Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9572. 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 24-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break T S.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt=(calcfc,ts,noeigen) pm6 geom=connectivity ----------------------------------------------- 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=2,140=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=1,135=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 -2.84037 0.72545 0.45669 C -1.79687 1.41501 -0.05885 C -0.65114 0.73331 -0.65546 C -0.65113 -0.73328 -0.65548 C -1.79685 -1.41501 -0.05889 C -2.84036 -0.72548 0.45667 H -3.70383 1.231 0.88784 H -1.78006 2.50496 -0.06065 H -1.78003 -2.50496 -0.06072 H -3.70382 -1.23105 0.88781 C 0.47535 -1.41859 -1.01651 H 1.19451 -1.07919 -1.75545 H 0.58472 -2.47699 -0.80805 C 0.47536 1.41865 -1.01648 H 0.58474 2.47703 -0.80799 H 1.19454 1.07926 -1.75541 S 1.80999 -0.00001 0.38572 O 1.40676 -0.00003 1.74984 O 3.11891 -0.00001 -0.17598 Add virtual bond connecting atoms S17 and C11 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H12 Dist= 4.68D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.54D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3528 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4509 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4666 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3671 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3671 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.4 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4755 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0843 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4755 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4225 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.644 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7085 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.647 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5219 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4782 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9941 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8224 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.3493 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.0857 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8228 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0857 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.349 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5219 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9941 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4782 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.644 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6471 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.7085 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 124.6748 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.4448 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 90.437 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.6691 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 114.1138 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 121.4451 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 124.6752 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 90.4362 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.6688 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 114.1142 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 72.4693 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.2996 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.7443 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 106.2977 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.2991 calculate D2E/DX2 analytically ! ! A34 A(12,17,16) 51.6932 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 139.3746 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 83.5339 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 113.7445 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 106.2974 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.3748 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 83.5335 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 129.6933 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2606 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.6413 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.991 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1071 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7584 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7584 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -171.3595 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.6369 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 9.5037 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -170.2631 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 170.2629 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -0.0002 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 4.4327 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -157.2431 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,17) 123.3505 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) -165.4802 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) 32.844 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,17) -46.5624 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6369 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.3597 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.5035 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -32.845 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 165.4808 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 46.563 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 157.2418 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -4.4324 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -123.3502 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2605 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.991 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6414 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1071 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,14) -51.1645 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) -77.984 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) 57.6415 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) -153.5363 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) -176.2629 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,16) 156.9175 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -67.4569 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 81.3653 calculate D2E/DX2 analytically ! ! D45 D(3,14,17,11) 51.1639 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,12) 77.9833 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) -57.6418 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) 153.536 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 176.2624 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,12) -156.9182 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,18) 67.4567 calculate D2E/DX2 analytically ! ! D52 D(15,14,17,19) -81.3655 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 -2.840369 0.725452 0.456692 2 6 0 -1.796865 1.415008 -0.058851 3 6 0 -0.651137 0.733307 -0.655464 4 6 0 -0.651134 -0.733281 -0.655481 5 6 0 -1.796852 -1.415008 -0.058887 6 6 0 -2.840362 -0.725475 0.456674 7 1 0 -3.703834 1.231002 0.887837 8 1 0 -1.780055 2.504962 -0.060653 9 1 0 -1.780031 -2.504961 -0.060718 10 1 0 -3.703822 -1.231045 0.887806 11 6 0 0.475348 -1.418594 -1.016514 12 1 0 1.194508 -1.079190 -1.755451 13 1 0 0.584721 -2.476988 -0.808050 14 6 0 0.475362 1.418645 -1.016483 15 1 0 0.584739 2.477034 -0.807988 16 1 0 1.194539 1.079260 -1.755414 17 16 0 1.809992 -0.000008 0.385724 18 8 0 1.406764 -0.000029 1.749844 19 8 0 3.118914 -0.000005 -0.175979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.455543 1.460601 0.000000 4 C 2.856148 2.506753 1.466588 0.000000 5 C 2.436456 2.830016 2.506756 1.460598 0.000000 6 C 1.450927 2.436456 2.856152 2.455538 1.352839 7 H 1.089513 2.136962 3.456651 3.944517 3.396209 8 H 2.135080 1.090085 2.183350 3.480589 3.920006 9 H 3.439127 3.920006 3.480590 2.183346 1.090084 10 H 2.181580 3.396210 3.944521 3.456647 2.136962 11 C 4.214410 3.756244 2.455607 1.367099 2.465757 12 H 4.942726 4.248269 2.810965 2.176231 3.455335 13 H 4.856587 4.623947 3.443345 2.142692 2.713105 14 C 3.693891 2.465783 1.367122 2.455626 3.756266 15 H 4.049546 2.713143 2.142717 3.443365 4.623972 16 H 4.615092 3.455365 2.176257 2.810990 4.248293 17 S 4.707142 3.899915 2.771097 2.771090 3.899901 18 O 4.498522 3.941693 3.249345 3.249337 3.941678 19 O 6.036523 5.116724 3.870522 3.870514 5.116708 6 7 8 9 10 6 C 0.000000 7 H 2.181579 0.000000 8 H 3.439128 2.494701 0.000000 9 H 2.135080 4.307922 5.009923 0.000000 10 H 1.089513 2.462047 4.307923 2.494701 0.000000 11 C 3.693864 5.302120 4.625452 2.679641 4.596419 12 H 4.615061 6.026418 4.956462 3.708480 5.568079 13 H 4.049508 5.917510 5.565123 2.480189 4.777018 14 C 4.214436 4.596447 2.679664 4.625470 5.302146 15 H 4.856619 4.777057 2.480230 5.565144 5.917544 16 H 4.942755 5.568111 3.708511 4.956481 6.026447 17 S 4.707136 5.671841 4.400291 4.400269 5.671832 18 O 4.498515 5.326979 4.439448 4.439424 5.326969 19 O 6.036516 7.014055 5.503459 5.503431 7.014045 11 12 13 14 15 11 C 0.000000 12 H 1.085548 0.000000 13 H 1.084259 1.795341 0.000000 14 C 2.837239 2.702300 3.902738 0.000000 15 H 3.902738 3.730447 4.954022 1.084260 0.000000 16 H 2.702311 2.158450 3.730453 1.085549 1.795340 17 S 2.399986 2.475497 3.010285 2.400000 3.010304 18 O 3.245397 3.673790 3.654299 3.245414 3.654322 19 O 3.115660 2.713432 3.599596 3.115667 3.599611 16 17 18 19 16 H 0.000000 17 S 2.475495 0.000000 18 O 3.673791 1.422468 0.000000 19 O 2.713420 1.424355 2.576869 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 -2.840369 0.725452 0.456692 2 6 0 -1.796865 1.415008 -0.058851 3 6 0 -0.651137 0.733307 -0.655464 4 6 0 -0.651134 -0.733281 -0.655481 5 6 0 -1.796852 -1.415008 -0.058887 6 6 0 -2.840362 -0.725475 0.456674 7 1 0 -3.703834 1.231002 0.887837 8 1 0 -1.780055 2.504962 -0.060653 9 1 0 -1.780031 -2.504961 -0.060718 10 1 0 -3.703822 -1.231045 0.887806 11 6 0 0.475348 -1.418594 -1.016514 12 1 0 1.194508 -1.079190 -1.755451 13 1 0 0.584721 -2.476988 -0.808050 14 6 0 0.475362 1.418645 -1.016483 15 1 0 0.584739 2.477034 -0.807988 16 1 0 1.194539 1.079260 -1.755414 17 16 0 1.809992 -0.000008 0.385724 18 8 0 1.406764 -0.000029 1.749844 19 8 0 3.118914 -0.000005 -0.175979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9776805 0.7024335 0.6575816 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 337.5538540046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368446847722E-02 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.70D-08 Max=8.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17813 -1.10892 -1.09301 -1.03206 -0.99869 Alpha occ. eigenvalues -- -0.91163 -0.85772 -0.78176 -0.73639 -0.73061 Alpha occ. eigenvalues -- -0.64126 -0.62057 -0.60243 -0.55281 -0.55247 Alpha occ. eigenvalues -- -0.54178 -0.53767 -0.53232 -0.52074 -0.51072 Alpha occ. eigenvalues -- -0.48241 -0.46650 -0.44273 -0.43367 -0.43052 Alpha occ. eigenvalues -- -0.41481 -0.40133 -0.33005 -0.32978 Alpha virt. eigenvalues -- -0.05276 -0.01501 0.01756 0.02750 0.04350 Alpha virt. eigenvalues -- 0.08169 0.10368 0.12931 0.13326 0.14643 Alpha virt. eigenvalues -- 0.15856 0.17092 0.17721 0.18397 0.19707 Alpha virt. eigenvalues -- 0.19770 0.20257 0.20415 0.20836 0.21374 Alpha virt. eigenvalues -- 0.21492 0.21495 0.22090 0.29303 0.29756 Alpha virt. eigenvalues -- 0.30432 0.30753 0.34143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124345 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943850 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943849 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124344 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.849641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844191 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844191 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849641 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405818 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823713 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834293 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405813 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834294 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823715 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.708667 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631865 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.660777 Mulliken charges: 1 1 C -0.124345 2 C -0.173495 3 C 0.056150 4 C 0.056151 5 C -0.173496 6 C -0.124344 7 H 0.150359 8 H 0.155809 9 H 0.155809 10 H 0.150359 11 C -0.405818 12 H 0.176287 13 H 0.165707 14 C -0.405813 15 H 0.165706 16 H 0.176285 17 S 1.291333 18 O -0.631865 19 O -0.660777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026014 2 C -0.017686 3 C 0.056150 4 C 0.056151 5 C -0.017687 6 C 0.026015 11 C -0.063824 14 C -0.063822 17 S 1.291333 18 O -0.631865 19 O -0.660777 APT charges: 1 1 C -0.124345 2 C -0.173495 3 C 0.056150 4 C 0.056151 5 C -0.173496 6 C -0.124344 7 H 0.150359 8 H 0.155809 9 H 0.155809 10 H 0.150359 11 C -0.405818 12 H 0.176287 13 H 0.165707 14 C -0.405813 15 H 0.165706 16 H 0.176285 17 S 1.291333 18 O -0.631865 19 O -0.660777 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026014 2 C -0.017686 3 C 0.056150 4 C 0.056151 5 C -0.017687 6 C 0.026015 11 C -0.063824 14 C -0.063822 17 S 1.291333 18 O -0.631865 19 O -0.660777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2644 Y= 0.0000 Z= -1.9192 Tot= 3.7867 N-N= 3.375538540046D+02 E-N=-6.032153772743D+02 KE=-3.433800644108D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.929 0.001 80.337 -30.982 0.000 56.404 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 0.000006999 -0.000098653 -0.000005624 2 6 -0.000006726 0.000110999 0.000037150 3 6 0.000050603 -0.000061304 -0.000064573 4 6 0.000033340 0.000076735 -0.000059568 5 6 -0.000010770 -0.000110972 0.000039305 6 6 0.000006350 0.000098492 -0.000005472 7 1 -0.000025296 0.000020410 0.000008147 8 1 0.000020034 -0.000037312 -0.000011389 9 1 0.000019801 0.000036779 -0.000011239 10 1 -0.000025313 -0.000020258 0.000008164 11 6 -0.002738188 -0.002907760 -0.002750547 12 1 0.000022043 0.000023584 -0.000028266 13 1 0.000019541 0.000041155 -0.000012570 14 6 -0.002757988 0.002894872 -0.002742012 15 1 0.000017639 -0.000043267 -0.000012526 16 1 0.000019463 -0.000023828 -0.000027670 17 16 0.005167056 0.000000359 0.005555106 18 8 -0.000035621 -0.000000003 0.000173216 19 8 0.000217034 -0.000000026 -0.000089632 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555106 RMS 0.001355627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003504438 RMS 0.000541968 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 --- -0.02423 0.00524 0.00595 0.00696 0.00823 Eigenvalues --- 0.00863 0.01058 0.01397 0.01495 0.01609 Eigenvalues --- 0.01733 0.01966 0.02022 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03197 0.03511 Eigenvalues --- 0.03575 0.04287 0.06527 0.07903 0.10223 Eigenvalues --- 0.10354 0.10916 0.11043 0.11055 0.11467 Eigenvalues --- 0.14753 0.14852 0.15957 0.22833 0.23465 Eigenvalues --- 0.25902 0.26180 0.26975 0.27095 0.27498 Eigenvalues --- 0.27978 0.30256 0.36637 0.38668 0.42330 Eigenvalues --- 0.49958 0.52572 0.57239 0.61329 0.64376 Eigenvalues --- 0.70772 Eigenvectors required to have negative eigenvalues: R19 R15 D21 D27 D18 1 0.51754 0.51752 -0.30390 0.30389 -0.24367 D30 R20 R16 A29 A41 1 0.24367 0.12653 0.12652 -0.10400 0.08369 RFO step: Lambda0=9.807622367D-04 Lambda=-2.36092078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02075174 RMS(Int)= 0.00053136 Iteration 2 RMS(Cart)= 0.00046888 RMS(Int)= 0.00017533 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00017533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55649 0.00006 0.00000 0.00409 0.00412 2.56062 R2 2.74185 0.00001 0.00000 -0.00579 -0.00573 2.73613 R3 2.05888 0.00003 0.00000 0.00004 0.00004 2.05893 R4 2.76014 0.00001 0.00000 -0.00666 -0.00669 2.75345 R5 2.05996 -0.00004 0.00000 -0.00039 -0.00039 2.05958 R6 2.77145 0.00059 0.00000 -0.01394 -0.01412 2.75733 R7 2.58349 0.00029 0.00000 0.01448 0.01442 2.59790 R8 2.76013 0.00001 0.00000 -0.00665 -0.00668 2.75345 R9 2.58344 0.00031 0.00000 0.01452 0.01446 2.59790 R10 2.55649 0.00006 0.00000 0.00409 0.00412 2.56062 R11 2.05996 -0.00004 0.00000 -0.00038 -0.00038 2.05958 R12 2.05888 0.00003 0.00000 0.00004 0.00004 2.05893 R13 2.05139 -0.00003 0.00000 0.00067 0.00081 2.05220 R14 2.04895 -0.00004 0.00000 -0.00026 -0.00026 2.04869 R15 4.53532 0.00350 0.00000 -0.07755 -0.07770 4.45761 R16 4.67801 0.00091 0.00000 0.00067 0.00083 4.67884 R17 2.04896 -0.00004 0.00000 -0.00027 -0.00027 2.04869 R18 2.05139 -0.00003 0.00000 0.00067 0.00081 2.05220 R19 4.53534 0.00350 0.00000 -0.07757 -0.07773 4.45761 R20 4.67801 0.00091 0.00000 0.00068 0.00083 4.67884 R21 2.68808 0.00018 0.00000 0.00374 0.00374 2.69182 R22 2.69164 0.00023 0.00000 0.00338 0.00338 2.69502 A1 2.10563 0.00007 0.00000 -0.00092 -0.00091 2.10472 A2 2.12421 -0.00004 0.00000 -0.00155 -0.00155 2.12266 A3 2.05333 -0.00003 0.00000 0.00247 0.00246 2.05579 A4 2.12096 -0.00003 0.00000 -0.00214 -0.00223 2.11873 A5 2.12019 0.00004 0.00000 -0.00069 -0.00065 2.11955 A6 2.04193 -0.00001 0.00000 0.00279 0.00284 2.04477 A7 2.05639 -0.00004 0.00000 0.00297 0.00305 2.05944 A8 2.11795 -0.00002 0.00000 0.00098 0.00132 2.11926 A9 2.09589 0.00009 0.00000 -0.00609 -0.00658 2.08932 A10 2.05640 -0.00004 0.00000 0.00297 0.00304 2.05944 A11 2.09589 0.00008 0.00000 -0.00609 -0.00657 2.08932 A12 2.11794 -0.00001 0.00000 0.00099 0.00132 2.11926 A13 2.12096 -0.00003 0.00000 -0.00214 -0.00223 2.11873 A14 2.04193 -0.00001 0.00000 0.00279 0.00284 2.04477 A15 2.12020 0.00004 0.00000 -0.00069 -0.00065 2.11955 A16 2.10563 0.00007 0.00000 -0.00092 -0.00091 2.10472 A17 2.05333 -0.00003 0.00000 0.00246 0.00246 2.05579 A18 2.12421 -0.00004 0.00000 -0.00155 -0.00155 2.12266 A19 2.17599 0.00008 0.00000 -0.00872 -0.00939 2.16660 A20 2.11961 0.00011 0.00000 -0.00521 -0.00520 2.11441 A21 1.57842 0.00064 0.00000 0.01990 0.02011 1.59853 A22 1.94899 -0.00001 0.00000 0.00150 0.00112 1.95012 A23 1.99166 -0.00020 0.00000 -0.01722 -0.01733 1.97433 A24 2.11962 0.00011 0.00000 -0.00522 -0.00521 2.11441 A25 2.17599 0.00008 0.00000 -0.00873 -0.00940 2.16659 A26 1.57841 0.00065 0.00000 0.01991 0.02013 1.59854 A27 1.94899 -0.00001 0.00000 0.00151 0.00113 1.95012 A28 1.99167 -0.00020 0.00000 -0.01722 -0.01733 1.97433 A29 1.26483 -0.00079 0.00000 0.01779 0.01747 1.28230 A30 1.17460 -0.00044 0.00000 0.01536 0.01549 1.19009 A31 1.98521 0.00005 0.00000 -0.00475 -0.00465 1.98056 A32 1.85524 0.00020 0.00000 0.01905 0.01886 1.87410 A33 1.17459 -0.00044 0.00000 0.01537 0.01550 1.19009 A34 0.90222 -0.00009 0.00000 0.01260 0.01325 0.91546 A35 2.43255 -0.00015 0.00000 -0.00200 -0.00220 2.43035 A36 1.45794 0.00024 0.00000 0.02014 0.02011 1.47805 A37 1.98522 0.00005 0.00000 -0.00475 -0.00465 1.98057 A38 1.85524 0.00020 0.00000 0.01906 0.01886 1.87410 A39 2.43255 -0.00015 0.00000 -0.00200 -0.00220 2.43035 A40 1.45793 0.00024 0.00000 0.02015 0.02012 1.47805 A41 2.26357 -0.00004 0.00000 -0.02413 -0.02416 2.23941 D1 0.02200 -0.00005 0.00000 0.00454 0.00454 0.02654 D2 -3.13533 -0.00006 0.00000 0.00190 0.00191 -3.13343 D3 -3.12398 -0.00001 0.00000 0.00381 0.00381 -3.12017 D4 0.00187 -0.00002 0.00000 0.00118 0.00118 0.00305 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13738 0.00004 0.00000 -0.00071 -0.00071 3.13667 D7 -3.13738 -0.00004 0.00000 0.00071 0.00071 -3.13667 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02140 0.00005 0.00000 -0.00446 -0.00447 -0.02587 D10 -2.99079 -0.00014 0.00000 0.01019 0.01020 -2.98058 D11 3.13526 0.00006 0.00000 -0.00191 -0.00192 3.13334 D12 0.16587 -0.00013 0.00000 0.01274 0.01275 0.17862 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.97165 -0.00018 0.00000 0.01375 0.01362 -2.95803 D15 2.97165 0.00018 0.00000 -0.01375 -0.01362 2.95803 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.07737 0.00000 0.00000 0.01882 0.01883 0.09620 D18 -2.74441 -0.00070 0.00000 0.06880 0.06863 -2.67578 D19 2.15287 0.00024 0.00000 0.00996 0.00995 2.16282 D20 -2.88817 -0.00018 0.00000 0.03290 0.03280 -2.85537 D21 0.57324 -0.00088 0.00000 0.08288 0.08259 0.65583 D22 -0.81267 0.00006 0.00000 0.02404 0.02392 -0.78875 D23 0.02140 -0.00005 0.00000 0.00446 0.00447 0.02587 D24 -3.13526 -0.00006 0.00000 0.00191 0.00192 -3.13334 D25 2.99079 0.00014 0.00000 -0.01020 -0.01020 2.98059 D26 -0.16587 0.00013 0.00000 -0.01274 -0.01275 -0.17862 D27 -0.57325 0.00089 0.00000 -0.08285 -0.08257 -0.65582 D28 2.88818 0.00018 0.00000 -0.03291 -0.03281 2.85538 D29 0.81268 -0.00006 0.00000 -0.02404 -0.02392 0.78875 D30 2.74439 0.00071 0.00000 -0.06877 -0.06860 2.67578 D31 -0.07736 0.00000 0.00000 -0.01883 -0.01884 -0.09620 D32 -2.15287 -0.00024 0.00000 -0.00996 -0.00996 -2.16282 D33 -0.02200 0.00005 0.00000 -0.00454 -0.00454 -0.02654 D34 3.12398 0.00001 0.00000 -0.00381 -0.00381 3.12017 D35 3.13533 0.00006 0.00000 -0.00191 -0.00191 3.13343 D36 -0.00187 0.00002 0.00000 -0.00118 -0.00118 -0.00305 D37 -0.89299 0.00049 0.00000 0.01580 0.01584 -0.87715 D38 -1.36108 0.00052 0.00000 0.01617 0.01633 -1.34475 D39 1.00603 0.00026 0.00000 0.01776 0.01776 1.02379 D40 -2.67971 0.00051 0.00000 -0.00381 -0.00398 -2.68369 D41 -3.07637 0.00008 0.00000 0.01634 0.01647 -3.05989 D42 2.73873 0.00010 0.00000 0.01671 0.01696 2.75569 D43 -1.17735 -0.00016 0.00000 0.01830 0.01839 -1.15896 D44 1.42009 0.00010 0.00000 -0.00327 -0.00335 1.41674 D45 0.89298 -0.00049 0.00000 -0.01579 -0.01583 0.87714 D46 1.36107 -0.00051 0.00000 -0.01616 -0.01632 1.34475 D47 -1.00604 -0.00026 0.00000 -0.01776 -0.01775 -1.02379 D48 2.67971 -0.00051 0.00000 0.00381 0.00398 2.68369 D49 3.07636 -0.00008 0.00000 -0.01633 -0.01646 3.05989 D50 -2.73874 -0.00010 0.00000 -0.01670 -0.01695 -2.75569 D51 1.17734 0.00016 0.00000 -0.01830 -0.01838 1.15896 D52 -1.42010 -0.00010 0.00000 0.00327 0.00335 -1.41674 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.097119 0.001800 NO RMS Displacement 0.020768 0.001200 NO Predicted change in Energy= 3.901467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849459 0.723940 0.448606 2 6 0 -1.799532 1.413543 -0.059512 3 6 0 -0.656238 0.729568 -0.649498 4 6 0 -0.656235 -0.729546 -0.649519 5 6 0 -1.799528 -1.413540 -0.059552 6 6 0 -2.849456 -0.723955 0.448586 7 1 0 -3.715002 1.231879 0.872779 8 1 0 -1.781669 2.503277 -0.059707 9 1 0 -1.781662 -2.503275 -0.059777 10 1 0 -3.714998 -1.231908 0.872745 11 6 0 0.486981 -1.410859 -0.994204 12 1 0 1.173563 -1.094122 -1.773711 13 1 0 0.606550 -2.461857 -0.756670 14 6 0 0.486979 1.410893 -0.994161 15 1 0 0.606546 2.461884 -0.756595 16 1 0 1.173561 1.094181 -1.773678 17 16 0 1.812774 -0.000001 0.353389 18 8 0 1.428345 -0.000025 1.724981 19 8 0 3.128907 0.000009 -0.195858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355021 0.000000 3 C 2.452770 1.457061 0.000000 4 C 2.851092 2.499613 1.459114 0.000000 5 C 2.435036 2.827083 2.499612 1.457061 0.000000 6 C 1.447896 2.435036 2.851092 2.452770 1.355021 7 H 1.089536 2.138035 3.453358 3.939623 3.396546 8 H 2.136492 1.089881 2.181855 3.473561 3.916858 9 H 3.437086 3.916858 3.473560 2.181856 1.089881 10 H 2.180458 3.396546 3.939623 3.453358 2.138035 11 C 4.215554 3.752204 2.450958 1.374750 2.470163 12 H 4.942544 4.250430 2.817423 2.178276 3.446685 13 H 4.852421 4.614540 3.433848 2.146395 2.715539 14 C 3.699364 2.470164 1.374751 2.450958 3.752204 15 H 4.051781 2.715540 2.146395 3.433848 4.614540 16 H 4.610890 3.446685 2.178276 2.817422 4.250430 17 S 4.719065 3.900942 2.762983 2.762982 3.900941 18 O 4.522484 3.949909 3.242829 3.242827 3.949905 19 O 6.056424 5.128955 3.881413 3.881413 5.128955 6 7 8 9 10 6 C 0.000000 7 H 2.180458 0.000000 8 H 3.437086 2.494747 0.000000 9 H 2.136492 4.307997 5.006552 0.000000 10 H 1.089536 2.463787 4.307997 2.494746 0.000000 11 C 3.699364 5.303428 4.619580 2.685752 4.601538 12 H 4.610890 6.025965 4.961097 3.695488 5.560642 13 H 4.051780 5.913932 5.553549 2.488158 4.779492 14 C 4.215554 4.601538 2.685753 4.619580 5.303428 15 H 4.852421 4.779493 2.488159 5.553548 5.913932 16 H 4.942544 5.560642 3.695488 4.961097 6.025965 17 S 4.719064 5.687143 4.399667 4.399665 5.687142 18 O 4.522482 5.357037 4.444753 4.444745 5.357034 19 O 6.056423 7.035523 5.513497 5.513496 7.035522 11 12 13 14 15 11 C 0.000000 12 H 1.085978 0.000000 13 H 1.084120 1.796267 0.000000 14 C 2.821752 2.711863 3.881867 0.000000 15 H 3.881867 3.741820 4.923741 1.084120 0.000000 16 H 2.711862 2.188303 3.741819 1.085978 1.796267 17 S 2.358867 2.475934 2.957692 2.358866 2.957691 18 O 3.204775 3.674617 3.590898 3.204777 3.590902 19 O 3.099625 2.740459 3.568975 3.099624 3.568972 16 17 18 19 16 H 0.000000 17 S 2.475933 0.000000 18 O 3.674619 1.424447 0.000000 19 O 2.740457 1.426142 2.565451 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 -2.853556 0.723947 0.444625 2 6 0 -1.801708 1.413542 -0.059515 3 6 0 -0.656185 0.729558 -0.645150 4 6 0 -0.656184 -0.729555 -0.645152 5 6 0 -1.801707 -1.413541 -0.059519 6 6 0 -2.853555 -0.723949 0.444623 7 1 0 -3.720702 1.231891 0.865505 8 1 0 -1.783844 2.503276 -0.059656 9 1 0 -1.783841 -2.503276 -0.059663 10 1 0 -3.720700 -1.231896 0.865502 11 6 0 0.488332 -1.410874 -0.985489 12 1 0 1.177866 -1.094148 -1.762390 13 1 0 0.606998 -2.461869 -0.747489 14 6 0 0.488332 1.410878 -0.985482 15 1 0 0.606998 2.461872 -0.747477 16 1 0 1.177866 1.094156 -1.762385 17 16 0 1.809004 0.000000 0.367107 18 8 0 1.419373 -0.000007 1.737230 19 8 0 3.127211 0.000002 -0.177144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117549 0.7016708 0.6547738 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 337.8173424139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398233692709E-02 A.U. after 14 cycles NFock= 13 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 -0.000234670 -0.000495934 0.000097821 2 6 0.000432891 -0.000014479 -0.000371360 3 6 -0.001254860 -0.000965738 0.000538717 4 6 -0.001255754 0.000966063 0.000538761 5 6 0.000432885 0.000014507 -0.000371359 6 6 -0.000234665 0.000495934 0.000097828 7 1 0.000012150 -0.000006784 0.000007597 8 1 0.000005438 -0.000008666 0.000007473 9 1 0.000005436 0.000008667 0.000007473 10 1 0.000012148 0.000006781 0.000007596 11 6 0.001835265 -0.000109391 0.000494373 12 1 -0.000160252 -0.000060071 -0.000251525 13 1 -0.000050010 -0.000037511 -0.000040052 14 6 0.001834525 0.000108951 0.000494499 15 1 -0.000050028 0.000037533 -0.000040054 16 1 -0.000160230 0.000060111 -0.000251501 17 16 -0.001104022 0.000000005 -0.000834519 18 8 0.000080143 0.000000028 -0.000150055 19 8 -0.000146390 -0.000000007 0.000018285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835265 RMS 0.000534422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176879 RMS 0.000220978 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 --- -0.03318 0.00524 0.00595 0.00699 0.00823 Eigenvalues --- 0.00863 0.01058 0.01397 0.01594 0.01609 Eigenvalues --- 0.01732 0.01966 0.02036 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03190 0.03510 Eigenvalues --- 0.03595 0.04329 0.06521 0.07891 0.10209 Eigenvalues --- 0.10354 0.10916 0.11043 0.11054 0.11463 Eigenvalues --- 0.14753 0.14851 0.15954 0.22826 0.23458 Eigenvalues --- 0.25901 0.26179 0.26969 0.27094 0.27497 Eigenvalues --- 0.27978 0.30244 0.36530 0.38667 0.42328 Eigenvalues --- 0.49958 0.52568 0.57236 0.61209 0.64376 Eigenvalues --- 0.70767 Eigenvectors required to have negative eigenvalues: R19 R15 D21 D27 D18 1 -0.52237 -0.52235 0.29998 -0.29998 0.24694 D30 R20 R16 A29 R7 1 -0.24694 -0.11444 -0.11444 0.10688 0.08541 RFO step: Lambda0=6.635386888D-05 Lambda=-1.94648584D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405242 RMS(Int)= 0.00001826 Iteration 2 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R2 2.73613 -0.00042 0.00000 0.00022 0.00023 2.73635 R3 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75345 -0.00032 0.00000 0.00058 0.00058 2.75402 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75733 -0.00058 0.00000 0.00167 0.00166 2.75899 R7 2.59790 0.00118 0.00000 -0.00113 -0.00113 2.59677 R8 2.75345 -0.00032 0.00000 0.00058 0.00058 2.75402 R9 2.59790 0.00118 0.00000 -0.00113 -0.00113 2.59677 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R14 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R15 4.45761 -0.00072 0.00000 0.02053 0.02053 4.47815 R16 4.67884 -0.00004 0.00000 0.00779 0.00780 4.68663 R17 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R18 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R19 4.45761 -0.00072 0.00000 0.02053 0.02053 4.47814 R20 4.67884 -0.00004 0.00000 0.00780 0.00780 4.68663 R21 2.69182 -0.00017 0.00000 -0.00116 -0.00116 2.69066 R22 2.69502 -0.00014 0.00000 -0.00095 -0.00095 2.69407 A1 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A5 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A6 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A7 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A8 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A9 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A10 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A11 2.08932 -0.00006 0.00000 0.00220 0.00218 2.09150 A12 2.11926 -0.00002 0.00000 -0.00090 -0.00089 2.11837 A13 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A14 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A15 2.11955 0.00000 0.00000 -0.00007 -0.00007 2.11948 A16 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A19 2.16660 -0.00018 0.00000 0.00038 0.00036 2.16696 A20 2.11441 -0.00002 0.00000 0.00095 0.00095 2.11536 A21 1.59853 -0.00017 0.00000 -0.00493 -0.00492 1.59361 A22 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A23 1.97433 0.00014 0.00000 0.00428 0.00428 1.97861 A24 2.11441 -0.00002 0.00000 0.00095 0.00095 2.11536 A25 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A26 1.59854 -0.00017 0.00000 -0.00493 -0.00492 1.59361 A27 1.95012 0.00011 0.00000 0.00092 0.00091 1.95103 A28 1.97433 0.00014 0.00000 0.00428 0.00428 1.97861 A29 1.28230 0.00033 0.00000 -0.00394 -0.00395 1.27835 A30 1.19009 0.00015 0.00000 -0.00415 -0.00415 1.18594 A31 1.98056 0.00001 0.00000 0.00251 0.00251 1.98308 A32 1.87410 -0.00012 0.00000 -0.00592 -0.00593 1.86817 A33 1.19009 0.00015 0.00000 -0.00415 -0.00415 1.18594 A34 0.91546 0.00003 0.00000 -0.00364 -0.00362 0.91185 A35 2.43035 0.00004 0.00000 0.00137 0.00136 2.43171 A36 1.47805 -0.00008 0.00000 -0.00560 -0.00561 1.47244 A37 1.98057 0.00001 0.00000 0.00251 0.00251 1.98308 A38 1.87410 -0.00012 0.00000 -0.00592 -0.00593 1.86817 A39 2.43035 0.00004 0.00000 0.00136 0.00136 2.43171 A40 1.47805 -0.00008 0.00000 -0.00560 -0.00561 1.47244 A41 2.23941 0.00002 0.00000 0.00572 0.00572 2.24513 D1 0.02654 0.00000 0.00000 -0.00059 -0.00059 0.02595 D2 -3.13343 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D3 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D4 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D7 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02587 0.00000 0.00000 0.00058 0.00058 -0.02529 D10 -2.98058 0.00001 0.00000 -0.00507 -0.00506 -2.98565 D11 3.13334 -0.00001 0.00000 0.00006 0.00006 3.13340 D12 0.17862 0.00001 0.00000 -0.00558 -0.00558 0.17304 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.95803 0.00001 0.00000 -0.00520 -0.00521 -2.96324 D15 2.95803 -0.00001 0.00000 0.00521 0.00522 2.96324 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09620 0.00000 0.00000 -0.00199 -0.00199 0.09421 D18 -2.67578 0.00030 0.00000 -0.00987 -0.00987 -2.68565 D19 2.16282 0.00003 0.00000 0.00013 0.00012 2.16295 D20 -2.85537 0.00000 0.00000 -0.00744 -0.00745 -2.86282 D21 0.65583 0.00030 0.00000 -0.01532 -0.01533 0.64050 D22 -0.78875 0.00004 0.00000 -0.00533 -0.00534 -0.79409 D23 0.02587 0.00000 0.00000 -0.00058 -0.00058 0.02529 D24 -3.13334 0.00001 0.00000 -0.00006 -0.00006 -3.13340 D25 2.98059 -0.00001 0.00000 0.00506 0.00506 2.98565 D26 -0.17862 -0.00001 0.00000 0.00558 0.00558 -0.17304 D27 -0.65582 -0.00030 0.00000 0.01532 0.01533 -0.64050 D28 2.85538 0.00000 0.00000 0.00744 0.00745 2.86282 D29 0.78875 -0.00004 0.00000 0.00533 0.00533 0.79409 D30 2.67578 -0.00030 0.00000 0.00987 0.00987 2.68565 D31 -0.09620 0.00000 0.00000 0.00199 0.00199 -0.09421 D32 -2.16282 -0.00003 0.00000 -0.00013 -0.00013 -2.16295 D33 -0.02654 0.00000 0.00000 0.00059 0.00059 -0.02595 D34 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D35 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D36 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D37 -0.87715 -0.00014 0.00000 -0.00309 -0.00308 -0.88022 D38 -1.34475 -0.00010 0.00000 -0.00244 -0.00244 -1.34718 D39 1.02379 -0.00002 0.00000 -0.00214 -0.00214 1.02165 D40 -2.68369 -0.00013 0.00000 0.00289 0.00287 -2.68082 D41 -3.05989 -0.00007 0.00000 -0.00292 -0.00291 -3.06281 D42 2.75569 -0.00002 0.00000 -0.00228 -0.00227 2.75342 D43 -1.15896 0.00005 0.00000 -0.00198 -0.00198 -1.16094 D44 1.41674 -0.00006 0.00000 0.00305 0.00304 1.41978 D45 0.87714 0.00014 0.00000 0.00309 0.00308 0.88022 D46 1.34475 0.00010 0.00000 0.00244 0.00244 1.34718 D47 -1.02379 0.00002 0.00000 0.00214 0.00214 -1.02165 D48 2.68369 0.00013 0.00000 -0.00289 -0.00287 2.68082 D49 3.05989 0.00007 0.00000 0.00292 0.00291 3.06281 D50 -2.75569 0.00003 0.00000 0.00228 0.00227 -2.75342 D51 1.15896 -0.00005 0.00000 0.00198 0.00197 1.16094 D52 -1.41674 0.00006 0.00000 -0.00305 -0.00304 -1.41978 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.019267 0.001800 NO RMS Displacement 0.004053 0.001200 NO Predicted change in Energy= 2.350992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848723 0.724000 0.449101 2 6 0 -1.798943 1.413586 -0.058960 3 6 0 -0.654820 0.730007 -0.648554 4 6 0 -0.654818 -0.729985 -0.648576 5 6 0 -1.798940 -1.413584 -0.059002 6 6 0 -2.848721 -0.724015 0.449079 7 1 0 -3.714331 1.231802 0.873298 8 1 0 -1.781217 2.503337 -0.059137 9 1 0 -1.781212 -2.503335 -0.059212 10 1 0 -3.714328 -1.231831 0.873262 11 6 0 0.484863 -1.413604 -0.997980 12 1 0 1.175808 -1.091922 -1.771441 13 1 0 0.601399 -2.466238 -0.766863 14 6 0 0.484860 1.413638 -0.997939 15 1 0 0.601394 2.466266 -0.766791 16 1 0 1.175805 1.091980 -1.771409 17 16 0 1.814813 -0.000001 0.361649 18 8 0 1.429981 -0.000021 1.732491 19 8 0 3.127555 0.000008 -0.194373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354877 0.000000 3 C 2.453180 1.457367 0.000000 4 C 2.851698 2.500313 1.459992 0.000000 5 C 2.435052 2.827170 2.500313 1.457367 0.000000 6 C 1.448015 2.435052 2.851698 2.453180 1.354877 7 H 1.089534 2.137958 3.453758 3.940219 3.396465 8 H 2.136332 1.089895 2.181945 3.474275 3.916961 9 H 3.437099 3.916961 3.474275 2.181945 1.089895 10 H 2.180473 3.396465 3.940219 3.453758 2.137958 11 C 4.216182 3.753736 2.452762 1.374151 2.469299 12 H 4.942188 4.249624 2.816291 2.177847 3.447468 13 H 4.853816 4.616904 3.436287 2.146310 2.714917 14 C 3.698959 2.469299 1.374151 2.452763 3.753736 15 H 4.051813 2.714917 2.146310 3.436287 4.616904 16 H 4.611171 3.447468 2.177847 2.816291 4.249624 17 S 4.720211 3.903124 2.766317 2.766317 3.903124 18 O 4.525329 3.953926 3.247878 3.247878 3.953927 19 O 6.054264 5.127077 3.878857 3.878857 5.127077 6 7 8 9 10 6 C 0.000000 7 H 2.180473 0.000000 8 H 3.437099 2.494628 0.000000 9 H 2.136332 4.307873 5.006672 0.000000 10 H 1.089534 2.463633 4.307873 2.494628 0.000000 11 C 3.698959 5.304063 4.621577 2.684008 4.600848 12 H 4.611171 6.025595 4.960027 3.696997 5.561246 13 H 4.051813 5.915332 5.556475 2.485756 4.779045 14 C 4.216182 4.600848 2.684008 4.621577 5.304063 15 H 4.853816 4.779045 2.485756 5.556475 5.915332 16 H 4.942188 5.561246 3.696997 4.960027 6.025595 17 S 4.720211 5.687755 4.401727 4.401728 5.687755 18 O 4.525329 5.359062 4.448430 4.448431 5.359063 19 O 6.054264 7.033394 5.511895 5.511895 7.033394 11 12 13 14 15 11 C 0.000000 12 H 1.085875 0.000000 13 H 1.083990 1.796627 0.000000 14 C 2.827242 2.711742 3.888499 0.000000 15 H 3.888499 3.741654 4.932505 1.083990 0.000000 16 H 2.711742 2.183902 3.741654 1.085875 1.796627 17 S 2.369733 2.480059 2.971236 2.369732 2.971235 18 O 3.216665 3.678911 3.607706 3.216665 3.607705 19 O 3.102886 2.736562 3.576532 3.102886 3.576532 16 17 18 19 16 H 0.000000 17 S 2.480059 0.000000 18 O 3.678911 1.423833 0.000000 19 O 2.736563 1.425640 2.567987 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 -2.852695 0.724008 0.446790 2 6 0 -1.801630 1.413585 -0.058618 3 6 0 -0.656016 0.729996 -0.645299 4 6 0 -0.656016 -0.729997 -0.645299 5 6 0 -1.801630 -1.413585 -0.058617 6 6 0 -2.852695 -0.724007 0.446790 7 1 0 -3.719376 1.231817 0.868784 8 1 0 -1.783903 2.503336 -0.058767 9 1 0 -1.783903 -2.503336 -0.058766 10 1 0 -3.719376 -1.231816 0.868784 11 6 0 0.484546 -1.413622 -0.991802 12 1 0 1.177450 -1.091952 -1.763514 13 1 0 0.600494 -2.466253 -0.760375 14 6 0 0.484547 1.413621 -0.991804 15 1 0 0.600495 2.466252 -0.760377 16 1 0 1.177450 1.091950 -1.763515 17 16 0 1.811046 0.000000 0.371173 18 8 0 1.422740 0.000001 1.741034 19 8 0 3.125193 0.000000 -0.181519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039574 0.7010189 0.6546266 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 337.6917093455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000322 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400102610672E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000036288 0.000080607 -0.000013577 2 6 -0.000071736 0.000007077 0.000060602 3 6 0.000193263 0.000159939 -0.000081503 4 6 0.000193114 -0.000159854 -0.000081471 5 6 -0.000071728 -0.000007079 0.000060604 6 6 0.000036285 -0.000080607 -0.000013582 7 1 -0.000002216 0.000000876 -0.000001195 8 1 -0.000000727 0.000001327 -0.000001394 9 1 -0.000000725 -0.000001326 -0.000001394 10 1 -0.000002216 -0.000000876 -0.000001195 11 6 -0.000317492 -0.000010557 -0.000110475 12 1 0.000035589 0.000013956 0.000050404 13 1 0.000012018 0.000007960 0.000009392 14 6 -0.000317633 0.000010479 -0.000110449 15 1 0.000012022 -0.000007966 0.000009394 16 1 0.000035594 -0.000013955 0.000050417 17 16 0.000221056 0.000000006 0.000151177 18 8 -0.000020196 -0.000000003 0.000022146 19 8 0.000029442 -0.000000003 0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317633 RMS 0.000091883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173724 RMS 0.000037369 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04078 0.00524 0.00595 0.00702 0.00830 Eigenvalues --- 0.00863 0.01058 0.01397 0.01587 0.01609 Eigenvalues --- 0.01738 0.01966 0.02110 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03019 0.03204 0.03510 Eigenvalues --- 0.03611 0.04363 0.06523 0.07895 0.10242 Eigenvalues --- 0.10354 0.10916 0.11043 0.11055 0.11465 Eigenvalues --- 0.14753 0.14851 0.15956 0.22829 0.23459 Eigenvalues --- 0.25901 0.26180 0.26970 0.27094 0.27497 Eigenvalues --- 0.27978 0.30243 0.36518 0.38667 0.42327 Eigenvalues --- 0.49958 0.52566 0.57237 0.61187 0.64376 Eigenvalues --- 0.70767 Eigenvectors required to have negative eigenvalues: R19 R15 D21 D27 D18 1 -0.52572 -0.52570 0.29729 -0.29729 0.24557 D30 R20 R16 A29 R7 1 -0.24557 -0.11086 -0.11086 0.10977 0.09196 RFO step: Lambda0=1.964846026D-06 Lambda=-5.90241906D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066083 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R7 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R8 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R9 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R14 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R15 4.47815 0.00014 0.00000 -0.00321 -0.00321 4.47494 R16 4.68663 0.00000 0.00000 -0.00134 -0.00134 4.68529 R17 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 4.47814 0.00014 0.00000 -0.00321 -0.00321 4.47494 R20 4.68663 0.00000 0.00000 -0.00134 -0.00134 4.68529 R21 2.69066 0.00003 0.00000 0.00018 0.00018 2.69084 R22 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 A1 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A7 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A8 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A9 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A10 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A11 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A12 2.11837 0.00001 0.00000 0.00014 0.00014 2.11851 A13 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A20 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A21 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A22 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A23 1.97861 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A24 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A25 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A26 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A27 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A28 1.97861 -0.00003 0.00000 -0.00070 -0.00070 1.97792 A29 1.27835 -0.00006 0.00000 0.00063 0.00063 1.27898 A30 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A31 1.98308 -0.00001 0.00000 -0.00066 -0.00066 1.98241 A32 1.86817 0.00002 0.00000 0.00121 0.00121 1.86939 A33 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A34 0.91185 0.00000 0.00000 0.00056 0.00056 0.91241 A35 2.43171 -0.00001 0.00000 -0.00047 -0.00047 2.43125 A36 1.47244 0.00002 0.00000 0.00120 0.00120 1.47364 A37 1.98308 -0.00001 0.00000 -0.00066 -0.00066 1.98241 A38 1.86817 0.00002 0.00000 0.00121 0.00121 1.86939 A39 2.43171 -0.00001 0.00000 -0.00047 -0.00047 2.43125 A40 1.47244 0.00002 0.00000 0.00120 0.00120 1.47364 A41 2.24513 0.00000 0.00000 -0.00091 -0.00091 2.24422 D1 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D2 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D3 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D7 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D10 -2.98565 0.00000 0.00000 0.00078 0.00078 -2.98486 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D12 0.17304 0.00000 0.00000 0.00084 0.00084 0.17388 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96324 0.00000 0.00000 0.00077 0.00077 -2.96247 D15 2.96324 0.00000 0.00000 -0.00077 -0.00077 2.96247 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09421 0.00000 0.00000 0.00040 0.00040 0.09461 D18 -2.68565 -0.00006 0.00000 0.00152 0.00152 -2.68413 D19 2.16295 0.00000 0.00000 0.00004 0.00004 2.16299 D20 -2.86282 0.00000 0.00000 0.00121 0.00121 -2.86162 D21 0.64050 -0.00006 0.00000 0.00233 0.00233 0.64283 D22 -0.79409 0.00000 0.00000 0.00084 0.00084 -0.79325 D23 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D25 2.98565 0.00000 0.00000 -0.00078 -0.00078 2.98486 D26 -0.17304 0.00000 0.00000 -0.00084 -0.00084 -0.17388 D27 -0.64050 0.00006 0.00000 -0.00233 -0.00233 -0.64283 D28 2.86282 0.00000 0.00000 -0.00121 -0.00121 2.86162 D29 0.79409 0.00000 0.00000 -0.00084 -0.00084 0.79325 D30 2.68565 0.00006 0.00000 -0.00152 -0.00152 2.68413 D31 -0.09421 0.00000 0.00000 -0.00040 -0.00040 -0.09461 D32 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D35 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.88022 0.00003 0.00000 0.00048 0.00048 -0.87974 D38 -1.34718 0.00002 0.00000 0.00038 0.00038 -1.34681 D39 1.02165 0.00000 0.00000 0.00009 0.00009 1.02174 D40 -2.68082 0.00002 0.00000 -0.00069 -0.00069 -2.68151 D41 -3.06281 0.00001 0.00000 0.00046 0.00046 -3.06235 D42 2.75342 0.00000 0.00000 0.00035 0.00035 2.75378 D43 -1.16094 -0.00001 0.00000 0.00007 0.00007 -1.16087 D44 1.41978 0.00001 0.00000 -0.00071 -0.00071 1.41908 D45 0.88022 -0.00003 0.00000 -0.00048 -0.00048 0.87974 D46 1.34718 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D47 -1.02165 0.00000 0.00000 -0.00009 -0.00009 -1.02174 D48 2.68082 -0.00002 0.00000 0.00068 0.00069 2.68151 D49 3.06281 -0.00001 0.00000 -0.00046 -0.00046 3.06235 D50 -2.75342 0.00000 0.00000 -0.00035 -0.00035 -2.75378 D51 1.16094 0.00001 0.00000 -0.00007 -0.00007 1.16087 D52 -1.41978 -0.00001 0.00000 0.00071 0.00071 -1.41908 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002973 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy= 6.873486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848830 0.723984 0.449071 2 6 0 -1.799038 1.413581 -0.059041 3 6 0 -0.655059 0.729934 -0.648686 4 6 0 -0.655057 -0.729912 -0.648707 5 6 0 -1.799035 -1.413579 -0.059083 6 6 0 -2.848828 -0.724000 0.449050 7 1 0 -3.714414 1.231812 0.873286 8 1 0 -1.781299 2.503328 -0.059232 9 1 0 -1.781293 -2.503326 -0.059306 10 1 0 -3.714411 -1.231842 0.873250 11 6 0 0.485196 -1.413191 -0.997435 12 1 0 1.175450 -1.092237 -1.771834 13 1 0 0.602234 -2.465558 -0.765290 14 6 0 0.485192 1.413225 -0.997393 15 1 0 0.602229 2.465586 -0.765218 16 1 0 1.175447 1.092295 -1.771802 17 16 0 1.814560 -0.000001 0.360239 18 8 0 1.429375 -0.000022 1.731083 19 8 0 3.128005 0.000008 -0.194307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 H 4.942257 4.249748 2.816475 2.177946 3.447367 13 H 4.853627 4.616558 3.435920 2.146355 2.715047 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715047 2.146355 3.435920 4.616558 16 H 4.611154 3.447367 2.177946 2.816475 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902833 18 O 4.524464 3.952906 3.246690 3.246690 3.952906 19 O 6.054802 5.127596 3.879539 3.879539 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.611154 6.025665 4.960187 3.696790 5.561178 13 H 4.051849 5.915144 5.556039 2.486171 4.779152 14 C 4.216115 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779152 2.486171 5.556039 5.915144 16 H 4.942257 5.561178 3.696790 4.960187 6.025665 17 S 4.720090 5.687719 4.401456 4.401456 5.687719 18 O 4.524464 5.358339 4.447518 4.447518 5.358339 19 O 6.054802 7.033904 5.512361 5.512361 7.033904 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796585 0.000000 14 C 2.826416 2.711744 3.887484 0.000000 15 H 3.887484 3.741652 4.931144 1.084004 0.000000 16 H 2.711744 2.184532 3.741652 1.085890 1.796585 17 S 2.368036 2.479350 2.969094 2.368036 2.969094 18 O 3.214550 3.678021 3.604845 3.214550 3.604845 19 O 3.102674 2.737529 3.575550 3.102675 3.575550 16 17 18 19 16 H 0.000000 17 S 2.479350 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737529 1.425713 2.567581 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 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656047 0.729923 -0.645262 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801645 -1.413580 -0.058781 6 6 0 -2.852833 -0.723992 0.446448 7 1 0 -3.719582 1.231827 0.868269 8 1 0 -1.783904 2.503327 -0.058940 9 1 0 -1.783904 -2.503327 -0.058940 10 1 0 -3.719582 -1.231827 0.868269 11 6 0 0.485162 -1.413208 -0.990837 12 1 0 1.177547 -1.092266 -1.763337 13 1 0 0.601559 -2.465572 -0.758356 14 6 0 0.485162 1.413208 -0.990838 15 1 0 0.601559 2.465572 -0.758356 16 1 0 1.177547 1.092266 -1.763337 17 16 0 1.810783 0.000000 0.370472 18 8 0 1.421823 0.000000 1.740250 19 8 0 3.125751 0.000000 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052787 0.7011203 0.6546368 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 337.7116881076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173707214E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.000001092 0.000002623 -0.000000370 2 6 -0.000002285 0.000000425 0.000002134 3 6 0.000006090 0.000005204 -0.000002678 4 6 0.000006066 -0.000005182 -0.000002675 5 6 -0.000002285 -0.000000423 0.000002138 6 6 0.000001082 -0.000002628 -0.000000369 7 1 -0.000000082 0.000000034 -0.000000041 8 1 -0.000000049 0.000000053 -0.000000092 9 1 -0.000000051 -0.000000057 -0.000000093 10 1 -0.000000079 -0.000000033 -0.000000044 11 6 -0.000009358 -0.000000357 -0.000004350 12 1 0.000000860 0.000000197 0.000001594 13 1 0.000000531 0.000000384 0.000000556 14 6 -0.000009369 0.000000346 -0.000004345 15 1 0.000000529 -0.000000393 0.000000547 16 1 0.000000854 -0.000000188 0.000001602 17 16 0.000005579 -0.000000027 0.000005488 18 8 -0.000000030 0.000000009 0.000001186 19 8 0.000000904 0.000000011 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009369 RMS 0.000002852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005285 RMS 0.000001163 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03913 0.00524 0.00595 0.00698 0.00831 Eigenvalues --- 0.00863 0.01058 0.01397 0.01508 0.01609 Eigenvalues --- 0.01740 0.01966 0.02133 0.02226 0.02306 Eigenvalues --- 0.02551 0.02864 0.03022 0.03212 0.03510 Eigenvalues --- 0.03606 0.04343 0.06522 0.07895 0.10258 Eigenvalues --- 0.10353 0.10916 0.11043 0.11055 0.11465 Eigenvalues --- 0.14753 0.14852 0.15956 0.22828 0.23461 Eigenvalues --- 0.25901 0.26180 0.26972 0.27094 0.27498 Eigenvalues --- 0.27978 0.30247 0.36557 0.38667 0.42328 Eigenvalues --- 0.49958 0.52567 0.57237 0.61216 0.64376 Eigenvalues --- 0.70768 Eigenvectors required to have negative eigenvalues: R19 R15 D21 D27 D18 1 -0.52668 -0.52667 0.29570 -0.29569 0.24154 D30 R20 R16 A29 R7 1 -0.24154 -0.11651 -0.11651 0.10925 0.09020 RFO step: Lambda0=1.919283329D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R16 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A32 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A35 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A36 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A37 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A38 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A39 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A40 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D18 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D19 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D20 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D21 0.64283 0.00000 0.00000 0.00008 0.00008 0.64290 D22 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D26 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D27 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D28 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D29 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D30 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D31 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D32 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D40 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D43 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D44 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D48 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D49 3.06235 0.00000 0.00000 -0.00001 -0.00001 3.06233 D50 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D51 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D52 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.850152D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.154 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.1927 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7794 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3263 -DE/DX = 0.0 ! ! A24 A(3,14,15) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,14,16) 124.154 -DE/DX = 0.0 ! ! A26 A(3,14,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,14,17) 113.3262 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.28 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.5839 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.1079 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(12,17,16) 52.2774 -DE/DX = 0.0 ! ! A35 A(12,17,18) 139.3001 -DE/DX = 0.0 ! ! A36 A(12,17,19) 84.4334 -DE/DX = 0.0 ! ! A37 A(14,17,18) 113.5839 -DE/DX = 0.0 ! ! A38 A(14,17,19) 107.1079 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.3001 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4335 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7193 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7193 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -171.0201 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7373 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 169.7373 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -153.7892 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) 123.9299 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) -163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) 36.8312 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) -45.4497 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0201 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -36.8312 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 163.9587 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 153.7892 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -5.4209 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -123.9299 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) -50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) -77.1663 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) 58.5411 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) -153.639 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,11,17,16) 157.7797 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -66.5128 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 81.307 -DE/DX = 0.0 ! ! D45 D(3,14,17,11) 50.4055 -DE/DX = 0.0 ! ! D46 D(3,14,17,12) 77.1663 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) -58.5411 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) 153.639 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 175.4595 -DE/DX = 0.0 ! ! D50 D(15,14,17,12) -157.7797 -DE/DX = 0.0 ! ! D51 D(15,14,17,18) 66.5129 -DE/DX = 0.0 ! ! D52 D(15,14,17,19) -81.3071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848830 0.723984 0.449071 2 6 0 -1.799038 1.413581 -0.059041 3 6 0 -0.655059 0.729934 -0.648686 4 6 0 -0.655057 -0.729912 -0.648707 5 6 0 -1.799035 -1.413579 -0.059083 6 6 0 -2.848828 -0.724000 0.449050 7 1 0 -3.714414 1.231812 0.873286 8 1 0 -1.781299 2.503328 -0.059232 9 1 0 -1.781293 -2.503326 -0.059306 10 1 0 -3.714411 -1.231842 0.873250 11 6 0 0.485196 -1.413191 -0.997435 12 1 0 1.175450 -1.092237 -1.771834 13 1 0 0.602234 -2.465558 -0.765290 14 6 0 0.485192 1.413225 -0.997393 15 1 0 0.602229 2.465586 -0.765218 16 1 0 1.175447 1.092295 -1.771802 17 16 0 1.814560 -0.000001 0.360239 18 8 0 1.429375 -0.000022 1.731083 19 8 0 3.128005 0.000008 -0.194307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453108 1.457307 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457307 0.000000 6 C 1.447984 2.435050 2.851591 2.453108 1.354911 7 H 1.089534 2.137976 3.453685 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180463 3.396481 3.940113 3.453685 2.137976 11 C 4.216115 3.753524 2.452507 1.374284 2.469456 12 H 4.942257 4.249748 2.816475 2.177946 3.447367 13 H 4.853627 4.616558 3.435920 2.146355 2.715047 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715047 2.146355 3.435920 4.616558 16 H 4.611154 3.447367 2.177946 2.816475 4.249748 17 S 4.720090 3.902833 2.765819 2.765819 3.902833 18 O 4.524464 3.952906 3.246690 3.246690 3.952906 19 O 6.054802 5.127596 3.879539 3.879539 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180463 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136365 4.307893 5.006654 0.000000 10 H 1.089534 2.463655 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.611154 6.025665 4.960187 3.696790 5.561178 13 H 4.051849 5.915144 5.556039 2.486171 4.779152 14 C 4.216115 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779152 2.486171 5.556039 5.915144 16 H 4.942257 5.561178 3.696790 4.960187 6.025665 17 S 4.720090 5.687719 4.401456 4.401456 5.687719 18 O 4.524464 5.358339 4.447518 4.447518 5.358339 19 O 6.054802 7.033904 5.512361 5.512361 7.033904 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796585 0.000000 14 C 2.826416 2.711744 3.887484 0.000000 15 H 3.887484 3.741652 4.931144 1.084004 0.000000 16 H 2.711744 2.184532 3.741652 1.085890 1.796585 17 S 2.368036 2.479350 2.969094 2.368036 2.969094 18 O 3.214550 3.678021 3.604845 3.214550 3.604845 19 O 3.102674 2.737529 3.575550 3.102675 3.575550 16 17 18 19 16 H 0.000000 17 S 2.479350 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737529 1.425713 2.567581 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 -2.852833 0.723992 0.446448 2 6 0 -1.801645 1.413580 -0.058781 3 6 0 -0.656047 0.729923 -0.645262 4 6 0 -0.656046 -0.729923 -0.645262 5 6 0 -1.801645 -1.413580 -0.058781 6 6 0 -2.852833 -0.723992 0.446448 7 1 0 -3.719582 1.231827 0.868269 8 1 0 -1.783904 2.503327 -0.058940 9 1 0 -1.783904 -2.503327 -0.058940 10 1 0 -3.719582 -1.231827 0.868269 11 6 0 0.485162 -1.413208 -0.990837 12 1 0 1.177547 -1.092266 -1.763337 13 1 0 0.601559 -2.465572 -0.758356 14 6 0 0.485162 1.413208 -0.990838 15 1 0 0.601559 2.465572 -0.758356 16 1 0 1.177547 1.092266 -1.763337 17 16 0 1.810783 0.000000 0.370472 18 8 0 1.421823 0.000000 1.740250 19 8 0 3.125751 0.000000 -0.180454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052787 0.7011203 0.6546368 ********************************************************************** 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 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 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 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659636 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172171 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 S 1.340364 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071040 14 C -0.071040 17 S 1.340364 18 O -0.643899 19 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116881076D+02 E-N=-6.035222976856D+02 KE=-3.434125098697D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|YTL14|24-Feb-2017 |0||# opt=(calcfc,ts,noeigen) pm6 geom=connectivity||Title Card Requir ed||0,1|C,-2.8488295638,0.7239843968,0.4490713015|C,-1.7990378315,1.41 35807137,-0.0590411223|C,-0.6550585961,0.7299338404,-0.6486858277|C,-0 .6550569743,-0.7299121709,-0.6487072959|C,-1.7990347322,-1.4135788838, -0.0590827172|C,-2.8488279603,-0.723999805,0.4490500076|H,-3.714414034 7,1.2318124394,0.87328637|H,-1.781298802,2.5033278176,-0.0592323694|H, -1.7812933146,-2.5033259379,-0.0593060101|H,-3.714411308,-1.2318422324 ,0.8732501679|C,0.4851955421,-1.4131909667,-0.9974348946|H,1.175449803 8,-1.0922367845,-1.7718342839|H,0.6022342942,-2.4655578207,-0.76529013 29|C,0.4851924437,1.4132254085,-0.9973933441|H,0.6022289104,2.46558568 34,-0.7652175554|H,1.1754473341,1.0922954668,-1.7718022482|S,1.8145604 847,-0.0000011916,0.3602388247|O,1.4293750229,-0.0000218858,1.73108254 06|O,3.1280052813,0.0000079127,-0.1943074109||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0040017|RMSD=5.474e-009|RMSF=2.852e-006|Dipole=-1.2698 712,0.0000103,-0.7648414|PG=C01 [X(C8H8O2S1)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 14:48:23 2017.