -1.133462 1.516637 -1.458792 15 1 0 -0.400149 2.609217 -0.256870 16 1 0 -0.602518 -2.333820 -0.833524 17 16 0 -1.839848 -0.037630 0.342934 18 8 0 -2.971566 0.146442 -0.517758 19 8 0 -1.895346 -0.331770 1.735104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0249508 0.6779377 0.6253015 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 336.2628927843 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.011429 -0.013991 0.000057 Ang= -2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.931774194942E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015318640 -0.010315488 0.000531994 2 6 0.016960868 0.005919807 0.001629693 3 6 -0.022970759 0.006810146 -0.006054476 4 6 0.015189341 -0.017143465 0.004992258 5 6 0.015888092 0.016329079 0.005500310 6 6 -0.022766075 -0.005152462 -0.006874775 7 6 -0.003956321 -0.004508931 0.002325546 8 6 -0.008495648 0.006526558 0.002763612 9 1 -0.000370602 0.000038193 -0.000055534 10 1 0.000233671 -0.000187787 0.000090912 11 1 0.000240298 0.000175243 0.000143815 12 1 -0.000272103 -0.000021441 -0.000253914 13 1 0.001150880 0.001461440 -0.001421688 14 1 0.000660798 -0.003821220 -0.000086922 15 1 -0.000707151 0.000588072 -0.001411436 16 1 -0.001436647 0.000016105 -0.001962428 17 16 -0.008145767 0.003135901 -0.001515516 18 8 -0.001220309 0.000208811 0.001354986 19 8 0.004698795 -0.000058561 0.000303564 ------------------------------------------------------------------- Cartesian Forces: Max 0.022970759 RMS 0.007569534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019188038 RMS 0.003349706 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 --- -0.06603 -0.00044 0.00446 0.00913 0.01127 Eigenvalues --- 0.01162 0.01259 0.01609 0.01755 0.02235 Eigenvalues --- 0.02352 0.02649 0.02735 0.02862 0.02967 Eigenvalues --- 0.03416 0.03505 0.03616 0.04458 0.04513 Eigenvalues --- 0.04962 0.05151 0.05359 0.06363 0.09443 Eigenvalues --- 0.10484 0.10632 0.10907 0.11305 0.11573 Eigenvalues --- 0.15021 0.15328 0.16230 0.25052 0.25688 Eigenvalues --- 0.25748 0.26173 0.26655 0.27041 0.27083 Eigenvalues --- 0.27809 0.28125 0.37521 0.39430 0.46453 Eigenvalues --- 0.49942 0.51326 0.52036 0.53391 0.54264 Eigenvalues --- 0.68793 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.63267 -0.55026 -0.21777 -0.21037 0.18065 D12 D9 A29 A23 D54 1 0.16702 0.15785 0.13844 0.09593 0.08491 RFO step: Lambda0=2.749886953D-05 Lambda=-1.10828538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.09916873 RMS(Int)= 0.00492355 Iteration 2 RMS(Cart)= 0.00548977 RMS(Int)= 0.00105876 Iteration 3 RMS(Cart)= 0.00001000 RMS(Int)= 0.00105872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72458 0.00706 0.00000 0.04609 0.04587 2.77045 R2 2.79046 -0.00809 0.00000 -0.06153 -0.06147 2.72899 R3 2.59280 0.00708 0.00000 0.02018 0.02133 2.61413 R4 2.79618 -0.00820 0.00000 -0.06274 -0.06295 2.73324 R5 2.57422 0.00988 0.00000 0.03680 0.03560 2.60982 R6 2.52352 0.01909 0.00000 0.06669 0.06661 2.59013 R7 2.06111 0.00004 0.00000 -0.00226 -0.00226 2.05885 R8 2.76522 -0.00750 0.00000 -0.05078 -0.05063 2.71459 R9 2.05939 0.00014 0.00000 -0.00112 -0.00112 2.05827 R10 2.52465 0.01919 0.00000 0.06654 0.06676 2.59141 R11 2.05919 0.00016 0.00000 -0.00106 -0.00106 2.05813 R12 2.06127 0.00003 0.00000 -0.00243 -0.00243 2.05884 R13 2.05505 0.00054 0.00000 0.00047 0.00047 2.05552 R14 2.05964 -0.00047 0.00000 -0.01073 -0.01073 2.04891 R15 4.28840 0.00420 0.00000 0.11977 0.11857 4.40697 R16 2.04767 0.00022 0.00000 0.00548 0.00548 2.05315 R17 2.05603 0.00014 0.00000 -0.00377 -0.00377 2.05226 R18 4.59708 -0.00054 0.00000 -0.14181 -0.14055 4.45653 R19 2.70927 0.00028 0.00000 -0.00181 -0.00181 2.70746 R20 2.69094 0.00046 0.00000 0.00196 0.00196 2.69291 A1 2.05798 0.00127 0.00000 0.00652 0.00591 2.06389 A2 2.12988 -0.00245 0.00000 -0.04967 -0.05008 2.07980 A3 2.08485 0.00103 0.00000 0.04135 0.04232 2.12717 A4 2.05082 0.00183 0.00000 0.00783 0.00895 2.05977 A5 2.13428 -0.00165 0.00000 -0.03540 -0.03785 2.09643 A6 2.08908 -0.00032 0.00000 0.02708 0.02830 2.11738 A7 2.12691 -0.00055 0.00000 -0.00848 -0.00903 2.11788 A8 2.02996 -0.00011 0.00000 0.02311 0.02335 2.05330 A9 2.12597 0.00066 0.00000 -0.01434 -0.01408 2.11189 A10 2.10249 -0.00114 0.00000 0.00161 0.00139 2.10388 A11 2.13430 0.00085 0.00000 -0.01866 -0.01856 2.11574 A12 2.04639 0.00028 0.00000 0.01705 0.01715 2.06354 A13 2.10159 -0.00104 0.00000 0.00155 0.00165 2.10324 A14 2.04704 0.00023 0.00000 0.01701 0.01695 2.06399 A15 2.13455 0.00081 0.00000 -0.01856 -0.01861 2.11593 A16 2.12483 -0.00039 0.00000 -0.00795 -0.00798 2.11684 A17 2.03248 -0.00016 0.00000 0.02106 0.02105 2.05354 A18 2.12553 0.00055 0.00000 -0.01281 -0.01283 2.11270 A19 2.19400 0.00001 0.00000 -0.01635 -0.01648 2.17752 A20 2.07719 -0.00060 0.00000 0.02161 0.02130 2.09849 A21 1.63763 0.00165 0.00000 -0.04013 -0.04053 1.59709 A22 1.94715 0.00016 0.00000 0.00353 0.00373 1.95088 A23 1.47324 -0.00097 0.00000 -0.00041 -0.00269 1.47055 A24 1.95405 0.00035 0.00000 0.01656 0.01895 1.97300 A25 2.23289 -0.00079 0.00000 -0.03912 -0.04075 2.19215 A26 2.08701 -0.00045 0.00000 0.00902 0.01015 2.09716 A27 1.58210 0.00188 0.00000 0.00495 0.00217 1.58427 A28 1.92517 0.00118 0.00000 0.01877 0.01862 1.94379 A29 1.39326 -0.00204 0.00000 0.04566 0.04903 1.44229 A30 2.02798 -0.00008 0.00000 -0.02684 -0.02649 2.00149 A31 1.32619 0.00143 0.00000 -0.02497 -0.02911 1.29708 A32 1.74485 0.00079 0.00000 0.05091 0.05202 1.79687 A33 2.09308 -0.00168 0.00000 -0.01809 -0.02001 2.07307 A34 1.70426 0.00011 0.00000 0.06393 0.06437 1.76862 A35 2.18675 -0.00129 0.00000 -0.06143 -0.06089 2.12587 A36 2.19282 0.00098 0.00000 -0.00367 -0.00360 2.18922 D1 0.02816 0.00014 0.00000 -0.00556 -0.00463 0.02352 D2 -2.96906 0.00128 0.00000 -0.00400 -0.00250 -2.97156 D3 3.01378 -0.00089 0.00000 -0.01492 -0.01351 3.00027 D4 0.01656 0.00025 0.00000 -0.01336 -0.01138 0.00518 D5 -0.06131 -0.00027 0.00000 0.01838 0.01753 -0.04378 D6 3.10792 -0.00036 0.00000 0.00600 0.00549 3.11341 D7 -3.05109 0.00105 0.00000 0.03582 0.03528 -3.01581 D8 0.11814 0.00096 0.00000 0.02343 0.02324 0.14137 D9 0.73779 0.00151 0.00000 -0.06711 -0.06609 0.67169 D10 -2.81604 0.00023 0.00000 -0.03889 -0.03774 -2.85377 D11 -0.76083 0.00152 0.00000 -0.03762 -0.03448 -0.79531 D12 -2.56210 0.00048 0.00000 -0.07978 -0.07886 -2.64096 D13 0.16726 -0.00079 0.00000 -0.05157 -0.05050 0.11676 D14 2.22247 0.00050 0.00000 -0.05030 -0.04724 2.17522 D15 0.01982 0.00021 0.00000 -0.00840 -0.00893 0.01089 D16 3.13339 0.00038 0.00000 0.00270 0.00275 3.13614 D17 3.02093 -0.00102 0.00000 -0.01525 -0.01681 3.00412 D18 -0.14868 -0.00085 0.00000 -0.00416 -0.00512 -0.15381 D19 -0.67625 0.00014 0.00000 0.03039 0.03138 -0.64487 D20 2.78837 0.00016 0.00000 0.07314 0.07276 2.86114 D21 0.67773 -0.00085 0.00000 0.09893 0.09967 0.77740 D22 2.61279 0.00113 0.00000 0.03366 0.03537 2.64816 D23 -0.20578 0.00116 0.00000 0.07641 0.07676 -0.12902 D24 -2.31643 0.00015 0.00000 0.10221 0.10367 -2.21276 D25 -0.03786 -0.00024 0.00000 0.01144 0.01121 -0.02665 D26 3.10685 0.00003 0.00000 0.01516 0.01526 3.12211 D27 3.13329 -0.00041 0.00000 -0.00086 -0.00147 3.13182 D28 -0.00518 -0.00014 0.00000 0.00286 0.00258 -0.00260 D29 0.00500 0.00012 0.00000 0.00130 0.00166 0.00666 D30 -3.13133 0.00024 0.00000 0.00356 0.00380 -3.12753 D31 -3.13956 -0.00013 0.00000 -0.00230 -0.00233 3.14129 D32 0.00729 -0.00002 0.00000 -0.00004 -0.00019 0.00710 D33 0.04533 0.00013 0.00000 -0.01625 -0.01607 0.02926 D34 -3.12536 0.00022 0.00000 -0.00267 -0.00309 -3.12845 D35 -3.10179 0.00001 0.00000 -0.01852 -0.01817 -3.11996 D36 0.01070 0.00009 0.00000 -0.00493 -0.00519 0.00551 D37 0.78927 0.00099 0.00000 0.09506 0.09605 0.88532 D38 2.45557 0.00114 0.00000 0.14594 0.14595 2.60152 D39 -1.35600 0.00185 0.00000 0.18054 0.18089 -1.17511 D40 -1.40172 0.00111 0.00000 0.10859 0.10899 -1.29273 D41 0.26458 0.00126 0.00000 0.15947 0.15889 0.42347 D42 2.73619 0.00197 0.00000 0.19407 0.19383 2.93003 D43 2.94377 0.00130 0.00000 0.10411 0.10502 3.04880 D44 -1.67311 0.00146 0.00000 0.15499 0.15492 -1.51819 D45 0.79850 0.00217 0.00000 0.18959 0.18986 0.98837 D46 -0.78389 0.00002 0.00000 -0.09441 -0.09445 -0.87834 D47 -2.50180 -0.00091 0.00000 -0.12980 -0.12952 -2.63132 D48 1.25733 -0.00119 0.00000 -0.13818 -0.13773 1.11960 D49 1.45897 -0.00094 0.00000 -0.14141 -0.14128 1.31769 D50 -0.25894 -0.00187 0.00000 -0.17681 -0.17635 -0.43529 D51 -2.78300 -0.00215 0.00000 -0.18519 -0.18456 -2.96756 D52 -2.94388 -0.00056 0.00000 -0.09870 -0.09860 -3.04247 D53 1.62140 -0.00149 0.00000 -0.13409 -0.13367 1.48773 D54 -0.90266 -0.00177 0.00000 -0.14247 -0.14188 -1.04454 Item Value Threshold Converged? Maximum Force 0.019188 0.000450 NO RMS Force 0.003350 0.000300 NO Maximum Displacement 0.531857 0.001800 NO RMS Displacement 0.099912 0.001200 NO Predicted change in Energy=-8.256398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969257 -0.224963 -0.429928 2 6 0 -1.959400 1.240569 -0.391906 3 6 0 -0.765863 1.899647 0.090860 4 6 0 0.332163 1.183202 0.490470 5 6 0 0.313629 -0.253038 0.470333 6 6 0 -0.800582 -0.928930 0.043470 7 6 0 -3.149415 -0.883729 -0.724675 8 6 0 -3.118779 1.948069 -0.642104 9 1 0 -0.763171 2.988939 0.111655 10 1 0 1.236390 1.682006 0.836740 11 1 0 1.201845 -0.784970 0.808411 12 1 0 -0.828651 -2.018036 0.036017 13 1 0 -3.878378 -0.551052 -1.460275 14 1 0 -3.879688 1.678608 -1.369322 15 1 0 -3.188810 2.996025 -0.365884 16 1 0 -3.255574 -1.939565 -0.502163 17 16 0 -4.348648 0.482195 0.736365 18 8 0 -5.644245 0.543932 0.127827 19 8 0 -4.097001 0.378240 2.135137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466059 0.000000 3 C 2.496667 1.446367 0.000000 4 C 2.850718 2.456245 1.370636 0.000000 5 C 2.454145 2.853240 2.437899 1.436500 0.000000 6 C 1.444118 2.497827 2.829187 2.438036 1.371316 7 C 1.383336 2.457542 3.754144 4.227311 3.717322 8 C 2.467486 1.381055 2.464913 3.711704 4.226560 9 H 3.475215 2.177460 1.089494 2.145681 3.434904 10 H 3.939181 3.452175 2.147724 1.089190 2.174888 11 H 3.450069 3.941705 3.404984 2.175116 1.089117 12 H 2.175592 3.475662 3.918570 3.435395 2.146777 13 H 2.193784 2.834395 4.254373 4.953957 4.624822 14 H 2.855834 2.198801 3.446287 4.630760 4.969858 15 H 3.444731 2.143303 2.698395 4.051780 4.850025 16 H 2.144689 3.435910 4.614097 4.858894 4.065628 17 S 2.742592 2.748932 3.906686 4.739395 4.727384 18 O 3.795764 3.785962 5.063393 6.021431 6.020692 19 O 3.386843 3.420365 4.194071 4.792743 4.756442 6 7 8 9 10 6 C 0.000000 7 C 2.471661 0.000000 8 C 3.757815 2.833167 0.000000 9 H 3.918641 4.625058 2.683365 0.000000 10 H 3.405219 5.315665 4.607088 2.496411 0.000000 11 H 2.148388 4.614495 5.314253 4.311513 2.467380 12 H 1.089493 2.692815 4.629743 5.007975 4.312292 13 H 3.446283 1.087735 2.737151 4.970614 6.035202 14 H 4.275059 2.741248 1.086480 3.690926 5.571442 15 H 4.612643 3.896507 1.086008 2.472209 4.770256 16 H 2.710366 1.084238 3.892556 5.556887 5.923358 17 S 3.880741 2.332069 2.358292 4.419238 5.713340 18 O 5.063350 2.998191 2.990380 5.459231 7.010057 19 O 4.117056 3.266345 3.336817 4.693043 5.641870 11 12 13 14 15 11 H 0.000000 12 H 2.497991 0.000000 13 H 5.568690 3.700239 0.000000 14 H 6.052579 4.994896 2.231515 0.000000 15 H 5.912084 5.556319 3.775573 1.794377 0.000000 16 H 4.787408 2.487117 1.798286 3.772620 4.937923 17 S 5.693756 4.374017 2.472646 2.466829 2.979852 18 O 7.007005 5.455461 2.615213 2.577326 3.505092 19 O 5.584893 4.564051 3.719995 3.744251 3.732655 16 17 18 19 16 H 0.000000 17 S 2.931499 0.000000 18 O 3.502912 1.432726 0.000000 19 O 3.610481 1.425024 2.539825 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 0.663164 -0.698573 -0.644734 2 6 0 0.668341 0.765714 -0.572863 3 6 0 1.824427 1.413385 0.006763 4 6 0 2.892911 0.687800 0.465579 5 6 0 2.877790 -0.747606 0.411605 6 6 0 1.796966 -1.413376 -0.107122 7 6 0 -0.492679 -1.350210 -1.035908 8 6 0 -0.471747 1.478971 -0.887149 9 1 0 1.824172 2.501922 0.052415 10 1 0 3.770121 1.178405 0.885272 11 1 0 3.741011 -1.287281 0.798616 12 1 0 1.770975 -2.502025 -0.141231 13 1 0 -1.169055 -1.000735 -1.812793 14 1 0 -1.179752 1.226281 -1.671569 15 1 0 -0.562293 2.520391 -0.592768 16 1 0 -0.612643 -2.410810 -0.845361 17 16 0 -1.792692 -0.017600 0.368606 18 8 0 -3.042809 0.058239 -0.327209 19 8 0 -1.639004 -0.153388 1.778796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9950867 0.6943078 0.6486598 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 337.0997369113 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999089 0.040246 -0.010734 -0.009272 Ang= 4.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.565254005642E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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 -0.005742705 0.009158025 -0.003726784 2 6 -0.002189690 -0.007392611 -0.005154452 3 6 0.012882456 -0.005592813 0.005872887 4 6 -0.010563233 0.009518615 -0.003670420 5 6 -0.011222138 -0.009359038 -0.004041650 6 6 0.013677326 0.004871366 0.005798948 7 6 0.000725215 0.003033144 0.006347154 8 6 0.000250563 -0.003009766 0.006359659 9 1 0.000306267 -0.000159456 0.000021974 10 1 -0.000207848 0.000219973 -0.000248454 11 1 -0.000228311 -0.000223167 -0.000257145 12 1 0.000430576 0.000115229 -0.000121425 13 1 0.001606113 0.000294144 -0.000033802 14 1 0.001748186 -0.000742954 -0.000492558 15 1 -0.000610110 -0.000496046 -0.000183456 16 1 -0.000583787 -0.000347656 -0.000356142 17 16 -0.005705926 -0.000019141 -0.006111792 18 8 0.001020014 -0.000199956 0.000695778 19 8 0.004407033 0.000332109 -0.000698319 ------------------------------------------------------------------- Cartesian Forces: Max 0.013677326 RMS 0.004844811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013800035 RMS 0.002253935 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 --- -0.06578 -0.00008 0.00447 0.00909 0.01127 Eigenvalues --- 0.01163 0.01259 0.01629 0.01746 0.02235 Eigenvalues --- 0.02413 0.02652 0.02739 0.02861 0.02968 Eigenvalues --- 0.03410 0.03473 0.03602 0.04456 0.04521 Eigenvalues --- 0.04988 0.05147 0.05348 0.06381 0.09761 Eigenvalues --- 0.10219 0.10739 0.10906 0.11337 0.11529 Eigenvalues --- 0.15009 0.15337 0.16186 0.25679 0.25740 Eigenvalues --- 0.25981 0.26168 0.26962 0.27023 0.27327 Eigenvalues --- 0.28010 0.28126 0.37146 0.39618 0.46418 Eigenvalues --- 0.49943 0.51327 0.51973 0.53393 0.54267 Eigenvalues --- 0.69306 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.64033 -0.54415 -0.21588 -0.20990 0.17585 D12 D9 A29 A23 D14 1 0.16434 0.15697 0.14203 0.09101 0.08535 RFO step: Lambda0=8.810504175D-05 Lambda=-5.49631335D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.08244285 RMS(Int)= 0.00598059 Iteration 2 RMS(Cart)= 0.00577734 RMS(Int)= 0.00153825 Iteration 3 RMS(Cart)= 0.00003097 RMS(Int)= 0.00153796 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00153796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77045 -0.00786 0.00000 -0.04499 -0.04580 2.72465 R2 2.72899 0.00347 0.00000 0.03753 0.03746 2.76645 R3 2.61413 -0.00251 0.00000 -0.00770 -0.00750 2.60663 R4 2.73324 0.00302 0.00000 0.03192 0.03176 2.76500 R5 2.60982 -0.00189 0.00000 -0.00116 -0.00194 2.60787 R6 2.59013 -0.01338 0.00000 -0.05403 -0.05396 2.53616 R7 2.05885 -0.00016 0.00000 0.00026 0.00026 2.05911 R8 2.71459 0.00300 0.00000 0.03425 0.03449 2.74908 R9 2.05827 -0.00015 0.00000 0.00132 0.00132 2.05959 R10 2.59141 -0.01380 0.00000 -0.05522 -0.05505 2.53636 R11 2.05813 -0.00016 0.00000 0.00158 0.00158 2.05971 R12 2.05884 -0.00013 0.00000 0.00059 0.00059 2.05944 R13 2.05552 -0.00096 0.00000 -0.00440 -0.00440 2.05112 R14 2.04891 0.00032 0.00000 -0.00524 -0.00524 2.04367 R15 4.40697 -0.00365 0.00000 0.10767 0.10741 4.51438 R16 2.05315 -0.00071 0.00000 0.00372 0.00372 2.05686 R17 2.05226 -0.00049 0.00000 -0.00511 -0.00511 2.04715 R18 4.45653 -0.00322 0.00000 -0.08447 -0.08350 4.37302 R19 2.70746 -0.00123 0.00000 -0.00869 -0.00869 2.69877 R20 2.69291 0.00007 0.00000 -0.00003 -0.00003 2.69288 A1 2.06389 -0.00092 0.00000 -0.00341 -0.00361 2.06028 A2 2.07980 0.00144 0.00000 0.00486 0.00385 2.08365 A3 2.12717 -0.00058 0.00000 -0.00458 -0.00348 2.12369 A4 2.05977 -0.00049 0.00000 0.00559 0.00612 2.06588 A5 2.09643 -0.00040 0.00000 -0.01689 -0.01877 2.07766 A6 2.11738 0.00080 0.00000 0.00748 0.00850 2.12588 A7 2.11788 0.00004 0.00000 -0.00529 -0.00568 2.11220 A8 2.05330 0.00028 0.00000 -0.01039 -0.01020 2.04310 A9 2.11189 -0.00032 0.00000 0.01568 0.01588 2.12776 A10 2.10388 0.00053 0.00000 0.00234 0.00232 2.10621 A11 2.11574 -0.00060 0.00000 0.01119 0.01120 2.12694 A12 2.06354 0.00007 0.00000 -0.01353 -0.01352 2.05001 A13 2.10324 0.00064 0.00000 0.00380 0.00389 2.10712 A14 2.06399 0.00004 0.00000 -0.01436 -0.01440 2.04959 A15 2.11593 -0.00067 0.00000 0.01056 0.01052 2.12645 A16 2.11684 0.00020 0.00000 -0.00254 -0.00277 2.11407 A17 2.05354 0.00026 0.00000 -0.01174 -0.01162 2.04191 A18 2.11270 -0.00046 0.00000 0.01430 0.01441 2.12710 A19 2.17752 -0.00084 0.00000 -0.02915 -0.02954 2.14798 A20 2.09849 0.00033 0.00000 0.03570 0.03536 2.13385 A21 1.59709 0.00109 0.00000 -0.02703 -0.02621 1.57089 A22 1.95088 0.00023 0.00000 0.00617 0.00616 1.95704 A23 1.47055 -0.00044 0.00000 -0.00410 -0.00485 1.46570 A24 1.97300 -0.00020 0.00000 -0.01262 -0.01263 1.96037 A25 2.19215 -0.00092 0.00000 -0.04531 -0.04662 2.14553 A26 2.09716 0.00020 0.00000 0.02704 0.02768 2.12485 A27 1.58427 0.00148 0.00000 0.01072 0.01142 1.59570 A28 1.94379 0.00045 0.00000 0.00958 0.00993 1.95372 A29 1.44229 -0.00050 0.00000 0.03979 0.04218 1.48447 A30 2.00149 -0.00062 0.00000 -0.04124 -0.04255 1.95895 A31 1.29708 -0.00099 0.00000 -0.02534 -0.02803 1.26905 A32 1.79687 0.00115 0.00000 0.08793 0.08794 1.88481 A33 2.07307 -0.00151 0.00000 -0.08007 -0.08855 1.98452 A34 1.76862 0.00167 0.00000 0.11417 0.11390 1.88252 A35 2.12587 -0.00235 0.00000 -0.12845 -0.13354 1.99232 A36 2.18922 0.00132 0.00000 0.02777 0.03243 2.22165 D1 0.02352 -0.00028 0.00000 -0.02379 -0.02335 0.00017 D2 -2.97156 0.00038 0.00000 0.00444 0.00438 -2.96719 D3 3.00027 -0.00074 0.00000 -0.04502 -0.04394 2.95633 D4 0.00518 -0.00009 0.00000 -0.01679 -0.01621 -0.01103 D5 -0.04378 0.00002 0.00000 0.01819 0.01799 -0.02579 D6 3.11341 0.00014 0.00000 0.01697 0.01702 3.13042 D7 -3.01581 0.00030 0.00000 0.03909 0.03835 -2.97747 D8 0.14137 0.00042 0.00000 0.03787 0.03738 0.17875 D9 0.67169 0.00097 0.00000 -0.01698 -0.01692 0.65477 D10 -2.85377 0.00012 0.00000 0.02679 0.02655 -2.82722 D11 -0.79531 0.00072 0.00000 0.00546 0.00473 -0.79058 D12 -2.64096 0.00047 0.00000 -0.03885 -0.03826 -2.67922 D13 0.11676 -0.00039 0.00000 0.00492 0.00521 0.12197 D14 2.17522 0.00021 0.00000 -0.01641 -0.01661 2.15862 D15 0.01089 0.00034 0.00000 0.01619 0.01593 0.02681 D16 3.13614 0.00021 0.00000 0.01589 0.01588 -3.13116 D17 3.00412 -0.00043 0.00000 -0.01454 -0.01501 2.98911 D18 -0.15381 -0.00057 0.00000 -0.01484 -0.01505 -0.16886 D19 -0.64487 -0.00125 0.00000 -0.00193 -0.00079 -0.64566 D20 2.86114 -0.00041 0.00000 0.02587 0.02674 2.88788 D21 0.77740 -0.00072 0.00000 0.05912 0.06101 0.83841 D22 2.64816 -0.00046 0.00000 0.02751 0.02824 2.67640 D23 -0.12902 0.00039 0.00000 0.05530 0.05577 -0.07325 D24 -2.21276 0.00007 0.00000 0.08855 0.09004 -2.12272 D25 -0.02665 -0.00023 0.00000 -0.00221 -0.00210 -0.02875 D26 3.12211 -0.00024 0.00000 -0.00203 -0.00183 3.12028 D27 3.13182 -0.00009 0.00000 -0.00165 -0.00180 3.13002 D28 -0.00260 -0.00011 0.00000 -0.00147 -0.00154 -0.00413 D29 0.00666 -0.00005 0.00000 -0.00437 -0.00413 0.00253 D30 -3.12753 -0.00005 0.00000 -0.00512 -0.00507 -3.13260 D31 3.14129 -0.00003 0.00000 -0.00445 -0.00429 3.13700 D32 0.00710 -0.00003 0.00000 -0.00520 -0.00522 0.00188 D33 0.02926 0.00015 0.00000 -0.00403 -0.00409 0.02517 D34 -3.12845 0.00003 0.00000 -0.00300 -0.00332 -3.13177 D35 -3.11996 0.00016 0.00000 -0.00337 -0.00323 -3.12318 D36 0.00551 0.00004 0.00000 -0.00234 -0.00245 0.00307 D37 0.88532 -0.00197 0.00000 0.01853 0.01990 0.90521 D38 2.60152 -0.00068 0.00000 0.11228 0.11341 2.71492 D39 -1.17511 0.00115 0.00000 0.17506 0.17181 -1.00330 D40 -1.29273 -0.00103 0.00000 0.04488 0.04635 -1.24638 D41 0.42347 0.00026 0.00000 0.13862 0.13986 0.56333 D42 2.93003 0.00209 0.00000 0.20140 0.19826 3.12829 D43 3.04880 -0.00108 0.00000 0.04060 0.04232 3.09111 D44 -1.51819 0.00020 0.00000 0.13435 0.13583 -1.38236 D45 0.98837 0.00203 0.00000 0.19712 0.19423 1.18260 D46 -0.87834 0.00141 0.00000 -0.03123 -0.03267 -0.91101 D47 -2.63132 0.00077 0.00000 -0.09130 -0.09242 -2.72374 D48 1.11960 -0.00085 0.00000 -0.13613 -0.13210 0.98749 D49 1.31769 0.00030 0.00000 -0.08170 -0.08311 1.23458 D50 -0.43529 -0.00034 0.00000 -0.14177 -0.14286 -0.57815 D51 -2.96756 -0.00196 0.00000 -0.18660 -0.18254 3.13308 D52 -3.04247 0.00055 0.00000 -0.05486 -0.05656 -3.09904 D53 1.48773 -0.00009 0.00000 -0.11493 -0.11632 1.37142 D54 -1.04454 -0.00171 0.00000 -0.15976 -0.15600 -1.20053 Item Value Threshold Converged? Maximum Force 0.013800 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.517987 0.001800 NO RMS Displacement 0.083467 0.001200 NO Predicted change in Energy=-3.741372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967819 -0.220171 -0.472554 2 6 0 -1.961928 1.220623 -0.418388 3 6 0 -0.782015 1.890892 0.128813 4 6 0 0.283474 1.187414 0.542374 5 6 0 0.278795 -0.266388 0.490057 6 6 0 -0.789491 -0.932480 0.024719 7 6 0 -3.140318 -0.881339 -0.773824 8 6 0 -3.130279 1.905743 -0.683046 9 1 0 -0.804334 2.979557 0.168950 10 1 0 1.177030 1.673305 0.933936 11 1 0 1.168665 -0.784587 0.847268 12 1 0 -0.816614 -2.021248 -0.014396 13 1 0 -3.858417 -0.512841 -1.499532 14 1 0 -3.845403 1.586125 -1.438793 15 1 0 -3.245077 2.953950 -0.434782 16 1 0 -3.283782 -1.930756 -0.555405 17 16 0 -4.327181 0.531675 0.743290 18 8 0 -5.695848 0.564266 0.336803 19 8 0 -3.822894 0.493407 2.075537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441823 0.000000 3 C 2.494866 1.463176 0.000000 4 C 2.842480 2.442539 1.342080 0.000000 5 C 2.444592 2.838541 2.430981 1.454750 0.000000 6 C 1.463941 2.491346 2.825300 2.431701 1.342183 7 C 1.379370 2.435813 3.749882 4.211231 3.696741 8 C 2.432103 1.380028 2.484689 3.697480 4.209050 9 H 3.464604 2.186055 1.089634 2.129448 3.436922 10 H 3.931099 3.447718 2.129184 1.089887 2.183177 11 H 3.449351 3.927259 3.388143 2.182959 1.089953 12 H 2.186106 3.461890 3.914913 3.437396 2.129302 13 H 2.171336 2.787551 4.230093 4.920925 4.597361 14 H 2.778785 2.173085 3.454652 4.596914 4.915412 15 H 3.421674 2.156655 2.741242 4.065238 4.862466 16 H 2.159798 3.420127 4.618657 4.863478 4.068792 17 S 2.758648 2.723705 3.846201 4.661384 4.681458 18 O 3.894688 3.865653 5.094011 6.015219 6.034056 19 O 3.231604 3.195575 3.871646 4.437848 4.462610 6 7 8 9 10 6 C 0.000000 7 C 2.483279 0.000000 8 C 3.746429 2.788578 0.000000 9 H 3.914723 4.610007 2.699813 0.000000 10 H 3.388805 5.299259 4.606687 2.493452 0.000000 11 H 2.129045 4.604849 5.297230 4.303675 2.459434 12 H 1.089807 2.697355 4.606668 5.004180 4.303914 13 H 3.452208 1.085407 2.654502 4.930324 6.004725 14 H 4.221829 2.650982 1.088446 3.711414 5.555383 15 H 4.620106 3.851671 1.083306 2.514433 4.802965 16 H 2.748561 1.081465 3.841690 5.548291 5.925052 17 S 3.895555 2.388909 2.314103 4.328100 5.624590 18 O 5.139064 3.139108 3.069494 5.457903 6.987345 19 O 3.929446 3.236464 3.175561 4.350600 5.262571 11 12 13 14 15 11 H 0.000000 12 H 2.492614 0.000000 13 H 5.554535 3.705871 0.000000 14 H 5.998936 4.920936 2.099885 0.000000 15 H 5.924646 5.552184 3.678113 1.799827 0.000000 16 H 4.806816 2.527409 1.797795 3.669366 4.886349 17 S 5.652228 4.406312 2.518135 2.470924 2.902795 18 O 7.014379 5.533095 2.812195 2.760631 3.508876 19 O 5.296940 4.441737 3.714151 3.680361 3.562281 16 17 18 19 16 H 0.000000 17 S 2.973022 0.000000 18 O 3.583187 1.428125 0.000000 19 O 3.617882 1.425009 2.556594 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 0.663450 -0.759004 -0.629481 2 6 0 0.636577 0.681649 -0.680979 3 6 0 1.763717 1.418848 -0.109160 4 6 0 2.813384 0.773814 0.423109 5 6 0 2.841607 -0.679646 0.477482 6 6 0 1.820300 -1.403999 -0.005941 7 6 0 -0.472820 -1.469253 -0.956739 8 6 0 -0.525227 1.316516 -1.070379 9 1 0 1.716758 2.506680 -0.150594 10 1 0 3.668932 1.308812 0.835019 11 1 0 3.716075 -1.148385 0.928688 12 1 0 1.817870 -2.493097 0.033314 13 1 0 -1.148416 -1.171990 -1.752549 14 1 0 -1.181938 0.925574 -1.845368 15 1 0 -0.677453 2.376666 -0.907708 16 1 0 -0.609220 -2.503499 -0.671616 17 16 0 -1.786218 0.019100 0.372426 18 8 0 -3.125227 -0.011879 -0.123192 19 8 0 -1.370903 0.089391 1.733758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078160 0.7091862 0.6645438 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 338.4783138184 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998553 0.052446 -0.010244 -0.006073 Ang= 6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495565358682E-02 A.U. after 18 cycles NFock= 17 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 0.001399279 -0.013290495 0.001222701 2 6 0.003443492 0.012208137 -0.000715430 3 6 -0.015089897 0.005838514 -0.006471674 4 6 0.012197359 -0.010128902 0.004855638 5 6 0.012075219 0.009483745 0.005262328 6 6 -0.014809543 -0.005626860 -0.006273769 7 6 -0.000305965 0.003036402 0.004053181 8 6 -0.000959802 -0.000112532 0.002447438 9 1 -0.000324949 0.000282848 -0.000143143 10 1 0.000335422 -0.000162186 0.000155963 11 1 0.000360548 0.000146959 0.000091841 12 1 -0.000305888 -0.000224806 -0.000179244 13 1 -0.000899770 -0.000577022 0.000253404 14 1 0.000104494 0.001323554 -0.000472982 15 1 0.000548603 -0.000032065 0.000339585 16 1 0.001473808 -0.000506435 -0.000478268 17 16 -0.001586585 -0.002034322 -0.003921798 18 8 0.001585857 0.000129104 -0.000136579 19 8 0.000758316 0.000246360 0.000110808 ------------------------------------------------------------------- Cartesian Forces: Max 0.015089897 RMS 0.005195787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015661439 RMS 0.002447416 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 --- -0.06540 0.00132 0.00476 0.01004 0.01131 Eigenvalues --- 0.01199 0.01268 0.01644 0.01744 0.02242 Eigenvalues --- 0.02394 0.02650 0.02736 0.02870 0.02965 Eigenvalues --- 0.03365 0.03462 0.03592 0.04448 0.04548 Eigenvalues --- 0.05035 0.05162 0.05330 0.06370 0.09806 Eigenvalues --- 0.10226 0.10832 0.10906 0.11361 0.11518 Eigenvalues --- 0.14985 0.15349 0.16088 0.25683 0.25744 Eigenvalues --- 0.26153 0.26205 0.26984 0.27010 0.27611 Eigenvalues --- 0.28126 0.28871 0.36998 0.39616 0.46461 Eigenvalues --- 0.49945 0.51327 0.51917 0.53386 0.54264 Eigenvalues --- 0.70027 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 0.65053 0.53245 0.21336 0.21020 -0.17116 D12 D9 A29 A23 D50 1 -0.16175 -0.15660 -0.14858 -0.08871 0.08785 RFO step: Lambda0=1.727941375D-04 Lambda=-2.86757746D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03406343 RMS(Int)= 0.00078116 Iteration 2 RMS(Cart)= 0.00077375 RMS(Int)= 0.00029366 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00029366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72465 0.01028 0.00000 0.05264 0.05276 2.77742 R2 2.76645 -0.00324 0.00000 -0.02759 -0.02756 2.73888 R3 2.60663 -0.00196 0.00000 -0.01315 -0.01276 2.59388 R4 2.76500 -0.00358 0.00000 -0.02869 -0.02869 2.73631 R5 2.60787 -0.00003 0.00000 -0.00970 -0.01000 2.59788 R6 2.53616 0.01566 0.00000 0.04327 0.04324 2.57940 R7 2.05911 0.00028 0.00000 -0.00014 -0.00014 2.05897 R8 2.74908 -0.00252 0.00000 -0.02715 -0.02718 2.72190 R9 2.05959 0.00026 0.00000 -0.00107 -0.00107 2.05852 R10 2.53636 0.01518 0.00000 0.04197 0.04197 2.57833 R11 2.05971 0.00025 0.00000 -0.00104 -0.00104 2.05867 R12 2.05944 0.00024 0.00000 -0.00045 -0.00045 2.05899 R13 2.05112 0.00023 0.00000 0.00559 0.00559 2.05671 R14 2.04367 0.00020 0.00000 0.00440 0.00440 2.04807 R15 4.51438 -0.00226 0.00000 -0.09136 -0.09160 4.42278 R16 2.05686 -0.00013 0.00000 -0.00135 -0.00135 2.05551 R17 2.04715 -0.00001 0.00000 -0.00205 -0.00205 2.04510 R18 4.37302 0.00009 0.00000 0.13886 0.13898 4.51200 R19 2.69877 -0.00148 0.00000 -0.00614 -0.00614 2.69263 R20 2.69288 0.00037 0.00000 0.00006 0.00006 2.69294 A1 2.06028 0.00088 0.00000 -0.00159 -0.00182 2.05846 A2 2.08365 -0.00035 0.00000 -0.00263 -0.00211 2.08153 A3 2.12369 -0.00057 0.00000 0.00316 0.00287 2.12656 A4 2.06588 0.00032 0.00000 -0.00585 -0.00585 2.06003 A5 2.07766 -0.00043 0.00000 -0.00732 -0.00765 2.07001 A6 2.12588 0.00002 0.00000 0.00701 0.00666 2.13254 A7 2.11220 0.00023 0.00000 0.00640 0.00642 2.11862 A8 2.04310 -0.00048 0.00000 0.00558 0.00556 2.04866 A9 2.12776 0.00025 0.00000 -0.01204 -0.01206 2.11571 A10 2.10621 -0.00068 0.00000 -0.00165 -0.00166 2.10455 A11 2.12694 0.00066 0.00000 -0.00868 -0.00867 2.11827 A12 2.05001 0.00002 0.00000 0.01033 0.01033 2.06035 A13 2.10712 -0.00081 0.00000 -0.00222 -0.00219 2.10493 A14 2.04959 0.00009 0.00000 0.01052 0.01050 2.06009 A15 2.12645 0.00072 0.00000 -0.00830 -0.00831 2.11814 A16 2.11407 0.00006 0.00000 0.00478 0.00486 2.11893 A17 2.04191 -0.00039 0.00000 0.00752 0.00748 2.04939 A18 2.12710 0.00032 0.00000 -0.01232 -0.01237 2.11474 A19 2.14798 0.00065 0.00000 -0.00429 -0.00406 2.14393 A20 2.13385 -0.00098 0.00000 -0.00263 -0.00392 2.12993 A21 1.57089 0.00061 0.00000 0.03485 0.03486 1.60574 A22 1.95704 0.00012 0.00000 -0.00609 -0.00600 1.95104 A23 1.46570 -0.00099 0.00000 -0.02198 -0.02190 1.44380 A24 1.96037 0.00122 0.00000 0.02363 0.02342 1.98379 A25 2.14553 0.00018 0.00000 -0.00111 -0.00147 2.14407 A26 2.12485 -0.00020 0.00000 0.00879 0.00895 2.13379 A27 1.59570 -0.00027 0.00000 -0.00226 -0.00210 1.59360 A28 1.95372 -0.00015 0.00000 -0.00197 -0.00197 1.95175 A29 1.48447 -0.00027 0.00000 -0.02328 -0.02305 1.46142 A30 1.95895 0.00111 0.00000 0.00807 0.00763 1.96658 A31 1.26905 0.00248 0.00000 -0.00154 -0.00219 1.26686 A32 1.88481 -0.00007 0.00000 0.02654 0.02648 1.91129 A33 1.98452 -0.00125 0.00000 -0.04015 -0.04125 1.94327 A34 1.88252 -0.00027 0.00000 0.04999 0.04967 1.93219 A35 1.99232 -0.00132 0.00000 -0.06349 -0.06386 1.92846 A36 2.22165 0.00100 0.00000 0.01969 0.02043 2.24208 D1 0.00017 -0.00023 0.00000 -0.01639 -0.01623 -0.01606 D2 -2.96719 0.00035 0.00000 0.02151 0.02134 -2.94584 D3 2.95633 -0.00054 0.00000 -0.02232 -0.02207 2.93426 D4 -0.01103 0.00004 0.00000 0.01558 0.01551 0.00448 D5 -0.02579 0.00002 0.00000 0.00836 0.00828 -0.01752 D6 3.13042 -0.00001 0.00000 0.01060 0.01059 3.14101 D7 -2.97747 0.00031 0.00000 0.01510 0.01485 -2.96262 D8 0.17875 0.00028 0.00000 0.01733 0.01716 0.19591 D9 0.65477 0.00029 0.00000 -0.03168 -0.03174 0.62303 D10 -2.82722 -0.00049 0.00000 -0.08132 -0.08127 -2.90849 D11 -0.79058 0.00113 0.00000 -0.02860 -0.02857 -0.81915 D12 -2.67922 0.00013 0.00000 -0.03838 -0.03836 -2.71758 D13 0.12197 -0.00065 0.00000 -0.08802 -0.08788 0.03409 D14 2.15862 0.00097 0.00000 -0.03530 -0.03519 2.12343 D15 0.02681 0.00028 0.00000 0.01466 0.01452 0.04133 D16 -3.13116 0.00026 0.00000 0.00990 0.00980 -3.12136 D17 2.98911 -0.00037 0.00000 -0.02588 -0.02604 2.96307 D18 -0.16886 -0.00039 0.00000 -0.03065 -0.03076 -0.19962 D19 -0.64566 -0.00135 0.00000 -0.01740 -0.01728 -0.66294 D20 2.88788 -0.00075 0.00000 -0.03521 -0.03497 2.85291 D21 0.83841 -0.00185 0.00000 -0.04657 -0.04604 0.79236 D22 2.67640 -0.00077 0.00000 0.02325 0.02331 2.69971 D23 -0.07325 -0.00018 0.00000 0.00544 0.00562 -0.06762 D24 -2.12272 -0.00128 0.00000 -0.00592 -0.00545 -2.12817 D25 -0.02875 -0.00009 0.00000 -0.00420 -0.00424 -0.03299 D26 3.12028 -0.00007 0.00000 -0.00477 -0.00476 3.11552 D27 3.13002 -0.00006 0.00000 0.00062 0.00049 3.13052 D28 -0.00413 -0.00004 0.00000 0.00006 -0.00003 -0.00416 D29 0.00253 -0.00012 0.00000 -0.00455 -0.00454 -0.00201 D30 -3.13260 -0.00002 0.00000 -0.00361 -0.00363 -3.13623 D31 3.13700 -0.00014 0.00000 -0.00409 -0.00412 3.13289 D32 0.00188 -0.00003 0.00000 -0.00315 -0.00321 -0.00133 D33 0.02517 0.00013 0.00000 0.00225 0.00220 0.02737 D34 -3.13177 0.00015 0.00000 0.00009 -0.00002 -3.13179 D35 -3.12318 0.00002 0.00000 0.00134 0.00133 -3.12185 D36 0.00307 0.00004 0.00000 -0.00082 -0.00089 0.00218 D37 0.90521 -0.00014 0.00000 -0.00622 -0.00598 0.89923 D38 2.71492 0.00022 0.00000 0.04091 0.04099 2.75591 D39 -1.00330 0.00022 0.00000 0.05751 0.05693 -0.94638 D40 -1.24638 -0.00078 0.00000 0.00098 0.00136 -1.24502 D41 0.56333 -0.00042 0.00000 0.04811 0.04833 0.61166 D42 3.12829 -0.00043 0.00000 0.06471 0.06426 -3.09063 D43 3.09111 -0.00057 0.00000 0.01521 0.01596 3.10707 D44 -1.38236 -0.00021 0.00000 0.06234 0.06293 -1.31943 D45 1.18260 -0.00021 0.00000 0.07894 0.07887 1.26146 D46 -0.91101 0.00057 0.00000 0.01015 0.01041 -0.90060 D47 -2.72374 -0.00005 0.00000 -0.00602 -0.00613 -2.72987 D48 0.98749 0.00033 0.00000 -0.02380 -0.02313 0.96436 D49 1.23458 0.00078 0.00000 0.00985 0.00996 1.24453 D50 -0.57815 0.00015 0.00000 -0.00632 -0.00658 -0.58473 D51 3.13308 0.00054 0.00000 -0.02409 -0.02358 3.10950 D52 -3.09904 0.00058 0.00000 -0.00117 -0.00109 -3.10013 D53 1.37142 -0.00004 0.00000 -0.01734 -0.01763 1.35379 D54 -1.20053 0.00034 0.00000 -0.03511 -0.03463 -1.23516 Item Value Threshold Converged? Maximum Force 0.015661 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.167098 0.001800 NO RMS Displacement 0.034062 0.001200 NO Predicted change in Energy=-1.490088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973201 -0.219092 -0.473132 2 6 0 -1.947756 1.250176 -0.445678 3 6 0 -0.778175 1.900291 0.107601 4 6 0 0.294247 1.179712 0.547822 5 6 0 0.274829 -0.260044 0.510629 6 6 0 -0.816547 -0.927989 0.037011 7 6 0 -3.150627 -0.864563 -0.757949 8 6 0 -3.112651 1.933501 -0.702565 9 1 0 -0.778734 2.989353 0.140480 10 1 0 1.183653 1.669987 0.941785 11 1 0 1.151118 -0.793570 0.877052 12 1 0 -0.844655 -2.016934 0.013140 13 1 0 -3.877595 -0.479172 -1.470360 14 1 0 -3.833959 1.609907 -1.449663 15 1 0 -3.237613 2.978027 -0.448503 16 1 0 -3.280191 -1.926727 -0.585820 17 16 0 -4.345860 0.482008 0.737309 18 8 0 -5.726285 0.475842 0.384225 19 8 0 -3.763435 0.456435 2.037645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469745 0.000000 3 C 2.501424 1.447995 0.000000 4 C 2.853125 2.453281 1.364960 0.000000 5 C 2.454201 2.852223 2.436862 1.440368 0.000000 6 C 1.449355 2.501405 2.829421 2.436636 1.364393 7 C 1.372620 2.452862 3.744613 4.213224 3.702497 8 C 2.446352 1.374737 2.471285 3.706564 4.214083 9 H 3.478131 2.175990 1.089559 2.142899 3.435927 10 H 3.941616 3.450655 2.144218 1.089320 2.176436 11 H 3.451724 3.940753 3.401634 2.176342 1.089403 12 H 2.177685 3.478700 3.918928 3.435336 2.141822 13 H 2.165368 2.786556 4.214049 4.922319 4.605970 14 H 2.785905 2.166830 3.441978 4.606202 4.921544 15 H 3.438156 2.156202 2.742190 4.086641 4.872606 16 H 2.153355 3.447859 4.624606 4.869468 4.076543 17 S 2.754309 2.782165 3.890558 4.696093 4.685382 18 O 3.911985 3.945327 5.156488 6.063745 6.047386 19 O 3.156783 3.177043 3.836870 4.382634 4.376380 6 7 8 9 10 6 C 0.000000 7 C 2.466559 0.000000 8 C 3.742617 2.798870 0.000000 9 H 3.918891 4.613646 2.696797 0.000000 10 H 3.401308 5.300851 4.607771 2.496754 0.000000 11 H 2.143699 4.602530 5.302059 4.310149 2.464622 12 H 1.089569 2.690733 4.611071 5.008341 4.309269 13 H 3.441455 1.088365 2.644927 4.922236 6.004461 14 H 4.213773 2.658649 1.087729 3.710232 5.558693 15 H 4.621066 3.856012 1.082220 2.528461 4.815752 16 H 2.730373 1.083792 3.865625 5.563510 5.932607 17 S 3.864526 2.340435 2.387650 4.400838 5.659384 18 O 5.118283 3.120138 3.183860 5.554764 7.034493 19 O 3.821428 3.152129 3.180250 4.350098 5.210307 11 12 13 14 15 11 H 0.000000 12 H 2.495210 0.000000 13 H 5.558520 3.710015 0.000000 14 H 6.003441 4.922368 2.089637 0.000000 15 H 5.936582 5.557788 3.661420 1.797138 0.000000 16 H 4.802139 2.509727 1.798532 3.682480 4.906861 17 S 5.644768 4.362061 2.452946 2.513373 2.977326 18 O 7.010917 5.493810 2.787327 2.868823 3.625997 19 O 5.202146 4.328447 3.632423 3.673798 3.579923 16 17 18 19 16 H 0.000000 17 S 2.947597 0.000000 18 O 3.563242 1.424878 0.000000 19 O 3.577088 1.425043 2.566506 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 0.642324 -0.716819 -0.677598 2 6 0 0.667247 0.752644 -0.663194 3 6 0 1.799395 1.407974 -0.042329 4 6 0 2.840645 0.691573 0.473116 5 6 0 2.822389 -0.748479 0.449087 6 6 0 1.763145 -1.420860 -0.087078 7 6 0 -0.514914 -1.364821 -1.031121 8 6 0 -0.478109 1.433648 -1.001271 9 1 0 1.797683 2.497311 -0.020400 10 1 0 3.703303 1.185546 0.918572 11 1 0 3.672824 -1.278527 0.876412 12 1 0 1.735670 -2.509983 -0.101864 13 1 0 -1.194215 -0.986393 -1.792620 14 1 0 -1.150156 1.102778 -1.789960 15 1 0 -0.618231 2.480692 -0.766186 16 1 0 -0.656218 -2.425179 -0.857116 17 16 0 -1.802656 -0.003087 0.370676 18 8 0 -3.157517 -0.012449 -0.070392 19 8 0 -1.305095 -0.015805 1.705974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100473 0.7082298 0.6622263 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 338.2989481988 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 -0.033099 -0.002019 0.006828 Ang= -3.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.485488969878E-02 A.U. after 18 cycles NFock= 17 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 0.001533039 0.007448511 0.000466609 2 6 -0.005348493 -0.007679724 0.002368593 3 6 0.010727162 -0.002749004 0.003085697 4 6 -0.007236914 0.007834792 -0.002882839 5 6 -0.006930448 -0.007132495 -0.003082175 6 6 0.009916009 0.002494132 0.003200370 7 6 -0.003530949 -0.000901816 -0.003344853 8 6 -0.001358798 -0.000294837 -0.002285965 9 1 0.000216374 0.000009709 0.000148707 10 1 -0.000216565 0.000176818 0.000038951 11 1 -0.000180950 -0.000155192 -0.000036735 12 1 0.000121294 0.000002199 0.000128744 13 1 -0.000088714 -0.001841381 -0.000967795 14 1 -0.000600616 0.000693073 0.001226671 15 1 0.000919371 0.000021371 0.000501752 16 1 0.000233397 0.000587642 0.001259574 17 16 0.002764713 0.001552125 0.000306589 18 8 0.000331079 0.000085987 -0.000692715 19 8 -0.001269991 -0.000151912 0.000560820 ------------------------------------------------------------------- Cartesian Forces: Max 0.010727162 RMS 0.003461517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009263158 RMS 0.001531878 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 --- -0.06581 0.00309 0.00537 0.00836 0.01116 Eigenvalues --- 0.01161 0.01259 0.01648 0.01747 0.02250 Eigenvalues --- 0.02393 0.02654 0.02744 0.02935 0.02970 Eigenvalues --- 0.03446 0.03539 0.03587 0.04448 0.04621 Eigenvalues --- 0.05011 0.05188 0.05360 0.06406 0.09972 Eigenvalues --- 0.10369 0.10896 0.10906 0.11394 0.11508 Eigenvalues --- 0.14957 0.15369 0.15993 0.25691 0.25746 Eigenvalues --- 0.26154 0.26293 0.26984 0.27006 0.27670 Eigenvalues --- 0.28126 0.30661 0.37162 0.39613 0.47316 Eigenvalues --- 0.49944 0.51329 0.51905 0.53397 0.54258 Eigenvalues --- 0.70759 Eigenvectors required to have negative eigenvalues: R18 R15 D22 D19 A31 1 -0.65466 -0.52606 -0.21607 -0.21219 0.17028 D12 D9 A29 D50 D14 1 0.16042 0.15540 0.14969 -0.09133 0.08921 RFO step: Lambda0=6.326737247D-08 Lambda=-1.58282547D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04247493 RMS(Int)= 0.00141552 Iteration 2 RMS(Cart)= 0.00140237 RMS(Int)= 0.00026911 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00026911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77742 -0.00446 0.00000 -0.01879 -0.01896 2.75846 R2 2.73888 0.00315 0.00000 0.01214 0.01212 2.75100 R3 2.59388 0.00378 0.00000 0.00669 0.00659 2.60046 R4 2.73631 0.00377 0.00000 0.01453 0.01453 2.75084 R5 2.59788 0.00054 0.00000 0.00319 0.00314 2.60102 R6 2.57940 -0.00926 0.00000 -0.01639 -0.01637 2.56303 R7 2.05897 0.00001 0.00000 0.00038 0.00038 2.05935 R8 2.72190 0.00338 0.00000 0.01096 0.01099 2.73289 R9 2.05852 -0.00008 0.00000 0.00034 0.00034 2.05886 R10 2.57833 -0.00864 0.00000 -0.01535 -0.01535 2.56298 R11 2.05867 -0.00008 0.00000 0.00026 0.00026 2.05893 R12 2.05899 -0.00001 0.00000 0.00041 0.00041 2.05940 R13 2.05671 0.00004 0.00000 -0.00331 -0.00331 2.05340 R14 2.04807 -0.00040 0.00000 -0.00039 -0.00039 2.04768 R15 4.42278 0.00076 0.00000 0.03677 0.03693 4.45971 R16 2.05551 -0.00065 0.00000 -0.00148 -0.00148 2.05403 R17 2.04510 0.00003 0.00000 0.00224 0.00224 2.04734 R18 4.51200 -0.00177 0.00000 -0.03739 -0.03737 4.47463 R19 2.69263 -0.00015 0.00000 0.00394 0.00394 2.69657 R20 2.69294 0.00000 0.00000 -0.00051 -0.00051 2.69243 A1 2.05846 -0.00030 0.00000 0.00057 0.00066 2.05912 A2 2.08153 -0.00055 0.00000 0.00792 0.00766 2.08920 A3 2.12656 0.00090 0.00000 -0.00823 -0.00806 2.11850 A4 2.06003 -0.00062 0.00000 -0.00022 -0.00028 2.05975 A5 2.07001 0.00157 0.00000 0.01845 0.01817 2.08818 A6 2.13254 -0.00080 0.00000 -0.01308 -0.01304 2.11950 A7 2.11862 0.00003 0.00000 0.00004 0.00002 2.11864 A8 2.04866 0.00025 0.00000 -0.00332 -0.00331 2.04535 A9 2.11571 -0.00028 0.00000 0.00330 0.00331 2.11902 A10 2.10455 0.00054 0.00000 -0.00005 -0.00005 2.10450 A11 2.11827 -0.00052 0.00000 0.00382 0.00382 2.12209 A12 2.06035 -0.00002 0.00000 -0.00377 -0.00377 2.05657 A13 2.10493 0.00048 0.00000 -0.00016 -0.00018 2.10474 A14 2.06009 -0.00001 0.00000 -0.00363 -0.00361 2.05648 A15 2.11814 -0.00047 0.00000 0.00379 0.00380 2.12194 A16 2.11893 -0.00011 0.00000 -0.00003 -0.00010 2.11883 A17 2.04939 0.00023 0.00000 -0.00405 -0.00401 2.04538 A18 2.11474 -0.00011 0.00000 0.00406 0.00410 2.11884 A19 2.14393 0.00040 0.00000 0.01461 0.01457 2.15850 A20 2.12993 0.00017 0.00000 -0.01102 -0.01114 2.11879 A21 1.60574 -0.00125 0.00000 -0.00313 -0.00321 1.60253 A22 1.95104 -0.00051 0.00000 0.00170 0.00173 1.95277 A23 1.44380 0.00139 0.00000 0.00938 0.00954 1.45334 A24 1.98379 -0.00004 0.00000 -0.01534 -0.01564 1.96814 A25 2.14407 0.00050 0.00000 0.01265 0.01260 2.15667 A26 2.13379 -0.00024 0.00000 -0.01269 -0.01272 2.12107 A27 1.59360 -0.00075 0.00000 0.00444 0.00462 1.59822 A28 1.95175 -0.00006 0.00000 0.00151 0.00158 1.95333 A29 1.46142 0.00008 0.00000 -0.01675 -0.01674 1.44468 A30 1.96658 0.00031 0.00000 0.01121 0.01119 1.97777 A31 1.26686 0.00017 0.00000 0.01308 0.01256 1.27941 A32 1.91129 -0.00031 0.00000 -0.03519 -0.03533 1.87596 A33 1.94327 0.00043 0.00000 0.03968 0.03825 1.98153 A34 1.93219 -0.00041 0.00000 -0.05871 -0.05882 1.87337 A35 1.92846 0.00058 0.00000 0.06802 0.06720 1.99567 A36 2.24208 -0.00025 0.00000 -0.01390 -0.01298 2.22910 D1 -0.01606 0.00042 0.00000 0.01451 0.01447 -0.00159 D2 -2.94584 -0.00020 0.00000 -0.00997 -0.01035 -2.95620 D3 2.93426 0.00078 0.00000 0.01502 0.01506 2.94932 D4 0.00448 0.00017 0.00000 -0.00946 -0.00976 -0.00529 D5 -0.01752 -0.00005 0.00000 -0.01112 -0.01114 -0.02865 D6 3.14101 -0.00006 0.00000 -0.01010 -0.01011 3.13090 D7 -2.96262 -0.00025 0.00000 -0.01355 -0.01358 -2.97620 D8 0.19591 -0.00026 0.00000 -0.01253 -0.01255 0.18335 D9 0.62303 0.00064 0.00000 0.03992 0.03983 0.66286 D10 -2.90849 0.00071 0.00000 0.05727 0.05713 -2.85137 D11 -0.81915 -0.00020 0.00000 0.03148 0.03123 -0.78792 D12 -2.71758 0.00087 0.00000 0.04155 0.04151 -2.67606 D13 0.03409 0.00094 0.00000 0.05890 0.05880 0.09290 D14 2.12343 0.00004 0.00000 0.03311 0.03291 2.15634 D15 0.04133 -0.00054 0.00000 -0.01017 -0.01013 0.03120 D16 -3.12136 -0.00035 0.00000 -0.00904 -0.00899 -3.13036 D17 2.96307 0.00040 0.00000 0.01936 0.01920 2.98227 D18 -0.19962 0.00059 0.00000 0.02049 0.02034 -0.17928 D19 -0.66294 0.00100 0.00000 0.01634 0.01638 -0.64656 D20 2.85291 0.00034 0.00000 0.01111 0.01116 2.86407 D21 0.79236 0.00059 0.00000 -0.00139 -0.00133 0.79103 D22 2.69971 0.00032 0.00000 -0.01107 -0.01112 2.68859 D23 -0.06762 -0.00034 0.00000 -0.01630 -0.01634 -0.08397 D24 -2.12817 -0.00010 0.00000 -0.02880 -0.02883 -2.15700 D25 -0.03299 0.00029 0.00000 0.00181 0.00176 -0.03123 D26 3.11552 0.00026 0.00000 0.00125 0.00122 3.11674 D27 3.13052 0.00009 0.00000 0.00071 0.00065 3.13117 D28 -0.00416 0.00005 0.00000 0.00015 0.00012 -0.00404 D29 -0.00201 0.00007 0.00000 0.00218 0.00217 0.00015 D30 -3.13623 -0.00003 0.00000 0.00151 0.00151 -3.13472 D31 3.13289 0.00011 0.00000 0.00275 0.00271 3.13560 D32 -0.00133 0.00000 0.00000 0.00208 0.00205 0.00073 D33 0.02737 -0.00018 0.00000 0.00279 0.00279 0.03016 D34 -3.13179 -0.00016 0.00000 0.00165 0.00164 -3.13015 D35 -3.12185 -0.00006 0.00000 0.00345 0.00344 -3.11841 D36 0.00218 -0.00004 0.00000 0.00231 0.00229 0.00447 D37 0.89923 0.00022 0.00000 -0.02311 -0.02299 0.87624 D38 2.75591 -0.00011 0.00000 -0.07529 -0.07507 2.68085 D39 -0.94638 -0.00037 0.00000 -0.09320 -0.09379 -1.04016 D40 -1.24502 -0.00029 0.00000 -0.03788 -0.03770 -1.28272 D41 0.61166 -0.00062 0.00000 -0.09006 -0.08977 0.52189 D42 -3.09063 -0.00088 0.00000 -0.10796 -0.10849 3.08406 D43 3.10707 -0.00032 0.00000 -0.04324 -0.04302 3.06405 D44 -1.31943 -0.00064 0.00000 -0.09542 -0.09509 -1.41452 D45 1.26146 -0.00090 0.00000 -0.11332 -0.11381 1.14765 D46 -0.90060 -0.00017 0.00000 0.02284 0.02255 -0.87806 D47 -2.72987 0.00002 0.00000 0.04407 0.04383 -2.68604 D48 0.96436 0.00023 0.00000 0.05532 0.05604 1.02041 D49 1.24453 0.00041 0.00000 0.03579 0.03547 1.28001 D50 -0.58473 0.00060 0.00000 0.05703 0.05675 -0.52798 D51 3.10950 0.00081 0.00000 0.06827 0.06897 -3.10471 D52 -3.10013 0.00040 0.00000 0.03113 0.03074 -3.06939 D53 1.35379 0.00059 0.00000 0.05236 0.05202 1.40581 D54 -1.23516 0.00080 0.00000 0.06360 0.06424 -1.17092 Item Value Threshold Converged? Maximum Force 0.009263 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.256879 0.001800 NO RMS Displacement 0.042540 0.001200 NO Predicted change in Energy=-8.828565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970169 -0.219817 -0.464052 2 6 0 -1.955368 1.239278 -0.424299 3 6 0 -0.771562 1.896747 0.109885 4 6 0 0.304846 1.184362 0.526293 5 6 0 0.290717 -0.261193 0.486103 6 6 0 -0.798936 -0.928449 0.031241 7 6 0 -3.143262 -0.882422 -0.744188 8 6 0 -3.114168 1.938893 -0.673698 9 1 0 -0.779235 2.985970 0.143244 10 1 0 1.201305 1.673965 0.905317 11 1 0 1.177050 -0.788458 0.837535 12 1 0 -0.827832 -2.017537 0.005088 13 1 0 -3.873194 -0.534479 -1.470042 14 1 0 -3.852541 1.635338 -1.411340 15 1 0 -3.212009 2.985267 -0.410455 16 1 0 -3.261897 -1.937125 -0.525813 17 16 0 -4.363183 0.498385 0.730482 18 8 0 -5.714629 0.525500 0.273220 19 8 0 -3.899369 0.442923 2.076507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459712 0.000000 3 C 2.499181 1.455684 0.000000 4 C 2.850999 2.452593 1.356297 0.000000 5 C 2.452776 2.850464 2.434477 1.446182 0.000000 6 C 1.455769 2.498779 2.826424 2.434622 1.356272 7 C 1.376107 2.452556 3.752091 4.216060 3.700236 8 C 2.452083 1.376400 2.470543 3.701210 4.216486 9 H 3.473356 2.180900 1.089760 2.137230 3.436046 10 H 3.939521 3.452741 2.138819 1.089500 2.179392 11 H 3.452892 3.939033 3.396599 2.179364 1.089541 12 H 2.181015 3.473119 3.916091 3.436098 2.137118 13 H 2.175439 2.813867 4.245840 4.939209 4.608616 14 H 2.807540 2.174944 3.445997 4.608869 4.935961 15 H 3.437674 2.151236 2.722391 4.060668 4.859259 16 H 2.149773 3.436111 4.615676 4.855128 4.056327 17 S 2.769339 2.771284 3.903883 4.722579 4.721806 18 O 3.888451 3.889480 5.132340 6.060711 6.060394 19 O 3.258140 3.266091 3.970439 4.541841 4.536737 6 7 8 9 10 6 C 0.000000 7 C 2.469671 0.000000 8 C 3.752185 2.822345 0.000000 9 H 3.916071 4.619590 2.686201 0.000000 10 H 3.396695 5.303890 4.602911 2.494925 0.000000 11 H 2.138744 4.601714 5.304415 4.307597 2.463475 12 H 1.089785 2.685353 4.619678 5.005650 4.307551 13 H 3.443854 1.086614 2.707001 4.956696 6.022467 14 H 4.240113 2.699497 1.086948 3.699480 5.559655 15 H 4.619004 3.882669 1.083406 2.494989 4.788331 16 H 2.719176 1.083587 3.881650 5.554108 5.916780 17 S 3.902390 2.359975 2.367873 4.402001 5.689998 18 O 5.131916 3.103110 3.107528 5.516241 7.039081 19 O 3.959352 3.206954 3.227707 4.465404 5.376247 11 12 13 14 15 11 H 0.000000 12 H 2.494625 0.000000 13 H 5.558271 3.694551 0.000000 14 H 6.019054 4.949610 2.170709 0.000000 15 H 5.921344 5.557430 3.734770 1.798433 0.000000 16 H 4.783556 2.492589 1.797963 3.727668 4.923996 17 S 5.688725 4.399405 2.479758 2.478067 2.968421 18 O 7.038477 5.515407 2.748345 2.745333 3.575049 19 O 5.368555 4.447357 3.678860 3.686342 3.622286 16 17 18 19 16 H 0.000000 17 S 2.953441 0.000000 18 O 3.566352 1.426965 0.000000 19 O 3.583723 1.424774 2.560044 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 0.660581 -0.722766 -0.654595 2 6 0 0.663160 0.736887 -0.641805 3 6 0 1.804899 1.413398 -0.043657 4 6 0 2.856214 0.717304 0.456074 5 6 0 2.854246 -0.728815 0.442633 6 6 0 1.801298 -1.412901 -0.070007 7 6 0 -0.487156 -1.399602 -0.998488 8 6 0 -0.481276 1.422677 -0.980086 9 1 0 1.787900 2.502960 -0.031664 10 1 0 3.722550 1.220854 0.883754 11 1 0 3.718965 -1.242518 0.861522 12 1 0 1.781332 -2.502479 -0.077216 13 1 0 -1.169995 -1.070931 -1.777228 14 1 0 -1.167488 1.099698 -1.758709 15 1 0 -0.603095 2.472974 -0.743852 16 1 0 -0.612986 -2.450952 -0.768293 17 16 0 -1.810530 -0.001153 0.366248 18 8 0 -3.129096 0.006905 -0.179231 19 8 0 -1.435966 -0.027937 1.740645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0070232 0.6995623 0.6535303 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 337.6209557049 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003798 0.005187 -0.002325 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403802195632E-02 A.U. after 15 cycles NFock= 14 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 -0.000609353 0.000511509 0.001062342 2 6 -0.001455787 -0.000145913 0.000413588 3 6 0.001220255 -0.000254527 -0.000146936 4 6 -0.000733370 0.001104742 -0.000224112 5 6 -0.000679971 -0.001057055 -0.000250818 6 6 0.001101329 0.000243413 0.000077330 7 6 -0.000754543 0.001284315 0.000103470 8 6 -0.000112643 -0.001828366 0.000031889 9 1 0.000023191 0.000048328 0.000026627 10 1 -0.000027096 0.000050818 0.000053468 11 1 -0.000011888 -0.000047240 0.000002782 12 1 0.000033708 -0.000045759 -0.000018414 13 1 -0.000058752 -0.000346528 0.000065512 14 1 0.000074548 0.000627946 0.000081071 15 1 0.000216157 -0.000160172 0.000260748 16 1 0.000279920 -0.000034738 -0.000035561 17 16 0.000244077 -0.000157858 -0.000702125 18 8 0.000673120 0.000040034 -0.000396527 19 8 0.000577098 0.000167051 -0.000404335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828366 RMS 0.000568918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278809 RMS 0.000301453 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 --- -0.06080 0.00191 0.00672 0.00763 0.01108 Eigenvalues --- 0.01156 0.01259 0.01644 0.01750 0.02249 Eigenvalues --- 0.02429 0.02657 0.02743 0.02937 0.02969 Eigenvalues --- 0.03489 0.03575 0.03690 0.04449 0.04612 Eigenvalues --- 0.04946 0.05176 0.05362 0.06375 0.10110 Eigenvalues --- 0.10410 0.10877 0.10906 0.11403 0.11521 Eigenvalues --- 0.14978 0.15373 0.16059 0.25692 0.25746 Eigenvalues --- 0.26158 0.26300 0.26991 0.27015 0.27675 Eigenvalues --- 0.28126 0.30945 0.37283 0.39686 0.47474 Eigenvalues --- 0.49944 0.51337 0.51947 0.53426 0.54262 Eigenvalues --- 0.70857 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D22 A31 1 -0.62526 -0.55073 -0.21585 -0.21393 0.17834 D9 D12 A29 D11 D14 1 0.17604 0.17451 0.13390 0.09123 0.08970 RFO step: Lambda0=3.239128618D-05 Lambda=-1.54029089D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02969658 RMS(Int)= 0.00034350 Iteration 2 RMS(Cart)= 0.00042610 RMS(Int)= 0.00009252 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75846 -0.00054 0.00000 -0.00563 -0.00560 2.75285 R2 2.75100 0.00040 0.00000 0.00643 0.00642 2.75742 R3 2.60046 -0.00018 0.00000 -0.00208 -0.00204 2.59842 R4 2.75084 0.00041 0.00000 0.00913 0.00910 2.75994 R5 2.60102 -0.00103 0.00000 -0.00468 -0.00465 2.59637 R6 2.56303 -0.00090 0.00000 -0.00814 -0.00813 2.55490 R7 2.05935 0.00005 0.00000 0.00049 0.00049 2.05984 R8 2.73289 0.00069 0.00000 0.00795 0.00799 2.74088 R9 2.05886 0.00002 0.00000 0.00014 0.00014 2.05899 R10 2.56298 -0.00085 0.00000 -0.00814 -0.00811 2.55487 R11 2.05893 0.00001 0.00000 0.00005 0.00005 2.05898 R12 2.05940 0.00005 0.00000 0.00042 0.00042 2.05982 R13 2.05340 -0.00012 0.00000 0.00096 0.00096 2.05437 R14 2.04768 0.00000 0.00000 0.00209 0.00209 2.04977 R15 4.45971 -0.00124 0.00000 -0.05054 -0.05062 4.40909 R16 2.05403 -0.00028 0.00000 -0.00537 -0.00537 2.04866 R17 2.04734 -0.00011 0.00000 0.00190 0.00190 2.04924 R18 4.47463 -0.00128 0.00000 0.06090 0.06090 4.53553 R19 2.69657 -0.00051 0.00000 -0.00133 -0.00133 2.69525 R20 2.69243 -0.00020 0.00000 -0.00152 -0.00152 2.69091 A1 2.05912 0.00003 0.00000 0.00242 0.00239 2.06151 A2 2.08920 -0.00003 0.00000 -0.00225 -0.00254 2.08665 A3 2.11850 0.00003 0.00000 0.00313 0.00329 2.12179 A4 2.05975 -0.00004 0.00000 -0.00306 -0.00305 2.05670 A5 2.08818 0.00018 0.00000 0.00655 0.00632 2.09450 A6 2.11950 -0.00012 0.00000 -0.00555 -0.00539 2.11411 A7 2.11864 0.00003 0.00000 0.00121 0.00114 2.11978 A8 2.04535 0.00002 0.00000 -0.00194 -0.00191 2.04344 A9 2.11902 -0.00005 0.00000 0.00079 0.00083 2.11985 A10 2.10450 0.00002 0.00000 0.00051 0.00050 2.10500 A11 2.12209 -0.00006 0.00000 0.00080 0.00080 2.12289 A12 2.05657 0.00004 0.00000 -0.00131 -0.00130 2.05527 A13 2.10474 -0.00002 0.00000 -0.00032 -0.00031 2.10443 A14 2.05648 0.00006 0.00000 -0.00078 -0.00078 2.05569 A15 2.12194 -0.00004 0.00000 0.00112 0.00111 2.12305 A16 2.11883 0.00000 0.00000 -0.00042 -0.00046 2.11836 A17 2.04538 0.00003 0.00000 -0.00080 -0.00078 2.04459 A18 2.11884 -0.00003 0.00000 0.00119 0.00120 2.12004 A19 2.15850 0.00024 0.00000 0.00669 0.00651 2.16501 A20 2.11879 -0.00015 0.00000 -0.00445 -0.00441 2.11438 A21 1.60253 -0.00039 0.00000 0.00087 0.00076 1.60329 A22 1.95277 -0.00009 0.00000 -0.01060 -0.01075 1.94201 A23 1.45334 0.00023 0.00000 0.01121 0.01120 1.46454 A24 1.96814 0.00029 0.00000 0.01451 0.01455 1.98270 A25 2.15667 0.00035 0.00000 0.02488 0.02458 2.18125 A26 2.12107 -0.00022 0.00000 -0.01513 -0.01508 2.10600 A27 1.59822 -0.00025 0.00000 -0.00806 -0.00816 1.59006 A28 1.95333 -0.00012 0.00000 -0.00069 -0.00080 1.95253 A29 1.44468 0.00027 0.00000 -0.01591 -0.01544 1.42924 A30 1.97777 0.00009 0.00000 0.00540 0.00529 1.98306 A31 1.27941 0.00020 0.00000 -0.00164 -0.00186 1.27756 A32 1.87596 -0.00019 0.00000 -0.01797 -0.01788 1.85808 A33 1.98153 -0.00026 0.00000 0.00728 0.00726 1.98879 A34 1.87337 -0.00018 0.00000 -0.00604 -0.00596 1.86742 A35 1.99567 -0.00040 0.00000 -0.00122 -0.00127 1.99440 A36 2.22910 0.00060 0.00000 0.01194 0.01193 2.24103 D1 -0.00159 -0.00001 0.00000 0.01535 0.01537 0.01378 D2 -2.95620 -0.00014 0.00000 0.02805 0.02809 -2.92811 D3 2.94932 0.00019 0.00000 0.03467 0.03473 2.98405 D4 -0.00529 0.00006 0.00000 0.04737 0.04745 0.04216 D5 -0.02865 0.00011 0.00000 -0.00418 -0.00420 -0.03286 D6 3.13090 0.00008 0.00000 -0.00160 -0.00160 3.12929 D7 -2.97620 -0.00008 0.00000 -0.02322 -0.02330 -2.99950 D8 0.18335 -0.00012 0.00000 -0.02064 -0.02070 0.16265 D9 0.66286 -0.00012 0.00000 -0.03143 -0.03147 0.63139 D10 -2.85137 -0.00014 0.00000 -0.06196 -0.06196 -2.91333 D11 -0.78792 -0.00012 0.00000 -0.04517 -0.04520 -0.83311 D12 -2.67606 0.00009 0.00000 -0.01155 -0.01156 -2.68762 D13 0.09290 0.00007 0.00000 -0.04208 -0.04205 0.05085 D14 2.15634 0.00009 0.00000 -0.02528 -0.02528 2.13106 D15 0.03120 -0.00011 0.00000 -0.01614 -0.01617 0.01503 D16 -3.13036 -0.00004 0.00000 -0.01252 -0.01253 3.14030 D17 2.98227 0.00006 0.00000 -0.02771 -0.02771 2.95456 D18 -0.17928 0.00013 0.00000 -0.02409 -0.02408 -0.20336 D19 -0.64656 -0.00008 0.00000 -0.01348 -0.01329 -0.65985 D20 2.86407 -0.00009 0.00000 -0.04418 -0.04412 2.81994 D21 0.79103 0.00006 0.00000 -0.03949 -0.03950 0.75153 D22 2.68859 -0.00023 0.00000 -0.00067 -0.00046 2.68813 D23 -0.08397 -0.00024 0.00000 -0.03136 -0.03130 -0.11526 D24 -2.15700 -0.00009 0.00000 -0.02667 -0.02667 -2.18368 D25 -0.03123 0.00012 0.00000 0.00519 0.00522 -0.02601 D26 3.11674 0.00009 0.00000 0.00561 0.00563 3.12237 D27 3.13117 0.00005 0.00000 0.00145 0.00146 3.13263 D28 -0.00404 0.00001 0.00000 0.00186 0.00186 -0.00218 D29 0.00015 -0.00002 0.00000 0.00671 0.00672 0.00688 D30 -3.13472 -0.00005 0.00000 0.00325 0.00323 -3.13149 D31 3.13560 0.00002 0.00000 0.00632 0.00634 -3.14124 D32 0.00073 -0.00002 0.00000 0.00285 0.00285 0.00358 D33 0.03016 -0.00010 0.00000 -0.00705 -0.00707 0.02309 D34 -3.13015 -0.00007 0.00000 -0.00976 -0.00981 -3.13995 D35 -3.11841 -0.00006 0.00000 -0.00346 -0.00345 -3.12186 D36 0.00447 -0.00002 0.00000 -0.00617 -0.00619 -0.00171 D37 0.87624 0.00009 0.00000 0.01041 0.01019 0.88643 D38 2.68085 -0.00001 0.00000 0.00770 0.00759 2.68844 D39 -1.04016 0.00042 0.00000 0.01352 0.01344 -1.02673 D40 -1.28272 -0.00018 0.00000 0.00423 0.00413 -1.27858 D41 0.52189 -0.00029 0.00000 0.00152 0.00153 0.52342 D42 3.08406 0.00015 0.00000 0.00734 0.00738 3.09144 D43 3.06405 -0.00019 0.00000 0.01071 0.01057 3.07462 D44 -1.41452 -0.00029 0.00000 0.00799 0.00797 -1.40655 D45 1.14765 0.00014 0.00000 0.01382 0.01382 1.16147 D46 -0.87806 -0.00019 0.00000 0.00798 0.00806 -0.87000 D47 -2.68604 -0.00008 0.00000 0.02627 0.02629 -2.65976 D48 1.02041 -0.00034 0.00000 0.01564 0.01563 1.03603 D49 1.28001 0.00018 0.00000 0.03499 0.03510 1.31510 D50 -0.52798 0.00029 0.00000 0.05328 0.05333 -0.47466 D51 -3.10471 0.00003 0.00000 0.04265 0.04266 -3.06205 D52 -3.06939 0.00016 0.00000 0.02783 0.02794 -3.04145 D53 1.40581 0.00027 0.00000 0.04611 0.04617 1.45198 D54 -1.17092 0.00002 0.00000 0.03549 0.03551 -1.13542 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.114445 0.001800 NO RMS Displacement 0.029748 0.001200 NO Predicted change in Energy=-6.487119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977767 -0.212494 -0.451963 2 6 0 -1.954576 1.243983 -0.436162 3 6 0 -0.755969 1.901521 0.077688 4 6 0 0.308902 1.189503 0.510098 5 6 0 0.278709 -0.260586 0.505691 6 6 0 -0.812143 -0.924386 0.061545 7 6 0 -3.148608 -0.869017 -0.749957 8 6 0 -3.108742 1.952104 -0.668918 9 1 0 -0.751422 2.991520 0.082682 10 1 0 1.211324 1.677171 0.877498 11 1 0 1.158476 -0.787999 0.873111 12 1 0 -0.851142 -2.013665 0.053183 13 1 0 -3.875379 -0.517217 -1.477884 14 1 0 -3.874135 1.675012 -1.384933 15 1 0 -3.187358 2.993289 -0.376163 16 1 0 -3.257298 -1.932788 -0.567917 17 16 0 -4.361384 0.461360 0.734308 18 8 0 -5.706315 0.473568 0.259714 19 8 0 -3.898609 0.396268 2.079408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456747 0.000000 3 C 2.498476 1.460499 0.000000 4 C 2.849563 2.453917 1.351997 0.000000 5 C 2.451754 2.852785 2.434842 1.450410 0.000000 6 C 1.459164 2.500938 2.826511 2.434433 1.351982 7 C 1.375025 2.447233 3.753080 4.216589 3.700452 8 C 2.451868 1.373939 2.468911 3.694851 4.213138 9 H 3.472098 2.184185 1.090019 2.134065 3.437484 10 H 3.938096 3.454892 2.135479 1.089573 2.182410 11 H 3.452977 3.941351 3.395780 2.182676 1.089565 12 H 2.183729 3.474090 3.916420 3.437260 2.134154 13 H 2.178601 2.806509 4.242737 4.936919 4.610518 14 H 2.833607 2.184184 3.451598 4.617863 4.956523 15 H 3.427229 2.140892 2.703625 4.032732 4.835182 16 H 2.147105 3.436032 4.623352 4.860926 4.056136 17 S 2.746443 2.788408 3.937541 4.732021 4.701482 18 O 3.857361 3.892727 5.155396 6.062844 6.034898 19 O 3.235439 3.290285 4.018564 4.560165 4.511987 6 7 8 9 10 6 C 0.000000 7 C 2.473999 0.000000 8 C 3.752617 2.822567 0.000000 9 H 3.916433 4.619906 2.683699 0.000000 10 H 3.395334 5.304780 4.596734 2.492312 0.000000 11 H 2.135552 4.603465 5.300488 4.307813 2.465741 12 H 1.090010 2.689536 4.620121 5.006265 4.307613 13 H 3.452397 1.087123 2.709189 4.950324 6.019777 14 H 4.269071 2.720601 1.084105 3.693023 5.566012 15 H 4.602326 3.880545 1.084413 2.478775 4.759436 16 H 2.718802 1.084694 3.889043 5.563407 5.923649 17 S 3.869110 2.333189 2.400098 4.456247 5.705591 18 O 5.093767 3.060038 3.129826 5.560789 7.048691 19 O 3.916908 3.188848 3.255428 4.541698 5.403398 11 12 13 14 15 11 H 0.000000 12 H 2.492610 0.000000 13 H 5.562392 3.705339 0.000000 14 H 6.040892 4.981266 2.194199 0.000000 15 H 5.894497 5.541825 3.743102 1.796422 0.000000 16 H 4.783949 2.486342 1.792737 3.750230 4.930303 17 S 5.661185 4.348733 2.467308 2.490290 3.003688 18 O 7.006651 5.459092 2.711684 2.739565 3.619181 19 O 5.332143 4.381829 3.672781 3.692891 3.644204 16 17 18 19 16 H 0.000000 17 S 2.940534 0.000000 18 O 3.531742 1.426264 0.000000 19 O 3.583868 1.423970 2.566137 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 0.640396 -0.679526 -0.680088 2 6 0 0.675619 0.775309 -0.614312 3 6 0 1.844130 1.402317 -0.002346 4 6 0 2.872162 0.664734 0.474119 5 6 0 2.829267 -0.784012 0.419467 6 6 0 1.763689 -1.420754 -0.116216 7 6 0 -0.514442 -1.312879 -1.074941 8 6 0 -0.454539 1.503472 -0.897562 9 1 0 1.858153 2.491452 0.039239 10 1 0 3.753124 1.130056 0.915196 11 1 0 3.678485 -1.332914 0.825283 12 1 0 1.715513 -2.508677 -0.163364 13 1 0 -1.189122 -0.929416 -1.836256 14 1 0 -1.174194 1.258458 -1.670445 15 1 0 -0.542658 2.535352 -0.575989 16 1 0 -0.644316 -2.380749 -0.935853 17 16 0 -1.809181 -0.018248 0.371210 18 8 0 -3.120225 0.024440 -0.188764 19 8 0 -1.435497 -0.132385 1.740525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0023473 0.7009577 0.6546316 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 337.6825043551 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.027244 -0.000220 0.004992 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423167786028E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 0.001142866 -0.001862942 -0.001757612 2 6 -0.000040137 0.002044833 0.003063255 3 6 -0.003062541 0.001038871 -0.001341742 4 6 0.002095735 -0.002480049 0.001034490 5 6 0.002474076 0.002564505 0.000888761 6 6 -0.003324307 -0.000954486 -0.002017279 7 6 0.000719460 -0.001756099 -0.001120560 8 6 0.000429285 0.000184648 0.001143004 9 1 -0.000124537 -0.000017923 -0.000072690 10 1 0.000128447 -0.000162767 -0.000001110 11 1 0.000108491 0.000167597 0.000069837 12 1 -0.000263190 0.000015759 0.000097593 13 1 0.000270440 0.000109084 -0.000228064 14 1 0.000104212 -0.000643438 0.000067746 15 1 -0.000152404 0.000284529 -0.000883422 16 1 -0.000399509 0.000322919 0.001221720 17 16 -0.000528147 0.001125604 -0.000134742 18 8 0.000124930 0.000064351 0.000086680 19 8 0.000296831 -0.000044996 -0.000115864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324307 RMS 0.001230429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003147597 RMS 0.000556993 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 --- -0.05758 0.00441 0.00627 0.01000 0.01103 Eigenvalues --- 0.01157 0.01259 0.01649 0.01926 0.02326 Eigenvalues --- 0.02434 0.02664 0.02747 0.02963 0.03088 Eigenvalues --- 0.03497 0.03572 0.03688 0.04451 0.04628 Eigenvalues --- 0.04927 0.05166 0.05354 0.06278 0.10106 Eigenvalues --- 0.10401 0.10852 0.10906 0.11404 0.11521 Eigenvalues --- 0.14979 0.15375 0.16078 0.25692 0.25746 Eigenvalues --- 0.26160 0.26311 0.26988 0.27019 0.27679 Eigenvalues --- 0.28126 0.31334 0.37248 0.39702 0.47673 Eigenvalues --- 0.49945 0.51339 0.51952 0.53450 0.54266 Eigenvalues --- 0.71025 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D22 D9 1 -0.61521 -0.55530 -0.22658 -0.21239 0.17836 A31 D12 A29 A23 D11 1 0.17675 0.17663 0.13323 0.09353 0.08562 RFO step: Lambda0=9.981062307D-07 Lambda=-4.21059284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02355663 RMS(Int)= 0.00020164 Iteration 2 RMS(Cart)= 0.00025619 RMS(Int)= 0.00005332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75285 0.00180 0.00000 0.00460 0.00462 2.75747 R2 2.75742 -0.00140 0.00000 -0.00408 -0.00408 2.75333 R3 2.59842 -0.00013 0.00000 -0.00038 -0.00036 2.59806 R4 2.75994 -0.00111 0.00000 -0.00584 -0.00585 2.75410 R5 2.59637 -0.00033 0.00000 -0.00070 -0.00068 2.59569 R6 2.55490 0.00282 0.00000 0.00576 0.00577 2.56068 R7 2.05984 -0.00002 0.00000 -0.00019 -0.00019 2.05964 R8 2.74088 -0.00123 0.00000 -0.00499 -0.00497 2.73591 R9 2.05899 0.00003 0.00000 -0.00009 -0.00009 2.05891 R10 2.55487 0.00315 0.00000 0.00609 0.00610 2.56098 R11 2.05898 0.00003 0.00000 -0.00007 -0.00007 2.05891 R12 2.05982 -0.00001 0.00000 -0.00014 -0.00014 2.05968 R13 2.05437 0.00001 0.00000 -0.00197 -0.00197 2.05240 R14 2.04977 -0.00007 0.00000 -0.00136 -0.00136 2.04842 R15 4.40909 0.00097 0.00000 0.05062 0.05059 4.45968 R16 2.04866 0.00005 0.00000 0.00303 0.00303 2.05169 R17 2.04924 0.00005 0.00000 -0.00079 -0.00079 2.04846 R18 4.53553 -0.00070 0.00000 -0.04195 -0.04198 4.49355 R19 2.69525 -0.00015 0.00000 -0.00040 -0.00040 2.69485 R20 2.69091 -0.00001 0.00000 0.00016 0.00016 2.69107 A1 2.06151 0.00005 0.00000 -0.00221 -0.00221 2.05930 A2 2.08665 0.00020 0.00000 0.00350 0.00332 2.08997 A3 2.12179 -0.00031 0.00000 -0.00358 -0.00349 2.11830 A4 2.05670 0.00023 0.00000 0.00222 0.00222 2.05892 A5 2.09450 0.00004 0.00000 -0.00333 -0.00352 2.09098 A6 2.11411 -0.00020 0.00000 0.00396 0.00404 2.11815 A7 2.11978 -0.00005 0.00000 -0.00038 -0.00041 2.11937 A8 2.04344 -0.00012 0.00000 0.00084 0.00086 2.04430 A9 2.11985 0.00017 0.00000 -0.00049 -0.00048 2.11937 A10 2.10500 -0.00015 0.00000 -0.00057 -0.00056 2.10444 A11 2.12289 0.00028 0.00000 -0.00007 -0.00008 2.12282 A12 2.05527 -0.00013 0.00000 0.00065 0.00065 2.05592 A13 2.10443 -0.00008 0.00000 0.00003 0.00004 2.10447 A14 2.05569 -0.00017 0.00000 0.00028 0.00028 2.05598 A15 2.12305 0.00026 0.00000 -0.00032 -0.00032 2.12273 A16 2.11836 0.00000 0.00000 0.00094 0.00091 2.11927 A17 2.04459 -0.00021 0.00000 -0.00013 -0.00012 2.04447 A18 2.12004 0.00021 0.00000 -0.00076 -0.00075 2.11929 A19 2.16501 -0.00021 0.00000 -0.00101 -0.00118 2.16383 A20 2.11438 0.00027 0.00000 0.00093 0.00089 2.11527 A21 1.60329 -0.00037 0.00000 -0.00244 -0.00254 1.60076 A22 1.94201 0.00018 0.00000 0.01007 0.00990 1.95191 A23 1.46454 -0.00006 0.00000 -0.01249 -0.01245 1.45209 A24 1.98270 -0.00023 0.00000 -0.01254 -0.01253 1.97016 A25 2.18125 -0.00031 0.00000 -0.01301 -0.01313 2.16812 A26 2.10600 0.00022 0.00000 0.00908 0.00913 2.11513 A27 1.59006 -0.00009 0.00000 0.00500 0.00490 1.59496 A28 1.95253 0.00003 0.00000 -0.00076 -0.00080 1.95173 A29 1.42924 -0.00011 0.00000 0.00742 0.00758 1.43682 A30 1.98306 0.00032 0.00000 -0.00222 -0.00225 1.98081 A31 1.27756 0.00055 0.00000 -0.00026 -0.00040 1.27716 A32 1.85808 -0.00017 0.00000 0.00791 0.00799 1.86607 A33 1.98879 -0.00014 0.00000 -0.00636 -0.00638 1.98241 A34 1.86742 0.00004 0.00000 0.00143 0.00151 1.86892 A35 1.99440 -0.00036 0.00000 -0.00347 -0.00350 1.99090 A36 2.24103 0.00021 0.00000 0.00065 0.00063 2.24166 D1 0.01378 0.00023 0.00000 -0.00928 -0.00927 0.00451 D2 -2.92811 -0.00010 0.00000 -0.02547 -0.02546 -2.95357 D3 2.98405 -0.00015 0.00000 -0.02430 -0.02429 2.95976 D4 0.04216 -0.00048 0.00000 -0.04050 -0.04048 0.00168 D5 -0.03286 -0.00017 0.00000 0.00362 0.00363 -0.02923 D6 3.12929 -0.00024 0.00000 0.00128 0.00129 3.13058 D7 -2.99950 0.00017 0.00000 0.01823 0.01820 -2.98130 D8 0.16265 0.00009 0.00000 0.01589 0.01585 0.17851 D9 0.63139 0.00042 0.00000 0.01955 0.01950 0.65089 D10 -2.91333 0.00118 0.00000 0.05301 0.05301 -2.86031 D11 -0.83311 0.00074 0.00000 0.03624 0.03620 -0.79692 D12 -2.68762 0.00007 0.00000 0.00416 0.00413 -2.68349 D13 0.05085 0.00083 0.00000 0.03762 0.03764 0.08849 D14 2.13106 0.00038 0.00000 0.02085 0.02082 2.15188 D15 0.01503 -0.00018 0.00000 0.00780 0.00779 0.02282 D16 3.14030 -0.00017 0.00000 0.00587 0.00587 -3.13702 D17 2.95456 0.00019 0.00000 0.02331 0.02333 2.97790 D18 -0.20336 0.00020 0.00000 0.02138 0.02141 -0.18195 D19 -0.65985 0.00046 0.00000 0.02165 0.02172 -0.63813 D20 2.81994 0.00068 0.00000 0.03932 0.03934 2.85928 D21 0.75153 0.00029 0.00000 0.03547 0.03547 0.78699 D22 2.68813 0.00006 0.00000 0.00515 0.00522 2.69335 D23 -0.11526 0.00028 0.00000 0.02282 0.02284 -0.09242 D24 -2.18368 -0.00011 0.00000 0.01897 0.01897 -2.16471 D25 -0.02601 0.00006 0.00000 -0.00034 -0.00033 -0.02634 D26 3.12237 0.00003 0.00000 -0.00208 -0.00207 3.12030 D27 3.13263 0.00005 0.00000 0.00166 0.00167 3.13430 D28 -0.00218 0.00002 0.00000 -0.00008 -0.00008 -0.00226 D29 0.00688 0.00002 0.00000 -0.00575 -0.00574 0.00113 D30 -3.13149 0.00005 0.00000 -0.00398 -0.00399 -3.13548 D31 -3.14124 0.00005 0.00000 -0.00408 -0.00407 3.13788 D32 0.00358 0.00008 0.00000 -0.00231 -0.00231 0.00127 D33 0.02309 0.00004 0.00000 0.00399 0.00397 0.02706 D34 -3.13995 0.00011 0.00000 0.00644 0.00642 -3.13353 D35 -3.12186 0.00001 0.00000 0.00215 0.00215 -3.11971 D36 -0.00171 0.00008 0.00000 0.00460 0.00460 0.00288 D37 0.88643 -0.00024 0.00000 -0.00817 -0.00828 0.87815 D38 2.68844 -0.00002 0.00000 -0.00860 -0.00867 2.67977 D39 -1.02673 -0.00006 0.00000 -0.00527 -0.00532 -1.03204 D40 -1.27858 -0.00006 0.00000 -0.00782 -0.00786 -1.28645 D41 0.52342 0.00015 0.00000 -0.00826 -0.00826 0.51517 D42 3.09144 0.00012 0.00000 -0.00493 -0.00490 3.08654 D43 3.07462 -0.00022 0.00000 -0.01286 -0.01294 3.06169 D44 -1.40655 0.00000 0.00000 -0.01330 -0.01333 -1.41988 D45 1.16147 -0.00004 0.00000 -0.00997 -0.00997 1.15149 D46 -0.87000 -0.00003 0.00000 -0.00766 -0.00759 -0.87759 D47 -2.65976 0.00003 0.00000 -0.01574 -0.01570 -2.67546 D48 1.03603 0.00008 0.00000 -0.01424 -0.01423 1.02181 D49 1.31510 -0.00032 0.00000 -0.02221 -0.02216 1.29294 D50 -0.47466 -0.00026 0.00000 -0.03030 -0.03027 -0.50493 D51 -3.06205 -0.00021 0.00000 -0.02879 -0.02880 -3.09085 D52 -3.04145 -0.00033 0.00000 -0.01999 -0.01993 -3.06138 D53 1.45198 -0.00027 0.00000 -0.02808 -0.02804 1.42394 D54 -1.13542 -0.00022 0.00000 -0.02657 -0.02657 -1.16198 Item Value Threshold Converged? Maximum Force 0.003148 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.087052 0.001800 NO RMS Displacement 0.023537 0.001200 NO Predicted change in Energy=-2.155792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972869 -0.218447 -0.462374 2 6 0 -1.957260 1.240188 -0.425181 3 6 0 -0.768799 1.897739 0.103230 4 6 0 0.304418 1.185709 0.524397 5 6 0 0.287257 -0.261581 0.490742 6 6 0 -0.801912 -0.927727 0.036259 7 6 0 -3.143203 -0.881050 -0.747770 8 6 0 -3.111713 1.941853 -0.673437 9 1 0 -0.773525 2.987347 0.128749 10 1 0 1.202055 1.674530 0.901716 11 1 0 1.172359 -0.788618 0.845558 12 1 0 -0.832628 -2.016956 0.011793 13 1 0 -3.876923 -0.533761 -1.469311 14 1 0 -3.861585 1.646128 -1.400760 15 1 0 -3.201428 2.988191 -0.404783 16 1 0 -3.256662 -1.937677 -0.534070 17 16 0 -4.364429 0.491122 0.733838 18 8 0 -5.711042 0.512573 0.265014 19 8 0 -3.895547 0.437583 2.077421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459192 0.000000 3 C 2.499588 1.457406 0.000000 4 C 2.851563 2.453539 1.355052 0.000000 5 C 2.453256 2.851680 2.434766 1.447783 0.000000 6 C 1.457002 2.499522 2.826454 2.434924 1.355210 7 C 1.374836 2.451566 3.752821 4.216159 3.699420 8 C 2.451206 1.373582 2.468684 3.698177 4.214669 9 H 3.473466 2.181887 1.089916 2.136445 3.436834 10 H 3.940083 3.454067 2.138146 1.089527 2.180431 11 H 3.453729 3.940222 3.396419 2.180467 1.089527 12 H 2.181656 3.473432 3.916283 3.436961 2.136557 13 H 2.176870 2.814642 4.248001 4.941160 4.610454 14 H 2.815041 2.177842 3.448278 4.612353 4.942674 15 H 3.434414 2.145667 2.713824 4.050095 4.851176 16 H 2.146862 3.434986 4.615846 4.853575 4.052024 17 S 2.766581 2.774687 3.912134 4.724875 4.718457 18 O 3.877811 3.885443 5.135233 6.058560 6.052260 19 O 3.252326 3.265601 3.975681 4.539965 4.527939 6 7 8 9 10 6 C 0.000000 7 C 2.469519 0.000000 8 C 3.751445 2.824058 0.000000 9 H 3.916269 4.620406 2.683968 0.000000 10 H 3.396563 5.304061 4.600127 2.494771 0.000000 11 H 2.138238 4.601229 5.302461 4.307922 2.463968 12 H 1.089937 2.684395 4.619084 5.006018 4.308012 13 H 3.446396 1.086083 2.710651 4.958132 6.024478 14 H 4.248689 2.707231 1.085707 3.697889 5.562612 15 H 4.613742 3.884850 1.083996 2.485834 4.777374 16 H 2.714972 1.083975 3.884738 5.555282 5.915208 17 S 3.897599 2.359960 2.377886 4.414959 5.693363 18 O 5.121167 3.092202 3.111277 5.524685 7.038923 19 O 3.949810 3.207260 3.231787 4.477236 5.375674 11 12 13 14 15 11 H 0.000000 12 H 2.494784 0.000000 13 H 5.560470 3.696116 0.000000 14 H 6.026154 4.958637 2.181021 0.000000 15 H 5.912500 5.553040 3.740811 1.796918 0.000000 16 H 4.779115 2.486000 1.797326 3.736408 4.927875 17 S 5.683858 4.391517 2.478289 2.478588 2.980668 18 O 7.029320 5.501051 2.732525 2.735002 3.588241 19 O 5.357680 4.435432 3.677386 3.682320 3.626119 16 17 18 19 16 H 0.000000 17 S 2.955301 0.000000 18 O 3.558967 1.426051 0.000000 19 O 3.587467 1.424055 2.566411 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 0.655117 -0.716276 -0.658910 2 6 0 0.663268 0.742736 -0.637472 3 6 0 1.812461 1.411107 -0.040254 4 6 0 2.858346 0.708313 0.458112 5 6 0 2.848376 -0.739322 0.439973 6 6 0 1.793470 -1.415046 -0.076906 7 6 0 -0.491825 -1.386902 -1.012405 8 6 0 -0.474925 1.436763 -0.968485 9 1 0 1.802347 2.500903 -0.027568 10 1 0 3.727772 1.205062 0.887538 11 1 0 3.710244 -1.258663 0.857752 12 1 0 1.768148 -2.504599 -0.090857 13 1 0 -1.178091 -1.050772 -1.784177 14 1 0 -1.174728 1.129793 -1.739721 15 1 0 -0.585562 2.485661 -0.718242 16 1 0 -0.615364 -2.441534 -0.794481 17 16 0 -1.811811 -0.003328 0.370625 18 8 0 -3.125032 0.007264 -0.185217 19 8 0 -1.431409 -0.039869 1.742446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037967 0.7001114 0.6541249 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 337.6476218205 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.023326 0.000036 -0.004002 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401387404526E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.000455995 -0.000557612 0.000494475 2 6 -0.000084469 0.000219336 0.000440954 3 6 0.000365882 0.000048324 -0.000090413 4 6 -0.000181069 0.000218318 -0.000089532 5 6 -0.000253996 -0.000261936 -0.000089903 6 6 0.000462770 -0.000022804 -0.000127748 7 6 0.000314227 -0.000072411 -0.000240866 8 6 -0.000307695 0.000306226 -0.000063749 9 1 -0.000005985 -0.000012157 0.000040290 10 1 -0.000015105 0.000002884 0.000014099 11 1 -0.000017252 -0.000002800 0.000013375 12 1 0.000011167 0.000011448 0.000020884 13 1 -0.000091778 -0.000072879 -0.000016277 14 1 0.000048207 0.000084717 -0.000087799 15 1 -0.000043961 -0.000013301 -0.000052790 16 1 0.000006193 -0.000031003 -0.000037448 17 16 -0.000099817 0.000004340 0.000089843 18 8 0.000192206 0.000066309 -0.000023126 19 8 0.000156469 0.000084999 -0.000194271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557612 RMS 0.000193939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616560 RMS 0.000119699 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 --- -0.05413 0.00398 0.00747 0.00994 0.01098 Eigenvalues --- 0.01158 0.01257 0.01614 0.01896 0.02319 Eigenvalues --- 0.02451 0.02652 0.02745 0.02950 0.03019 Eigenvalues --- 0.03493 0.03591 0.03678 0.04447 0.04620 Eigenvalues --- 0.04778 0.05167 0.05317 0.06149 0.10119 Eigenvalues --- 0.10411 0.10795 0.10906 0.11413 0.11522 Eigenvalues --- 0.14982 0.15383 0.16079 0.25691 0.25747 Eigenvalues --- 0.26163 0.26322 0.26997 0.27021 0.27685 Eigenvalues --- 0.28126 0.31947 0.37300 0.39704 0.48018 Eigenvalues --- 0.49944 0.51338 0.51958 0.53465 0.54267 Eigenvalues --- 0.71279 Eigenvectors required to have negative eigenvalues: R18 R15 D19 D22 D9 1 -0.60747 -0.56152 -0.22523 -0.20604 0.19960 D12 A31 A29 D11 A23 1 0.18427 0.17013 0.12109 0.09653 0.09208 RFO step: Lambda0=1.858812405D-07 Lambda=-1.47335983D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336637 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75747 0.00062 0.00000 0.00088 0.00089 2.75836 R2 2.75333 0.00015 0.00000 0.00046 0.00046 2.75379 R3 2.59806 -0.00016 0.00000 -0.00089 -0.00089 2.59717 R4 2.75410 0.00012 0.00000 0.00017 0.00017 2.75427 R5 2.59569 0.00028 0.00000 0.00124 0.00124 2.59693 R6 2.56068 -0.00020 0.00000 -0.00033 -0.00033 2.56035 R7 2.05964 -0.00001 0.00000 0.00000 0.00000 2.05965 R8 2.73591 0.00018 0.00000 0.00031 0.00031 2.73622 R9 2.05891 -0.00001 0.00000 0.00000 0.00000 2.05890 R10 2.56098 -0.00028 0.00000 -0.00057 -0.00057 2.56040 R11 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05891 R12 2.05968 -0.00001 0.00000 0.00000 0.00000 2.05968 R13 2.05240 0.00005 0.00000 -0.00024 -0.00024 2.05216 R14 2.04842 0.00002 0.00000 -0.00002 -0.00002 2.04840 R15 4.45968 0.00010 0.00000 0.00989 0.00989 4.46957 R16 2.05169 0.00000 0.00000 0.00010 0.00010 2.05179 R17 2.04846 -0.00002 0.00000 -0.00013 -0.00013 2.04832 R18 4.49355 -0.00015 0.00000 -0.00596 -0.00596 4.48759 R19 2.69485 -0.00017 0.00000 -0.00061 -0.00061 2.69424 R20 2.69107 -0.00013 0.00000 -0.00048 -0.00048 2.69060 A1 2.05930 -0.00006 0.00000 -0.00016 -0.00016 2.05913 A2 2.08997 0.00011 0.00000 0.00143 0.00143 2.09140 A3 2.11830 -0.00003 0.00000 -0.00053 -0.00054 2.11776 A4 2.05892 -0.00009 0.00000 -0.00021 -0.00021 2.05871 A5 2.09098 0.00012 0.00000 0.00160 0.00160 2.09258 A6 2.11815 -0.00002 0.00000 -0.00083 -0.00083 2.11732 A7 2.11937 -0.00003 0.00000 0.00013 0.00013 2.11950 A8 2.04430 0.00003 0.00000 -0.00010 -0.00010 2.04420 A9 2.11937 0.00000 0.00000 -0.00002 -0.00002 2.11935 A10 2.10444 0.00010 0.00000 0.00012 0.00012 2.10456 A11 2.12282 -0.00006 0.00000 0.00007 0.00007 2.12289 A12 2.05592 -0.00004 0.00000 -0.00019 -0.00019 2.05573 A13 2.10447 0.00010 0.00000 0.00007 0.00007 2.10454 A14 2.05598 -0.00004 0.00000 -0.00021 -0.00021 2.05577 A15 2.12273 -0.00006 0.00000 0.00014 0.00014 2.12287 A16 2.11927 -0.00002 0.00000 0.00013 0.00013 2.11941 A17 2.04447 0.00003 0.00000 -0.00016 -0.00016 2.04431 A18 2.11929 -0.00001 0.00000 0.00004 0.00004 2.11933 A19 2.16383 0.00009 0.00000 0.00129 0.00128 2.16511 A20 2.11527 -0.00001 0.00000 0.00018 0.00018 2.11545 A21 1.60076 -0.00030 0.00000 -0.00373 -0.00373 1.59703 A22 1.95191 -0.00006 0.00000 0.00028 0.00028 1.95219 A23 1.45209 0.00007 0.00000 -0.00317 -0.00316 1.44893 A24 1.97016 0.00021 0.00000 0.00240 0.00239 1.97256 A25 2.16812 -0.00002 0.00000 -0.00086 -0.00086 2.16726 A26 2.11513 0.00010 0.00000 0.00092 0.00093 2.11606 A27 1.59496 -0.00036 0.00000 -0.00170 -0.00170 1.59326 A28 1.95173 -0.00007 0.00000 -0.00045 -0.00045 1.95128 A29 1.43682 0.00020 0.00000 0.00273 0.00273 1.43955 A30 1.98081 0.00015 0.00000 0.00008 0.00008 1.98089 A31 1.27716 0.00034 0.00000 0.00156 0.00155 1.27871 A32 1.86607 -0.00005 0.00000 -0.00017 -0.00017 1.86590 A33 1.98241 -0.00014 0.00000 -0.00157 -0.00157 1.98085 A34 1.86892 -0.00012 0.00000 -0.00033 -0.00033 1.86859 A35 1.99090 -0.00017 0.00000 -0.00408 -0.00408 1.98681 A36 2.24166 0.00019 0.00000 0.00351 0.00350 2.24516 D1 0.00451 -0.00002 0.00000 -0.00245 -0.00245 0.00205 D2 -2.95357 -0.00010 0.00000 -0.00576 -0.00577 -2.95934 D3 2.95976 0.00007 0.00000 0.00181 0.00181 2.96157 D4 0.00168 -0.00001 0.00000 -0.00150 -0.00150 0.00018 D5 -0.02923 0.00006 0.00000 0.00340 0.00340 -0.02583 D6 3.13058 0.00003 0.00000 0.00251 0.00251 3.13309 D7 -2.98130 -0.00004 0.00000 -0.00116 -0.00116 -2.98246 D8 0.17851 -0.00008 0.00000 -0.00205 -0.00205 0.17646 D9 0.65089 -0.00007 0.00000 -0.00398 -0.00398 0.64691 D10 -2.86031 0.00002 0.00000 0.00206 0.00206 -2.85825 D11 -0.79692 0.00005 0.00000 0.00243 0.00243 -0.79449 D12 -2.68349 0.00001 0.00000 0.00049 0.00048 -2.68301 D13 0.08849 0.00010 0.00000 0.00652 0.00652 0.09501 D14 2.15188 0.00014 0.00000 0.00690 0.00689 2.15878 D15 0.02282 -0.00003 0.00000 0.00004 0.00004 0.02286 D16 -3.13702 0.00000 0.00000 0.00095 0.00095 -3.13607 D17 2.97790 0.00007 0.00000 0.00367 0.00367 2.98157 D18 -0.18195 0.00009 0.00000 0.00459 0.00459 -0.17736 D19 -0.63813 0.00002 0.00000 0.00089 0.00090 -0.63723 D20 2.85928 -0.00001 0.00000 0.00233 0.00233 2.86161 D21 0.78699 0.00002 0.00000 0.00310 0.00310 0.79009 D22 2.69335 -0.00005 0.00000 -0.00261 -0.00261 2.69074 D23 -0.09242 -0.00009 0.00000 -0.00117 -0.00118 -0.09360 D24 -2.16471 -0.00006 0.00000 -0.00041 -0.00041 -2.16512 D25 -0.02634 0.00004 0.00000 0.00159 0.00159 -0.02474 D26 3.12030 0.00003 0.00000 0.00125 0.00125 3.12155 D27 3.13430 0.00001 0.00000 0.00064 0.00064 3.13493 D28 -0.00226 0.00000 0.00000 0.00030 0.00030 -0.00196 D29 0.00113 0.00000 0.00000 -0.00071 -0.00071 0.00042 D30 -3.13548 -0.00001 0.00000 -0.00134 -0.00134 -3.13681 D31 3.13788 0.00001 0.00000 -0.00038 -0.00038 3.13750 D32 0.00127 0.00000 0.00000 -0.00101 -0.00101 0.00026 D33 0.02706 -0.00005 0.00000 -0.00185 -0.00185 0.02521 D34 -3.13353 -0.00001 0.00000 -0.00092 -0.00092 -3.13445 D35 -3.11971 -0.00004 0.00000 -0.00120 -0.00120 -3.12091 D36 0.00288 -0.00001 0.00000 -0.00027 -0.00027 0.00261 D37 0.87815 0.00010 0.00000 0.00003 0.00003 0.87818 D38 2.67977 0.00007 0.00000 0.00009 0.00009 2.67986 D39 -1.03204 0.00015 0.00000 0.00372 0.00373 -1.02832 D40 -1.28645 -0.00003 0.00000 -0.00188 -0.00188 -1.28833 D41 0.51517 -0.00006 0.00000 -0.00181 -0.00182 0.51335 D42 3.08654 0.00002 0.00000 0.00182 0.00181 3.08836 D43 3.06169 0.00000 0.00000 -0.00097 -0.00097 3.06071 D44 -1.41988 -0.00003 0.00000 -0.00091 -0.00091 -1.42080 D45 1.15149 0.00005 0.00000 0.00272 0.00272 1.15421 D46 -0.87759 -0.00001 0.00000 -0.00006 -0.00006 -0.87765 D47 -2.67546 -0.00007 0.00000 -0.00034 -0.00034 -2.67579 D48 1.02181 -0.00001 0.00000 -0.00054 -0.00054 1.02127 D49 1.29294 0.00002 0.00000 -0.00085 -0.00085 1.29209 D50 -0.50493 -0.00005 0.00000 -0.00113 -0.00113 -0.50605 D51 -3.09085 0.00001 0.00000 -0.00133 -0.00133 -3.09218 D52 -3.06138 0.00002 0.00000 -0.00021 -0.00021 -3.06159 D53 1.42394 -0.00004 0.00000 -0.00049 -0.00049 1.42345 D54 -1.16198 0.00002 0.00000 -0.00069 -0.00069 -1.16267 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.017038 0.001800 NO RMS Displacement 0.003366 0.001200 NO Predicted change in Energy=-7.275562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973813 -0.220093 -0.460783 2 6 0 -1.959266 1.238993 -0.422472 3 6 0 -0.770858 1.896793 0.105996 4 6 0 0.302903 1.185238 0.526027 5 6 0 0.287615 -0.262163 0.489403 6 6 0 -0.800547 -0.928730 0.034029 7 6 0 -3.141960 -0.884785 -0.748001 8 6 0 -3.112929 1.942307 -0.673355 9 1 0 -0.776633 2.986356 0.133248 10 1 0 1.199973 1.674262 0.904424 11 1 0 1.173854 -0.788563 0.842333 12 1 0 -0.829500 -2.017936 0.006556 13 1 0 -3.877772 -0.538040 -1.467483 14 1 0 -3.860912 1.646862 -1.402813 15 1 0 -3.202625 2.988941 -0.406141 16 1 0 -3.254362 -1.941301 -0.533241 17 16 0 -4.364516 0.495341 0.733472 18 8 0 -5.710676 0.517065 0.264342 19 8 0 -3.891414 0.446599 2.075490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459661 0.000000 3 C 2.499909 1.457495 0.000000 4 C 2.851698 2.453558 1.354879 0.000000 5 C 2.453299 2.851922 2.434842 1.447945 0.000000 6 C 1.457243 2.500009 2.826595 2.434856 1.354907 7 C 1.374365 2.452583 3.753480 4.216067 3.698758 8 C 2.453313 1.374238 2.468756 3.698591 4.216087 9 H 3.473820 2.181908 1.089919 2.136281 3.436909 10 H 3.940214 3.454114 2.138032 1.089525 2.180455 11 H 3.453849 3.940451 3.396356 2.180481 1.089530 12 H 2.181765 3.473906 3.916431 3.436933 2.136311 13 H 2.177061 2.816125 4.249372 4.941842 4.610418 14 H 2.816750 2.178000 3.447812 4.612036 4.943191 15 H 3.436694 2.146748 2.714510 4.051050 4.853190 16 H 2.146535 3.435668 4.615992 4.852981 4.051037 17 S 2.766505 2.770280 3.907963 4.722688 4.719714 18 O 3.877288 3.881491 5.131328 6.056242 6.052879 19 O 3.248746 3.255902 3.964826 4.531966 4.525738 6 7 8 9 10 6 C 0.000000 7 C 2.468950 0.000000 8 C 3.753712 2.828225 0.000000 9 H 3.916416 4.621374 2.683081 0.000000 10 H 3.396357 5.303925 4.600256 2.494649 0.000000 11 H 2.138051 4.600508 5.303911 4.307809 2.463747 12 H 1.089937 2.683442 4.621671 5.006174 4.307813 13 H 3.446228 1.085958 2.714358 4.959916 6.025257 14 H 4.250179 2.711992 1.085761 3.696824 5.562073 15 H 4.616479 3.889255 1.083925 2.485233 4.777953 16 H 2.714461 1.083966 3.888707 5.555641 5.914413 17 S 3.901163 2.365196 2.374730 4.408892 5.690573 18 O 5.123743 3.096502 3.107874 5.519000 7.036042 19 O 3.951272 3.210353 3.224800 4.463691 5.366636 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 H 5.560300 3.695246 0.000000 14 H 6.026678 4.960496 2.185923 0.000000 15 H 5.914541 5.556155 3.744578 1.796629 0.000000 16 H 4.778086 2.485399 1.797384 3.741520 4.932152 17 S 5.686282 4.397875 2.479717 2.478574 2.977709 18 O 7.031038 5.506230 2.733497 2.734497 3.584696 19 O 5.357540 4.441816 3.677276 3.679695 3.618899 16 17 18 19 16 H 0.000000 17 S 2.962132 0.000000 18 O 3.565556 1.425729 0.000000 19 O 3.593519 1.423803 2.568061 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 0.655106 -0.722638 -0.652472 2 6 0 0.659241 0.736969 -0.640583 3 6 0 1.807348 1.412176 -0.048773 4 6 0 2.855486 0.715545 0.453031 5 6 0 2.850440 -0.732354 0.442558 6 6 0 1.797680 -1.414325 -0.069678 7 6 0 -0.488371 -1.400185 -1.002140 8 6 0 -0.479542 1.427929 -0.978634 9 1 0 1.793920 2.501993 -0.042324 10 1 0 3.723505 1.217335 0.879429 11 1 0 3.714797 -1.246334 0.861829 12 1 0 1.776465 -2.504019 -0.078599 13 1 0 -1.177906 -1.071541 -1.774046 14 1 0 -1.177100 1.114241 -1.749276 15 1 0 -0.592022 2.478663 -0.737391 16 1 0 -0.608724 -2.453314 -0.775384 17 16 0 -1.811764 -0.001289 0.371130 18 8 0 -3.124813 0.002942 -0.184378 19 8 0 -1.426316 -0.022330 1.741605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035860 0.7006459 0.6543173 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 337.6658201127 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003979 -0.000241 -0.000657 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400476856788E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.000308468 -0.000293991 0.000201537 2 6 -0.000439376 0.000576992 0.000017793 3 6 0.000153002 0.000059216 0.000016463 4 6 -0.000065956 0.000121667 -0.000043139 5 6 -0.000046672 -0.000106785 -0.000042716 6 6 0.000185209 -0.000081978 0.000023781 7 6 0.000226925 0.000073204 -0.000184888 8 6 0.000396598 -0.000334300 -0.000095883 9 1 -0.000004490 -0.000003555 0.000028795 10 1 -0.000002792 0.000006783 -0.000003741 11 1 -0.000005575 -0.000005323 0.000004386 12 1 0.000000575 0.000003496 0.000016485 13 1 -0.000098927 -0.000035851 0.000047436 14 1 0.000018881 0.000042146 -0.000044714 15 1 0.000031505 -0.000040632 0.000013227 16 1 0.000027630 -0.000036360 -0.000114965 17 16 -0.000129649 -0.000075266 0.000120864 18 8 0.000030822 0.000062025 0.000042972 19 8 0.000030760 0.000068512 -0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576992 RMS 0.000151554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496943 RMS 0.000070955 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 --- -0.05555 0.00301 0.00551 0.00755 0.01136 Eigenvalues --- 0.01191 0.01251 0.01519 0.01874 0.02319 Eigenvalues --- 0.02439 0.02649 0.02748 0.02965 0.03090 Eigenvalues --- 0.03493 0.03532 0.03790 0.04250 0.04569 Eigenvalues --- 0.04684 0.05159 0.05300 0.06265 0.10161 Eigenvalues --- 0.10393 0.10822 0.10906 0.11413 0.11528 Eigenvalues --- 0.14986 0.15385 0.16100 0.25691 0.25748 Eigenvalues --- 0.26166 0.26327 0.26994 0.27037 0.27689 Eigenvalues --- 0.28126 0.32288 0.37397 0.39596 0.48076 Eigenvalues --- 0.49943 0.51327 0.51986 0.53476 0.54269 Eigenvalues --- 0.71422 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.60070 -0.56427 0.22423 -0.22249 0.17914 D22 A31 A23 D21 A29 1 -0.17784 0.16479 0.10634 -0.10557 0.09115 RFO step: Lambda0=1.068011826D-06 Lambda=-7.93566009D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00567097 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75836 0.00028 0.00000 0.00029 0.00029 2.75865 R2 2.75379 0.00014 0.00000 -0.00001 -0.00001 2.75378 R3 2.59717 -0.00012 0.00000 0.00028 0.00028 2.59746 R4 2.75427 0.00009 0.00000 -0.00053 -0.00053 2.75374 R5 2.59693 -0.00050 0.00000 -0.00135 -0.00135 2.59558 R6 2.56035 -0.00007 0.00000 0.00018 0.00018 2.56053 R7 2.05965 0.00000 0.00000 -0.00007 -0.00007 2.05958 R8 2.73622 0.00013 0.00000 -0.00006 -0.00006 2.73616 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56040 -0.00005 0.00000 0.00021 0.00021 2.56062 R11 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05968 0.00000 0.00000 -0.00011 -0.00011 2.05958 R13 2.05216 0.00002 0.00000 -0.00022 -0.00022 2.05195 R14 2.04840 0.00001 0.00000 0.00011 0.00011 2.04851 R15 4.46957 0.00013 0.00000 0.00690 0.00689 4.47647 R16 2.05179 0.00001 0.00000 0.00036 0.00036 2.05215 R17 2.04832 -0.00004 0.00000 0.00029 0.00029 2.04861 R18 4.48759 0.00006 0.00000 -0.01385 -0.01385 4.47373 R19 2.69424 -0.00004 0.00000 -0.00015 -0.00015 2.69409 R20 2.69060 0.00000 0.00000 0.00014 0.00014 2.69073 A1 2.05913 -0.00003 0.00000 -0.00005 -0.00006 2.05908 A2 2.09140 0.00001 0.00000 0.00004 0.00004 2.09143 A3 2.11776 0.00004 0.00000 0.00065 0.00065 2.11841 A4 2.05871 -0.00001 0.00000 0.00050 0.00050 2.05921 A5 2.09258 0.00000 0.00000 -0.00233 -0.00233 2.09025 A6 2.11732 0.00001 0.00000 0.00221 0.00221 2.11953 A7 2.11950 -0.00002 0.00000 -0.00051 -0.00052 2.11898 A8 2.04420 0.00002 0.00000 0.00034 0.00034 2.04454 A9 2.11935 0.00000 0.00000 0.00018 0.00018 2.11954 A10 2.10456 0.00005 0.00000 0.00020 0.00020 2.10476 A11 2.12289 -0.00003 0.00000 -0.00026 -0.00026 2.12263 A12 2.05573 -0.00002 0.00000 0.00005 0.00005 2.05579 A13 2.10454 0.00005 0.00000 0.00024 0.00024 2.10478 A14 2.05577 -0.00002 0.00000 0.00001 0.00001 2.05578 A15 2.12287 -0.00003 0.00000 -0.00025 -0.00025 2.12262 A16 2.11941 -0.00003 0.00000 -0.00039 -0.00039 2.11902 A17 2.04431 0.00002 0.00000 0.00029 0.00030 2.04460 A18 2.11933 0.00001 0.00000 0.00010 0.00010 2.11943 A19 2.16511 0.00005 0.00000 0.00204 0.00203 2.16713 A20 2.11545 0.00000 0.00000 -0.00075 -0.00075 2.11470 A21 1.59703 -0.00009 0.00000 -0.00233 -0.00232 1.59470 A22 1.95219 -0.00004 0.00000 -0.00063 -0.00062 1.95157 A23 1.44893 0.00002 0.00000 -0.00331 -0.00331 1.44563 A24 1.97256 0.00009 0.00000 0.00446 0.00446 1.97702 A25 2.16726 0.00007 0.00000 0.00144 0.00141 2.16867 A26 2.11606 -0.00007 0.00000 -0.00145 -0.00145 2.11461 A27 1.59326 0.00001 0.00000 0.00143 0.00142 1.59468 A28 1.95128 0.00000 0.00000 -0.00164 -0.00163 1.94965 A29 1.43955 0.00006 0.00000 0.00803 0.00803 1.44758 A30 1.98089 -0.00002 0.00000 -0.00399 -0.00400 1.97690 A31 1.27871 -0.00004 0.00000 -0.00033 -0.00034 1.27837 A32 1.86590 0.00001 0.00000 0.00275 0.00275 1.86865 A33 1.98085 0.00005 0.00000 0.00054 0.00053 1.98138 A34 1.86859 0.00001 0.00000 0.00138 0.00139 1.86998 A35 1.98681 -0.00004 0.00000 -0.00359 -0.00359 1.98322 A36 2.24516 -0.00001 0.00000 -0.00048 -0.00049 2.24467 D1 0.00205 -0.00002 0.00000 -0.00592 -0.00592 -0.00387 D2 -2.95934 -0.00006 0.00000 -0.00851 -0.00850 -2.96784 D3 2.96157 0.00004 0.00000 -0.00199 -0.00199 2.95959 D4 0.00018 0.00000 0.00000 -0.00457 -0.00457 -0.00439 D5 -0.02583 0.00002 0.00000 0.00362 0.00362 -0.02221 D6 3.13309 0.00002 0.00000 0.00341 0.00341 3.13650 D7 -2.98246 -0.00004 0.00000 -0.00031 -0.00031 -2.98277 D8 0.17646 -0.00005 0.00000 -0.00051 -0.00051 0.17594 D9 0.64691 -0.00009 0.00000 -0.00175 -0.00175 0.64516 D10 -2.85825 -0.00009 0.00000 0.00041 0.00041 -2.85784 D11 -0.79449 -0.00005 0.00000 0.00396 0.00396 -0.79052 D12 -2.68301 -0.00004 0.00000 0.00224 0.00224 -2.68077 D13 0.09501 -0.00003 0.00000 0.00440 0.00440 0.09941 D14 2.15878 0.00001 0.00000 0.00795 0.00795 2.16673 D15 0.02286 0.00001 0.00000 0.00456 0.00456 0.02742 D16 -3.13607 0.00001 0.00000 0.00502 0.00502 -3.13105 D17 2.98157 0.00005 0.00000 0.00669 0.00669 2.98826 D18 -0.17736 0.00005 0.00000 0.00715 0.00715 -0.17020 D19 -0.63723 -0.00001 0.00000 -0.00409 -0.00409 -0.64132 D20 2.86161 0.00002 0.00000 0.00212 0.00212 2.86373 D21 0.79009 0.00007 0.00000 0.00651 0.00652 0.79661 D22 2.69074 -0.00005 0.00000 -0.00656 -0.00656 2.68418 D23 -0.09360 -0.00002 0.00000 -0.00036 -0.00036 -0.09395 D24 -2.16512 0.00003 0.00000 0.00404 0.00405 -2.16107 D25 -0.02474 0.00000 0.00000 -0.00061 -0.00061 -0.02535 D26 3.12155 0.00000 0.00000 -0.00055 -0.00055 3.12100 D27 3.13493 0.00000 0.00000 -0.00109 -0.00109 3.13384 D28 -0.00196 0.00000 0.00000 -0.00104 -0.00104 -0.00300 D29 0.00042 -0.00001 0.00000 -0.00196 -0.00196 -0.00153 D30 -3.13681 0.00000 0.00000 -0.00214 -0.00214 -3.13895 D31 3.13750 0.00000 0.00000 -0.00201 -0.00201 3.13548 D32 0.00026 0.00000 0.00000 -0.00220 -0.00220 -0.00194 D33 0.02521 -0.00001 0.00000 0.00036 0.00036 0.02557 D34 -3.13445 0.00000 0.00000 0.00058 0.00057 -3.13388 D35 -3.12091 -0.00001 0.00000 0.00055 0.00055 -3.12036 D36 0.00261 0.00000 0.00000 0.00077 0.00077 0.00338 D37 0.87818 0.00001 0.00000 0.00075 0.00075 0.87894 D38 2.67986 0.00001 0.00000 0.00150 0.00150 2.68136 D39 -1.02832 0.00008 0.00000 0.00492 0.00493 -1.02339 D40 -1.28833 -0.00006 0.00000 -0.00177 -0.00178 -1.29011 D41 0.51335 -0.00006 0.00000 -0.00102 -0.00103 0.51232 D42 3.08836 0.00001 0.00000 0.00239 0.00239 3.09075 D43 3.06071 -0.00002 0.00000 0.00013 0.00013 3.06084 D44 -1.42080 -0.00002 0.00000 0.00088 0.00088 -1.41992 D45 1.15421 0.00005 0.00000 0.00429 0.00430 1.15851 D46 -0.87765 -0.00009 0.00000 -0.00355 -0.00356 -0.88120 D47 -2.67579 -0.00010 0.00000 -0.00610 -0.00610 -2.68189 D48 1.02127 -0.00004 0.00000 -0.00248 -0.00249 1.01878 D49 1.29209 -0.00003 0.00000 -0.00282 -0.00280 1.28929 D50 -0.50605 -0.00003 0.00000 -0.00536 -0.00535 -0.51140 D51 -3.09218 0.00002 0.00000 -0.00174 -0.00173 -3.09391 D52 -3.06159 -0.00001 0.00000 -0.00135 -0.00136 -3.06294 D53 1.42345 -0.00001 0.00000 -0.00390 -0.00390 1.41955 D54 -1.16267 0.00004 0.00000 -0.00028 -0.00029 -1.16296 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.027708 0.001800 NO RMS Displacement 0.005672 0.001200 NO Predicted change in Energy=-3.430225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973987 -0.221776 -0.458977 2 6 0 -1.960341 1.237435 -0.419244 3 6 0 -0.773905 1.895918 0.112021 4 6 0 0.301519 1.184724 0.528700 5 6 0 0.289402 -0.262514 0.486131 6 6 0 -0.798257 -0.929988 0.030550 7 6 0 -3.141820 -0.887026 -0.746899 8 6 0 -3.114163 1.937298 -0.675084 9 1 0 -0.782429 2.985277 0.144701 10 1 0 1.197611 1.674215 0.908819 11 1 0 1.177700 -0.788371 0.834657 12 1 0 -0.824881 -2.019092 -0.000803 13 1 0 -3.879742 -0.541071 -1.464424 14 1 0 -3.857148 1.643217 -1.410461 15 1 0 -3.205843 2.984213 -0.409029 16 1 0 -3.252925 -1.943813 -0.532508 17 16 0 -4.364290 0.501753 0.732384 18 8 0 -5.711539 0.525485 0.266728 19 8 0 -3.888400 0.461261 2.073768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459816 0.000000 3 C 2.500173 1.457214 0.000000 4 C 2.851609 2.453036 1.354973 0.000000 5 C 2.453124 2.851472 2.435037 1.447915 0.000000 6 C 1.457238 2.500095 2.827185 2.435091 1.355019 7 C 1.374514 2.452873 3.753604 4.216145 3.699143 8 C 2.451184 1.373524 2.469424 3.698965 4.215667 9 H 3.474108 2.181848 1.089882 2.136443 3.437083 10 H 3.940137 3.453576 2.137969 1.089529 2.180465 11 H 3.453644 3.939983 3.396523 2.180460 1.089528 12 H 2.181906 3.474094 3.916966 3.437089 2.136421 13 H 2.178250 2.817727 4.250919 4.943061 4.611292 14 H 2.815992 2.178313 3.447927 4.611406 4.941937 15 H 3.434870 2.145370 2.714812 4.052047 4.853791 16 H 2.146276 3.435687 4.615679 4.852626 4.051231 17 S 2.767018 2.765221 3.901206 4.719927 4.722456 18 O 3.879992 3.879293 5.126622 6.054757 6.056432 19 O 3.247509 3.245761 3.950540 4.523942 4.527524 6 7 8 9 10 6 C 0.000000 7 C 2.469526 0.000000 8 C 3.752688 2.825372 0.000000 9 H 3.916960 4.621299 2.684639 0.000000 10 H 3.396574 5.303962 4.601017 2.494658 0.000000 11 H 2.138002 4.601012 5.303648 4.307965 2.463783 12 H 1.089880 2.684482 4.620442 5.006663 4.307946 13 H 3.446992 1.085843 2.711361 4.961628 6.026548 14 H 4.249083 2.711851 1.085951 3.697776 5.561529 15 H 4.616348 3.886483 1.084076 2.485870 4.779459 16 H 2.714824 1.084024 3.886208 5.554988 5.913951 17 S 3.906283 2.368844 2.367398 4.398066 5.686874 18 O 5.129768 3.102592 3.102674 5.510134 7.033364 19 O 3.957183 3.214253 3.214703 4.442860 5.356853 11 12 13 14 15 11 H 0.000000 12 H 2.494594 0.000000 13 H 5.560994 3.695796 0.000000 14 H 6.025186 4.959262 2.185071 0.000000 15 H 5.915623 5.555960 3.741073 1.795922 0.000000 16 H 4.778559 2.486720 1.796957 3.742014 4.929798 17 S 5.691093 4.406772 2.479564 2.480306 2.967732 18 O 7.036361 5.515965 2.736769 2.738804 3.574983 19 O 5.363054 4.454340 3.677437 3.679381 3.604921 16 17 18 19 16 H 0.000000 17 S 2.969155 0.000000 18 O 3.575052 1.425650 0.000000 19 O 3.602900 1.423875 2.567752 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 0.656711 -0.732144 -0.642482 2 6 0 0.655536 0.727666 -0.646457 3 6 0 1.799695 1.413945 -0.060460 4 6 0 2.851944 0.726663 0.445869 5 6 0 2.854727 -0.721249 0.446748 6 6 0 1.804333 -1.413233 -0.057142 7 6 0 -0.484515 -1.417724 -0.984350 8 6 0 -0.485219 1.407620 -0.997040 9 1 0 1.779951 2.503648 -0.061619 10 1 0 3.717534 1.236521 0.867617 11 1 0 3.723087 -1.227255 0.867437 12 1 0 1.788915 -2.503005 -0.056923 13 1 0 -1.177521 -1.101003 -1.757969 14 1 0 -1.176762 1.084038 -1.769280 15 1 0 -0.602631 2.461015 -0.769457 16 1 0 -0.600348 -2.468724 -0.745416 17 16 0 -1.811402 0.001942 0.370397 18 8 0 -3.125981 -0.002164 -0.181275 19 8 0 -1.422651 0.006468 1.740168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0059023 0.7009223 0.6544676 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 337.7087228199 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006509 -0.000202 -0.000930 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400422970580E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 -0.000110148 -0.000247157 -0.000055254 2 6 0.000469021 -0.000522739 -0.000153429 3 6 0.000066566 0.000004065 0.000076379 4 6 -0.000051175 0.000073080 -0.000024706 5 6 -0.000068793 -0.000092759 -0.000078703 6 6 0.000070808 0.000035319 0.000158920 7 6 0.000184610 0.000127437 0.000132467 8 6 -0.000616744 0.000745938 -0.000031621 9 1 0.000011708 0.000003694 -0.000010187 10 1 0.000004587 -0.000003951 -0.000001807 11 1 -0.000003273 0.000003479 0.000018051 12 1 -0.000004253 -0.000001620 0.000010434 13 1 -0.000004309 0.000004469 0.000044061 14 1 0.000063752 -0.000109717 0.000026115 15 1 -0.000041114 0.000056183 0.000023214 16 1 0.000017448 -0.000004429 -0.000104845 17 16 0.000058807 -0.000144870 -0.000072367 18 8 -0.000037451 0.000034957 0.000008826 19 8 -0.000010048 0.000038621 0.000034454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745938 RMS 0.000174719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707574 RMS 0.000084166 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 --- -0.05503 0.00329 0.00461 0.00723 0.01150 Eigenvalues --- 0.01202 0.01265 0.01607 0.01889 0.02313 Eigenvalues --- 0.02446 0.02654 0.02745 0.02966 0.03001 Eigenvalues --- 0.03360 0.03553 0.03728 0.04169 0.04566 Eigenvalues --- 0.04831 0.05172 0.05309 0.06284 0.10220 Eigenvalues --- 0.10364 0.10819 0.10906 0.11414 0.11532 Eigenvalues --- 0.14994 0.15391 0.16128 0.25692 0.25751 Eigenvalues --- 0.26174 0.26331 0.26992 0.27057 0.27692 Eigenvalues --- 0.28126 0.32522 0.37644 0.39721 0.48235 Eigenvalues --- 0.49944 0.51327 0.52039 0.53504 0.54270 Eigenvalues --- 0.71502 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.58653 -0.57530 0.23371 -0.22095 0.18228 D22 A31 A23 D21 D11 1 -0.17665 0.16086 0.11163 -0.10060 0.09013 RFO step: Lambda0=6.674559030D-10 Lambda=-5.08826633D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232189 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 0.00008 0.00000 0.00007 0.00007 2.75872 R2 2.75378 0.00004 0.00000 -0.00002 -0.00002 2.75376 R3 2.59746 -0.00018 0.00000 -0.00071 -0.00071 2.59675 R4 2.75374 0.00005 0.00000 0.00006 0.00006 2.75379 R5 2.59558 0.00071 0.00000 0.00218 0.00218 2.59776 R6 2.56053 -0.00006 0.00000 -0.00002 -0.00002 2.56051 R7 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R8 2.73616 0.00005 0.00000 -0.00004 -0.00004 2.73612 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56062 -0.00010 0.00000 -0.00013 -0.00013 2.56049 R11 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R12 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R13 2.05195 -0.00002 0.00000 -0.00003 -0.00003 2.05192 R14 2.04851 -0.00002 0.00000 -0.00026 -0.00026 2.04825 R15 4.47647 0.00002 0.00000 0.00276 0.00276 4.47923 R16 2.05215 -0.00003 0.00000 -0.00015 -0.00015 2.05200 R17 2.04861 0.00006 0.00000 -0.00007 -0.00007 2.04854 R18 4.47373 0.00005 0.00000 -0.00289 -0.00289 4.47085 R19 2.69409 0.00003 0.00000 0.00005 0.00005 2.69414 R20 2.69073 0.00003 0.00000 0.00007 0.00007 2.69080 A1 2.05908 -0.00001 0.00000 0.00015 0.00015 2.05923 A2 2.09143 0.00001 0.00000 -0.00029 -0.00029 2.09114 A3 2.11841 0.00000 0.00000 0.00020 0.00020 2.11861 A4 2.05921 -0.00002 0.00000 -0.00023 -0.00023 2.05898 A5 2.09025 0.00004 0.00000 0.00149 0.00149 2.09174 A6 2.11953 -0.00003 0.00000 -0.00151 -0.00151 2.11802 A7 2.11898 -0.00001 0.00000 0.00009 0.00009 2.11907 A8 2.04454 0.00001 0.00000 -0.00003 -0.00003 2.04452 A9 2.11954 0.00000 0.00000 -0.00006 -0.00006 2.11947 A10 2.10476 0.00002 0.00000 0.00003 0.00003 2.10479 A11 2.12263 0.00000 0.00000 0.00015 0.00015 2.12278 A12 2.05579 -0.00001 0.00000 -0.00019 -0.00019 2.05560 A13 2.10478 0.00002 0.00000 -0.00003 -0.00003 2.10475 A14 2.05578 -0.00002 0.00000 -0.00016 -0.00016 2.05562 A15 2.12262 0.00000 0.00000 0.00019 0.00019 2.12281 A16 2.11902 0.00000 0.00000 -0.00003 -0.00003 2.11899 A17 2.04460 0.00000 0.00000 -0.00016 -0.00016 2.04444 A18 2.11943 0.00000 0.00000 0.00019 0.00019 2.11962 A19 2.16713 0.00005 0.00000 -0.00050 -0.00050 2.16663 A20 2.11470 -0.00005 0.00000 0.00097 0.00097 2.11568 A21 1.59470 0.00005 0.00000 -0.00135 -0.00135 1.59335 A22 1.95157 -0.00001 0.00000 -0.00005 -0.00005 1.95152 A23 1.44563 -0.00004 0.00000 -0.00116 -0.00116 1.44447 A24 1.97702 0.00004 0.00000 0.00115 0.00115 1.97817 A25 2.16867 -0.00014 0.00000 -0.00209 -0.00209 2.16659 A26 2.11461 0.00014 0.00000 0.00033 0.00033 2.11494 A27 1.59468 -0.00016 0.00000 0.00006 0.00006 1.59474 A28 1.94965 0.00003 0.00000 0.00173 0.00173 1.95137 A29 1.44758 0.00000 0.00000 -0.00062 -0.00062 1.44696 A30 1.97690 0.00007 0.00000 0.00012 0.00012 1.97702 A31 1.27837 0.00012 0.00000 0.00099 0.00099 1.27936 A32 1.86865 0.00004 0.00000 -0.00031 -0.00031 1.86834 A33 1.98138 -0.00005 0.00000 0.00050 0.00050 1.98188 A34 1.86998 -0.00007 0.00000 0.00052 0.00052 1.87049 A35 1.98322 0.00001 0.00000 -0.00151 -0.00151 1.98171 A36 2.24467 0.00000 0.00000 0.00018 0.00018 2.24485 D1 -0.00387 0.00002 0.00000 0.00307 0.00307 -0.00079 D2 -2.96784 0.00006 0.00000 0.00473 0.00473 -2.96311 D3 2.95959 0.00000 0.00000 0.00346 0.00346 2.96304 D4 -0.00439 0.00004 0.00000 0.00512 0.00512 0.00073 D5 -0.02221 -0.00003 0.00000 -0.00251 -0.00251 -0.02472 D6 3.13650 -0.00002 0.00000 -0.00215 -0.00215 3.13435 D7 -2.98277 -0.00001 0.00000 -0.00284 -0.00284 -2.98561 D8 0.17594 0.00000 0.00000 -0.00249 -0.00249 0.17346 D9 0.64516 0.00000 0.00000 -0.00436 -0.00436 0.64081 D10 -2.85784 -0.00005 0.00000 -0.00287 -0.00287 -2.86071 D11 -0.79052 0.00002 0.00000 -0.00207 -0.00207 -0.79259 D12 -2.68077 -0.00003 0.00000 -0.00397 -0.00397 -2.68473 D13 0.09941 -0.00007 0.00000 -0.00247 -0.00247 0.09694 D14 2.16673 -0.00001 0.00000 -0.00168 -0.00167 2.16506 D15 0.02742 0.00000 0.00000 -0.00169 -0.00169 0.02573 D16 -3.13105 0.00000 0.00000 -0.00146 -0.00146 -3.13250 D17 2.98826 -0.00003 0.00000 -0.00306 -0.00306 2.98520 D18 -0.17020 -0.00004 0.00000 -0.00282 -0.00282 -0.17303 D19 -0.64132 0.00002 0.00000 -0.00242 -0.00242 -0.64374 D20 2.86373 -0.00006 0.00000 -0.00268 -0.00268 2.86105 D21 0.79661 -0.00008 0.00000 -0.00299 -0.00299 0.79362 D22 2.68418 0.00006 0.00000 -0.00085 -0.00085 2.68333 D23 -0.09395 -0.00002 0.00000 -0.00111 -0.00111 -0.09506 D24 -2.16107 -0.00003 0.00000 -0.00142 -0.00142 -2.16249 D25 -0.02535 -0.00002 0.00000 -0.00042 -0.00042 -0.02577 D26 3.12100 0.00000 0.00000 -0.00013 -0.00013 3.12087 D27 3.13384 -0.00001 0.00000 -0.00067 -0.00066 3.13318 D28 -0.00300 0.00000 0.00000 -0.00037 -0.00037 -0.00337 D29 -0.00153 0.00001 0.00000 0.00110 0.00110 -0.00043 D30 -3.13895 0.00002 0.00000 0.00140 0.00140 -3.13755 D31 3.13548 -0.00001 0.00000 0.00082 0.00082 3.13631 D32 -0.00194 0.00001 0.00000 0.00112 0.00112 -0.00081 D33 0.02557 0.00002 0.00000 0.00042 0.00042 0.02598 D34 -3.13388 0.00001 0.00000 0.00004 0.00004 -3.13384 D35 -3.12036 0.00000 0.00000 0.00011 0.00011 -3.12026 D36 0.00338 -0.00001 0.00000 -0.00027 -0.00027 0.00311 D37 0.87894 0.00009 0.00000 0.00093 0.00093 0.87987 D38 2.68136 0.00004 0.00000 0.00180 0.00180 2.68317 D39 -1.02339 0.00003 0.00000 0.00233 0.00233 -1.02106 D40 -1.29011 0.00005 0.00000 0.00119 0.00118 -1.28892 D41 0.51232 -0.00001 0.00000 0.00205 0.00205 0.51437 D42 3.09075 -0.00001 0.00000 0.00258 0.00258 3.09333 D43 3.06084 0.00007 0.00000 0.00169 0.00169 3.06253 D44 -1.41992 0.00002 0.00000 0.00256 0.00256 -1.41736 D45 1.15851 0.00001 0.00000 0.00308 0.00308 1.16159 D46 -0.88120 0.00014 0.00000 0.00197 0.00197 -0.87923 D47 -2.68189 0.00005 0.00000 0.00218 0.00218 -2.67971 D48 1.01878 0.00012 0.00000 0.00314 0.00314 1.02192 D49 1.28929 0.00001 0.00000 -0.00011 -0.00011 1.28918 D50 -0.51140 -0.00008 0.00000 0.00010 0.00010 -0.51129 D51 -3.09391 0.00000 0.00000 0.00106 0.00106 -3.09285 D52 -3.06294 0.00004 0.00000 0.00152 0.00152 -3.06142 D53 1.41955 -0.00005 0.00000 0.00173 0.00173 1.42129 D54 -1.16296 0.00003 0.00000 0.00268 0.00268 -1.16028 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009600 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-2.543077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973828 -0.222429 -0.459061 2 6 0 -1.960623 1.236841 -0.419957 3 6 0 -0.773620 1.895660 0.109705 4 6 0 0.301679 1.184763 0.527180 5 6 0 0.288809 -0.262533 0.487645 6 6 0 -0.798957 -0.930311 0.032966 7 6 0 -3.140715 -0.887557 -0.749304 8 6 0 -3.115391 1.938511 -0.672742 9 1 0 -0.781715 2.985078 0.140724 10 1 0 1.198245 1.674411 0.905994 11 1 0 1.176638 -0.787987 0.838000 12 1 0 -0.826382 -2.019459 0.003833 13 1 0 -3.878503 -0.539439 -1.465896 14 1 0 -3.858462 1.644548 -1.407966 15 1 0 -3.206400 2.984864 -0.404400 16 1 0 -3.252388 -1.944683 -0.537588 17 16 0 -4.363685 0.501174 0.731954 18 8 0 -5.711159 0.524047 0.266828 19 8 0 -3.886978 0.461648 2.073114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459853 0.000000 3 C 2.500059 1.457245 0.000000 4 C 2.851454 2.453118 1.354964 0.000000 5 C 2.453035 2.851632 2.435034 1.447893 0.000000 6 C 1.457226 2.500230 2.827127 2.434992 1.354952 7 C 1.374141 2.452376 3.753310 4.215922 3.698963 8 C 2.453260 1.374675 2.469403 3.699232 4.216594 9 H 3.474043 2.181862 1.089889 2.136404 3.437055 10 H 3.939977 3.453702 2.138054 1.089535 2.180331 11 H 3.453644 3.940150 3.396451 2.180345 1.089537 12 H 2.181793 3.474131 3.916906 3.437070 2.136472 13 H 2.177614 2.815568 4.248827 4.941573 4.610801 14 H 2.817422 2.178113 3.447119 4.611178 4.942686 15 H 3.436416 2.146576 2.714607 4.051522 4.853640 16 H 2.146402 3.435780 4.616440 4.853715 4.052259 17 S 2.766503 2.764564 3.901328 4.719624 4.721084 18 O 3.879663 3.878952 5.126919 6.054630 6.055335 19 O 3.246539 3.244560 3.950236 4.523014 4.524969 6 7 8 9 10 6 C 0.000000 7 C 2.469333 0.000000 8 C 3.754202 2.827218 0.000000 9 H 3.916910 4.621075 2.683855 0.000000 10 H 3.396406 5.303797 4.601045 2.494739 0.000000 11 H 2.138063 4.600976 5.304493 4.307825 2.463431 12 H 1.089882 2.684130 4.621995 5.006608 4.307863 13 H 3.447168 1.085827 2.711396 4.959188 6.024978 14 H 4.250500 2.713033 1.085874 3.696192 5.561077 15 H 4.616890 3.888305 1.084041 2.485209 4.778632 16 H 2.715475 1.083887 3.887959 5.555797 5.915226 17 S 3.904487 2.370307 2.365871 4.398846 5.686989 18 O 5.128311 3.103600 3.101856 5.511079 7.033614 19 O 3.954191 3.216101 3.211883 4.443477 5.356534 11 12 13 14 15 11 H 0.000000 12 H 2.494884 0.000000 13 H 5.560950 3.696756 0.000000 14 H 6.026094 4.961011 2.184847 0.000000 15 H 5.915149 5.556473 3.741552 1.796879 0.000000 16 H 4.779797 2.486811 1.796798 3.742654 4.931561 17 S 5.689320 4.404119 2.479682 2.478268 2.966366 18 O 7.034871 5.513586 2.737145 2.737324 3.574911 19 O 5.359785 4.450287 3.677885 3.676680 3.601094 16 17 18 19 16 H 0.000000 17 S 2.971352 0.000000 18 O 3.575929 1.425675 0.000000 19 O 3.606785 1.423911 2.567917 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 0.656518 -0.732310 -0.642835 2 6 0 0.655103 0.727536 -0.646763 3 6 0 1.800082 1.413703 -0.062159 4 6 0 2.852144 0.726378 0.444475 5 6 0 2.853821 -0.721510 0.447635 6 6 0 1.803121 -1.413415 -0.055548 7 6 0 -0.483737 -1.417536 -0.987141 8 6 0 -0.486779 1.409672 -0.993934 9 1 0 1.780994 2.503422 -0.064420 10 1 0 3.718402 1.236060 0.865079 11 1 0 3.721591 -1.227364 0.869746 12 1 0 1.786641 -2.503171 -0.053688 13 1 0 -1.176754 -1.098175 -1.759641 14 1 0 -1.178556 1.086662 -1.766094 15 1 0 -0.603518 2.462483 -0.763485 16 1 0 -0.600046 -2.469062 -0.751394 17 16 0 -1.810913 0.001626 0.370407 18 8 0 -3.125817 -0.002914 -0.180552 19 8 0 -1.421158 0.006416 1.739928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055680 0.7011730 0.6546057 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 337.7161936293 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000080 0.000007 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400253649923E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 -0.000038510 0.000092709 -0.000111836 2 6 -0.000161030 0.000206945 -0.000053852 3 6 0.000025812 -0.000014461 0.000062098 4 6 -0.000021870 0.000073018 -0.000007528 5 6 -0.000021733 -0.000075422 -0.000039414 6 6 0.000080993 0.000002172 0.000052141 7 6 -0.000105591 0.000109030 0.000082870 8 6 0.000261431 -0.000229320 0.000076422 9 1 0.000016678 0.000002943 -0.000014464 10 1 -0.000003989 0.000012517 -0.000004890 11 1 -0.000011619 -0.000012114 0.000011912 12 1 0.000007099 -0.000004332 0.000017327 13 1 -0.000024361 -0.000043748 -0.000018065 14 1 0.000005806 0.000019583 -0.000039643 15 1 0.000004985 -0.000017809 -0.000030460 16 1 0.000015821 -0.000036473 -0.000036121 17 16 0.000021079 -0.000148069 0.000014749 18 8 -0.000012723 0.000039739 0.000023197 19 8 -0.000038279 0.000023092 0.000015555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261431 RMS 0.000074467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281457 RMS 0.000038399 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 --- -0.05454 0.00153 0.00596 0.00749 0.01149 Eigenvalues --- 0.01200 0.01266 0.01624 0.01912 0.02301 Eigenvalues --- 0.02350 0.02660 0.02747 0.02960 0.02965 Eigenvalues --- 0.03263 0.03617 0.03778 0.04212 0.04585 Eigenvalues --- 0.04819 0.05161 0.05288 0.06303 0.10271 Eigenvalues --- 0.10477 0.10906 0.11028 0.11415 0.11579 Eigenvalues --- 0.14999 0.15397 0.16140 0.25696 0.25761 Eigenvalues --- 0.26182 0.26335 0.26993 0.27099 0.27697 Eigenvalues --- 0.28126 0.32693 0.37937 0.40042 0.48344 Eigenvalues --- 0.49944 0.51329 0.52151 0.53540 0.54276 Eigenvalues --- 0.71547 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.59001 -0.56773 0.25090 -0.20797 0.19209 D22 A31 A23 D21 D11 1 -0.16368 0.16156 0.11925 -0.09629 0.09561 RFO step: Lambda0=2.387079857D-08 Lambda=-1.33706171D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105467 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00003 0.00000 -0.00008 -0.00008 2.75865 R2 2.75376 0.00007 0.00000 0.00011 0.00011 2.75386 R3 2.59675 0.00005 0.00000 0.00034 0.00034 2.59709 R4 2.75379 0.00003 0.00000 0.00010 0.00010 2.75389 R5 2.59776 -0.00028 0.00000 -0.00076 -0.00076 2.59699 R6 2.56051 -0.00004 0.00000 -0.00009 -0.00009 2.56042 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73612 0.00006 0.00000 0.00013 0.00013 2.73625 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56049 -0.00004 0.00000 -0.00006 -0.00006 2.56043 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R13 2.05192 0.00001 0.00000 0.00016 0.00016 2.05207 R14 2.04825 0.00003 0.00000 0.00019 0.00019 2.04844 R15 4.47923 -0.00005 0.00000 -0.00402 -0.00402 4.47521 R16 2.05200 0.00002 0.00000 0.00002 0.00002 2.05203 R17 2.04854 -0.00003 0.00000 -0.00005 -0.00005 2.04849 R18 4.47085 0.00008 0.00000 0.00379 0.00379 4.47464 R19 2.69414 0.00001 0.00000 0.00004 0.00004 2.69417 R20 2.69080 0.00000 0.00000 0.00001 0.00001 2.69081 A1 2.05923 -0.00002 0.00000 -0.00010 -0.00010 2.05913 A2 2.09114 0.00001 0.00000 0.00003 0.00003 2.09117 A3 2.11861 0.00001 0.00000 -0.00009 -0.00009 2.11852 A4 2.05898 0.00002 0.00000 0.00010 0.00010 2.05908 A5 2.09174 -0.00005 0.00000 -0.00058 -0.00058 2.09116 A6 2.11802 0.00003 0.00000 0.00050 0.00050 2.11853 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11906 A8 2.04452 0.00001 0.00000 0.00002 0.00002 2.04453 A9 2.11947 -0.00001 0.00000 -0.00001 -0.00001 2.11947 A10 2.10479 0.00000 0.00000 -0.00004 -0.00004 2.10476 A11 2.12278 -0.00001 0.00000 -0.00006 -0.00006 2.12272 A12 2.05560 0.00002 0.00000 0.00010 0.00010 2.05570 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05562 0.00001 0.00000 0.00008 0.00008 2.05570 A15 2.12281 -0.00001 0.00000 -0.00009 -0.00009 2.12272 A16 2.11899 0.00000 0.00000 0.00005 0.00005 2.11904 A17 2.04444 0.00001 0.00000 0.00009 0.00009 2.04453 A18 2.11962 -0.00002 0.00000 -0.00013 -0.00013 2.11949 A19 2.16663 0.00000 0.00000 0.00013 0.00013 2.16676 A20 2.11568 0.00001 0.00000 -0.00022 -0.00022 2.11545 A21 1.59335 0.00001 0.00000 0.00091 0.00091 1.59426 A22 1.95152 -0.00002 0.00000 -0.00063 -0.00063 1.95088 A23 1.44447 0.00003 0.00000 0.00147 0.00147 1.44593 A24 1.97817 0.00000 0.00000 -0.00021 -0.00021 1.97796 A25 2.16659 0.00003 0.00000 0.00048 0.00048 2.16707 A26 2.11494 -0.00005 0.00000 0.00008 0.00008 2.11502 A27 1.59474 0.00008 0.00000 -0.00026 -0.00026 1.59448 A28 1.95137 0.00000 0.00000 -0.00045 -0.00045 1.95092 A29 1.44696 0.00000 0.00000 -0.00064 -0.00064 1.44632 A30 1.97702 -0.00002 0.00000 0.00070 0.00070 1.97772 A31 1.27936 -0.00007 0.00000 -0.00038 -0.00038 1.27898 A32 1.86834 0.00001 0.00000 0.00004 0.00004 1.86838 A33 1.98188 0.00007 0.00000 0.00045 0.00045 1.98233 A34 1.87049 0.00003 0.00000 0.00015 0.00015 1.87064 A35 1.98171 0.00000 0.00000 0.00025 0.00025 1.98196 A36 2.24485 -0.00004 0.00000 -0.00044 -0.00044 2.24441 D1 -0.00079 0.00000 0.00000 0.00074 0.00074 -0.00005 D2 -2.96311 -0.00001 0.00000 0.00054 0.00054 -2.96257 D3 2.96304 -0.00001 0.00000 -0.00026 -0.00026 2.96278 D4 0.00073 -0.00001 0.00000 -0.00046 -0.00046 0.00026 D5 -0.02472 0.00000 0.00000 -0.00046 -0.00046 -0.02517 D6 3.13435 -0.00001 0.00000 -0.00074 -0.00074 3.13361 D7 -2.98561 0.00000 0.00000 0.00055 0.00055 -2.98506 D8 0.17346 0.00000 0.00000 0.00027 0.00027 0.17372 D9 0.64081 0.00001 0.00000 0.00163 0.00163 0.64244 D10 -2.86071 -0.00004 0.00000 -0.00106 -0.00106 -2.86177 D11 -0.79259 -0.00003 0.00000 -0.00076 -0.00076 -0.79335 D12 -2.68473 0.00000 0.00000 0.00059 0.00059 -2.68414 D13 0.09694 -0.00005 0.00000 -0.00210 -0.00210 0.09483 D14 2.16506 -0.00004 0.00000 -0.00180 -0.00180 2.16326 D15 0.02573 0.00001 0.00000 -0.00057 -0.00057 0.02515 D16 -3.13250 -0.00001 0.00000 -0.00093 -0.00093 -3.13343 D17 2.98520 0.00000 0.00000 -0.00049 -0.00049 2.98472 D18 -0.17303 -0.00001 0.00000 -0.00084 -0.00084 -0.17387 D19 -0.64374 -0.00003 0.00000 0.00051 0.00051 -0.64323 D20 2.86105 0.00002 0.00000 0.00024 0.00024 2.86128 D21 0.79362 0.00001 0.00000 -0.00047 -0.00047 0.79315 D22 2.68333 -0.00004 0.00000 0.00035 0.00035 2.68368 D23 -0.09506 0.00002 0.00000 0.00007 0.00007 -0.09499 D24 -2.16249 0.00001 0.00000 -0.00063 -0.00063 -2.16312 D25 -0.02577 -0.00001 0.00000 0.00008 0.00008 -0.02569 D26 3.12087 0.00000 0.00000 0.00004 0.00004 3.12090 D27 3.13318 0.00001 0.00000 0.00045 0.00045 3.13363 D28 -0.00337 0.00001 0.00000 0.00040 0.00040 -0.00297 D29 -0.00043 0.00000 0.00000 0.00024 0.00024 -0.00019 D30 -3.13755 0.00001 0.00000 0.00059 0.00059 -3.13696 D31 3.13631 0.00000 0.00000 0.00028 0.00028 3.13659 D32 -0.00081 0.00001 0.00000 0.00063 0.00063 -0.00018 D33 0.02598 0.00000 0.00000 -0.00004 -0.00004 0.02595 D34 -3.13384 0.00001 0.00000 0.00026 0.00026 -3.13358 D35 -3.12026 -0.00001 0.00000 -0.00040 -0.00040 -3.12065 D36 0.00311 0.00000 0.00000 -0.00010 -0.00010 0.00301 D37 0.87987 -0.00004 0.00000 -0.00011 -0.00011 0.87977 D38 2.68317 -0.00003 0.00000 -0.00005 -0.00005 2.68312 D39 -1.02106 -0.00001 0.00000 -0.00017 -0.00017 -1.02123 D40 -1.28892 -0.00004 0.00000 -0.00002 -0.00002 -1.28894 D41 0.51437 -0.00003 0.00000 0.00004 0.00004 0.51441 D42 3.09333 0.00000 0.00000 -0.00009 -0.00009 3.09324 D43 3.06253 -0.00003 0.00000 0.00007 0.00007 3.06259 D44 -1.41736 -0.00002 0.00000 0.00013 0.00013 -1.41724 D45 1.16159 0.00001 0.00000 0.00000 0.00000 1.16160 D46 -0.87923 -0.00006 0.00000 -0.00048 -0.00048 -0.87971 D47 -2.67971 -0.00004 0.00000 -0.00039 -0.00039 -2.68010 D48 1.02192 -0.00001 0.00000 -0.00016 -0.00016 1.02175 D49 1.28918 -0.00003 0.00000 0.00008 0.00008 1.28926 D50 -0.51129 -0.00002 0.00000 0.00017 0.00017 -0.51113 D51 -3.09285 0.00002 0.00000 0.00039 0.00039 -3.09246 D52 -3.06142 -0.00004 0.00000 -0.00066 -0.00066 -3.06209 D53 1.42129 -0.00002 0.00000 -0.00057 -0.00057 1.42072 D54 -1.16028 0.00001 0.00000 -0.00034 -0.00034 -1.16062 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004798 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-6.566149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973981 -0.221624 -0.459348 2 6 0 -1.960230 1.237600 -0.420247 3 6 0 -0.772885 1.896135 0.109141 4 6 0 0.302008 1.184933 0.526994 5 6 0 0.288405 -0.262443 0.488067 6 6 0 -0.799528 -0.929854 0.033341 7 6 0 -3.141383 -0.886456 -0.749059 8 6 0 -3.114795 1.938810 -0.673038 9 1 0 -0.780297 2.985583 0.139301 10 1 0 1.198762 1.674380 0.905613 11 1 0 1.175687 -0.788284 0.839217 12 1 0 -0.827452 -2.019016 0.004946 13 1 0 -3.878853 -0.538921 -1.466384 14 1 0 -3.858335 1.644775 -1.407778 15 1 0 -3.206001 2.985212 -0.405069 16 1 0 -3.252743 -1.943866 -0.538072 17 16 0 -4.363562 0.499217 0.732309 18 8 0 -5.711192 0.521858 0.267562 19 8 0 -3.887061 0.459109 2.073531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459813 0.000000 3 C 2.500143 1.457295 0.000000 4 C 2.851561 2.453113 1.354918 0.000000 5 C 2.453090 2.851583 2.435032 1.447963 0.000000 6 C 1.457282 2.500166 2.827131 2.435036 1.354922 7 C 1.374322 2.452520 3.753545 4.216148 3.699097 8 C 2.452468 1.374270 2.469447 3.699047 4.216095 9 H 3.474110 2.181922 1.089891 2.136359 3.437068 10 H 3.940083 3.453682 2.137974 1.089532 2.180454 11 H 3.453662 3.940106 3.396475 2.180455 1.089533 12 H 2.181906 3.474122 3.916917 3.437078 2.136374 13 H 2.177920 2.816299 4.249566 4.942148 4.611113 14 H 2.816692 2.178028 3.447350 4.611209 4.942384 15 H 3.435785 2.146234 2.714876 4.051650 4.853435 16 H 2.146520 3.436015 4.616729 4.853865 4.052144 17 S 2.765820 2.765791 3.902907 4.720159 4.720231 18 O 3.879163 3.880087 5.128412 6.055207 6.054660 19 O 3.246344 3.246176 3.952463 4.524035 4.524251 6 7 8 9 10 6 C 0.000000 7 C 2.469477 0.000000 8 C 3.753488 2.826414 0.000000 9 H 3.916918 4.621320 2.684308 0.000000 10 H 3.396478 5.304025 4.600961 2.494627 0.000000 11 H 2.137978 4.601016 5.303979 4.307880 2.463667 12 H 1.089890 2.684305 4.621255 5.006625 4.307891 13 H 3.447354 1.085909 2.711518 4.959980 6.025550 14 H 4.249922 2.712022 1.085886 3.696692 5.561194 15 H 4.616390 3.887457 1.084012 2.486036 4.778922 16 H 2.715326 1.083989 3.887470 5.556194 5.915389 17 S 3.902965 2.368177 2.367878 4.401529 5.687749 18 O 5.127062 3.101739 3.103829 5.513630 7.034407 19 O 3.952778 3.214591 3.213963 4.447055 5.357846 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561146 3.696829 0.000000 14 H 6.025789 4.960384 2.184578 0.000000 15 H 5.914956 5.555889 3.741475 1.796590 0.000000 16 H 4.779465 2.486474 1.796566 3.741855 4.931094 17 S 5.687914 4.401663 2.479300 2.479422 2.968796 18 O 7.033659 5.511436 2.736656 2.738756 3.577223 19 O 5.358258 4.447624 3.677925 3.677791 3.603956 16 17 18 19 16 H 0.000000 17 S 2.969250 0.000000 18 O 3.573908 1.425696 0.000000 19 O 3.605153 1.423917 2.567667 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 0.655843 -0.730141 -0.644838 2 6 0 0.656164 0.729672 -0.645468 3 6 0 1.801986 1.413306 -0.059426 4 6 0 2.852993 0.723695 0.446167 5 6 0 2.852721 -0.724268 0.446651 6 6 0 1.801357 -1.413825 -0.058282 7 6 0 -0.485474 -1.413360 -0.990334 8 6 0 -0.484910 1.413054 -0.991241 9 1 0 1.784521 2.503057 -0.060066 10 1 0 3.719812 1.231525 0.867846 11 1 0 3.719428 -1.232142 0.868511 12 1 0 1.783444 -2.503567 -0.058159 13 1 0 -1.177761 -1.092306 -1.762903 14 1 0 -1.177346 1.092272 -1.763757 15 1 0 -0.600993 2.465478 -0.758839 16 1 0 -0.602309 -2.465616 -0.757654 17 16 0 -1.810867 0.000799 0.370457 18 8 0 -3.125880 -0.001660 -0.180308 19 8 0 -1.421494 0.001625 1.740102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054265 0.7011227 0.6546268 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 337.7134185613 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001254 0.000023 0.000270 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400184898342E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 -0.000043669 -0.000054923 -0.000043605 2 6 0.000021104 -0.000007905 -0.000008216 3 6 -0.000001340 0.000004920 0.000026955 4 6 0.000000186 0.000014424 -0.000009272 5 6 -0.000006824 -0.000016499 -0.000001606 6 6 0.000014585 -0.000004499 0.000013167 7 6 0.000023232 0.000051466 0.000011633 8 6 -0.000028807 0.000040273 -0.000001083 9 1 0.000000105 0.000000596 -0.000001263 10 1 0.000001865 0.000000069 -0.000002482 11 1 0.000000000 -0.000000312 0.000002384 12 1 -0.000000734 -0.000001172 0.000002123 13 1 0.000003774 -0.000011234 0.000002606 14 1 0.000005291 -0.000013069 0.000005970 15 1 -0.000005573 0.000008027 -0.000008390 16 1 0.000014008 0.000005033 0.000004884 17 16 0.000020829 -0.000057554 -0.000013820 18 8 -0.000007020 0.000032962 0.000005237 19 8 -0.000011014 0.000009396 0.000014779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057554 RMS 0.000019329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053754 RMS 0.000008969 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 --- -0.05235 0.00313 0.00585 0.00768 0.01134 Eigenvalues --- 0.01203 0.01260 0.01604 0.01919 0.02171 Eigenvalues --- 0.02310 0.02654 0.02745 0.02919 0.02969 Eigenvalues --- 0.03244 0.03620 0.03822 0.04065 0.04571 Eigenvalues --- 0.04693 0.05154 0.05271 0.06175 0.10293 Eigenvalues --- 0.10525 0.10906 0.11071 0.11415 0.11604 Eigenvalues --- 0.15002 0.15400 0.16149 0.25697 0.25765 Eigenvalues --- 0.26186 0.26338 0.26993 0.27116 0.27700 Eigenvalues --- 0.28126 0.32843 0.38098 0.40284 0.48431 Eigenvalues --- 0.49945 0.51330 0.52213 0.53565 0.54279 Eigenvalues --- 0.71588 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.57967 -0.57815 0.25067 -0.21227 0.19146 D22 A31 A23 D11 D21 1 -0.16834 0.15962 0.11749 0.09900 -0.09248 RFO step: Lambda0=4.596017490D-10 Lambda=-1.70409366D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044330 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 0.00002 0.00000 0.00006 0.00006 2.75871 R2 2.75386 0.00001 0.00000 0.00004 0.00004 2.75390 R3 2.59709 -0.00005 0.00000 -0.00017 -0.00017 2.59693 R4 2.75389 0.00001 0.00000 0.00005 0.00005 2.75394 R5 2.59699 0.00003 0.00000 0.00012 0.00012 2.59711 R6 2.56042 0.00000 0.00000 -0.00003 -0.00003 2.56039 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73625 0.00002 0.00000 0.00005 0.00005 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 0.00000 0.00000 -0.00004 -0.00004 2.56039 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05207 -0.00001 0.00000 0.00000 0.00000 2.05207 R14 2.04844 -0.00001 0.00000 0.00008 0.00008 2.04852 R15 4.47521 0.00000 0.00000 -0.00171 -0.00171 4.47349 R16 2.05203 0.00000 0.00000 -0.00005 -0.00005 2.05197 R17 2.04849 0.00001 0.00000 -0.00004 -0.00004 2.04845 R18 4.47464 0.00001 0.00000 0.00139 0.00139 4.47603 R19 2.69417 0.00001 0.00000 0.00003 0.00003 2.69421 R20 2.69081 0.00001 0.00000 0.00003 0.00003 2.69084 A1 2.05913 0.00000 0.00000 0.00001 0.00001 2.05913 A2 2.09117 0.00000 0.00000 -0.00017 -0.00017 2.09100 A3 2.11852 0.00000 0.00000 0.00012 0.00012 2.11864 A4 2.05908 0.00000 0.00000 -0.00002 -0.00002 2.05905 A5 2.09116 0.00000 0.00000 0.00008 0.00008 2.09124 A6 2.11853 0.00000 0.00000 -0.00006 -0.00006 2.11847 A7 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11947 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12272 0.00000 0.00000 0.00000 0.00000 2.12272 A12 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05570 0.00000 0.00000 -0.00001 -0.00001 2.05569 A15 2.12272 0.00000 0.00000 0.00000 0.00000 2.12272 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11903 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16676 0.00001 0.00000 0.00035 0.00035 2.16711 A20 2.11545 -0.00001 0.00000 -0.00040 -0.00040 2.11506 A21 1.59426 0.00001 0.00000 0.00045 0.00045 1.59471 A22 1.95088 0.00000 0.00000 -0.00022 -0.00022 1.95067 A23 1.44593 0.00000 0.00000 0.00055 0.00055 1.44648 A24 1.97796 0.00000 0.00000 -0.00013 -0.00013 1.97783 A25 2.16707 -0.00001 0.00000 -0.00027 -0.00027 2.16679 A26 2.11502 0.00001 0.00000 0.00034 0.00034 2.11536 A27 1.59448 -0.00001 0.00000 -0.00052 -0.00052 1.59396 A28 1.95092 0.00000 0.00000 0.00012 0.00012 1.95104 A29 1.44632 0.00000 0.00000 -0.00063 -0.00063 1.44569 A30 1.97772 0.00000 0.00000 0.00055 0.00055 1.97827 A31 1.27898 0.00000 0.00000 0.00001 0.00001 1.27899 A32 1.86838 0.00001 0.00000 0.00048 0.00048 1.86886 A33 1.98233 0.00001 0.00000 -0.00024 -0.00024 1.98209 A34 1.87064 -0.00001 0.00000 -0.00060 -0.00060 1.87005 A35 1.98196 0.00001 0.00000 0.00055 0.00055 1.98251 A36 2.24441 -0.00001 0.00000 -0.00013 -0.00013 2.24428 D1 -0.00005 0.00000 0.00000 -0.00047 -0.00047 -0.00052 D2 -2.96257 0.00000 0.00000 -0.00044 -0.00044 -2.96300 D3 2.96278 0.00000 0.00000 -0.00074 -0.00074 2.96204 D4 0.00026 0.00000 0.00000 -0.00070 -0.00070 -0.00044 D5 -0.02517 0.00000 0.00000 0.00025 0.00025 -0.02492 D6 3.13361 0.00000 0.00000 0.00021 0.00021 3.13382 D7 -2.98506 0.00000 0.00000 0.00056 0.00056 -2.98450 D8 0.17372 0.00000 0.00000 0.00052 0.00052 0.17424 D9 0.64244 0.00001 0.00000 0.00098 0.00098 0.64341 D10 -2.86177 0.00000 0.00000 0.00000 0.00000 -2.86177 D11 -0.79335 0.00000 0.00000 0.00003 0.00003 -0.79332 D12 -2.68414 0.00000 0.00000 0.00069 0.00069 -2.68346 D13 0.09483 -0.00001 0.00000 -0.00029 -0.00029 0.09455 D14 2.16326 -0.00001 0.00000 -0.00026 -0.00027 2.16299 D15 0.02515 0.00000 0.00000 0.00047 0.00047 0.02562 D16 -3.13343 0.00000 0.00000 0.00034 0.00034 -3.13309 D17 2.98472 0.00000 0.00000 0.00045 0.00045 2.98516 D18 -0.17387 0.00000 0.00000 0.00032 0.00032 -0.17355 D19 -0.64323 0.00001 0.00000 0.00122 0.00122 -0.64201 D20 2.86128 0.00000 0.00000 0.00055 0.00055 2.86183 D21 0.79315 0.00000 0.00000 0.00012 0.00012 0.79327 D22 2.68368 0.00001 0.00000 0.00126 0.00126 2.68494 D23 -0.09499 0.00001 0.00000 0.00058 0.00058 -0.09441 D24 -2.16312 0.00000 0.00000 0.00016 0.00016 -2.16297 D25 -0.02569 -0.00001 0.00000 -0.00022 -0.00022 -0.02591 D26 3.12090 0.00000 0.00000 -0.00015 -0.00015 3.12076 D27 3.13363 0.00000 0.00000 -0.00008 -0.00008 3.13354 D28 -0.00297 0.00000 0.00000 -0.00002 -0.00002 -0.00298 D29 -0.00019 0.00000 0.00000 -0.00003 -0.00003 -0.00022 D30 -3.13696 0.00000 0.00000 -0.00005 -0.00005 -3.13701 D31 3.13659 0.00000 0.00000 -0.00010 -0.00010 3.13649 D32 -0.00018 0.00000 0.00000 -0.00011 -0.00011 -0.00030 D33 0.02595 0.00000 0.00000 0.00001 0.00001 0.02595 D34 -3.13358 0.00000 0.00000 0.00005 0.00005 -3.13353 D35 -3.12065 0.00000 0.00000 0.00003 0.00003 -3.12063 D36 0.00301 0.00000 0.00000 0.00007 0.00007 0.00308 D37 0.87977 0.00001 0.00000 0.00007 0.00007 0.87984 D38 2.68312 -0.00001 0.00000 -0.00068 -0.00068 2.68244 D39 -1.02123 0.00000 0.00000 -0.00058 -0.00058 -1.02181 D40 -1.28894 0.00000 0.00000 -0.00019 -0.00019 -1.28913 D41 0.51441 -0.00001 0.00000 -0.00094 -0.00094 0.51347 D42 3.09324 0.00000 0.00000 -0.00084 -0.00084 3.09241 D43 3.06259 0.00000 0.00000 -0.00018 -0.00018 3.06242 D44 -1.41724 -0.00002 0.00000 -0.00093 -0.00093 -1.41816 D45 1.16160 0.00000 0.00000 -0.00083 -0.00083 1.16077 D46 -0.87971 0.00001 0.00000 -0.00012 -0.00012 -0.87983 D47 -2.68010 -0.00001 0.00000 -0.00077 -0.00077 -2.68087 D48 1.02175 0.00002 0.00000 -0.00047 -0.00047 1.02128 D49 1.28926 0.00000 0.00000 -0.00029 -0.00029 1.28897 D50 -0.51113 -0.00002 0.00000 -0.00094 -0.00094 -0.51207 D51 -3.09246 0.00001 0.00000 -0.00064 -0.00064 -3.09311 D52 -3.06209 0.00000 0.00000 -0.00040 -0.00040 -3.06249 D53 1.42072 -0.00002 0.00000 -0.00106 -0.00106 1.41965 D54 -1.16062 0.00001 0.00000 -0.00076 -0.00076 -1.16138 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002286 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-8.498498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974018 -0.221545 -0.459414 2 6 0 -1.960189 1.237713 -0.420385 3 6 0 -0.772948 1.896181 0.109397 4 6 0 0.301934 1.184936 0.527150 5 6 0 0.288370 -0.262462 0.487985 6 6 0 -0.799528 -0.929828 0.033166 7 6 0 -3.141599 -0.886093 -0.748637 8 6 0 -3.114628 1.939110 -0.673567 9 1 0 -0.780417 2.985624 0.139808 10 1 0 1.198649 1.674333 0.905929 11 1 0 1.175681 -0.788330 0.839026 12 1 0 -0.827430 -2.018989 0.004635 13 1 0 -3.879085 -0.539153 -1.466236 14 1 0 -3.858323 1.644339 -1.407811 15 1 0 -3.205930 2.985651 -0.406258 16 1 0 -3.252702 -1.943531 -0.537432 17 16 0 -4.363339 0.498821 0.732354 18 8 0 -5.711009 0.522472 0.267719 19 8 0 -3.886925 0.457899 2.073599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500176 1.457323 0.000000 4 C 2.851570 2.453121 1.354901 0.000000 5 C 2.453087 2.851610 2.435049 1.447992 0.000000 6 C 1.457301 2.500215 2.827162 2.435050 1.354902 7 C 1.374234 2.452352 3.753369 4.216006 3.699031 8 C 2.452608 1.374332 2.469482 3.699107 4.216221 9 H 3.474145 2.181942 1.089893 2.136351 3.437092 10 H 3.940093 3.453694 2.137961 1.089533 2.180473 11 H 3.453663 3.940132 3.396485 2.180477 1.089535 12 H 2.181928 3.474175 3.916950 3.437094 2.136357 13 H 2.178038 2.816598 4.249890 4.942367 4.611206 14 H 2.816308 2.177905 3.447447 4.611167 4.942165 15 H 3.436065 2.146476 2.715189 4.052028 4.853869 16 H 2.146242 3.435783 4.616379 4.853460 4.051748 17 S 2.765519 2.765845 3.902768 4.719919 4.719922 18 O 3.879096 3.879911 5.128020 6.054885 6.054517 19 O 3.246077 3.246595 3.952670 4.524006 4.523957 6 7 8 9 10 6 C 0.000000 7 C 2.469499 0.000000 8 C 3.753660 2.826328 0.000000 9 H 3.916951 4.621115 2.684271 0.000000 10 H 3.396481 5.303878 4.601008 2.494621 0.000000 11 H 2.137962 4.600992 5.304113 4.307895 2.463679 12 H 1.089891 2.684446 4.621447 5.006659 4.307894 13 H 3.447392 1.085911 2.711919 4.960360 6.025785 14 H 4.249586 2.711326 1.085858 3.696982 5.561229 15 H 4.616800 3.887385 1.083992 2.486222 4.779300 16 H 2.715002 1.084033 3.887479 5.555845 5.914961 17 S 3.902647 2.367271 2.368612 4.401435 5.687501 18 O 5.127069 3.101436 3.103880 5.513094 7.034022 19 O 3.952364 3.213541 3.215175 4.447396 5.357820 11 12 13 14 15 11 H 0.000000 12 H 2.494630 0.000000 13 H 5.561203 3.696752 0.000000 14 H 6.025558 4.959968 2.184372 0.000000 15 H 5.915419 5.556304 3.741782 1.796620 0.000000 16 H 4.779089 2.486257 1.796472 3.741276 4.931149 17 S 5.687607 4.401317 2.479051 2.479427 2.969908 18 O 7.033568 5.511586 2.736712 2.738326 3.577277 19 O 5.357914 4.447032 3.677582 3.678135 3.605964 16 17 18 19 16 H 0.000000 17 S 2.968325 0.000000 18 O 3.573893 1.425713 0.000000 19 O 3.603691 1.423932 2.567616 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 0.655726 -0.729503 -0.645530 2 6 0 0.656204 0.730343 -0.645020 3 6 0 1.801928 1.413377 -0.058020 4 6 0 2.852893 0.723249 0.446909 5 6 0 2.852601 -0.724742 0.445961 6 6 0 1.801246 -1.413785 -0.059639 7 6 0 -0.485837 -1.412081 -0.991129 8 6 0 -0.484684 1.414247 -0.990622 9 1 0 1.784446 2.503130 -0.057513 10 1 0 3.719687 1.230640 0.869171 11 1 0 3.719316 -1.233039 0.867301 12 1 0 1.783307 -2.503528 -0.060549 13 1 0 -1.178097 -1.090956 -1.763694 14 1 0 -1.177315 1.093415 -1.762902 15 1 0 -0.600770 2.466605 -0.758020 16 1 0 -0.602485 -2.464543 -0.759084 17 16 0 -1.810697 0.000255 0.370496 18 8 0 -3.125762 -0.000670 -0.180195 19 8 0 -1.421414 -0.000884 1.740182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053216 0.7011663 0.6546773 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 337.7154365829 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000477 -0.000007 0.000018 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400182566256E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 0.000054729 0.000064886 -0.000001918 2 6 -0.000040406 0.000065061 -0.000004597 3 6 -0.000011473 0.000006496 -0.000008787 4 6 0.000006594 -0.000007388 0.000002130 5 6 0.000011878 0.000009621 -0.000001528 6 6 -0.000016922 -0.000004951 0.000002613 7 6 -0.000051997 -0.000091160 -0.000034389 8 6 0.000058790 -0.000066870 0.000027479 9 1 -0.000000602 -0.000000368 -0.000001514 10 1 0.000000991 -0.000001407 -0.000000303 11 1 -0.000000310 0.000001517 0.000003512 12 1 -0.000002716 -0.000000127 0.000001483 13 1 0.000009174 0.000013024 0.000002462 14 1 -0.000005637 0.000010980 -0.000013080 15 1 0.000005622 -0.000008605 0.000004662 16 1 -0.000006465 -0.000000879 0.000005897 17 16 -0.000005084 -0.000018264 0.000007767 18 8 0.000000052 0.000018512 0.000003842 19 8 -0.000006219 0.000009920 0.000004266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091160 RMS 0.000025351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076065 RMS 0.000012610 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 --- -0.05172 0.00257 0.00562 0.00717 0.01041 Eigenvalues --- 0.01218 0.01302 0.01545 0.01910 0.02093 Eigenvalues --- 0.02283 0.02651 0.02746 0.02886 0.02967 Eigenvalues --- 0.03205 0.03668 0.03765 0.03988 0.04571 Eigenvalues --- 0.04703 0.05162 0.05269 0.06142 0.10321 Eigenvalues --- 0.10545 0.10906 0.11106 0.11412 0.11618 Eigenvalues --- 0.15004 0.15400 0.16161 0.25700 0.25768 Eigenvalues --- 0.26198 0.26341 0.27009 0.27133 0.27702 Eigenvalues --- 0.28126 0.32973 0.38342 0.40441 0.48486 Eigenvalues --- 0.49946 0.51331 0.52268 0.53579 0.54280 Eigenvalues --- 0.71633 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.58770 -0.56799 0.24857 -0.21742 0.19009 D22 A31 A23 D11 A29 1 -0.17046 0.15890 0.11640 0.09913 0.09273 RFO step: Lambda0=6.455933080D-10 Lambda=-1.66920277D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064934 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00003 -0.00003 2.75868 R2 2.75390 -0.00001 0.00000 -0.00004 -0.00004 2.75386 R3 2.59693 0.00008 0.00000 0.00034 0.00034 2.59727 R4 2.75394 -0.00001 0.00000 -0.00002 -0.00002 2.75392 R5 2.59711 -0.00008 0.00000 -0.00033 -0.00033 2.59679 R6 2.56039 0.00001 0.00000 0.00003 0.00003 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00000 0.00000 -0.00004 -0.00004 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00001 0.00000 0.00005 0.00005 2.56045 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 0.00000 0.00000 -0.00003 -0.00003 2.05205 R14 2.04852 0.00000 0.00000 -0.00004 -0.00004 2.04848 R15 4.47349 0.00002 0.00000 -0.00018 -0.00018 4.47331 R16 2.05197 0.00001 0.00000 0.00007 0.00007 2.05205 R17 2.04845 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R18 4.47603 0.00000 0.00000 0.00040 0.00040 4.47643 R19 2.69421 0.00000 0.00000 0.00001 0.00001 2.69422 R20 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05913 0.00000 0.00000 -0.00002 -0.00002 2.05911 A2 2.09100 0.00000 0.00000 0.00018 0.00018 2.09118 A3 2.11864 0.00000 0.00000 -0.00026 -0.00026 2.11838 A4 2.05905 0.00000 0.00000 0.00002 0.00002 2.05908 A5 2.09124 0.00000 0.00000 -0.00011 -0.00011 2.09113 A6 2.11847 0.00000 0.00000 0.00007 0.00007 2.11854 A7 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A8 2.04452 0.00000 0.00000 -0.00003 -0.00003 2.04449 A9 2.11947 0.00000 0.00000 0.00003 0.00003 2.11950 A10 2.10477 0.00000 0.00000 -0.00002 -0.00002 2.10475 A11 2.12272 0.00000 0.00000 0.00003 0.00003 2.12275 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11947 A19 2.16711 -0.00002 0.00000 -0.00051 -0.00051 2.16660 A20 2.11506 0.00002 0.00000 0.00019 0.00019 2.11525 A21 1.59471 -0.00002 0.00000 -0.00005 -0.00005 1.59467 A22 1.95067 0.00000 0.00000 0.00033 0.00033 1.95099 A23 1.44648 0.00001 0.00000 0.00034 0.00034 1.44682 A24 1.97783 0.00000 0.00000 -0.00043 -0.00043 1.97740 A25 2.16679 0.00002 0.00000 0.00022 0.00022 2.16702 A26 2.11536 -0.00002 0.00000 -0.00009 -0.00009 2.11527 A27 1.59396 0.00002 0.00000 0.00027 0.00027 1.59423 A28 1.95104 0.00000 0.00000 -0.00013 -0.00013 1.95090 A29 1.44569 0.00000 0.00000 -0.00036 -0.00036 1.44533 A30 1.97827 -0.00001 0.00000 0.00013 0.00013 1.97839 A31 1.27899 0.00000 0.00000 0.00000 0.00000 1.27899 A32 1.86886 0.00000 0.00000 0.00041 0.00041 1.86926 A33 1.98209 0.00001 0.00000 -0.00002 -0.00002 1.98207 A34 1.87005 0.00000 0.00000 -0.00057 -0.00057 1.86948 A35 1.98251 -0.00001 0.00000 0.00039 0.00039 1.98290 A36 2.24428 -0.00001 0.00000 -0.00013 -0.00013 2.24414 D1 -0.00052 0.00000 0.00000 0.00108 0.00108 0.00055 D2 -2.96300 0.00001 0.00000 0.00117 0.00117 -2.96183 D3 2.96204 0.00000 0.00000 0.00045 0.00045 2.96249 D4 -0.00044 0.00000 0.00000 0.00054 0.00054 0.00010 D5 -0.02492 0.00000 0.00000 -0.00078 -0.00078 -0.02571 D6 3.13382 0.00000 0.00000 -0.00078 -0.00078 3.13304 D7 -2.98450 0.00000 0.00000 -0.00019 -0.00019 -2.98470 D8 0.17424 0.00000 0.00000 -0.00019 -0.00019 0.17405 D9 0.64341 0.00000 0.00000 0.00012 0.00012 0.64353 D10 -2.86177 0.00001 0.00000 0.00021 0.00021 -2.86156 D11 -0.79332 0.00000 0.00000 -0.00029 -0.00029 -0.79361 D12 -2.68346 -0.00001 0.00000 -0.00050 -0.00050 -2.68396 D13 0.09455 0.00000 0.00000 -0.00042 -0.00042 0.09413 D14 2.16299 0.00000 0.00000 -0.00091 -0.00091 2.16208 D15 0.02562 0.00000 0.00000 -0.00063 -0.00063 0.02499 D16 -3.13309 0.00000 0.00000 -0.00071 -0.00071 -3.13380 D17 2.98516 0.00000 0.00000 -0.00075 -0.00075 2.98441 D18 -0.17355 0.00000 0.00000 -0.00083 -0.00083 -0.17438 D19 -0.64201 -0.00001 0.00000 -0.00025 -0.00025 -0.64225 D20 2.86183 0.00000 0.00000 -0.00020 -0.00020 2.86163 D21 0.79327 0.00000 0.00000 -0.00051 -0.00051 0.79276 D22 2.68494 -0.00001 0.00000 -0.00014 -0.00014 2.68480 D23 -0.09441 0.00000 0.00000 -0.00010 -0.00010 -0.09450 D24 -2.16297 0.00000 0.00000 -0.00041 -0.00041 -2.16337 D25 -0.02591 0.00000 0.00000 -0.00015 -0.00015 -0.02606 D26 3.12076 0.00000 0.00000 -0.00012 -0.00012 3.12063 D27 3.13354 0.00000 0.00000 -0.00007 -0.00007 3.13347 D28 -0.00298 0.00000 0.00000 -0.00004 -0.00004 -0.00302 D29 -0.00022 0.00000 0.00000 0.00049 0.00049 0.00027 D30 -3.13701 0.00000 0.00000 0.00065 0.00065 -3.13636 D31 3.13649 0.00000 0.00000 0.00046 0.00046 3.13695 D32 -0.00030 0.00000 0.00000 0.00062 0.00062 0.00032 D33 0.02595 0.00000 0.00000 0.00000 0.00000 0.02595 D34 -3.13353 0.00000 0.00000 0.00000 0.00000 -3.13353 D35 -3.12063 0.00000 0.00000 -0.00017 -0.00017 -3.12079 D36 0.00308 0.00000 0.00000 -0.00017 -0.00017 0.00291 D37 0.87984 -0.00002 0.00000 -0.00020 -0.00020 0.87964 D38 2.68244 -0.00002 0.00000 -0.00091 -0.00091 2.68153 D39 -1.02181 -0.00001 0.00000 -0.00063 -0.00063 -1.02244 D40 -1.28913 0.00000 0.00000 0.00033 0.00033 -1.28881 D41 0.51347 0.00000 0.00000 -0.00038 -0.00038 0.51309 D42 3.09241 0.00001 0.00000 -0.00010 -0.00010 3.09230 D43 3.06242 -0.00001 0.00000 -0.00016 -0.00016 3.06226 D44 -1.41816 -0.00001 0.00000 -0.00086 -0.00086 -1.41903 D45 1.16077 0.00000 0.00000 -0.00059 -0.00059 1.16019 D46 -0.87983 -0.00002 0.00000 0.00011 0.00011 -0.87972 D47 -2.68087 -0.00002 0.00000 -0.00046 -0.00046 -2.68133 D48 1.02128 0.00000 0.00000 0.00002 0.00002 1.02130 D49 1.28897 0.00000 0.00000 0.00032 0.00032 1.28929 D50 -0.51207 -0.00001 0.00000 -0.00025 -0.00025 -0.51232 D51 -3.09311 0.00001 0.00000 0.00023 0.00023 -3.09288 D52 -3.06249 0.00000 0.00000 0.00003 0.00003 -3.06246 D53 1.41965 -0.00001 0.00000 -0.00054 -0.00054 1.41911 D54 -1.16138 0.00001 0.00000 -0.00006 -0.00006 -1.16144 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003156 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-8.313229D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973940 -0.221326 -0.459719 2 6 0 -1.960094 1.237912 -0.420570 3 6 0 -0.772660 1.896358 0.108778 4 6 0 0.302137 1.185066 0.526721 5 6 0 0.288176 -0.262327 0.488364 6 6 0 -0.799807 -0.929644 0.033593 7 6 0 -3.141553 -0.886141 -0.749059 8 6 0 -3.114592 1.939107 -0.673103 9 1 0 -0.779901 2.985816 0.138628 10 1 0 1.199055 1.674420 0.905079 11 1 0 1.175183 -0.788239 0.840102 12 1 0 -0.828005 -2.018814 0.005666 13 1 0 -3.878691 -0.538908 -1.466855 14 1 0 -3.858673 1.644598 -1.407120 15 1 0 -3.205849 2.985559 -0.405484 16 1 0 -3.252749 -1.943537 -0.537807 17 16 0 -4.363317 0.498078 0.732405 18 8 0 -5.710940 0.522941 0.267674 19 8 0 -3.887216 0.456229 2.073736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459829 0.000000 3 C 2.500170 1.457313 0.000000 4 C 2.851583 2.453128 1.354917 0.000000 5 C 2.453102 2.851595 2.435032 1.447968 0.000000 6 C 1.457278 2.500165 2.827132 2.435046 1.354930 7 C 1.374416 2.452622 3.753644 4.216220 3.699109 8 C 2.452365 1.374160 2.469375 3.698945 4.215940 9 H 3.474119 2.181909 1.089891 2.136381 3.437083 10 H 3.940104 3.453709 2.137992 1.089534 2.180445 11 H 3.453679 3.940119 3.396467 2.180447 1.089534 12 H 2.181906 3.474128 3.916921 3.437087 2.136376 13 H 2.177902 2.816525 4.249773 4.942241 4.611091 14 H 2.816285 2.177907 3.447435 4.611209 4.942224 15 H 3.435790 2.146254 2.715002 4.051758 4.853446 16 H 2.146500 3.436033 4.616678 4.853719 4.051870 17 S 2.765471 2.766259 3.903450 4.720245 4.719551 18 O 3.879202 3.879911 5.128171 6.054965 6.054316 19 O 3.246244 3.247521 3.954174 4.524945 4.523674 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753316 2.826397 0.000000 9 H 3.916918 4.621411 2.684267 0.000000 10 H 3.396481 5.304104 4.600899 2.494689 0.000000 11 H 2.137998 4.601003 5.303808 4.307889 2.463632 12 H 1.089893 2.684226 4.621077 5.006627 4.307887 13 H 3.447252 1.085897 2.711908 4.960217 6.025644 14 H 4.249592 2.711447 1.085897 3.696896 5.561274 15 H 4.616345 3.887447 1.083979 2.486218 4.779104 16 H 2.715033 1.084011 3.887457 5.556173 5.915242 17 S 3.901965 2.367173 2.368825 4.402531 5.688020 18 O 5.126795 3.101775 3.103483 5.513397 7.034217 19 O 3.951572 3.213432 3.215742 4.449591 5.359094 11 12 13 14 15 11 H 0.000000 12 H 2.494666 0.000000 13 H 5.561102 3.696638 0.000000 14 H 6.025646 4.959990 2.184414 0.000000 15 H 5.914937 5.555803 3.741803 1.796561 0.000000 16 H 4.779114 2.486044 1.796640 3.741332 4.931096 17 S 5.686932 4.400151 2.479303 2.479262 2.970200 18 O 7.033175 5.511100 2.737380 2.737507 3.576746 19 O 5.357092 4.445393 3.677792 3.678232 3.606703 16 17 18 19 16 H 0.000000 17 S 2.967876 0.000000 18 O 3.574216 1.425721 0.000000 19 O 3.602997 1.423936 2.567544 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 0.655695 -0.728597 -0.646536 2 6 0 0.656489 0.731230 -0.644402 3 6 0 1.802550 1.413387 -0.057064 4 6 0 2.853249 0.722476 0.447389 5 6 0 2.852205 -0.725491 0.445730 6 6 0 1.800640 -1.413741 -0.060588 7 6 0 -0.486018 -1.410850 -0.993004 8 6 0 -0.484338 1.415544 -0.988704 9 1 0 1.785560 2.503145 -0.055981 10 1 0 3.720359 1.229197 0.869808 11 1 0 3.718445 -1.234432 0.867263 12 1 0 1.782139 -2.503477 -0.062038 13 1 0 -1.177816 -1.088493 -1.765451 14 1 0 -1.177401 1.095917 -1.761151 15 1 0 -0.600188 2.467606 -0.754708 16 1 0 -0.602994 -2.463483 -0.762009 17 16 0 -1.810695 -0.000321 0.370501 18 8 0 -3.125690 0.000807 -0.180377 19 8 0 -1.421787 -0.003880 1.740293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051941 0.7011438 0.6546708 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 337.7131144754 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000592 0.000021 0.000070 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400181502965E-02 A.U. after 12 cycles NFock= 11 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 -0.000078720 -0.000080198 0.000017085 2 6 0.000051581 -0.000056152 0.000019278 3 6 0.000021669 0.000003247 -0.000000863 4 6 -0.000009593 0.000014326 -0.000002331 5 6 -0.000011845 -0.000016162 -0.000002744 6 6 0.000026748 0.000001934 -0.000006100 7 6 0.000090085 0.000058670 -0.000002181 8 6 -0.000089757 0.000039666 -0.000029879 9 1 0.000001843 0.000000068 0.000002414 10 1 -0.000001857 0.000001991 0.000001472 11 1 0.000000180 -0.000001763 -0.000003711 12 1 0.000001170 0.000000087 0.000001104 13 1 -0.000009768 -0.000004482 -0.000001624 14 1 0.000007932 0.000008646 -0.000001818 15 1 -0.000005681 0.000010785 0.000005823 16 1 0.000005305 0.000007952 0.000000689 17 16 -0.000004758 -0.000001737 0.000006763 18 8 0.000002010 0.000005439 -0.000001281 19 8 0.000003457 0.000007681 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090085 RMS 0.000027750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087576 RMS 0.000013746 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 11 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 --- -0.05246 0.00194 0.00573 0.00709 0.00812 Eigenvalues --- 0.01187 0.01271 0.01622 0.01902 0.02053 Eigenvalues --- 0.02275 0.02655 0.02746 0.02842 0.02941 Eigenvalues --- 0.03035 0.03716 0.03726 0.03970 0.04586 Eigenvalues --- 0.04719 0.05150 0.05259 0.06175 0.10321 Eigenvalues --- 0.10625 0.10906 0.11155 0.11412 0.11670 Eigenvalues --- 0.15013 0.15399 0.16192 0.25711 0.25771 Eigenvalues --- 0.26219 0.26341 0.27025 0.27165 0.27703 Eigenvalues --- 0.28126 0.33134 0.38731 0.40603 0.48573 Eigenvalues --- 0.49946 0.51331 0.52373 0.53591 0.54285 Eigenvalues --- 0.71662 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.57701 -0.57651 0.25442 -0.21509 0.19310 D22 A31 A23 D11 D21 1 -0.16396 0.15666 0.12136 0.09539 -0.09362 RFO step: Lambda0=2.530960441D-10 Lambda=-1.49044859D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083955 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 -0.00002 -0.00002 2.75865 R2 2.75386 0.00001 0.00000 0.00003 0.00003 2.75388 R3 2.59727 -0.00008 0.00000 -0.00012 -0.00012 2.59715 R4 2.75392 0.00001 0.00000 -0.00005 -0.00005 2.75387 R5 2.59679 0.00009 0.00000 0.00020 0.00020 2.59699 R6 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73626 0.00001 0.00000 0.00001 0.00001 2.73627 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00001 0.00000 -0.00002 -0.00002 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.05205 0.00001 0.00000 -0.00004 -0.00004 2.05201 R14 2.04848 -0.00001 0.00000 -0.00002 -0.00002 2.04846 R15 4.47331 0.00002 0.00000 0.00175 0.00175 4.47506 R16 2.05205 -0.00001 0.00000 0.00002 0.00002 2.05207 R17 2.04842 0.00001 0.00000 0.00003 0.00003 2.04845 R18 4.47643 -0.00001 0.00000 -0.00215 -0.00215 4.47428 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69422 R20 2.69085 0.00000 0.00000 0.00001 0.00001 2.69086 A1 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A2 2.09118 0.00000 0.00000 0.00001 0.00001 2.09119 A3 2.11838 0.00001 0.00000 0.00010 0.00010 2.11848 A4 2.05908 0.00000 0.00000 0.00003 0.00003 2.05911 A5 2.09113 0.00000 0.00000 -0.00007 -0.00007 2.09106 A6 2.11854 0.00000 0.00000 0.00006 0.00006 2.11860 A7 2.11906 0.00000 0.00000 -0.00004 -0.00004 2.11902 A8 2.04449 0.00000 0.00000 0.00005 0.00005 2.04454 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11905 0.00000 0.00000 -0.00003 -0.00003 2.11902 A17 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16660 0.00002 0.00000 0.00025 0.00025 2.16685 A20 2.11525 -0.00002 0.00000 0.00003 0.00003 2.11528 A21 1.59467 0.00001 0.00000 -0.00039 -0.00039 1.59428 A22 1.95099 0.00000 0.00000 -0.00008 -0.00008 1.95092 A23 1.44682 -0.00001 0.00000 -0.00092 -0.00092 1.44590 A24 1.97740 0.00000 0.00000 0.00076 0.00076 1.97816 A25 2.16702 -0.00001 0.00000 -0.00019 -0.00019 2.16683 A26 2.11527 0.00001 0.00000 -0.00009 -0.00009 2.11518 A27 1.59423 -0.00002 0.00000 0.00023 0.00023 1.59446 A28 1.95090 0.00000 0.00000 0.00004 0.00004 1.95095 A29 1.44533 0.00001 0.00000 0.00099 0.00099 1.44632 A30 1.97839 0.00000 0.00000 -0.00055 -0.00055 1.97784 A31 1.27899 0.00000 0.00000 0.00004 0.00004 1.27903 A32 1.86926 0.00001 0.00000 -0.00015 -0.00015 1.86911 A33 1.98207 -0.00001 0.00000 0.00041 0.00041 1.98248 A34 1.86948 -0.00001 0.00000 0.00038 0.00038 1.86986 A35 1.98290 0.00000 0.00000 -0.00066 -0.00066 1.98224 A36 2.24414 0.00000 0.00000 0.00000 0.00000 2.24415 D1 0.00055 0.00000 0.00000 -0.00082 -0.00082 -0.00026 D2 -2.96183 -0.00001 0.00000 -0.00096 -0.00096 -2.96279 D3 2.96249 0.00000 0.00000 -0.00011 -0.00011 2.96237 D4 0.00010 0.00000 0.00000 -0.00026 -0.00026 -0.00015 D5 -0.02571 0.00000 0.00000 0.00042 0.00042 -0.02529 D6 3.13304 0.00000 0.00000 0.00042 0.00042 3.13346 D7 -2.98470 0.00000 0.00000 -0.00028 -0.00028 -2.98498 D8 0.17405 0.00000 0.00000 -0.00029 -0.00029 0.17377 D9 0.64353 0.00000 0.00000 -0.00085 -0.00085 0.64269 D10 -2.86156 0.00000 0.00000 -0.00012 -0.00012 -2.86168 D11 -0.79361 0.00000 0.00000 0.00055 0.00055 -0.79306 D12 -2.68396 0.00001 0.00000 -0.00013 -0.00013 -2.68409 D13 0.09413 0.00000 0.00000 0.00060 0.00060 0.09472 D14 2.16208 0.00001 0.00000 0.00127 0.00127 2.16335 D15 0.02499 0.00000 0.00000 0.00067 0.00067 0.02566 D16 -3.13380 0.00000 0.00000 0.00076 0.00076 -3.13304 D17 2.98441 0.00000 0.00000 0.00080 0.00080 2.98521 D18 -0.17438 0.00000 0.00000 0.00089 0.00089 -0.17348 D19 -0.64225 0.00000 0.00000 -0.00070 -0.00070 -0.64296 D20 2.86163 0.00000 0.00000 0.00012 0.00012 2.86176 D21 0.79276 0.00000 0.00000 0.00067 0.00067 0.79343 D22 2.68480 0.00000 0.00000 -0.00085 -0.00085 2.68395 D23 -0.09450 -0.00001 0.00000 -0.00002 -0.00002 -0.09452 D24 -2.16337 0.00000 0.00000 0.00052 0.00052 -2.16285 D25 -0.02606 0.00000 0.00000 -0.00009 -0.00009 -0.02615 D26 3.12063 0.00000 0.00000 -0.00003 -0.00003 3.12061 D27 3.13347 0.00000 0.00000 -0.00019 -0.00019 3.13328 D28 -0.00302 0.00000 0.00000 -0.00013 -0.00013 -0.00315 D29 0.00027 0.00000 0.00000 -0.00035 -0.00035 -0.00008 D30 -3.13636 0.00000 0.00000 -0.00038 -0.00038 -3.13674 D31 3.13695 0.00000 0.00000 -0.00041 -0.00041 3.13655 D32 0.00032 0.00000 0.00000 -0.00044 -0.00044 -0.00012 D33 0.02595 0.00000 0.00000 0.00017 0.00017 0.02612 D34 -3.13353 0.00000 0.00000 0.00017 0.00017 -3.13336 D35 -3.12079 0.00000 0.00000 0.00020 0.00020 -3.12059 D36 0.00291 0.00000 0.00000 0.00020 0.00020 0.00311 D37 0.87964 0.00002 0.00000 0.00007 0.00007 0.87971 D38 2.68153 0.00001 0.00000 0.00053 0.00053 2.68206 D39 -1.02244 0.00002 0.00000 0.00086 0.00086 -1.02158 D40 -1.28881 0.00001 0.00000 -0.00029 -0.00029 -1.28909 D41 0.51309 -0.00001 0.00000 0.00017 0.00017 0.51326 D42 3.09230 0.00000 0.00000 0.00050 0.00050 3.09280 D43 3.06226 0.00001 0.00000 0.00015 0.00015 3.06242 D44 -1.41903 0.00000 0.00000 0.00061 0.00061 -1.41842 D45 1.16019 0.00000 0.00000 0.00094 0.00094 1.16113 D46 -0.87972 0.00002 0.00000 -0.00013 -0.00013 -0.87985 D47 -2.68133 0.00000 0.00000 0.00011 0.00011 -2.68122 D48 1.02130 0.00001 0.00000 0.00045 0.00045 1.02175 D49 1.28929 0.00001 0.00000 -0.00041 -0.00041 1.28888 D50 -0.51232 0.00000 0.00000 -0.00017 -0.00017 -0.51249 D51 -3.09288 0.00000 0.00000 0.00017 0.00017 -3.09271 D52 -3.06246 0.00001 0.00000 0.00003 0.00003 -3.06243 D53 1.41911 0.00000 0.00000 0.00027 0.00027 1.41938 D54 -1.16144 0.00000 0.00000 0.00060 0.00060 -1.16084 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005348 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-7.439107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973927 -0.221671 -0.459424 2 6 0 -1.960254 1.237553 -0.420148 3 6 0 -0.773069 1.896121 0.109539 4 6 0 0.302001 1.184946 0.526982 5 6 0 0.288525 -0.262434 0.487823 6 6 0 -0.799409 -0.929884 0.033166 7 6 0 -3.141361 -0.886579 -0.748969 8 6 0 -3.114864 1.938618 -0.673111 9 1 0 -0.780721 2.985554 0.140164 10 1 0 1.198765 1.674398 0.905578 11 1 0 1.175882 -0.788234 0.838849 12 1 0 -0.827305 -2.019047 0.004787 13 1 0 -3.878941 -0.539223 -1.466220 14 1 0 -3.858195 1.644199 -1.407941 15 1 0 -3.206278 2.985080 -0.405520 16 1 0 -3.252445 -1.944021 -0.537936 17 16 0 -4.363455 0.499195 0.732249 18 8 0 -5.711094 0.523519 0.267544 19 8 0 -3.887291 0.459059 2.073616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459816 0.000000 3 C 2.500164 1.457288 0.000000 4 C 2.851563 2.453083 1.354918 0.000000 5 C 2.453085 2.851557 2.435044 1.447972 0.000000 6 C 1.457293 2.500167 2.827159 2.435049 1.354918 7 C 1.374352 2.452565 3.753566 4.216160 3.699099 8 C 2.452397 1.374267 2.469484 3.699082 4.216095 9 H 3.474124 2.181915 1.089890 2.136376 3.437089 10 H 3.940086 3.453662 2.137982 1.089534 2.180452 11 H 3.453664 3.940080 3.396478 2.180451 1.089535 12 H 2.181925 3.474131 3.916945 3.437090 2.136373 13 H 2.177971 2.816480 4.249748 4.942255 4.611146 14 H 2.816314 2.177907 3.447349 4.611081 4.942111 15 H 3.435818 2.146309 2.715073 4.051921 4.853665 16 H 2.146454 3.435993 4.616624 4.853717 4.051961 17 S 2.765787 2.765604 3.902568 4.720049 4.720248 18 O 3.879460 3.879635 5.127679 6.054924 6.054889 19 O 3.246636 3.246287 3.952356 4.524284 4.524680 6 7 8 9 10 6 C 0.000000 7 C 2.469484 0.000000 8 C 3.753460 2.826339 0.000000 9 H 3.916944 4.621319 2.684347 0.000000 10 H 3.396481 5.304038 4.601029 2.494665 0.000000 11 H 2.137981 4.601024 5.303984 4.307891 2.463642 12 H 1.089890 2.684304 4.621211 5.006648 4.307890 13 H 3.447360 1.085877 2.711555 4.960191 6.025665 14 H 4.249572 2.711629 1.085909 3.696851 5.561126 15 H 4.616536 3.887405 1.083995 2.486181 4.779254 16 H 2.715146 1.084001 3.887427 5.556073 5.915231 17 S 3.903000 2.368099 2.367689 4.400969 5.687656 18 O 5.127569 3.102451 3.102861 5.512388 7.034043 19 O 3.953177 3.214675 3.214069 4.446593 5.358108 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 5.561167 3.696786 0.000000 14 H 6.025506 4.959987 2.184298 0.000000 15 H 5.915207 5.556002 3.741427 1.796610 0.000000 16 H 4.779274 2.486259 1.796570 3.741546 4.931096 17 S 5.687978 4.401716 2.479180 2.479261 2.968704 18 O 7.034026 5.512267 2.737178 2.737957 3.575808 19 O 5.358741 4.447986 3.677917 3.677858 3.604258 16 17 18 19 16 H 0.000000 17 S 2.969347 0.000000 18 O 3.575263 1.425719 0.000000 19 O 3.605278 1.423941 2.567550 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 0.656039 -0.730286 -0.644758 2 6 0 0.655989 0.729530 -0.645497 3 6 0 1.801495 1.413538 -0.059291 4 6 0 2.852835 0.724244 0.446042 5 6 0 2.852984 -0.723728 0.446579 6 6 0 1.801752 -1.413621 -0.058159 7 6 0 -0.485186 -1.413863 -0.989966 8 6 0 -0.485248 1.412476 -0.991579 9 1 0 1.783551 2.503280 -0.059691 10 1 0 3.719564 1.232326 0.867607 11 1 0 3.719869 -1.231316 0.868422 12 1 0 1.784076 -2.503368 -0.057810 13 1 0 -1.177643 -1.093269 -1.762529 14 1 0 -1.177400 1.091029 -1.764104 15 1 0 -0.601720 2.464970 -0.759772 16 1 0 -0.601547 -2.466125 -0.757021 17 16 0 -1.810768 0.000398 0.370398 18 8 0 -3.125802 -0.000738 -0.180381 19 8 0 -1.421750 0.001534 1.740169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054540 0.7011277 0.6546315 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 337.7139676863 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001147 -0.000007 -0.000148 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176272655E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.000036997 -0.000051237 -0.000020232 2 6 0.000033347 -0.000030738 0.000000700 3 6 0.000000585 0.000002684 0.000002609 4 6 -0.000000570 0.000003185 0.000003566 5 6 0.000001424 -0.000004034 -0.000000394 6 6 0.000001464 0.000000352 0.000004181 7 6 0.000039670 0.000050510 0.000025292 8 6 -0.000046489 0.000024719 -0.000007984 9 1 0.000002654 0.000000503 -0.000004287 10 1 -0.000000143 0.000000743 -0.000000329 11 1 -0.000000553 -0.000000630 0.000000799 12 1 0.000000469 -0.000000127 -0.000001205 13 1 -0.000000363 -0.000006053 -0.000009813 14 1 0.000002401 0.000005844 0.000000139 15 1 -0.000006249 0.000007315 0.000003743 16 1 0.000004977 0.000006644 0.000004891 17 16 0.000005759 -0.000022661 -0.000000293 18 8 0.000000872 0.000010505 -0.000000484 19 8 -0.000002257 0.000002478 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051237 RMS 0.000016335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054164 RMS 0.000008265 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 --- -0.05304 0.00427 0.00577 0.00693 0.00719 Eigenvalues --- 0.01195 0.01265 0.01634 0.01906 0.02059 Eigenvalues --- 0.02258 0.02649 0.02745 0.02809 0.02924 Eigenvalues --- 0.02992 0.03717 0.03752 0.04046 0.04528 Eigenvalues --- 0.04733 0.05154 0.05258 0.06222 0.10345 Eigenvalues --- 0.10698 0.10906 0.11164 0.11412 0.11697 Eigenvalues --- 0.15018 0.15399 0.16216 0.25715 0.25773 Eigenvalues --- 0.26230 0.26341 0.27029 0.27187 0.27704 Eigenvalues --- 0.28126 0.33140 0.38934 0.40927 0.48631 Eigenvalues --- 0.49947 0.51332 0.52474 0.53607 0.54290 Eigenvalues --- 0.71685 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.59813 -0.55904 0.24742 -0.21977 0.18646 D22 A31 A23 D11 A29 1 -0.16883 0.15658 0.11545 0.09989 0.09708 RFO step: Lambda0=1.299371576D-09 Lambda=-9.49084213D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054729 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 0.00001 0.00000 0.00001 0.00001 2.75866 R2 2.75388 0.00000 0.00000 0.00002 0.00002 2.75391 R3 2.59715 -0.00005 0.00000 -0.00032 -0.00032 2.59683 R4 2.75387 0.00000 0.00000 0.00001 0.00001 2.75388 R5 2.59699 0.00005 0.00000 0.00016 0.00016 2.59715 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56043 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73627 0.00000 0.00000 0.00002 0.00002 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R14 2.04846 -0.00001 0.00000 0.00002 0.00002 2.04849 R15 4.47506 0.00000 0.00000 0.00034 0.00034 4.47540 R16 2.05207 0.00000 0.00000 -0.00003 -0.00003 2.05204 R17 2.04845 0.00001 0.00000 0.00004 0.00004 2.04849 R18 4.47428 0.00000 0.00000 0.00029 0.00029 4.47458 R19 2.69422 0.00000 0.00000 -0.00002 -0.00002 2.69420 R20 2.69086 0.00000 0.00000 -0.00002 -0.00002 2.69084 A1 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05909 A2 2.09119 0.00000 0.00000 -0.00012 -0.00012 2.09108 A3 2.11848 0.00000 0.00000 0.00009 0.00009 2.11857 A4 2.05911 0.00000 0.00000 0.00002 0.00002 2.05913 A5 2.09106 0.00000 0.00000 0.00006 0.00006 2.09112 A6 2.11860 0.00000 0.00000 -0.00005 -0.00005 2.11855 A7 2.11902 0.00000 0.00000 0.00000 0.00000 2.11903 A8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A15 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04454 0.00000 0.00000 -0.00003 -0.00003 2.04452 A18 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A19 2.16685 0.00001 0.00000 0.00033 0.00033 2.16718 A20 2.11528 -0.00001 0.00000 -0.00023 -0.00023 2.11505 A21 1.59428 0.00001 0.00000 0.00009 0.00009 1.59437 A22 1.95092 0.00000 0.00000 -0.00005 -0.00005 1.95087 A23 1.44590 0.00000 0.00000 0.00040 0.00040 1.44630 A24 1.97816 -0.00001 0.00000 -0.00056 -0.00056 1.97761 A25 2.16683 0.00000 0.00000 0.00010 0.00010 2.16693 A26 2.11518 0.00001 0.00000 0.00005 0.00005 2.11523 A27 1.59446 -0.00001 0.00000 0.00008 0.00008 1.59455 A28 1.95095 0.00000 0.00000 -0.00017 -0.00017 1.95077 A29 1.44632 0.00001 0.00000 -0.00001 -0.00001 1.44631 A30 1.97784 0.00000 0.00000 -0.00001 -0.00001 1.97783 A31 1.27903 0.00000 0.00000 -0.00016 -0.00016 1.27886 A32 1.86911 0.00001 0.00000 0.00066 0.00066 1.86978 A33 1.98248 0.00000 0.00000 -0.00023 -0.00023 1.98225 A34 1.86986 -0.00001 0.00000 -0.00071 -0.00071 1.86915 A35 1.98224 0.00001 0.00000 0.00022 0.00022 1.98246 A36 2.24415 0.00000 0.00000 0.00010 0.00010 2.24424 D1 -0.00026 0.00000 0.00000 0.00093 0.00093 0.00066 D2 -2.96279 0.00000 0.00000 0.00078 0.00078 -2.96201 D3 2.96237 0.00000 0.00000 0.00062 0.00062 2.96299 D4 -0.00015 0.00000 0.00000 0.00047 0.00047 0.00032 D5 -0.02529 0.00000 0.00000 -0.00052 -0.00052 -0.02581 D6 3.13346 0.00000 0.00000 -0.00058 -0.00058 3.13288 D7 -2.98498 0.00000 0.00000 -0.00018 -0.00018 -2.98517 D8 0.17377 0.00000 0.00000 -0.00025 -0.00025 0.17352 D9 0.64269 0.00001 0.00000 0.00019 0.00019 0.64287 D10 -2.86168 0.00000 0.00000 0.00036 0.00036 -2.86133 D11 -0.79306 0.00000 0.00000 -0.00034 -0.00034 -0.79339 D12 -2.68409 0.00001 0.00000 -0.00014 -0.00014 -2.68423 D13 0.09472 0.00000 0.00000 0.00003 0.00003 0.09475 D14 2.16335 0.00000 0.00000 -0.00067 -0.00067 2.16268 D15 0.02566 0.00000 0.00000 -0.00072 -0.00072 0.02494 D16 -3.13304 0.00000 0.00000 -0.00085 -0.00085 -3.13389 D17 2.98521 0.00000 0.00000 -0.00055 -0.00055 2.98466 D18 -0.17348 0.00000 0.00000 -0.00069 -0.00069 -0.17418 D19 -0.64296 0.00000 0.00000 -0.00027 -0.00027 -0.64323 D20 2.86176 0.00000 0.00000 -0.00018 -0.00018 2.86158 D21 0.79343 0.00000 0.00000 -0.00024 -0.00024 0.79319 D22 2.68395 0.00000 0.00000 -0.00043 -0.00043 2.68351 D23 -0.09452 0.00000 0.00000 -0.00034 -0.00034 -0.09486 D24 -2.16285 0.00000 0.00000 -0.00040 -0.00040 -2.16325 D25 -0.02615 0.00000 0.00000 0.00005 0.00005 -0.02609 D26 3.12061 0.00000 0.00000 -0.00005 -0.00005 3.12056 D27 3.13328 0.00000 0.00000 0.00020 0.00020 3.13348 D28 -0.00315 0.00000 0.00000 0.00009 0.00009 -0.00305 D29 -0.00008 0.00000 0.00000 0.00040 0.00040 0.00032 D30 -3.13674 0.00000 0.00000 0.00052 0.00052 -3.13622 D31 3.13655 0.00000 0.00000 0.00050 0.00050 3.13705 D32 -0.00012 0.00000 0.00000 0.00062 0.00062 0.00050 D33 0.02612 0.00000 0.00000 -0.00015 -0.00015 0.02597 D34 -3.13336 0.00000 0.00000 -0.00009 -0.00009 -3.13345 D35 -3.12059 0.00000 0.00000 -0.00027 -0.00027 -3.12087 D36 0.00311 0.00000 0.00000 -0.00021 -0.00021 0.00290 D37 0.87971 0.00001 0.00000 0.00017 0.00017 0.87988 D38 2.68206 0.00000 0.00000 -0.00079 -0.00079 2.68127 D39 -1.02158 0.00001 0.00000 -0.00006 -0.00006 -1.02164 D40 -1.28909 0.00001 0.00000 -0.00012 -0.00012 -1.28922 D41 0.51326 -0.00001 0.00000 -0.00109 -0.00109 0.51217 D42 3.09280 0.00000 0.00000 -0.00035 -0.00035 3.09245 D43 3.06242 0.00001 0.00000 -0.00022 -0.00022 3.06219 D44 -1.41842 -0.00001 0.00000 -0.00119 -0.00119 -1.41960 D45 1.16113 0.00000 0.00000 -0.00045 -0.00045 1.16068 D46 -0.87985 0.00001 0.00000 0.00016 0.00016 -0.87969 D47 -2.68122 0.00000 0.00000 -0.00068 -0.00068 -2.68190 D48 1.02175 0.00001 0.00000 -0.00019 -0.00019 1.02155 D49 1.28888 0.00001 0.00000 0.00025 0.00025 1.28913 D50 -0.51249 0.00000 0.00000 -0.00059 -0.00059 -0.51308 D51 -3.09271 0.00000 0.00000 -0.00010 -0.00010 -3.09281 D52 -3.06243 0.00001 0.00000 0.00005 0.00005 -3.06238 D53 1.41938 -0.00001 0.00000 -0.00078 -0.00078 1.41860 D54 -1.16084 0.00000 0.00000 -0.00030 -0.00030 -1.16113 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002547 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-4.680073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973837 -0.221694 -0.459636 2 6 0 -1.960272 1.237530 -0.420190 3 6 0 -0.772921 1.896157 0.109063 4 6 0 0.302082 1.185008 0.526726 5 6 0 0.288398 -0.262400 0.488185 6 6 0 -0.799497 -0.929869 0.033468 7 6 0 -3.141105 -0.886428 -0.749459 8 6 0 -3.115042 1.938645 -0.672745 9 1 0 -0.780355 2.985610 0.139050 10 1 0 1.198986 1.674488 0.904953 11 1 0 1.175519 -0.788181 0.839827 12 1 0 -0.827541 -2.019040 0.005467 13 1 0 -3.878655 -0.539306 -1.466851 14 1 0 -3.858510 1.644531 -1.407536 15 1 0 -3.206518 2.985046 -0.404855 16 1 0 -3.252163 -1.943841 -0.538204 17 16 0 -4.363548 0.498673 0.732389 18 8 0 -5.711147 0.524506 0.267683 19 8 0 -3.887309 0.457712 2.073693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459820 0.000000 3 C 2.500182 1.457292 0.000000 4 C 2.851583 2.453091 1.354920 0.000000 5 C 2.453105 2.851570 2.435056 1.447986 0.000000 6 C 1.457305 2.500164 2.827162 2.435054 1.354916 7 C 1.374185 2.452342 3.753416 4.216044 3.699008 8 C 2.452515 1.374351 2.469526 3.699113 4.216130 9 H 3.474136 2.181912 1.089891 2.136383 3.437106 10 H 3.940103 3.453672 2.137989 1.089533 2.180459 11 H 3.453687 3.940093 3.396485 2.180459 1.089533 12 H 2.181919 3.474120 3.916949 3.437104 2.136380 13 H 2.178002 2.816529 4.249773 4.942284 4.611201 14 H 2.816612 2.178028 3.447353 4.611188 4.942366 15 H 3.435941 2.146434 2.715177 4.051945 4.853644 16 H 2.146178 3.435699 4.616404 4.853497 4.051702 17 S 2.765967 2.765879 3.903089 4.720324 4.720113 18 O 3.879858 3.879515 5.127637 6.054939 6.054946 19 O 3.246649 3.246697 3.953266 4.524718 4.524260 6 7 8 9 10 6 C 0.000000 7 C 2.469410 0.000000 8 C 3.753513 2.826234 0.000000 9 H 3.916950 4.621176 2.684382 0.000000 10 H 3.396483 5.303938 4.601059 2.494682 0.000000 11 H 2.137985 4.600948 5.303995 4.307904 2.463642 12 H 1.089892 2.684270 4.621245 5.006655 4.307904 13 H 3.447421 1.085876 2.711817 4.960183 6.025676 14 H 4.249893 2.711732 1.085894 3.696682 5.561184 15 H 4.616540 3.887331 1.084015 2.486383 4.779292 16 H 2.714870 1.084013 3.887236 5.555898 5.915043 17 S 3.902779 2.368279 2.367845 4.401839 5.688067 18 O 5.127803 3.103293 3.102250 5.512376 7.034096 19 O 3.952529 3.214610 3.214418 4.448177 5.358815 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 H 5.561239 3.696841 0.000000 14 H 6.025793 4.960354 2.184735 0.000000 15 H 5.915127 5.555968 3.741746 1.796508 0.000000 16 H 4.779005 2.485966 1.796551 3.741632 4.930902 17 S 5.687601 4.401209 2.479754 2.479381 2.968854 18 O 7.033965 5.512531 2.738308 2.737349 3.574874 19 O 5.357883 4.446801 3.678257 3.678087 3.604733 16 17 18 19 16 H 0.000000 17 S 2.969084 0.000000 18 O 3.576142 1.425707 0.000000 19 O 3.604563 1.423930 2.567589 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 0.656159 -0.729718 -0.645537 2 6 0 0.656031 0.730102 -0.644952 3 6 0 1.801727 1.413661 -0.058583 4 6 0 2.852948 0.723967 0.446455 5 6 0 2.852808 -0.724019 0.446445 6 6 0 1.801619 -1.413502 -0.058938 7 6 0 -0.484890 -1.412820 -0.991602 8 6 0 -0.485359 1.413414 -0.990139 9 1 0 1.784072 2.503409 -0.058740 10 1 0 3.719838 1.231709 0.868098 11 1 0 3.719389 -1.231933 0.868517 12 1 0 1.783741 -2.503247 -0.059088 13 1 0 -1.177268 -1.091829 -1.764069 14 1 0 -1.177633 1.092906 -1.762923 15 1 0 -0.601892 2.465674 -0.757203 16 1 0 -0.601278 -2.465228 -0.759277 17 16 0 -1.810867 -0.000264 0.370460 18 8 0 -3.125852 0.000585 -0.180408 19 8 0 -1.421816 -0.001054 1.740211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053427 0.7010929 0.6546184 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 337.7108506490 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000466 0.000010 0.000004 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400179070073E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 0.000048353 0.000053691 0.000017982 2 6 -0.000043449 0.000059462 -0.000031452 3 6 0.000003823 -0.000001219 0.000008238 4 6 -0.000004960 0.000004013 -0.000004282 5 6 -0.000010167 -0.000003615 0.000007211 6 6 0.000013618 -0.000001751 0.000005302 7 6 -0.000081516 -0.000088508 0.000002884 8 6 0.000054373 -0.000008865 0.000001581 9 1 0.000000009 -0.000000689 0.000003563 10 1 -0.000001655 0.000000870 0.000002169 11 1 0.000002084 -0.000000696 -0.000007335 12 1 0.000003460 0.000000220 -0.000002485 13 1 0.000004205 0.000017071 0.000008366 14 1 0.000000605 -0.000012441 0.000010064 15 1 0.000008178 -0.000006891 0.000004275 16 1 -0.000006947 -0.000010546 -0.000011819 17 16 0.000014829 0.000007585 -0.000015441 18 8 -0.000002041 -0.000007514 -0.000000096 19 8 -0.000002802 -0.000000177 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088508 RMS 0.000023605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090179 RMS 0.000012762 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 --- -0.05283 0.00015 0.00559 0.00673 0.00717 Eigenvalues --- 0.01192 0.01267 0.01636 0.01884 0.02052 Eigenvalues --- 0.02260 0.02675 0.02692 0.02762 0.02956 Eigenvalues --- 0.03003 0.03727 0.03784 0.04323 0.04484 Eigenvalues --- 0.04796 0.05174 0.05263 0.06251 0.10347 Eigenvalues --- 0.10814 0.10907 0.11186 0.11414 0.11723 Eigenvalues --- 0.15027 0.15395 0.16254 0.25722 0.25775 Eigenvalues --- 0.26248 0.26342 0.27041 0.27217 0.27705 Eigenvalues --- 0.28126 0.33220 0.39235 0.41341 0.48674 Eigenvalues --- 0.49949 0.51332 0.52645 0.53625 0.54303 Eigenvalues --- 0.71678 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.59727 -0.55960 0.24566 -0.22261 0.18384 D22 A31 A23 D11 A29 1 -0.17017 0.15675 0.11392 0.09973 0.09664 RFO step: Lambda0=3.740023916D-11 Lambda=-1.03993467D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046507 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75866 0.00002 0.00000 0.00002 0.00002 2.75868 R2 2.75391 0.00001 0.00000 -0.00002 -0.00002 2.75389 R3 2.59683 0.00009 0.00000 0.00014 0.00014 2.59697 R4 2.75388 0.00000 0.00000 0.00002 0.00002 2.75391 R5 2.59715 -0.00006 0.00000 -0.00008 -0.00008 2.59707 R6 2.56043 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 -0.00001 0.00000 0.00000 0.00000 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 2.05201 0.00000 0.00000 0.00004 0.00004 2.05205 R14 2.04849 0.00001 0.00000 -0.00001 -0.00001 2.04848 R15 4.47540 -0.00001 0.00000 -0.00100 -0.00100 4.47439 R16 2.05204 0.00000 0.00000 -0.00003 -0.00003 2.05201 R17 2.04849 -0.00001 0.00000 -0.00001 -0.00001 2.04848 R18 4.47458 0.00000 0.00000 0.00077 0.00077 4.47535 R19 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 A2 2.09108 0.00000 0.00000 0.00001 0.00001 2.09109 A3 2.11857 0.00000 0.00000 -0.00002 -0.00002 2.11855 A4 2.05913 0.00000 0.00000 -0.00003 -0.00003 2.05910 A5 2.09112 0.00001 0.00000 0.00003 0.00003 2.09115 A6 2.11855 0.00000 0.00000 -0.00003 -0.00003 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16718 -0.00002 0.00000 -0.00025 -0.00025 2.16693 A20 2.11505 0.00002 0.00000 0.00010 0.00010 2.11516 A21 1.59437 -0.00003 0.00000 0.00020 0.00020 1.59457 A22 1.95087 0.00000 0.00000 0.00000 0.00000 1.95087 A23 1.44630 0.00000 0.00000 0.00005 0.00005 1.44635 A24 1.97761 0.00002 0.00000 0.00010 0.00010 1.97771 A25 2.16693 0.00000 0.00000 0.00006 0.00006 2.16699 A26 2.11523 -0.00001 0.00000 -0.00002 -0.00002 2.11521 A27 1.59455 0.00001 0.00000 -0.00027 -0.00027 1.59428 A28 1.95077 0.00001 0.00000 0.00009 0.00009 1.95087 A29 1.44631 -0.00001 0.00000 -0.00026 -0.00026 1.44605 A30 1.97783 0.00000 0.00000 0.00017 0.00017 1.97800 A31 1.27886 0.00002 0.00000 0.00008 0.00008 1.27895 A32 1.86978 -0.00001 0.00000 -0.00064 -0.00064 1.86914 A33 1.98225 0.00000 0.00000 0.00000 0.00000 1.98224 A34 1.86915 0.00001 0.00000 0.00062 0.00062 1.86976 A35 1.98246 -0.00001 0.00000 0.00003 0.00003 1.98249 A36 2.24424 0.00000 0.00000 -0.00003 -0.00003 2.24421 D1 0.00066 -0.00001 0.00000 -0.00083 -0.00083 -0.00016 D2 -2.96201 0.00000 0.00000 -0.00063 -0.00063 -2.96265 D3 2.96299 -0.00001 0.00000 -0.00073 -0.00073 2.96227 D4 0.00032 0.00000 0.00000 -0.00053 -0.00053 -0.00021 D5 -0.02581 0.00000 0.00000 0.00057 0.00057 -0.02523 D6 3.13288 0.00001 0.00000 0.00066 0.00066 3.13353 D7 -2.98517 0.00000 0.00000 0.00047 0.00047 -2.98470 D8 0.17352 0.00000 0.00000 0.00055 0.00055 0.17407 D9 0.64287 -0.00001 0.00000 0.00038 0.00038 0.64325 D10 -2.86133 0.00000 0.00000 -0.00014 -0.00014 -2.86146 D11 -0.79339 0.00001 0.00000 0.00016 0.00016 -0.79323 D12 -2.68423 -0.00001 0.00000 0.00048 0.00048 -2.68375 D13 0.09475 0.00000 0.00000 -0.00003 -0.00003 0.09472 D14 2.16268 0.00001 0.00000 0.00027 0.00027 2.16295 D15 0.02494 0.00000 0.00000 0.00050 0.00050 0.02544 D16 -3.13389 0.00000 0.00000 0.00061 0.00061 -3.13328 D17 2.98466 0.00000 0.00000 0.00031 0.00031 2.98497 D18 -0.17418 0.00000 0.00000 0.00042 0.00042 -0.17376 D19 -0.64323 0.00000 0.00000 0.00059 0.00059 -0.64264 D20 2.86158 0.00000 0.00000 0.00010 0.00010 2.86168 D21 0.79319 -0.00001 0.00000 0.00009 0.00009 0.79327 D22 2.68351 0.00001 0.00000 0.00079 0.00079 2.68431 D23 -0.09486 0.00000 0.00000 0.00030 0.00030 -0.09456 D24 -2.16325 0.00000 0.00000 0.00029 0.00029 -2.16297 D25 -0.02609 0.00000 0.00000 0.00012 0.00012 -0.02597 D26 3.12056 0.00000 0.00000 0.00018 0.00018 3.12073 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D28 -0.00305 0.00000 0.00000 0.00006 0.00006 -0.00299 D29 0.00032 0.00000 0.00000 -0.00041 -0.00041 -0.00009 D30 -3.13622 0.00000 0.00000 -0.00057 -0.00057 -3.13679 D31 3.13705 0.00000 0.00000 -0.00046 -0.00046 3.13658 D32 0.00050 0.00000 0.00000 -0.00062 -0.00062 -0.00012 D33 0.02597 0.00000 0.00000 0.00005 0.00005 0.02602 D34 -3.13345 0.00000 0.00000 -0.00004 -0.00004 -3.13349 D35 -3.12087 0.00000 0.00000 0.00021 0.00021 -3.12066 D36 0.00290 0.00000 0.00000 0.00013 0.00013 0.00303 D37 0.87988 -0.00002 0.00000 -0.00012 -0.00012 0.87975 D38 2.68127 -0.00001 0.00000 0.00071 0.00071 2.68197 D39 -1.02164 -0.00002 0.00000 -0.00019 -0.00019 -1.02182 D40 -1.28922 0.00000 0.00000 0.00015 0.00015 -1.28907 D41 0.51217 0.00001 0.00000 0.00098 0.00098 0.51315 D42 3.09245 0.00000 0.00000 0.00009 0.00009 3.09254 D43 3.06219 0.00000 0.00000 0.00013 0.00013 3.06233 D44 -1.41960 0.00001 0.00000 0.00096 0.00096 -1.41864 D45 1.16068 0.00000 0.00000 0.00007 0.00007 1.16075 D46 -0.87969 -0.00001 0.00000 -0.00008 -0.00008 -0.87977 D47 -2.68190 0.00000 0.00000 0.00073 0.00073 -2.68117 D48 1.02155 0.00000 0.00000 -0.00006 -0.00006 1.02150 D49 1.28913 -0.00001 0.00000 0.00003 0.00003 1.28917 D50 -0.51308 0.00000 0.00000 0.00085 0.00085 -0.51223 D51 -3.09281 0.00000 0.00000 0.00006 0.00006 -3.09275 D52 -3.06238 -0.00001 0.00000 0.00003 0.00003 -3.06234 D53 1.41860 0.00000 0.00000 0.00085 0.00085 1.41945 D54 -1.16113 0.00001 0.00000 0.00006 0.00006 -1.16108 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002450 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-5.197853D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973929 -0.221616 -0.459528 2 6 0 -1.960195 1.237624 -0.420341 3 6 0 -0.772954 1.896163 0.109302 4 6 0 0.301989 1.184960 0.527006 5 6 0 0.288423 -0.262433 0.487984 6 6 0 -0.799481 -0.929847 0.033212 7 6 0 -3.141412 -0.886329 -0.748889 8 6 0 -3.114768 1.938851 -0.673270 9 1 0 -0.780461 2.985606 0.139643 10 1 0 1.198735 1.674389 0.905671 11 1 0 1.175699 -0.788260 0.839171 12 1 0 -0.827406 -2.019011 0.004824 13 1 0 -3.878857 -0.539216 -1.466430 14 1 0 -3.858395 1.644496 -1.407781 15 1 0 -3.206092 2.985329 -0.405659 16 1 0 -3.252562 -1.943714 -0.537569 17 16 0 -4.363457 0.498853 0.732362 18 8 0 -5.711085 0.523210 0.267645 19 8 0 -3.887227 0.458091 2.073678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459830 0.000000 3 C 2.500179 1.457305 0.000000 4 C 2.851579 2.453103 1.354913 0.000000 5 C 2.453096 2.851580 2.435048 1.447982 0.000000 6 C 1.457296 2.500179 2.827159 2.435052 1.354915 7 C 1.374260 2.452425 3.753444 4.216059 3.699037 8 C 2.452512 1.374311 2.469480 3.699086 4.216144 9 H 3.474140 2.181926 1.089891 2.136370 3.437093 10 H 3.940102 3.453682 2.137978 1.089533 2.180460 11 H 3.453674 3.940103 3.396482 2.180461 1.089534 12 H 2.181918 3.474139 3.916946 3.437097 2.136372 13 H 2.177951 2.816509 4.249780 4.942271 4.611135 14 H 2.816518 2.178014 3.447437 4.611222 4.942308 15 H 3.435931 2.146380 2.715073 4.051891 4.853678 16 H 2.146303 3.435821 4.616444 4.853530 4.051795 17 S 2.765777 2.765895 3.902870 4.720096 4.720092 18 O 3.879417 3.879804 5.127885 6.054935 6.054740 19 O 3.246512 3.246729 3.952912 4.524385 4.524338 6 7 8 9 10 6 C 0.000000 7 C 2.469457 0.000000 8 C 3.753544 2.826317 0.000000 9 H 3.916946 4.621197 2.684309 0.000000 10 H 3.396483 5.303935 4.601011 2.494656 0.000000 11 H 2.137979 4.600978 5.304028 4.307896 2.463654 12 H 1.089891 2.684339 4.621310 5.006653 4.307897 13 H 3.447329 1.085899 2.711779 4.960232 6.025683 14 H 4.249783 2.711693 1.085879 3.696861 5.561252 15 H 4.616599 3.887380 1.084008 2.486169 4.779190 16 H 2.715018 1.084008 3.887379 5.555907 5.915037 17 S 3.902810 2.367748 2.368253 4.401490 5.687698 18 O 5.127395 3.102154 3.103260 5.512788 7.034053 19 O 3.952727 3.214123 3.214820 4.447563 5.358230 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 5.561147 3.696719 0.000000 14 H 6.025712 4.960204 2.184595 0.000000 15 H 5.915206 5.556083 3.741692 1.796548 0.000000 16 H 4.779120 2.486210 1.796564 3.741597 4.931027 17 S 5.687734 4.401432 2.479336 2.479475 2.969369 18 O 7.033803 5.512012 2.737302 2.738027 3.576361 19 O 5.358229 4.447324 3.677914 3.678171 3.605272 16 17 18 19 16 H 0.000000 17 S 2.968661 0.000000 18 O 3.574691 1.425712 0.000000 19 O 3.604175 1.423933 2.567577 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 0.655949 -0.729724 -0.645407 2 6 0 0.656170 0.730106 -0.645140 3 6 0 1.801817 1.413485 -0.058435 4 6 0 2.852905 0.723643 0.446662 5 6 0 2.852751 -0.724339 0.446248 6 6 0 1.801472 -1.413674 -0.059146 7 6 0 -0.485426 -1.412682 -0.990980 8 6 0 -0.484927 1.413634 -0.990708 9 1 0 1.784190 2.503234 -0.058293 10 1 0 3.719673 1.231266 0.868698 11 1 0 3.719464 -1.232388 0.867890 12 1 0 1.783613 -2.503419 -0.059622 13 1 0 -1.177663 -1.091662 -1.763593 14 1 0 -1.177422 1.092932 -1.763193 15 1 0 -0.601168 2.465989 -0.758091 16 1 0 -0.602026 -2.465038 -0.758544 17 16 0 -1.810791 0.000156 0.370462 18 8 0 -3.125800 -0.000350 -0.180363 19 8 0 -1.421733 -0.000413 1.740213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053246 0.7011202 0.6546389 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 337.7123429881 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000006 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175616966E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 0.000025158 0.000022775 0.000008717 2 6 -0.000031230 0.000029645 -0.000014532 3 6 0.000000311 0.000001215 0.000000702 4 6 -0.000001694 0.000001964 0.000000628 5 6 -0.000001349 -0.000002327 -0.000000830 6 6 0.000005430 -0.000001401 0.000004347 7 6 -0.000031634 -0.000035393 -0.000014361 8 6 0.000024564 -0.000008501 0.000014365 9 1 0.000000739 -0.000000134 -0.000000704 10 1 0.000000467 0.000000228 -0.000001378 11 1 -0.000000289 -0.000000112 0.000000409 12 1 0.000000029 -0.000000007 0.000001029 13 1 0.000000207 0.000004319 0.000005405 14 1 0.000004275 -0.000006576 0.000000610 15 1 0.000002041 -0.000003799 0.000002954 16 1 -0.000001953 -0.000004510 -0.000002500 17 16 0.000007995 -0.000013833 -0.000006519 18 8 -0.000001095 0.000010439 0.000000226 19 8 -0.000001973 0.000006009 0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035393 RMS 0.000011335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039846 RMS 0.000006214 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 --- -0.05256 0.00259 0.00647 0.00706 0.00788 Eigenvalues --- 0.01144 0.01255 0.01647 0.01908 0.02149 Eigenvalues --- 0.02258 0.02548 0.02680 0.02758 0.02942 Eigenvalues --- 0.02995 0.03730 0.03756 0.04346 0.04442 Eigenvalues --- 0.04784 0.05189 0.05274 0.06241 0.10360 Eigenvalues --- 0.10874 0.10909 0.11230 0.11412 0.11731 Eigenvalues --- 0.15031 0.15392 0.16283 0.25730 0.25778 Eigenvalues --- 0.26264 0.26341 0.27050 0.27258 0.27705 Eigenvalues --- 0.28126 0.33203 0.39419 0.42046 0.48796 Eigenvalues --- 0.49950 0.51333 0.52895 0.53649 0.54332 Eigenvalues --- 0.71679 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.59859 -0.55272 0.24807 -0.22828 0.18658 D22 A31 A23 A29 D11 1 -0.17429 0.15277 0.11415 0.10159 0.09959 RFO step: Lambda0=9.069495155D-12 Lambda=-5.03812272D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030338 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00001 0.00000 0.00004 0.00004 2.75872 R2 2.75389 0.00001 0.00000 0.00002 0.00002 2.75391 R3 2.59697 0.00004 0.00000 0.00016 0.00016 2.59714 R4 2.75391 0.00000 0.00000 0.00002 0.00002 2.75393 R5 2.59707 -0.00004 0.00000 -0.00014 -0.00014 2.59693 R6 2.56041 0.00000 0.00000 -0.00001 -0.00001 2.56040 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 2.56042 0.00000 0.00000 -0.00001 -0.00001 2.56040 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 2.04848 0.00000 0.00000 0.00001 0.00001 2.04849 R15 4.47439 0.00000 0.00000 0.00006 0.00006 4.47445 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 2.04848 0.00000 0.00000 -0.00002 -0.00002 2.04845 R18 4.47535 0.00000 0.00000 -0.00013 -0.00013 4.47522 R19 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05909 A2 2.09109 0.00000 0.00000 0.00010 0.00010 2.09119 A3 2.11855 0.00000 0.00000 -0.00009 -0.00009 2.11846 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05908 A5 2.09115 0.00001 0.00000 0.00004 0.00004 2.09119 A6 2.11851 0.00000 0.00000 -0.00002 -0.00002 2.11849 A7 2.11904 0.00000 0.00000 0.00002 0.00002 2.11905 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A10 2.10476 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 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11947 A19 2.16693 -0.00001 0.00000 -0.00005 -0.00005 2.16688 A20 2.11516 0.00001 0.00000 -0.00001 -0.00001 2.11515 A21 1.59457 -0.00001 0.00000 -0.00012 -0.00012 1.59445 A22 1.95087 0.00000 0.00000 0.00009 0.00009 1.95096 A23 1.44635 0.00000 0.00000 -0.00007 -0.00007 1.44627 A24 1.97771 0.00001 0.00000 0.00010 0.00010 1.97780 A25 2.16699 0.00000 0.00000 -0.00013 -0.00013 2.16686 A26 2.11521 0.00000 0.00000 0.00006 0.00006 2.11527 A27 1.59428 0.00000 0.00000 0.00005 0.00005 1.59432 A28 1.95087 0.00000 0.00000 0.00009 0.00009 1.95095 A29 1.44605 0.00000 0.00000 -0.00017 -0.00017 1.44588 A30 1.97800 0.00000 0.00000 0.00002 0.00002 1.97802 A31 1.27895 0.00001 0.00000 0.00012 0.00012 1.27906 A32 1.86914 0.00000 0.00000 0.00057 0.00057 1.86971 A33 1.98224 0.00000 0.00000 -0.00013 -0.00013 1.98211 A34 1.86976 0.00000 0.00000 -0.00074 -0.00074 1.86903 A35 1.98249 -0.00001 0.00000 0.00021 0.00021 1.98270 A36 2.24421 0.00000 0.00000 0.00001 0.00001 2.24422 D1 -0.00016 0.00000 0.00000 0.00016 0.00016 -0.00001 D2 -2.96265 0.00000 0.00000 0.00015 0.00015 -2.96249 D3 2.96227 0.00000 0.00000 0.00012 0.00012 2.96239 D4 -0.00021 0.00000 0.00000 0.00011 0.00011 -0.00010 D5 -0.02523 0.00000 0.00000 -0.00004 -0.00004 -0.02527 D6 3.13353 0.00000 0.00000 -0.00005 -0.00005 3.13348 D7 -2.98470 0.00000 0.00000 -0.00002 -0.00002 -2.98472 D8 0.17407 0.00000 0.00000 -0.00003 -0.00003 0.17403 D9 0.64325 -0.00001 0.00000 -0.00013 -0.00013 0.64313 D10 -2.86146 0.00000 0.00000 0.00001 0.00001 -2.86146 D11 -0.79323 0.00000 0.00000 0.00004 0.00004 -0.79319 D12 -2.68375 -0.00001 0.00000 -0.00016 -0.00016 -2.68391 D13 0.09472 0.00000 0.00000 -0.00002 -0.00002 0.09470 D14 2.16295 0.00000 0.00000 0.00001 0.00001 2.16296 D15 0.02544 0.00000 0.00000 -0.00016 -0.00016 0.02528 D16 -3.13328 0.00000 0.00000 -0.00024 -0.00024 -3.13353 D17 2.98497 0.00000 0.00000 -0.00014 -0.00014 2.98482 D18 -0.17376 0.00000 0.00000 -0.00023 -0.00023 -0.17399 D19 -0.64264 0.00000 0.00000 0.00003 0.00003 -0.64261 D20 2.86168 0.00000 0.00000 -0.00006 -0.00006 2.86162 D21 0.79327 0.00000 0.00000 -0.00014 -0.00014 0.79314 D22 2.68431 0.00000 0.00000 0.00002 0.00002 2.68433 D23 -0.09456 0.00000 0.00000 -0.00007 -0.00007 -0.09463 D24 -2.16297 0.00000 0.00000 -0.00014 -0.00014 -2.16311 D25 -0.02597 0.00000 0.00000 0.00003 0.00003 -0.02594 D26 3.12073 0.00000 0.00000 0.00000 0.00000 3.12073 D27 3.13349 0.00000 0.00000 0.00012 0.00012 3.13361 D28 -0.00299 0.00000 0.00000 0.00009 0.00009 -0.00290 D29 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D30 -3.13679 0.00000 0.00000 0.00010 0.00010 -3.13670 D31 3.13658 0.00000 0.00000 0.00013 0.00013 3.13671 D32 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D33 0.02602 0.00000 0.00000 -0.00009 -0.00009 0.02593 D34 -3.13349 0.00000 0.00000 -0.00008 -0.00008 -3.13356 D35 -3.12066 0.00000 0.00000 -0.00009 -0.00009 -3.12074 D36 0.00303 0.00000 0.00000 -0.00008 -0.00008 0.00295 D37 0.87975 -0.00001 0.00000 -0.00013 -0.00013 0.87962 D38 2.68197 -0.00001 0.00000 -0.00103 -0.00103 2.68095 D39 -1.02182 0.00000 0.00000 -0.00043 -0.00043 -1.02225 D40 -1.28907 0.00000 0.00000 -0.00010 -0.00010 -1.28916 D41 0.51315 0.00000 0.00000 -0.00099 -0.00099 0.51216 D42 3.09254 0.00000 0.00000 -0.00040 -0.00040 3.09215 D43 3.06233 0.00000 0.00000 -0.00017 -0.00017 3.06215 D44 -1.41864 0.00000 0.00000 -0.00107 -0.00107 -1.41971 D45 1.16075 0.00000 0.00000 -0.00047 -0.00047 1.16028 D46 -0.87977 -0.00001 0.00000 0.00007 0.00007 -0.87970 D47 -2.68117 -0.00001 0.00000 -0.00074 -0.00074 -2.68191 D48 1.02150 0.00000 0.00000 -0.00006 -0.00006 1.02143 D49 1.28917 -0.00001 0.00000 -0.00005 -0.00005 1.28911 D50 -0.51223 -0.00001 0.00000 -0.00087 -0.00087 -0.51310 D51 -3.09275 0.00000 0.00000 -0.00019 -0.00019 -3.09295 D52 -3.06234 0.00000 0.00000 -0.00003 -0.00003 -3.06237 D53 1.41945 0.00000 0.00000 -0.00084 -0.00084 1.41860 D54 -1.16108 0.00001 0.00000 -0.00017 -0.00017 -1.16124 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002512 0.001800 NO RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-2.518374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973924 -0.221631 -0.459552 2 6 0 -1.960253 1.237629 -0.420324 3 6 0 -0.772968 1.896194 0.109216 4 6 0 0.301978 1.185025 0.526947 5 6 0 0.288413 -0.262373 0.488035 6 6 0 -0.799454 -0.929814 0.033234 7 6 0 -3.141380 -0.886552 -0.748950 8 6 0 -3.114796 1.938821 -0.673092 9 1 0 -0.780422 2.985643 0.139378 10 1 0 1.198743 1.674487 0.905529 11 1 0 1.175660 -0.788177 0.839328 12 1 0 -0.827338 -2.018980 0.004867 13 1 0 -3.878875 -0.539444 -1.466416 14 1 0 -3.858440 1.644359 -1.407558 15 1 0 -3.206181 2.985263 -0.405411 16 1 0 -3.252377 -1.943958 -0.537625 17 16 0 -4.363445 0.498666 0.732303 18 8 0 -5.711005 0.524539 0.267458 19 8 0 -3.887371 0.457449 2.073661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500195 1.457315 0.000000 4 C 2.851594 2.453116 1.354906 0.000000 5 C 2.453110 2.851600 2.435046 1.447985 0.000000 6 C 1.457306 2.500196 2.827153 2.435046 1.354908 7 C 1.374345 2.452590 3.753598 4.216166 3.699083 8 C 2.452498 1.374239 2.469409 3.699006 4.216077 9 H 3.474157 2.181930 1.089892 2.136358 3.437088 10 H 3.940117 3.453692 2.137970 1.089534 2.180465 11 H 3.453685 3.940123 3.396478 2.180465 1.089534 12 H 2.181927 3.474160 3.916942 3.437087 2.136357 13 H 2.177986 2.816631 4.249895 4.942350 4.611176 14 H 2.816388 2.177883 3.447341 4.611115 4.942195 15 H 3.435922 2.146342 2.715039 4.051830 4.853615 16 H 2.146380 3.435963 4.616562 4.853585 4.051778 17 S 2.765711 2.765853 3.902927 4.720109 4.720024 18 O 3.879573 3.879391 5.127444 6.054712 6.054825 19 O 3.246475 3.246910 3.953294 4.524636 4.524326 6 7 8 9 10 6 C 0.000000 7 C 2.469474 0.000000 8 C 3.753502 2.826516 0.000000 9 H 3.916941 4.621379 2.684259 0.000000 10 H 3.396479 5.304045 4.600928 2.494637 0.000000 11 H 2.137971 4.600993 5.303956 4.307889 2.463662 12 H 1.089892 2.684292 4.621286 5.006650 4.307887 13 H 3.447344 1.085882 2.712007 4.960366 6.025763 14 H 4.249664 2.711724 1.085889 3.696789 5.561150 15 H 4.616555 3.887566 1.083995 2.486182 4.779127 16 H 2.714996 1.084015 3.887577 5.556065 5.915091 17 S 3.902727 2.367779 2.368186 4.401666 5.687749 18 O 5.127703 3.102778 3.102439 5.512176 7.033785 19 O 3.952603 3.214027 3.214963 4.448184 5.358569 11 12 13 14 15 11 H 0.000000 12 H 2.494634 0.000000 13 H 5.561173 3.696699 0.000000 14 H 6.025603 4.960099 2.184692 0.000000 15 H 5.915130 5.556048 3.741900 1.796598 0.000000 16 H 4.779052 2.486109 1.796612 3.741673 4.931211 17 S 5.687627 4.401335 2.479283 2.479243 2.969313 18 O 7.033947 5.512590 2.737714 2.737091 3.575200 19 O 5.358119 4.447067 3.677773 3.678108 3.605504 16 17 18 19 16 H 0.000000 17 S 2.968770 0.000000 18 O 3.575820 1.425717 0.000000 19 O 3.603996 1.423934 2.567589 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 0.656006 -0.729554 -0.645590 2 6 0 0.656055 0.730297 -0.644934 3 6 0 1.801709 1.413641 -0.058178 4 6 0 2.852854 0.723789 0.446767 5 6 0 2.852800 -0.724196 0.446113 6 6 0 1.801604 -1.413512 -0.059461 7 6 0 -0.485293 -1.412721 -0.991342 8 6 0 -0.485077 1.413795 -0.990160 9 1 0 1.784067 2.503390 -0.057949 10 1 0 3.719614 1.231404 0.868831 11 1 0 3.719519 -1.232257 0.867724 12 1 0 1.783865 -2.503260 -0.060175 13 1 0 -1.177617 -1.091569 -1.763799 14 1 0 -1.177577 1.093123 -1.762667 15 1 0 -0.601457 2.466050 -0.757221 16 1 0 -0.601660 -2.465161 -0.759143 17 16 0 -1.810764 -0.000272 0.370455 18 8 0 -3.125716 0.000773 -0.180518 19 8 0 -1.421845 -0.001598 1.740246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052914 0.7011296 0.6546367 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 337.7121589738 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 0.000003 -0.000020 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175528665E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 -0.000035049 -0.000025014 -0.000007174 2 6 0.000032249 -0.000025366 0.000005614 3 6 0.000001459 0.000001194 -0.000004370 4 6 0.000002557 -0.000002035 0.000002481 5 6 0.000003445 0.000002673 0.000002262 6 6 -0.000007263 -0.000000741 -0.000001974 7 6 0.000045176 0.000027883 0.000008971 8 6 -0.000032320 0.000001662 -0.000007491 9 1 -0.000001915 0.000000098 0.000002754 10 1 0.000000750 -0.000000343 -0.000000670 11 1 0.000000931 0.000000318 -0.000000948 12 1 -0.000001358 -0.000000207 0.000001303 13 1 -0.000000709 0.000001992 -0.000001726 14 1 -0.000002706 0.000007833 -0.000005056 15 1 -0.000000921 0.000002732 0.000000527 16 1 0.000000250 0.000004761 -0.000003224 17 16 -0.000003004 0.000007605 0.000007109 18 8 0.000000085 -0.000007787 0.000001730 19 8 -0.000001659 0.000002741 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045176 RMS 0.000011918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046085 RMS 0.000006438 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 --- -0.05272 0.00141 0.00661 0.00704 0.00791 Eigenvalues --- 0.01106 0.01245 0.01596 0.01903 0.02077 Eigenvalues --- 0.02256 0.02485 0.02663 0.02757 0.02940 Eigenvalues --- 0.02994 0.03697 0.03749 0.04420 0.04495 Eigenvalues --- 0.04808 0.05190 0.05292 0.06266 0.10363 Eigenvalues --- 0.10901 0.10929 0.11291 0.11416 0.11723 Eigenvalues --- 0.15034 0.15392 0.16301 0.25733 0.25783 Eigenvalues --- 0.26273 0.26341 0.27056 0.27283 0.27707 Eigenvalues --- 0.28126 0.33247 0.39528 0.42586 0.48882 Eigenvalues --- 0.49951 0.51333 0.53111 0.53674 0.54374 Eigenvalues --- 0.71697 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.59561 -0.55210 0.24973 -0.23218 0.18424 D22 A31 A23 A29 D11 1 -0.17653 0.15010 0.11567 0.10338 0.09768 RFO step: Lambda0=1.342538788D-10 Lambda=-4.60868828D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043084 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 0.00000 0.00000 2.75872 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59714 -0.00005 0.00000 -0.00005 -0.00005 2.59708 R4 2.75393 0.00000 0.00000 -0.00003 -0.00003 2.75390 R5 2.59693 0.00003 0.00000 0.00005 0.00005 2.59698 R6 2.56040 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 2.56040 0.00001 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 2.05201 R14 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R15 4.47445 0.00001 0.00000 0.00087 0.00087 4.47532 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04845 0.00000 0.00000 0.00002 0.00002 2.04848 R18 4.47522 0.00000 0.00000 -0.00086 -0.00086 4.47436 R19 2.69421 0.00000 0.00000 -0.00002 -0.00002 2.69419 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05911 A2 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A3 2.11846 0.00000 0.00000 0.00006 0.00006 2.11853 A4 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 A5 2.09119 -0.00001 0.00000 -0.00003 -0.00003 2.09117 A6 2.11849 0.00001 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11905 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 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 -0.00001 -0.00001 2.05567 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00002 -0.00002 2.11903 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16688 0.00001 0.00000 0.00001 0.00001 2.16689 A20 2.11515 -0.00001 0.00000 0.00017 0.00017 2.11532 A21 1.59445 0.00001 0.00000 -0.00030 -0.00030 1.59416 A22 1.95096 0.00000 0.00000 -0.00007 -0.00007 1.95089 A23 1.44627 0.00000 0.00000 -0.00022 -0.00022 1.44605 A24 1.97780 0.00000 0.00000 0.00017 0.00017 1.97798 A25 2.16686 0.00000 0.00000 -0.00002 -0.00002 2.16684 A26 2.11527 0.00000 0.00000 -0.00011 -0.00011 2.11516 A27 1.59432 0.00000 0.00000 0.00017 0.00017 1.59449 A28 1.95095 0.00000 0.00000 0.00003 0.00003 1.95098 A29 1.44588 0.00001 0.00000 0.00037 0.00037 1.44624 A30 1.97802 0.00000 0.00000 -0.00022 -0.00022 1.97780 A31 1.27906 -0.00001 0.00000 -0.00005 -0.00005 1.27902 A32 1.86971 0.00000 0.00000 -0.00042 -0.00042 1.86929 A33 1.98211 0.00000 0.00000 0.00028 0.00028 1.98240 A34 1.86903 0.00000 0.00000 0.00088 0.00088 1.86991 A35 1.98270 0.00001 0.00000 -0.00083 -0.00083 1.98187 A36 2.24422 0.00000 0.00000 0.00008 0.00008 2.24430 D1 -0.00001 0.00000 0.00000 0.00029 0.00029 0.00029 D2 -2.96249 0.00000 0.00000 0.00030 0.00030 -2.96219 D3 2.96239 0.00000 0.00000 0.00050 0.00050 2.96288 D4 -0.00010 0.00000 0.00000 0.00051 0.00051 0.00041 D5 -0.02527 0.00000 0.00000 -0.00024 -0.00024 -0.02551 D6 3.13348 0.00000 0.00000 -0.00028 -0.00028 3.13320 D7 -2.98472 0.00000 0.00000 -0.00044 -0.00044 -2.98516 D8 0.17403 0.00000 0.00000 -0.00048 -0.00048 0.17356 D9 0.64313 0.00000 0.00000 -0.00069 -0.00069 0.64243 D10 -2.86146 0.00000 0.00000 -0.00028 -0.00028 -2.86174 D11 -0.79319 0.00000 0.00000 -0.00022 -0.00022 -0.79341 D12 -2.68391 0.00000 0.00000 -0.00049 -0.00049 -2.68439 D13 0.09470 0.00000 0.00000 -0.00008 -0.00008 0.09462 D14 2.16296 0.00000 0.00000 -0.00001 -0.00001 2.16295 D15 0.02528 0.00000 0.00000 -0.00014 -0.00014 0.02514 D16 -3.13353 0.00000 0.00000 -0.00013 -0.00013 -3.13366 D17 2.98482 0.00000 0.00000 -0.00015 -0.00015 2.98467 D18 -0.17399 0.00000 0.00000 -0.00014 -0.00014 -0.17413 D19 -0.64261 0.00000 0.00000 -0.00057 -0.00057 -0.64318 D20 2.86162 0.00000 0.00000 -0.00020 -0.00020 2.86142 D21 0.79314 0.00000 0.00000 -0.00001 -0.00001 0.79313 D22 2.68433 0.00000 0.00000 -0.00056 -0.00056 2.68377 D23 -0.09463 0.00000 0.00000 -0.00019 -0.00019 -0.09482 D24 -2.16311 0.00000 0.00000 0.00000 0.00000 -2.16310 D25 -0.02594 0.00000 0.00000 -0.00008 -0.00008 -0.02602 D26 3.12073 0.00000 0.00000 -0.00009 -0.00009 3.12064 D27 3.13361 0.00000 0.00000 -0.00009 -0.00009 3.13352 D28 -0.00290 0.00000 0.00000 -0.00010 -0.00010 -0.00300 D29 0.00001 0.00000 0.00000 0.00014 0.00014 0.00015 D30 -3.13670 0.00000 0.00000 0.00020 0.00020 -3.13650 D31 3.13671 0.00000 0.00000 0.00015 0.00015 3.13686 D32 0.00001 0.00000 0.00000 0.00021 0.00021 0.00021 D33 0.02593 0.00000 0.00000 0.00003 0.00003 0.02595 D34 -3.13356 0.00000 0.00000 0.00006 0.00006 -3.13350 D35 -3.12074 0.00000 0.00000 -0.00003 -0.00003 -3.12078 D36 0.00295 0.00000 0.00000 0.00001 0.00001 0.00296 D37 0.87962 0.00001 0.00000 0.00022 0.00022 0.87984 D38 2.68095 0.00001 0.00000 0.00125 0.00125 2.68220 D39 -1.02225 0.00001 0.00000 0.00119 0.00119 -1.02106 D40 -1.28916 0.00000 0.00000 0.00015 0.00015 -1.28901 D41 0.51216 0.00000 0.00000 0.00118 0.00118 0.51334 D42 3.09215 0.00000 0.00000 0.00113 0.00113 3.09327 D43 3.06215 0.00000 0.00000 0.00031 0.00031 3.06247 D44 -1.41971 0.00000 0.00000 0.00134 0.00134 -1.41836 D45 1.16028 0.00000 0.00000 0.00129 0.00129 1.16157 D46 -0.87970 0.00000 0.00000 -0.00004 -0.00004 -0.87974 D47 -2.68191 0.00001 0.00000 0.00063 0.00063 -2.68128 D48 1.02143 0.00000 0.00000 0.00040 0.00040 1.02183 D49 1.28911 0.00000 0.00000 -0.00010 -0.00010 1.28901 D50 -0.51310 0.00000 0.00000 0.00056 0.00056 -0.51254 D51 -3.09295 0.00000 0.00000 0.00033 0.00033 -3.09261 D52 -3.06237 0.00000 0.00000 0.00007 0.00007 -3.06230 D53 1.41860 0.00000 0.00000 0.00074 0.00074 1.41934 D54 -1.16124 0.00000 0.00000 0.00051 0.00051 -1.16073 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002540 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-2.297358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973923 -0.221698 -0.459538 2 6 0 -1.960301 1.237562 -0.420253 3 6 0 -0.772990 1.896145 0.109165 4 6 0 0.301972 1.184983 0.526887 5 6 0 0.288347 -0.262419 0.488176 6 6 0 -0.799528 -0.929880 0.033422 7 6 0 -3.141260 -0.886568 -0.749400 8 6 0 -3.114940 1.938703 -0.672855 9 1 0 -0.780426 2.985596 0.139257 10 1 0 1.198799 1.674456 0.905307 11 1 0 1.175539 -0.788207 0.839632 12 1 0 -0.827497 -2.019048 0.005255 13 1 0 -3.878773 -0.539113 -1.466671 14 1 0 -3.858405 1.644476 -1.407595 15 1 0 -3.206307 2.985091 -0.404912 16 1 0 -3.252439 -1.944023 -0.538475 17 16 0 -4.363408 0.498895 0.732287 18 8 0 -5.711127 0.523402 0.267861 19 8 0 -3.886770 0.458793 2.073479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500185 1.457300 0.000000 4 C 2.851576 2.453105 1.354912 0.000000 5 C 2.453097 2.851597 2.435053 1.447984 0.000000 6 C 1.457304 2.500205 2.827165 2.435048 1.354909 7 C 1.374317 2.452535 3.753575 4.216169 3.699102 8 C 2.452501 1.374262 2.469432 3.699022 4.216076 9 H 3.474152 2.181922 1.089892 2.136364 3.437095 10 H 3.940098 3.453680 2.137976 1.089534 2.180460 11 H 3.453677 3.940120 3.396483 2.180461 1.089534 12 H 2.181923 3.474163 3.916952 3.437095 2.136368 13 H 2.177963 2.816398 4.249662 4.942208 4.611169 14 H 2.816503 2.177893 3.447272 4.611084 4.942241 15 H 3.435878 2.146305 2.714979 4.051748 4.853507 16 H 2.146447 3.435997 4.616708 4.853814 4.052032 17 S 2.765745 2.765665 3.902780 4.720030 4.719959 18 O 3.879559 3.879719 5.127846 6.054927 6.054728 19 O 3.246264 3.245992 3.952232 4.523811 4.523819 6 7 8 9 10 6 C 0.000000 7 C 2.469493 0.000000 8 C 3.753496 2.826430 0.000000 9 H 3.916953 4.621353 2.684300 0.000000 10 H 3.396478 5.304056 4.600953 2.494645 0.000000 11 H 2.137974 4.601026 5.303948 4.307890 2.463649 12 H 1.089891 2.684308 4.621258 5.006659 4.307894 13 H 3.447424 1.085877 2.711670 4.960074 6.025604 14 H 4.249773 2.711771 1.085888 3.696662 5.561091 15 H 4.616463 3.887499 1.084006 2.486165 4.779059 16 H 2.715202 1.084002 3.887483 5.556196 5.915354 17 S 3.902699 2.368238 2.367730 4.401491 5.687709 18 O 5.127455 3.102749 3.102936 5.512780 7.034084 19 O 3.952381 3.214721 3.213753 4.446945 5.357750 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 H 5.561218 3.696898 0.000000 14 H 6.025659 4.960237 2.184482 0.000000 15 H 5.915002 5.555932 3.741598 1.796623 0.000000 16 H 4.779338 2.486284 1.796556 3.741642 4.931139 17 S 5.687538 4.401282 2.479465 2.479209 2.968716 18 O 7.033733 5.512064 2.737711 2.737981 3.575844 19 O 5.357645 4.447067 3.678117 3.677571 3.603836 16 17 18 19 16 H 0.000000 17 S 2.969333 0.000000 18 O 3.575403 1.425705 0.000000 19 O 3.605303 1.423934 2.567627 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 0.655961 -0.730137 -0.645061 2 6 0 0.655964 0.729715 -0.645447 3 6 0 1.801667 1.413510 -0.059347 4 6 0 2.852836 0.724039 0.446085 5 6 0 2.852703 -0.723945 0.446714 6 6 0 1.801483 -1.413656 -0.058275 7 6 0 -0.485199 -1.413519 -0.990734 8 6 0 -0.485278 1.412912 -0.991000 9 1 0 1.784051 2.503259 -0.060004 10 1 0 3.719679 1.231974 0.867592 11 1 0 3.719362 -1.231674 0.868846 12 1 0 1.783641 -2.503400 -0.057978 13 1 0 -1.177571 -1.092591 -1.763234 14 1 0 -1.177601 1.091892 -1.763521 15 1 0 -0.601648 2.465295 -0.758584 16 1 0 -0.601722 -2.465844 -0.758153 17 16 0 -1.810750 0.000213 0.370451 18 8 0 -3.125887 -0.000506 -0.180048 19 8 0 -1.421238 0.001028 1.740075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053704 0.7011644 0.6546643 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 337.7152842147 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000435 -0.000026 -0.000003 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176461238E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 -0.000038125 -0.000023795 -0.000028247 2 6 0.000039938 -0.000026647 0.000009553 3 6 0.000004223 0.000000600 0.000003129 4 6 0.000001049 0.000000285 -0.000000273 5 6 0.000000810 0.000001207 0.000004835 6 6 -0.000005558 -0.000001201 -0.000000621 7 6 0.000033628 0.000029065 0.000024066 8 6 -0.000030301 0.000017682 -0.000016506 9 1 -0.000001110 -0.000000028 0.000002589 10 1 -0.000000268 0.000000183 0.000000816 11 1 0.000001262 -0.000000165 -0.000002703 12 1 0.000000474 -0.000000113 -0.000000941 13 1 0.000000025 -0.000000050 -0.000002982 14 1 -0.000005864 0.000003429 -0.000002618 15 1 -0.000003043 0.000003602 -0.000004530 16 1 0.000007595 0.000005364 0.000002889 17 16 0.000007091 -0.000013831 0.000005650 18 8 -0.000001069 0.000006973 0.000001239 19 8 -0.000010756 -0.000002562 0.000004656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039938 RMS 0.000013276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047707 RMS 0.000007295 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 --- -0.05339 0.00559 0.00664 0.00697 0.00797 Eigenvalues --- 0.01118 0.01242 0.01615 0.01870 0.01979 Eigenvalues --- 0.02223 0.02493 0.02654 0.02758 0.02934 Eigenvalues --- 0.02986 0.03669 0.03731 0.04404 0.04559 Eigenvalues --- 0.04780 0.05197 0.05289 0.06345 0.10362 Eigenvalues --- 0.10901 0.10937 0.11372 0.11420 0.11729 Eigenvalues --- 0.15035 0.15391 0.16308 0.25735 0.25791 Eigenvalues --- 0.26277 0.26340 0.27060 0.27295 0.27707 Eigenvalues --- 0.28126 0.33191 0.39556 0.43002 0.48961 Eigenvalues --- 0.49953 0.51332 0.53257 0.53711 0.54423 Eigenvalues --- 0.71702 Eigenvectors required to have negative eigenvalues: R18 R15 D9 D19 D12 1 -0.59411 -0.55131 0.25636 -0.22783 0.18825 D22 A31 A23 A29 D11 1 -0.17208 0.15061 0.11858 0.10117 0.10092 RFO step: Lambda0=6.554406427D-10 Lambda=-5.77062000D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027786 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00003 -0.00003 2.75869 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59708 -0.00005 0.00000 -0.00007 -0.00007 2.59701 R4 2.75390 0.00000 0.00000 0.00000 0.00000 2.75390 R5 2.59698 0.00004 0.00000 0.00008 0.00008 2.59706 R6 2.56041 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 R14 2.04847 -0.00001 0.00000 0.00000 0.00000 2.04847 R15 4.47532 0.00000 0.00000 -0.00054 -0.00054 4.47478 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47436 0.00001 0.00000 0.00045 0.00045 4.47481 R19 2.69419 0.00000 0.00000 0.00002 0.00002 2.69422 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05909 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05911 A5 2.09117 -0.00001 0.00000 -0.00004 -0.00004 2.09113 A6 2.11851 0.00001 0.00000 0.00002 0.00002 2.11853 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 2.10476 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11532 -0.00001 0.00000 -0.00012 -0.00012 2.11520 A21 1.59416 0.00002 0.00000 0.00026 0.00026 1.59441 A22 1.95089 0.00000 0.00000 0.00003 0.00003 1.95092 A23 1.44605 0.00000 0.00000 0.00006 0.00006 1.44611 A24 1.97798 -0.00001 0.00000 -0.00004 -0.00004 1.97794 A25 2.16684 0.00000 0.00000 0.00007 0.00007 2.16692 A26 2.11516 0.00000 0.00000 0.00004 0.00004 2.11519 A27 1.59449 0.00000 0.00000 -0.00008 -0.00008 1.59440 A28 1.95098 0.00000 0.00000 -0.00008 -0.00008 1.95090 A29 1.44624 0.00000 0.00000 -0.00007 -0.00007 1.44617 A30 1.97780 0.00000 0.00000 0.00009 0.00009 1.97790 A31 1.27902 -0.00001 0.00000 -0.00002 -0.00002 1.27900 A32 1.86929 0.00001 0.00000 0.00012 0.00012 1.86941 A33 1.98240 0.00000 0.00000 0.00003 0.00003 1.98242 A34 1.86991 -0.00001 0.00000 -0.00049 -0.00049 1.86941 A35 1.98187 0.00001 0.00000 0.00055 0.00055 1.98242 A36 2.24430 -0.00001 0.00000 -0.00014 -0.00014 2.24416 D1 0.00029 0.00000 0.00000 -0.00030 -0.00030 -0.00001 D2 -2.96219 0.00000 0.00000 -0.00028 -0.00028 -2.96247 D3 2.96288 0.00000 0.00000 -0.00045 -0.00045 2.96244 D4 0.00041 -0.00001 0.00000 -0.00042 -0.00042 -0.00002 D5 -0.02551 0.00000 0.00000 0.00016 0.00016 -0.02536 D6 3.13320 0.00000 0.00000 0.00019 0.00019 3.13339 D7 -2.98516 0.00000 0.00000 0.00031 0.00031 -2.98485 D8 0.17356 0.00000 0.00000 0.00034 0.00034 0.17390 D9 0.64243 0.00001 0.00000 0.00045 0.00045 0.64288 D10 -2.86174 0.00000 0.00000 0.00011 0.00011 -2.86163 D11 -0.79341 0.00000 0.00000 0.00020 0.00020 -0.79321 D12 -2.68439 0.00000 0.00000 0.00029 0.00029 -2.68410 D13 0.09462 0.00000 0.00000 -0.00004 -0.00004 0.09458 D14 2.16295 0.00000 0.00000 0.00005 0.00005 2.16299 D15 0.02514 0.00000 0.00000 0.00023 0.00023 0.02537 D16 -3.13366 0.00000 0.00000 0.00028 0.00028 -3.13338 D17 2.98467 0.00000 0.00000 0.00020 0.00020 2.98487 D18 -0.17413 0.00000 0.00000 0.00025 0.00025 -0.17388 D19 -0.64318 0.00000 0.00000 0.00024 0.00024 -0.64293 D20 2.86142 0.00000 0.00000 0.00017 0.00017 2.86158 D21 0.79313 0.00000 0.00000 0.00010 0.00010 0.79323 D22 2.68377 0.00000 0.00000 0.00027 0.00027 2.68404 D23 -0.09482 0.00000 0.00000 0.00019 0.00019 -0.09463 D24 -2.16310 0.00000 0.00000 0.00012 0.00012 -2.16298 D25 -0.02602 0.00000 0.00000 0.00000 0.00000 -0.02602 D26 3.12064 0.00000 0.00000 0.00004 0.00004 3.12068 D27 3.13352 0.00000 0.00000 -0.00005 -0.00005 3.13347 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D30 -3.13650 0.00000 0.00000 -0.00020 -0.00020 -3.13670 D31 3.13686 0.00000 0.00000 -0.00019 -0.00019 3.13667 D32 0.00021 0.00000 0.00000 -0.00023 -0.00023 -0.00002 D33 0.02595 0.00000 0.00000 0.00007 0.00007 0.02602 D34 -3.13350 0.00000 0.00000 0.00004 0.00004 -3.13346 D35 -3.12078 0.00000 0.00000 0.00011 0.00011 -3.12066 D36 0.00296 0.00000 0.00000 0.00008 0.00008 0.00304 D37 0.87984 0.00001 0.00000 -0.00011 -0.00011 0.87973 D38 2.68220 0.00000 0.00000 -0.00067 -0.00067 2.68153 D39 -1.02106 0.00000 0.00000 -0.00071 -0.00071 -1.02177 D40 -1.28901 0.00001 0.00000 -0.00007 -0.00007 -1.28908 D41 0.51334 0.00000 0.00000 -0.00063 -0.00063 0.51271 D42 3.09327 0.00000 0.00000 -0.00067 -0.00067 3.09261 D43 3.06247 0.00000 0.00000 -0.00012 -0.00012 3.06234 D44 -1.41836 0.00000 0.00000 -0.00068 -0.00068 -1.41905 D45 1.16157 -0.00001 0.00000 -0.00072 -0.00072 1.16085 D46 -0.87974 0.00001 0.00000 0.00000 0.00000 -0.87973 D47 -2.68128 0.00000 0.00000 -0.00024 -0.00024 -2.68152 D48 1.02183 0.00000 0.00000 -0.00007 -0.00007 1.02176 D49 1.28901 0.00001 0.00000 0.00009 0.00009 1.28910 D50 -0.51254 0.00000 0.00000 -0.00015 -0.00015 -0.51269 D51 -3.09261 0.00000 0.00000 0.00002 0.00002 -3.09259 D52 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06232 D53 1.41934 0.00000 0.00000 -0.00027 -0.00027 1.41907 D54 -1.16073 0.00000 0.00000 -0.00009 -0.00009 -1.16083 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-2.852555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3682 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3677 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9781 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8141 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3826 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4117 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4381 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1538 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.199 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3384 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7779 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8526 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3299 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1508 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1896 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3574 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.783 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8636 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3197 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2823 -DE/DX = 0.0 ! ! A32 A(7,17,18) 107.1023 -DE/DX = 0.0 ! ! A33 A(7,17,19) 113.583 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1378 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.553 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.589 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0165 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.721 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7608 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0233 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4619 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5192 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0369 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9442 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8087 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9656 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4591 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8044 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4212 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9278 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4407 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5453 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.009 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9769 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8512 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9472 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.443 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.769 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4326 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9368 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4909 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7997 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5374 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.172 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0085 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7081 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7288 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0121 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.487 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5363 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8074 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1694 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4111 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 153.6785 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -58.5023 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.855 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 29.4124 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 177.2316 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4664 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -81.2662 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 66.5529 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4051 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6261 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5465 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8548 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -29.3662 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -177.1936 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4566 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 81.3224 -DE/DX = 0.0 ! ! D54 D(15,8,17,19) -66.5051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973923 -0.221698 -0.459538 2 6 0 -1.960301 1.237562 -0.420253 3 6 0 -0.772990 1.896145 0.109165 4 6 0 0.301972 1.184983 0.526887 5 6 0 0.288347 -0.262419 0.488176 6 6 0 -0.799528 -0.929880 0.033422 7 6 0 -3.141260 -0.886568 -0.749400 8 6 0 -3.114940 1.938703 -0.672855 9 1 0 -0.780426 2.985596 0.139257 10 1 0 1.198799 1.674456 0.905307 11 1 0 1.175539 -0.788207 0.839632 12 1 0 -0.827497 -2.019048 0.005255 13 1 0 -3.878773 -0.539113 -1.466671 14 1 0 -3.858405 1.644476 -1.407595 15 1 0 -3.206307 2.985091 -0.404912 16 1 0 -3.252439 -1.944023 -0.538475 17 16 0 -4.363408 0.498895 0.732287 18 8 0 -5.711127 0.523402 0.267861 19 8 0 -3.886770 0.458793 2.073479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500185 1.457300 0.000000 4 C 2.851576 2.453105 1.354912 0.000000 5 C 2.453097 2.851597 2.435053 1.447984 0.000000 6 C 1.457304 2.500205 2.827165 2.435048 1.354909 7 C 1.374317 2.452535 3.753575 4.216169 3.699102 8 C 2.452501 1.374262 2.469432 3.699022 4.216076 9 H 3.474152 2.181922 1.089892 2.136364 3.437095 10 H 3.940098 3.453680 2.137976 1.089534 2.180460 11 H 3.453677 3.940120 3.396483 2.180461 1.089534 12 H 2.181923 3.474163 3.916952 3.437095 2.136368 13 H 2.177963 2.816398 4.249662 4.942208 4.611169 14 H 2.816503 2.177893 3.447272 4.611084 4.942241 15 H 3.435878 2.146305 2.714979 4.051748 4.853507 16 H 2.146447 3.435997 4.616708 4.853814 4.052032 17 S 2.765745 2.765665 3.902780 4.720030 4.719959 18 O 3.879559 3.879719 5.127846 6.054927 6.054728 19 O 3.246264 3.245992 3.952232 4.523811 4.523819 6 7 8 9 10 6 C 0.000000 7 C 2.469493 0.000000 8 C 3.753496 2.826430 0.000000 9 H 3.916953 4.621353 2.684300 0.000000 10 H 3.396478 5.304056 4.600953 2.494645 0.000000 11 H 2.137974 4.601026 5.303948 4.307890 2.463649 12 H 1.089891 2.684308 4.621258 5.006659 4.307894 13 H 3.447424 1.085877 2.711670 4.960074 6.025604 14 H 4.249773 2.711771 1.085888 3.696662 5.561091 15 H 4.616463 3.887499 1.084006 2.486165 4.779059 16 H 2.715202 1.084002 3.887483 5.556196 5.915354 17 S 3.902699 2.368238 2.367730 4.401491 5.687709 18 O 5.127455 3.102749 3.102936 5.512780 7.034084 19 O 3.952381 3.214721 3.213753 4.446945 5.357750 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 H 5.561218 3.696898 0.000000 14 H 6.025659 4.960237 2.184482 0.000000 15 H 5.915002 5.555932 3.741598 1.796623 0.000000 16 H 4.779338 2.486284 1.796556 3.741642 4.931139 17 S 5.687538 4.401282 2.479465 2.479209 2.968716 18 O 7.033733 5.512064 2.737711 2.737981 3.575844 19 O 5.357645 4.447067 3.678117 3.677571 3.603836 16 17 18 19 16 H 0.000000 17 S 2.969333 0.000000 18 O 3.575403 1.425705 0.000000 19 O 3.605303 1.423934 2.567627 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 0.655961 -0.730137 -0.645061 2 6 0 0.655964 0.729715 -0.645447 3 6 0 1.801667 1.413510 -0.059347 4 6 0 2.852836 0.724039 0.446085 5 6 0 2.852703 -0.723945 0.446714 6 6 0 1.801483 -1.413656 -0.058275 7 6 0 -0.485199 -1.413519 -0.990734 8 6 0 -0.485278 1.412912 -0.991000 9 1 0 1.784051 2.503259 -0.060004 10 1 0 3.719679 1.231974 0.867592 11 1 0 3.719362 -1.231674 0.868846 12 1 0 1.783641 -2.503400 -0.057978 13 1 0 -1.177571 -1.092591 -1.763234 14 1 0 -1.177601 1.091892 -1.763521 15 1 0 -0.601648 2.465295 -0.758584 16 1 0 -0.601722 -2.465844 -0.758153 17 16 0 -1.810750 0.000213 0.370451 18 8 0 -3.125887 -0.000506 -0.180048 19 8 0 -1.421238 0.001028 1.740075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053704 0.7011644 0.6546643 ********************************************************************** 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 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 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 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948778 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125504 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 4.412613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412665 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 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 0.844513 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.824313 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659612 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672857 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643915 Mulliken charges: 1 1 C 0.051222 2 C 0.051208 3 C -0.172158 4 C -0.125517 5 C -0.125504 6 C -0.172172 7 C -0.412613 8 C -0.412665 9 H 0.155483 10 H 0.150226 11 H 0.150226 12 H 0.155487 13 H 0.175687 14 H 0.175697 15 H 0.165892 16 H 0.165885 17 S 1.340388 18 O -0.672857 19 O -0.643915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051222 2 C 0.051208 3 C -0.016675 4 C 0.024708 5 C 0.024722 6 C -0.016685 7 C -0.071041 8 C -0.071076 17 S 1.340388 18 O -0.672857 19 O -0.643915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2209 Y= -0.0001 Z= -1.9535 Tot= 3.7670 N-N= 3.377152842147D+02 E-N=-6.035294992658D+02 KE=-3.434134890787D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|MN915|14-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.9739228081,-0.2216983985,-0. 4595379526|C,-1.9603013091,1.2375618358,-0.4202534498|C,-0.772990101,1 .8961454775,0.1091650695|C,0.3019724205,1.1849834902,0.5268873344|C,0. 2883467941,-0.262418794,0.488176444|C,-0.799527613,-0.9298804072,0.033 4221578|C,-3.141259512,-0.8865680774,-0.7493996177|C,-3.1149399631,1.9 387031406,-0.6728553828|H,-0.78042633,2.9855963003,0.1392573168|H,1.19 87993903,1.6744561526,0.9053071118|H,1.1755388301,-0.7882071793,0.8396 319783|H,-0.8274973675,-2.019048231,0.0052548803|H,-3.8787729344,-0.53 91127895,-1.4666712348|H,-3.8584047108,1.6444756081,-1.407595243|H,-3. 206306872,2.9850914359,-0.4049124197|H,-3.2524385074,-1.9440227678,-0. 5384749463|S,-4.3634084975,0.4988952226,0.7322866997|O,-5.711126606,0. 5234016393,0.2678611469|O,-3.8867703132,0.4587934719,2.0734791072||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=4.294e-009|RMSF=1.32 8e-005|Dipole=1.2151837,0.0116454,-0.8483557|PG=C01 [X(C8H8O2S1)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 12 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:54:14 2017. 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9739228081,-0.2216983985,-0.4595379526 C,0,-1.9603013091,1.2375618358,-0.4202534498 C,0,-0.772990101,1.8961454775,0.1091650695 C,0,0.3019724205,1.1849834902,0.5268873344 C,0,0.2883467941,-0.262418794,0.488176444 C,0,-0.799527613,-0.9298804072,0.0334221578 C,0,-3.141259512,-0.8865680774,-0.7493996177 C,0,-3.1149399631,1.9387031406,-0.6728553828 H,0,-0.78042633,2.9855963003,0.1392573168 H,0,1.1987993903,1.6744561526,0.9053071118 H,0,1.1755388301,-0.7882071793,0.8396319783 H,0,-0.8274973675,-2.019048231,0.0052548803 H,0,-3.8787729344,-0.5391127895,-1.4666712348 H,0,-3.8584047108,1.6444756081,-1.407595243 H,0,-3.206306872,2.9850914359,-0.4049124197 H,0,-3.2524385074,-1.9440227678,-0.5384749463 S,0,-4.3634084975,0.4988952226,0.7322866997 O,0,-5.711126606,0.5234016393,0.2678611469 O,0,-3.8867703132,0.4587934719,2.0734791072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 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(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3682 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3677 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9781 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8141 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3826 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9769 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1428 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5944 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4117 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4381 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1538 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.199 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3384 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7779 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 82.8526 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 113.3299 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1508 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 121.1896 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3574 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 111.783 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 82.8636 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 113.3197 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2823 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 107.1023 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 113.583 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 107.1378 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 113.553 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.589 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0165 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.721 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7608 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0233 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4619 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5192 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0369 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9442 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8087 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.9656 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4591 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.8044 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.4212 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.9278 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4407 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5453 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.009 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9769 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8512 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.9472 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.443 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.769 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.4326 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9368 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4909 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.7997 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5374 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.172 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0085 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7081 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7288 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0121 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.487 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5363 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8074 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1694 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4111 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 153.6785 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -58.5023 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -73.855 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 29.4124 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 177.2316 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 175.4664 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -81.2662 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 66.5529 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.4051 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -153.6261 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 58.5465 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 73.8548 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) -29.3662 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -177.1936 calculate D2E/DX2 analytically ! ! D52 D(15,8,17,7) -175.4566 calculate D2E/DX2 analytically ! ! D53 D(15,8,17,18) 81.3224 calculate D2E/DX2 analytically ! ! D54 D(15,8,17,19) -66.5051 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 -1.973923 -0.221698 -0.459538 2 6 0 -1.960301 1.237562 -0.420253 3 6 0 -0.772990 1.896145 0.109165 4 6 0 0.301972 1.184983 0.526887 5 6 0 0.288347 -0.262419 0.488176 6 6 0 -0.799528 -0.929880 0.033422 7 6 0 -3.141260 -0.886568 -0.749400 8 6 0 -3.114940 1.938703 -0.672855 9 1 0 -0.780426 2.985596 0.139257 10 1 0 1.198799 1.674456 0.905307 11 1 0 1.175539 -0.788207 0.839632 12 1 0 -0.827497 -2.019048 0.005255 13 1 0 -3.878773 -0.539113 -1.466671 14 1 0 -3.858405 1.644476 -1.407595 15 1 0 -3.206307 2.985091 -0.404912 16 1 0 -3.252439 -1.944023 -0.538475 17 16 0 -4.363408 0.498895 0.732287 18 8 0 -5.711127 0.523402 0.267861 19 8 0 -3.886770 0.458793 2.073479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500185 1.457300 0.000000 4 C 2.851576 2.453105 1.354912 0.000000 5 C 2.453097 2.851597 2.435053 1.447984 0.000000 6 C 1.457304 2.500205 2.827165 2.435048 1.354909 7 C 1.374317 2.452535 3.753575 4.216169 3.699102 8 C 2.452501 1.374262 2.469432 3.699022 4.216076 9 H 3.474152 2.181922 1.089892 2.136364 3.437095 10 H 3.940098 3.453680 2.137976 1.089534 2.180460 11 H 3.453677 3.940120 3.396483 2.180461 1.089534 12 H 2.181923 3.474163 3.916952 3.437095 2.136368 13 H 2.177963 2.816398 4.249662 4.942208 4.611169 14 H 2.816503 2.177893 3.447272 4.611084 4.942241 15 H 3.435878 2.146305 2.714979 4.051748 4.853507 16 H 2.146447 3.435997 4.616708 4.853814 4.052032 17 S 2.765745 2.765665 3.902780 4.720030 4.719959 18 O 3.879559 3.879719 5.127846 6.054927 6.054728 19 O 3.246264 3.245992 3.952232 4.523811 4.523819 6 7 8 9 10 6 C 0.000000 7 C 2.469493 0.000000 8 C 3.753496 2.826430 0.000000 9 H 3.916953 4.621353 2.684300 0.000000 10 H 3.396478 5.304056 4.600953 2.494645 0.000000 11 H 2.137974 4.601026 5.303948 4.307890 2.463649 12 H 1.089891 2.684308 4.621258 5.006659 4.307894 13 H 3.447424 1.085877 2.711670 4.960074 6.025604 14 H 4.249773 2.711771 1.085888 3.696662 5.561091 15 H 4.616463 3.887499 1.084006 2.486165 4.779059 16 H 2.715202 1.084002 3.887483 5.556196 5.915354 17 S 3.902699 2.368238 2.367730 4.401491 5.687709 18 O 5.127455 3.102749 3.102936 5.512780 7.034084 19 O 3.952381 3.214721 3.213753 4.446945 5.357750 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 H 5.561218 3.696898 0.000000 14 H 6.025659 4.960237 2.184482 0.000000 15 H 5.915002 5.555932 3.741598 1.796623 0.000000 16 H 4.779338 2.486284 1.796556 3.741642 4.931139 17 S 5.687538 4.401282 2.479465 2.479209 2.968716 18 O 7.033733 5.512064 2.737711 2.737981 3.575844 19 O 5.357645 4.447067 3.678117 3.677571 3.603836 16 17 18 19 16 H 0.000000 17 S 2.969333 0.000000 18 O 3.575403 1.425705 0.000000 19 O 3.605303 1.423934 2.567627 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 0.655961 -0.730137 -0.645061 2 6 0 0.655964 0.729715 -0.645447 3 6 0 1.801667 1.413510 -0.059347 4 6 0 2.852836 0.724039 0.446085 5 6 0 2.852703 -0.723945 0.446714 6 6 0 1.801483 -1.413656 -0.058275 7 6 0 -0.485199 -1.413519 -0.990734 8 6 0 -0.485278 1.412912 -0.991000 9 1 0 1.784051 2.503259 -0.060004 10 1 0 3.719679 1.231974 0.867592 11 1 0 3.719362 -1.231674 0.868846 12 1 0 1.783641 -2.503400 -0.057978 13 1 0 -1.177571 -1.092591 -1.763234 14 1 0 -1.177601 1.091892 -1.763521 15 1 0 -0.601648 2.465295 -0.758584 16 1 0 -0.601722 -2.465844 -0.758153 17 16 0 -1.810750 0.000213 0.370451 18 8 0 -3.125887 -0.000506 -0.180048 19 8 0 -1.421238 0.001028 1.740075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053704 0.7011644 0.6546643 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 337.7152842147 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: "H:\Labs\Year 3\Computational\Exercises\3\Chele_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176461113E-02 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -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=5.11D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.95D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.58D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.35D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.21D-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=2.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.13D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.75D-09 Max=4.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 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 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948778 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125504 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 4.412613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412665 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 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 0.844513 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.824313 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659612 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672857 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643915 Mulliken charges: 1 1 C 0.051222 2 C 0.051208 3 C -0.172158 4 C -0.125517 5 C -0.125504 6 C -0.172172 7 C -0.412613 8 C -0.412665 9 H 0.155483 10 H 0.150226 11 H 0.150226 12 H 0.155487 13 H 0.175687 14 H 0.175697 15 H 0.165892 16 H 0.165885 17 S 1.340388 18 O -0.672857 19 O -0.643915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051222 2 C 0.051208 3 C -0.016675 4 C 0.024708 5 C 0.024722 6 C -0.016685 7 C -0.071041 8 C -0.071076 17 S 1.340388 18 O -0.672857 19 O -0.643915 APT charges: 1 1 C -0.081928 2 C -0.082089 3 C -0.166411 4 C -0.161603 5 C -0.161540 6 C -0.166485 7 C -0.264651 8 C -0.264660 9 H 0.179001 10 H 0.190466 11 H 0.190459 12 H 0.179005 13 H 0.123241 14 H 0.123243 15 H 0.220294 16 H 0.220280 17 S 1.671451 18 O -0.955884 19 O -0.792251 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081928 2 C -0.082089 3 C 0.012589 4 C 0.028863 5 C 0.028919 6 C 0.012520 7 C 0.078871 8 C 0.078877 17 S 1.671451 18 O -0.955884 19 O -0.792251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2209 Y= -0.0001 Z= -1.9535 Tot= 3.7670 N-N= 3.377152842147D+02 E-N=-6.035294992789D+02 KE=-3.434134890755D+01 Exact polarizability: 160.790 0.003 107.374 19.757 0.012 61.755 Approx polarizability: 131.080 0.020 83.337 27.283 0.010 56.597 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 --- -486.7177 -2.1106 -1.0946 -0.0183 0.0447 0.8445 Low frequencies --- 2.0666 73.6436 77.7695 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1798478 77.6695677 29.4714407 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 -- -486.7177 73.6436 77.7695 Red. masses -- 5.9706 7.6300 6.2036 Frc consts -- 0.8333 0.0244 0.0221 IR Inten -- 10.2264 3.4651 1.5941 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 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 0.10 -0.08 -0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 4 5 6 A A A Frequencies -- 97.9470 149.9380 165.3883 Red. masses -- 6.5301 10.1533 4.0966 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4895 4.9935 16.5007 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 0.22 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.24 -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 -0.19 15 1 -0.17 -0.18 -0.07 0.07 0.00 0.03 0.14 0.08 -0.40 16 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 7 8 9 A A A Frequencies -- 227.6330 241.4330 287.6570 Red. masses -- 5.2896 13.2159 3.8462 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2515 83.8197 24.9258 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 0.38 -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 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 19 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 10 11 12 A A A Frequencies -- 366.2042 410.2157 442.5035 Red. masses -- 3.6329 2.5421 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4813 0.5063 0.9949 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 0.07 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 -0.09 -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 -0.09 0.49 11 1 0.02 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 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2765 486.3410 558.3645 Red. masses -- 2.9832 4.8319 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.0969 0.3611 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 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 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -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 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 708.2506 729.4229 741.3135 Red. masses -- 3.1351 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0287 3.3426 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 0.00 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 0.28 -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 1 0.02 -0.06 0.17 -0.18 -0.10 0.38 0.23 0.13 -0.45 16 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0094 820.6284 859.5113 Red. masses -- 1.2593 5.6165 2.7378 Frc consts -- 0.4904 2.2285 1.1917 IR Inten -- 73.9839 2.3838 6.3405 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 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3079 944.5268 955.8846 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6576 7.1874 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 -0.04 -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 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 16 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6578 976.1875 985.6460 Red. masses -- 1.6693 2.9027 1.6946 Frc consts -- 0.9001 1.6297 0.9700 IR Inten -- 21.4028 194.8348 0.0189 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 -0.05 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.31 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 0.02 -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 1 0.18 0.05 -0.08 -0.02 -0.15 0.39 -0.06 0.00 -0.02 16 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1225 1049.1048 1103.5135 Red. masses -- 1.7312 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3300 2.1907 3.3076 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 1 0.25 0.14 -0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 17 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0159 1193.3603 1223.2060 Red. masses -- 1.3488 1.0583 17.7547 Frc consts -- 1.0786 0.8880 15.6517 IR Inten -- 11.2413 1.5632 220.8412 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 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8156 1304.7030 1314.1191 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4106 56.0460 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 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7745 1381.9392 1449.3148 Red. masses -- 2.0054 1.9509 6.6479 Frc consts -- 2.1686 2.1951 8.2274 IR Inten -- 0.1102 1.9060 28.9141 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 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3888 1640.6102 1652.0072 Red. masses -- 7.0145 9.5787 9.8628 Frc consts -- 9.7048 15.1904 15.8590 IR Inten -- 73.3676 3.5685 2.3331 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 0.07 -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 -0.09 -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 0.30 -0.19 0.11 0.13 -0.08 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 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2868 2698.7490 2702.1471 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6944 4.7118 IR Inten -- 0.4878 17.2706 90.0051 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 0.02 -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 -0.03 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 0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0367 2748.4209 2753.7122 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4839 53.1528 58.9763 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 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0170 2761.6575 2770.5894 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0463 249.3814 21.1577 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 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 16 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.954042573.920152756.74290 X 0.99977 0.00001 0.02126 Y -0.00001 1.00000 -0.00012 Z -0.02126 0.00012 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): 2.00537 0.70116 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55387 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.96 111.89 140.92 215.73 237.96 (Kelvin) 327.51 347.37 413.87 526.89 590.21 636.66 646.41 699.74 803.36 1019.01 1049.48 1066.58 1169.74 1180.70 1236.64 1286.71 1358.96 1375.30 1376.42 1404.51 1418.12 1474.92 1509.43 1587.71 1676.20 1716.98 1759.92 1825.54 1877.17 1890.72 1949.22 1988.30 2085.24 2204.76 2360.47 2376.87 2488.05 3882.89 3887.78 3948.05 3954.36 3961.97 3972.48 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 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 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.946 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 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 0.188522D-43 -43.724639 -100.679701 Total V=0 0.613334D+17 16.787697 38.655101 Vib (Bot) 0.243442D-57 -57.613605 -132.660228 Vib (Bot) 1 0.279914D+01 0.447024 1.029311 Vib (Bot) 2 0.264903D+01 0.423087 0.974193 Vib (Bot) 3 0.209612D+01 0.321415 0.740087 Vib (Bot) 4 0.135238D+01 0.131098 0.301863 Vib (Bot) 5 0.122031D+01 0.086471 0.199107 Vib (Bot) 6 0.866137D+00 -0.062413 -0.143712 Vib (Bot) 7 0.811623D+00 -0.090646 -0.208719 Vib (Bot) 8 0.665643D+00 -0.176759 -0.407002 Vib (Bot) 9 0.498436D+00 -0.302391 -0.696281 Vib (Bot) 10 0.431221D+00 -0.365300 -0.841134 Vib (Bot) 11 0.389887D+00 -0.409062 -0.941899 Vib (Bot) 12 0.381921D+00 -0.418027 -0.962543 Vib (Bot) 13 0.342012D+00 -0.465958 -1.072909 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792010D+03 2.898731 6.674574 Vib (V=0) 1 0.334344D+01 0.524194 1.207001 Vib (V=0) 2 0.319580D+01 0.504580 1.161839 Vib (V=0) 3 0.265493D+01 0.424052 0.976417 Vib (V=0) 4 0.194185D+01 0.288215 0.663639 Vib (V=0) 5 0.181877D+01 0.259779 0.598162 Vib (V=0) 6 0.150010D+01 0.176119 0.405530 Vib (V=0) 7 0.145327D+01 0.162348 0.373819 Vib (V=0) 8 0.133251D+01 0.124672 0.287068 Vib (V=0) 9 0.120600D+01 0.081348 0.187310 Vib (V=0) 10 0.116027D+01 0.064558 0.148650 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112918D+01 0.052762 0.121489 Vib (V=0) 13 0.110578D+01 0.043670 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 0.904591D+06 5.956452 13.715238 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038126 -0.000023795 -0.000028246 2 6 0.000039937 -0.000026646 0.000009552 3 6 0.000004223 0.000000600 0.000003129 4 6 0.000001049 0.000000285 -0.000000274 5 6 0.000000809 0.000001206 0.000004835 6 6 -0.000005558 -0.000001202 -0.000000622 7 6 0.000033628 0.000029065 0.000024065 8 6 -0.000030301 0.000017682 -0.000016505 9 1 -0.000001110 -0.000000028 0.000002590 10 1 -0.000000269 0.000000183 0.000000816 11 1 0.000001262 -0.000000165 -0.000002703 12 1 0.000000474 -0.000000112 -0.000000941 13 1 0.000000025 -0.000000050 -0.000002982 14 1 -0.000005864 0.000003429 -0.000002618 15 1 -0.000003043 0.000003602 -0.000004530 16 1 0.000007595 0.000005364 0.000002888 17 16 0.000007089 -0.000013831 0.000005649 18 8 -0.000001067 0.000006973 0.000001239 19 8 -0.000010756 -0.000002562 0.000004657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039937 RMS 0.000013276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047707 RMS 0.000007295 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 --- -0.04197 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 --- 0.04549 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12197 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27709 Eigenvalues --- 0.27990 0.31688 0.35718 0.39205 0.42878 Eigenvalues --- 0.49760 0.52288 0.57014 0.60771 0.63733 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R15 R18 D19 D9 D22 1 -0.56795 -0.56790 -0.24232 0.24221 -0.19992 D12 A31 A29 A23 R5 1 0.19981 0.12035 0.10389 0.10375 0.09792 Angle between quadratic step and forces= 73.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027228 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59708 -0.00005 0.00000 -0.00005 -0.00005 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59698 0.00004 0.00000 0.00005 0.00005 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R14 2.04847 -0.00001 0.00000 0.00000 0.00000 2.04847 R15 4.47532 0.00000 0.00000 -0.00048 -0.00048 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47436 0.00001 0.00000 0.00048 0.00048 4.47484 R19 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11851 A4 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09117 -0.00001 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00001 0.00000 0.00000 0.00000 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 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11532 -0.00001 0.00000 -0.00011 -0.00011 2.11521 A21 1.59416 0.00002 0.00000 0.00025 0.00025 1.59440 A22 1.95089 0.00000 0.00000 0.00002 0.00002 1.95092 A23 1.44605 0.00000 0.00000 0.00009 0.00009 1.44614 A24 1.97798 -0.00001 0.00000 -0.00009 -0.00009 1.97789 A25 2.16684 0.00000 0.00000 0.00005 0.00005 2.16689 A26 2.11516 0.00000 0.00000 0.00005 0.00005 2.11521 A27 1.59449 0.00000 0.00000 -0.00008 -0.00008 1.59440 A28 1.95098 0.00000 0.00000 -0.00007 -0.00007 1.95092 A29 1.44624 0.00000 0.00000 -0.00010 -0.00010 1.44614 A30 1.97780 0.00000 0.00000 0.00008 0.00008 1.97789 A31 1.27902 -0.00001 0.00000 -0.00002 -0.00002 1.27900 A32 1.86929 0.00001 0.00000 0.00012 0.00012 1.86940 A33 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A34 1.86991 -0.00001 0.00000 -0.00050 -0.00050 1.86940 A35 1.98187 0.00001 0.00000 0.00054 0.00054 1.98241 A36 2.24430 -0.00001 0.00000 -0.00011 -0.00011 2.24419 D1 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D2 -2.96219 0.00000 0.00000 -0.00025 -0.00025 -2.96244 D3 2.96288 0.00000 0.00000 -0.00044 -0.00044 2.96244 D4 0.00041 -0.00001 0.00000 -0.00041 -0.00041 0.00000 D5 -0.02551 0.00000 0.00000 0.00017 0.00017 -0.02534 D6 3.13320 0.00000 0.00000 0.00020 0.00020 3.13341 D7 -2.98516 0.00000 0.00000 0.00033 0.00033 -2.98483 D8 0.17356 0.00000 0.00000 0.00036 0.00036 0.17392 D9 0.64243 0.00001 0.00000 0.00047 0.00047 0.64290 D10 -2.86174 0.00000 0.00000 0.00017 0.00017 -2.86157 D11 -0.79341 0.00000 0.00000 0.00019 0.00019 -0.79322 D12 -2.68439 0.00000 0.00000 0.00031 0.00031 -2.68408 D13 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D14 2.16295 0.00000 0.00000 0.00003 0.00003 2.16298 D15 0.02514 0.00000 0.00000 0.00020 0.00020 0.02534 D16 -3.13366 0.00000 0.00000 0.00025 0.00025 -3.13341 D17 2.98467 0.00000 0.00000 0.00016 0.00016 2.98483 D18 -0.17413 0.00000 0.00000 0.00021 0.00021 -0.17392 D19 -0.64318 0.00000 0.00000 0.00027 0.00027 -0.64290 D20 2.86142 0.00000 0.00000 0.00015 0.00015 2.86157 D21 0.79313 0.00000 0.00000 0.00009 0.00009 0.79322 D22 2.68377 0.00000 0.00000 0.00031 0.00031 2.68408 D23 -0.09482 0.00000 0.00000 0.00019 0.00019 -0.09463 D24 -2.16310 0.00000 0.00000 0.00013 0.00013 -2.16298 D25 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D26 3.12064 0.00000 0.00000 0.00004 0.00004 3.12068 D27 3.13352 0.00000 0.00000 -0.00003 -0.00003 3.13348 D28 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D29 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D30 -3.13650 0.00000 0.00000 -0.00020 -0.00020 -3.13670 D31 3.13686 0.00000 0.00000 -0.00016 -0.00016 3.13670 D32 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.13350 0.00000 0.00000 0.00001 0.00001 -3.13348 D35 -3.12078 0.00000 0.00000 0.00010 0.00010 -3.12068 D36 0.00296 0.00000 0.00000 0.00006 0.00006 0.00302 D37 0.87984 0.00001 0.00000 -0.00011 -0.00011 0.87973 D38 2.68220 0.00000 0.00000 -0.00068 -0.00068 2.68152 D39 -1.02106 0.00000 0.00000 -0.00070 -0.00070 -1.02175 D40 -1.28901 0.00001 0.00000 -0.00007 -0.00007 -1.28909 D41 0.51334 0.00000 0.00000 -0.00064 -0.00064 0.51270 D42 3.09327 0.00000 0.00000 -0.00066 -0.00066 3.09261 D43 3.06247 0.00000 0.00000 -0.00014 -0.00014 3.06233 D44 -1.41836 0.00000 0.00000 -0.00071 -0.00071 -1.41907 D45 1.16157 -0.00001 0.00000 -0.00072 -0.00072 1.16084 D46 -0.87974 0.00001 0.00000 0.00000 0.00000 -0.87973 D47 -2.68128 0.00000 0.00000 -0.00023 -0.00023 -2.68151 D48 1.02183 0.00000 0.00000 -0.00007 -0.00007 1.02176 D49 1.28901 0.00001 0.00000 0.00008 0.00008 1.28909 D50 -0.51254 0.00000 0.00000 -0.00016 -0.00016 -0.51270 D51 -3.09261 0.00000 0.00000 0.00000 0.00000 -3.09261 D52 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D53 1.41934 0.00000 0.00000 -0.00027 -0.00027 1.41907 D54 -1.16073 0.00000 0.00000 -0.00011 -0.00011 -1.16084 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-2.684467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3682 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3677 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9781 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8141 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3826 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9769 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1428 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4117 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4381 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1538 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.199 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3384 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7779 -DE/DX = 0.0 ! ! A23 A(13,7,17) 82.8526 -DE/DX = 0.0 ! ! A24 A(16,7,17) 113.3299 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1508 -DE/DX = 0.0 ! ! A26 A(2,8,15) 121.1896 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3574 -DE/DX = 0.0 ! ! A28 A(14,8,15) 111.783 -DE/DX = 0.0 ! ! A29 A(14,8,17) 82.8636 -DE/DX = 0.0 ! ! A30 A(15,8,17) 113.3197 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2823 -DE/DX = 0.0 ! ! A32 A(7,17,18) 107.1023 -DE/DX = 0.0 ! ! A33 A(7,17,19) 113.583 -DE/DX = 0.0 ! ! A34 A(8,17,18) 107.1378 -DE/DX = 0.0 ! ! A35 A(8,17,19) 113.553 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.589 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0165 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.721 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7608 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0233 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4619 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5192 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0369 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9442 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8087 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.9656 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4591 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8044 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4212 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.9278 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4407 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5453 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.009 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9769 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8512 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.9472 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.443 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.769 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4326 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9368 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4909 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.7997 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5374 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.172 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0085 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7081 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7288 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0121 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.487 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5363 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8074 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1694 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4111 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 153.6785 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -58.5023 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -73.855 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 29.4124 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 177.2316 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 175.4664 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -81.2662 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 66.5529 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4051 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -153.6261 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 58.5465 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 73.8548 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) -29.3662 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -177.1936 -DE/DX = 0.0 ! ! D52 D(15,8,17,7) -175.4566 -DE/DX = 0.0 ! ! D53 D(15,8,17,18) 81.3224 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:55:00 2017.