Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6140. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1 _frzoptPM6_opt+freqPM6att2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- ooksoutatt1_frzoptPM6_opt+freqPM6att2 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29852 -0.05175 1.42268 H -1.00175 0.42418 2.11694 C -0.04447 -1.37304 1.48085 H -0.56546 -2.03672 2.17099 C 0.843 -1.98681 0.50003 H 0.91762 -3.0714 0.49367 C 1.43135 -1.21891 -0.43693 H 1.96585 -1.65973 -1.28096 C 1.48056 0.25508 -0.33596 C 0.61868 0.8717 0.70696 C 0.67185 2.1709 1.03645 H 0.04077 2.6214 1.78925 H 1.34531 2.87783 0.57313 C 2.2735 0.9699 -1.1491 H 2.351 2.04703 -1.11599 H 2.89546 0.52528 -1.91257 S -0.82573 0.338 -0.20173 O -1.51275 1.57949 -0.20771 O 0.05202 -0.32244 -1.07638 Add virtual bond connecting atoms S17 and C1 Dist= 3.31D+00. Add virtual bond connecting atoms S17 and C10 Dist= 3.38D+00. Add virtual bond connecting atoms O19 and C7 Dist= 3.34D+00. Add virtual bond connecting atoms O19 and C9 Dist= 3.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4854 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.7517 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4582 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4783 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.765 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4869 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.342 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.7095 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.788 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0804 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4189 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4041 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2865 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.5397 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 107.3045 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 120.9497 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.3674 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 122.3123 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 119.9145 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4179 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 117.7504 calculate D2E/DX2 analytically ! ! A10 A(3,5,7) 119.5941 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 122.3284 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 121.4271 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 122.3817 calculate D2E/DX2 analytically ! ! A14 A(5,7,19) 101.5517 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 116.0421 calculate D2E/DX2 analytically ! ! A16 A(8,7,19) 107.9115 calculate D2E/DX2 analytically ! ! A17 A(7,9,10) 116.2399 calculate D2E/DX2 analytically ! ! A18 A(7,9,14) 120.6238 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 123.1354 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 87.6793 calculate D2E/DX2 analytically ! ! A21 A(14,9,19) 114.2845 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 115.9824 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 120.5485 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 123.4351 calculate D2E/DX2 analytically ! ! A25 A(9,10,17) 89.313 calculate D2E/DX2 analytically ! ! A26 A(11,10,17) 116.4852 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 123.4844 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 123.5694 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 112.9452 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 123.7006 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 123.3046 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 112.9927 calculate D2E/DX2 analytically ! ! A33 A(1,17,18) 110.1389 calculate D2E/DX2 analytically ! ! A34 A(1,17,19) 106.5491 calculate D2E/DX2 analytically ! ! A35 A(10,17,18) 97.5915 calculate D2E/DX2 analytically ! ! A36 A(10,17,19) 87.2471 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 135.3637 calculate D2E/DX2 analytically ! ! A38 A(7,19,17) 120.1164 calculate D2E/DX2 analytically ! ! A39 A(9,19,17) 95.3758 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 3.8806 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 176.8575 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 166.1812 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -20.8419 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -120.7662 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 52.2108 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -174.0374 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 8.0101 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 22.6978 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -155.2547 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) 28.2181 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) -177.671 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,18) 160.7949 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,19) -45.0942 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,6) -171.8088 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,7) 1.7782 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,6) 1.5061 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,7) 175.0932 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,8) -169.7838 calculate D2E/DX2 analytically ! ! D20 D(3,5,7,9) 14.832 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,19) -50.2614 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,8) 3.4984 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,9) -171.8859 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,19) 123.0208 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -11.7647 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,14) 167.9082 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,10) 172.6186 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,14) -7.7086 calculate D2E/DX2 analytically ! ! D29 D(5,7,19,17) 50.5274 calculate D2E/DX2 analytically ! ! D30 D(8,7,19,17) 179.2362 calculate D2E/DX2 analytically ! ! D31 D(7,9,10,1) -6.4153 calculate D2E/DX2 analytically ! ! D32 D(7,9,10,11) 171.4717 calculate D2E/DX2 analytically ! ! D33 D(7,9,10,17) -66.7571 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,1) 173.9209 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,11) -8.1921 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,17) 113.579 calculate D2E/DX2 analytically ! ! D37 D(19,9,10,1) 56.2052 calculate D2E/DX2 analytically ! ! D38 D(19,9,10,11) -125.9078 calculate D2E/DX2 analytically ! ! D39 D(19,9,10,17) -4.1367 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,15) -179.7506 calculate D2E/DX2 analytically ! ! D41 D(7,9,14,16) 0.8081 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -0.101 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) -179.5423 calculate D2E/DX2 analytically ! ! D44 D(19,9,14,15) 103.8726 calculate D2E/DX2 analytically ! ! D45 D(19,9,14,16) -75.5687 calculate D2E/DX2 analytically ! ! D46 D(10,9,19,17) 5.2933 calculate D2E/DX2 analytically ! ! D47 D(14,9,19,17) -120.2903 calculate D2E/DX2 analytically ! ! D48 D(1,10,11,12) -2.6699 calculate D2E/DX2 analytically ! ! D49 D(1,10,11,13) 177.728 calculate D2E/DX2 analytically ! ! D50 D(9,10,11,12) 179.5357 calculate D2E/DX2 analytically ! ! D51 D(9,10,11,13) -0.0664 calculate D2E/DX2 analytically ! ! D52 D(17,10,11,12) 71.2999 calculate D2E/DX2 analytically ! ! D53 D(17,10,11,13) -108.3022 calculate D2E/DX2 analytically ! ! D54 D(9,10,17,18) -130.3817 calculate D2E/DX2 analytically ! ! D55 D(9,10,17,19) 5.0401 calculate D2E/DX2 analytically ! ! D56 D(11,10,17,18) -2.8161 calculate D2E/DX2 analytically ! ! D57 D(11,10,17,19) 132.6058 calculate D2E/DX2 analytically ! ! D58 D(1,17,19,7) -4.0539 calculate D2E/DX2 analytically ! ! D59 D(1,17,19,9) -50.6861 calculate D2E/DX2 analytically ! ! D60 D(10,17,19,7) 42.2309 calculate D2E/DX2 analytically ! ! D61 D(10,17,19,9) -4.4013 calculate D2E/DX2 analytically ! ! D62 D(18,17,19,7) 140.2525 calculate D2E/DX2 analytically ! ! D63 D(18,17,19,9) 93.6203 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298516 -0.051751 1.422683 2 1 0 -1.001752 0.424179 2.116939 3 6 0 -0.044472 -1.373044 1.480848 4 1 0 -0.565455 -2.036721 2.170991 5 6 0 0.842998 -1.986807 0.500033 6 1 0 0.917619 -3.071402 0.493668 7 6 0 1.431354 -1.218910 -0.436934 8 1 0 1.965854 -1.659733 -1.280961 9 6 0 1.480560 0.255084 -0.335961 10 6 0 0.618679 0.871704 0.706958 11 6 0 0.671846 2.170903 1.036452 12 1 0 0.040766 2.621403 1.789249 13 1 0 1.345308 2.877833 0.573133 14 6 0 2.273496 0.969900 -1.149098 15 1 0 2.350999 2.047034 -1.115990 16 1 0 2.895461 0.525276 -1.912574 17 16 0 -0.825734 0.337995 -0.201732 18 8 0 -1.512746 1.579486 -0.207705 19 8 0 0.052022 -0.322442 -1.076375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096833 0.000000 3 C 1.346750 2.133309 0.000000 4 H 2.138066 2.499861 1.090040 0.000000 5 C 2.428740 3.439526 1.458186 2.185940 0.000000 6 H 3.385313 4.305587 2.187364 2.466472 1.087178 7 C 2.795154 3.891274 2.424811 3.384868 1.346750 8 H 3.875909 4.969416 3.428001 4.297164 2.130662 9 C 2.520335 3.493878 2.877033 3.965269 2.476176 10 C 1.485355 2.194111 2.465273 3.464751 2.874756 11 C 2.455803 2.649420 3.642823 4.530143 4.195663 12 H 2.719418 2.453980 4.007241 4.712892 4.851933 13 H 3.465019 3.729939 4.563484 5.509719 4.891051 14 C 3.777972 4.657473 4.216513 5.303056 3.675333 15 H 4.227255 4.932183 4.917193 5.998917 4.599725 16 H 4.653857 5.606734 4.874642 5.934414 4.042751 17 S 1.751738 2.326939 2.523708 3.367022 2.946497 18 O 2.606426 2.645717 3.704656 4.430859 4.332305 19 O 2.538000 3.444581 2.766309 3.723630 2.425040 6 7 8 9 10 6 H 0.000000 7 C 2.135807 0.000000 8 H 2.498182 1.091969 0.000000 9 C 3.474291 1.478268 2.189762 0.000000 10 C 3.960170 2.517856 3.489251 1.486855 0.000000 11 C 5.276057 3.773400 4.660325 2.491565 1.341384 12 H 5.903849 4.651627 5.608946 3.491273 2.137003 13 H 5.965118 4.220301 4.940875 2.779129 2.137862 14 C 4.568282 2.450973 2.650849 1.341977 2.488575 15 H 5.553734 3.460239 3.730372 2.139438 2.775873 16 H 4.757936 2.713542 2.457106 2.135570 3.487936 17 S 3.891896 2.752039 3.598419 2.311684 1.787985 18 O 5.294276 4.068328 4.872892 3.275724 2.424982 19 O 3.281932 1.764964 2.343706 1.709523 2.219766 11 12 13 14 15 11 C 0.000000 12 H 1.080701 0.000000 13 H 1.080725 1.801811 0.000000 14 C 2.963835 4.043072 2.732731 0.000000 15 H 2.732747 3.755994 2.134193 1.080426 0.000000 16 H 4.043428 5.123136 3.757158 1.080475 1.801869 17 S 2.671216 3.150996 3.429958 3.301822 3.721332 18 O 2.582662 2.736204 3.234793 3.948853 3.996512 19 O 3.326408 4.108302 3.825601 2.571066 3.301708 16 17 18 19 16 H 0.000000 17 S 4.099920 0.000000 18 O 4.842543 1.418915 0.000000 19 O 3.082693 1.404148 2.611593 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143787 -1.210478 0.809133 2 1 0 -0.924935 -1.904261 1.143071 3 6 0 1.147894 -1.587172 0.750846 4 1 0 1.468246 -2.605741 0.970114 5 6 0 2.152421 -0.663144 0.237617 6 1 0 3.157548 -1.045565 0.078153 7 6 0 1.784620 0.575697 -0.141502 8 1 0 2.470219 1.233512 -0.679676 9 6 0 0.478578 1.161574 0.227655 10 6 0 -0.521406 0.226073 0.806971 11 6 0 -1.684241 0.626155 1.342750 12 1 0 -2.414829 -0.053660 1.757489 13 1 0 -1.991517 1.660726 1.399421 14 6 0 0.239882 2.469449 0.044930 15 1 0 -0.693591 2.949856 0.300191 16 1 0 0.961914 3.150275 -0.382355 17 16 0 -0.616513 -0.613865 -0.768577 18 8 0 -2.030107 -0.623229 -0.890981 19 8 0 0.418530 0.229199 -1.203967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6147469 1.3637061 1.0797513 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 366.9335350736 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) = 0.222452985967 A.U. after 21 cycles NFock= 20 Conv=0.39D-08 -V/T= 1.0063 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=1.56D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.72D-03 Max=2.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=6.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.85D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.29D-05 Max=9.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 53 RMS=3.03D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 29 RMS=7.14D-08 Max=9.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 7 RMS=1.94D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.84D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.31626 -1.14286 -1.09130 -1.03445 -1.01708 Alpha occ. eigenvalues -- -0.92057 -0.86869 -0.80474 -0.77740 -0.70072 Alpha occ. eigenvalues -- -0.64980 -0.64712 -0.60980 -0.60129 -0.58117 Alpha occ. eigenvalues -- -0.54955 -0.54078 -0.53252 -0.51621 -0.49664 Alpha occ. eigenvalues -- -0.47291 -0.45852 -0.45256 -0.44900 -0.43332 Alpha occ. eigenvalues -- -0.39818 -0.34724 -0.33516 -0.28715 Alpha virt. eigenvalues -- -0.04475 -0.00696 0.01762 0.03231 0.07627 Alpha virt. eigenvalues -- 0.09321 0.09614 0.11106 0.12115 0.13971 Alpha virt. eigenvalues -- 0.15786 0.16426 0.17773 0.18627 0.18813 Alpha virt. eigenvalues -- 0.19206 0.19788 0.21024 0.21948 0.22194 Alpha virt. eigenvalues -- 0.22649 0.24277 0.26285 0.31541 0.32149 Alpha virt. eigenvalues -- 0.32521 0.33403 0.35697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283239 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.810434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176311 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242221 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842440 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.029203 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840809 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.771806 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.273152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089363 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842166 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836067 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.578552 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836504 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824151 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.556309 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.750700 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 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 6.572219 Mulliken charges: 1 1 C -0.283239 2 H 0.189566 3 C -0.176311 4 H 0.155646 5 C -0.242221 6 H 0.157560 7 C -0.029203 8 H 0.159191 9 C 0.228194 10 C -0.273152 11 C -0.089363 12 H 0.157834 13 H 0.163933 14 C -0.578552 15 H 0.163496 16 H 0.175849 17 S 1.443691 18 O -0.750700 19 O -0.572219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.093673 3 C -0.020665 5 C -0.084661 7 C 0.129988 9 C 0.228194 10 C -0.273152 11 C 0.232404 14 C -0.239207 17 S 1.443691 18 O -0.750700 19 O -0.572219 APT charges: 1 1 C -0.283239 2 H 0.189566 3 C -0.176311 4 H 0.155646 5 C -0.242221 6 H 0.157560 7 C -0.029203 8 H 0.159191 9 C 0.228194 10 C -0.273152 11 C -0.089363 12 H 0.157834 13 H 0.163933 14 C -0.578552 15 H 0.163496 16 H 0.175849 17 S 1.443691 18 O -0.750700 19 O -0.572219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093673 3 C -0.020665 5 C -0.084661 7 C 0.129988 9 C 0.228194 10 C -0.273152 11 C 0.232404 14 C -0.239207 17 S 1.443691 18 O -0.750700 19 O -0.572219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3399 Y= -1.8239 Z= 1.8103 Tot= 2.5921 N-N= 3.669335350736D+02 E-N=-6.601371506814D+02 KE=-3.521905565180D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.210 4.172 90.627 0.783 -8.605 53.739 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 -0.012763239 0.015768296 0.079461294 2 1 0.000263336 0.000949626 0.018080726 3 6 0.043490146 -0.093059372 -0.007634820 4 1 0.001501888 0.001134253 0.000428145 5 6 -0.042990036 -0.018575516 0.065341495 6 1 0.000819198 0.000554429 0.001130641 7 6 0.034816120 0.000910850 -0.026043607 8 1 0.002454027 -0.000555034 -0.000717210 9 6 0.106099144 0.021723910 0.011625761 10 6 0.125447834 0.066459818 0.086312894 11 6 0.016412887 0.017562608 0.013573228 12 1 -0.002200088 0.001359228 0.002713594 13 1 0.002104882 0.002155045 -0.003224483 14 6 0.014171114 0.014289768 -0.002311776 15 1 0.000695196 -0.003371317 -0.001670182 16 1 -0.001837177 0.001754734 0.001857462 17 16 -0.230843336 0.029625833 -0.109389157 18 8 -0.032402538 0.021217729 -0.008864627 19 8 -0.025239358 -0.079904886 -0.120669378 ------------------------------------------------------------------- Cartesian Forces: Max 0.230843336 RMS 0.052318620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149899160 RMS 0.025912249 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 --- -0.01184 0.00563 0.00919 0.00982 0.01028 Eigenvalues --- 0.01182 0.01593 0.01767 0.02118 0.02215 Eigenvalues --- 0.02244 0.02491 0.02649 0.02972 0.03041 Eigenvalues --- 0.03290 0.04902 0.06369 0.07544 0.07664 Eigenvalues --- 0.07845 0.08456 0.08668 0.10011 0.10599 Eigenvalues --- 0.10687 0.11082 0.11667 0.12385 0.13537 Eigenvalues --- 0.14380 0.15485 0.18182 0.25826 0.26021 Eigenvalues --- 0.26817 0.26929 0.27307 0.27814 0.27931 Eigenvalues --- 0.28032 0.28882 0.33980 0.34597 0.35810 Eigenvalues --- 0.48288 0.53471 0.62690 0.71772 0.76399 Eigenvalues --- 0.77894 Eigenvectors required to have negative eigenvalues: R11 D25 D20 D33 D23 1 -0.55983 -0.31142 0.23499 0.21730 0.20680 D32 D63 D31 D41 D40 1 0.19018 -0.18756 0.17404 -0.16988 -0.15083 RFO step: Lambda0=1.485713131D-02 Lambda=-1.59727726D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.03014746 RMS(Int)= 0.00127419 Iteration 2 RMS(Cart)= 0.00117235 RMS(Int)= 0.00031136 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00031135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07271 0.01169 0.00000 0.00297 0.00297 2.07568 R2 2.54499 0.07889 0.00000 0.01274 0.01275 2.55774 R3 2.80691 0.05435 0.00000 0.01922 0.01857 2.82548 R4 3.31030 0.10963 0.00000 0.11885 0.11934 3.42965 R5 2.05988 -0.00114 0.00000 -0.00172 -0.00172 2.05816 R6 2.75557 -0.03285 0.00000 -0.00163 -0.00179 2.75379 R7 2.05447 -0.00050 0.00000 0.00061 0.00061 2.05507 R8 2.54499 0.06174 0.00000 -0.00190 -0.00207 2.54292 R9 2.06352 0.00198 0.00000 -0.00039 -0.00039 2.06314 R10 2.79352 0.02253 0.00000 0.00040 -0.00001 2.79351 R11 3.33530 0.04170 0.00000 0.21751 0.21743 3.55273 R12 2.80975 0.05473 0.00000 0.02639 0.02608 2.83583 R13 2.53597 0.01574 0.00000 0.00523 0.00523 2.54119 R14 3.23053 0.09304 0.00000 0.07487 0.07529 3.30582 R15 2.53485 0.02427 0.00000 0.00136 0.00136 2.53621 R16 3.37880 0.14990 0.00000 0.12069 0.12089 3.49969 R17 2.04223 0.00374 0.00000 0.00130 0.00130 2.04353 R18 2.04227 0.00410 0.00000 0.00283 0.00283 2.04510 R19 2.04171 -0.00336 0.00000 -0.00421 -0.00421 2.03750 R20 2.04180 -0.00309 0.00000 -0.00297 -0.00297 2.03883 R21 2.68136 0.03429 0.00000 0.00091 0.00091 2.68227 R22 2.65346 0.10871 0.00000 0.02934 0.02978 2.68323 A1 2.11685 -0.00069 0.00000 0.00069 0.00052 2.11737 A2 2.01655 0.00875 0.00000 0.00501 0.00510 2.02165 A3 1.87282 -0.00094 0.00000 -0.01549 -0.01529 1.85753 A4 2.11097 -0.01270 0.00000 -0.00331 -0.00324 2.10773 A5 1.89137 -0.00346 0.00000 -0.00294 -0.00292 1.88845 A6 2.13475 -0.00274 0.00000 0.00098 0.00120 2.13595 A7 2.09290 0.00463 0.00000 0.00565 0.00520 2.09810 A8 2.04933 -0.00163 0.00000 -0.00591 -0.00571 2.04361 A9 2.05513 -0.00523 0.00000 -0.01062 -0.01036 2.04477 A10 2.08731 0.01035 0.00000 0.00870 0.00804 2.09535 A11 2.13503 -0.00459 0.00000 0.00350 0.00377 2.13880 A12 2.11930 0.00006 0.00000 0.00215 0.00184 2.12114 A13 2.13596 0.00016 0.00000 0.00917 0.00870 2.14466 A14 1.77241 0.00312 0.00000 -0.01211 -0.01214 1.76027 A15 2.02532 -0.00118 0.00000 -0.00765 -0.00815 2.01716 A16 1.88341 -0.01236 0.00000 -0.00775 -0.00709 1.87632 A17 2.02877 -0.00291 0.00000 0.00121 -0.00009 2.02868 A18 2.10528 0.00818 0.00000 0.00872 0.00889 2.11417 A19 2.14912 -0.00529 0.00000 -0.01022 -0.01062 2.13850 A20 1.53029 0.01316 0.00000 0.00610 0.00620 1.53649 A21 1.99464 -0.00002 0.00000 -0.01967 -0.01985 1.97480 A22 2.02427 -0.00452 0.00000 -0.00372 -0.00381 2.02047 A23 2.10397 0.00920 0.00000 0.00536 0.00528 2.10925 A24 2.15435 -0.00484 0.00000 -0.00193 -0.00178 2.15257 A25 1.55881 0.00365 0.00000 -0.00316 -0.00323 1.55558 A26 2.03305 0.00367 0.00000 -0.00170 -0.00156 2.03149 A27 2.15521 0.00045 0.00000 0.00140 0.00139 2.15660 A28 2.15669 -0.00132 0.00000 -0.00309 -0.00309 2.15360 A29 1.97126 0.00086 0.00000 0.00169 0.00169 1.97296 A30 2.15898 0.00210 0.00000 0.00361 0.00360 2.16259 A31 2.15207 -0.00054 0.00000 -0.00258 -0.00258 2.14949 A32 1.97209 -0.00157 0.00000 -0.00109 -0.00110 1.97100 A33 1.92229 0.01702 0.00000 0.02434 0.02466 1.94695 A34 1.85963 -0.02940 0.00000 -0.00839 -0.00824 1.85139 A35 1.70329 0.02569 0.00000 0.04160 0.04153 1.74482 A36 1.52275 -0.02258 0.00000 -0.01185 -0.01164 1.51111 A37 2.36254 0.00886 0.00000 -0.01358 -0.01388 2.34867 A38 2.09643 -0.00066 0.00000 -0.03513 -0.03406 2.06237 A39 1.66462 0.00498 0.00000 0.01167 0.01119 1.67581 D1 0.06773 0.00424 0.00000 0.00724 0.00724 0.07497 D2 3.08675 0.00668 0.00000 0.01392 0.01381 3.10056 D3 2.90041 -0.01226 0.00000 0.01733 0.01751 2.91792 D4 -0.36376 -0.00982 0.00000 0.02400 0.02409 -0.33967 D5 -2.10777 0.00951 0.00000 0.03170 0.03135 -2.07641 D6 0.91125 0.01195 0.00000 0.03837 0.03793 0.94917 D7 -3.03753 -0.01004 0.00000 0.00770 0.00785 -3.02967 D8 0.13980 -0.00508 0.00000 0.01628 0.01634 0.15614 D9 0.39615 0.00689 0.00000 -0.00121 -0.00121 0.39494 D10 -2.70971 0.01184 0.00000 0.00737 0.00728 -2.70243 D11 0.49250 0.00185 0.00000 -0.01005 -0.01031 0.48219 D12 -3.10094 -0.00056 0.00000 -0.01156 -0.01166 -3.11260 D13 2.80640 -0.00226 0.00000 -0.02274 -0.02274 2.78366 D14 -0.78704 -0.00467 0.00000 -0.02424 -0.02409 -0.81113 D15 -2.99863 -0.00236 0.00000 -0.00671 -0.00657 -3.00520 D16 0.03104 0.00252 0.00000 0.00885 0.00876 0.03980 D17 0.02629 -0.00015 0.00000 0.00007 0.00009 0.02638 D18 3.05595 0.00474 0.00000 0.01563 0.01542 3.07138 D19 -2.96329 -0.00542 0.00000 -0.00821 -0.00811 -2.97139 D20 0.25887 0.00946 0.00000 -0.06460 -0.06510 0.19377 D21 -0.87723 -0.01900 0.00000 -0.02701 -0.02614 -0.90337 D22 0.06106 -0.00028 0.00000 0.00718 0.00717 0.06823 D23 -2.99997 0.01460 0.00000 -0.04921 -0.04982 -3.04980 D24 2.14712 -0.01386 0.00000 -0.01162 -0.01086 2.13625 D25 -0.20533 -0.00773 0.00000 0.08714 0.08739 -0.11795 D26 2.93055 -0.01099 0.00000 0.02966 0.02955 2.96010 D27 3.01276 0.00635 0.00000 0.03322 0.03316 3.04592 D28 -0.13454 0.00309 0.00000 -0.02427 -0.02468 -0.15922 D29 0.88187 -0.00117 0.00000 0.00039 0.00026 0.88212 D30 3.12826 -0.00573 0.00000 -0.00813 -0.00806 3.12020 D31 -0.11197 -0.00093 0.00000 -0.05236 -0.05231 -0.16427 D32 2.99275 -0.00572 0.00000 -0.06105 -0.06086 2.93188 D33 -1.16513 -0.00020 0.00000 -0.06638 -0.06599 -1.23112 D34 3.03549 0.00237 0.00000 0.00664 0.00634 3.04183 D35 -0.14298 -0.00242 0.00000 -0.00205 -0.00222 -0.14520 D36 1.98233 0.00310 0.00000 -0.00738 -0.00734 1.97498 D37 0.98097 -0.00545 0.00000 0.02952 0.02932 1.01029 D38 -2.19751 -0.01025 0.00000 0.02083 0.02076 -2.17674 D39 -0.07220 -0.00472 0.00000 0.01550 0.01564 -0.05656 D40 -3.13724 -0.00268 0.00000 0.04300 0.04291 -3.09432 D41 0.01410 -0.00232 0.00000 0.05065 0.05057 0.06468 D42 -0.00176 -0.00615 0.00000 -0.01853 -0.01858 -0.02034 D43 -3.13360 -0.00580 0.00000 -0.01087 -0.01092 3.13866 D44 1.81292 0.00827 0.00000 -0.03216 -0.03204 1.78088 D45 -1.31892 0.00862 0.00000 -0.02450 -0.02438 -1.34330 D46 0.09239 0.00641 0.00000 -0.01747 -0.01818 0.07420 D47 -2.09946 0.00548 0.00000 -0.00375 -0.00418 -2.10364 D48 -0.04660 -0.00191 0.00000 -0.00637 -0.00625 -0.05285 D49 3.10194 -0.00127 0.00000 -0.00577 -0.00566 3.09628 D50 3.13349 0.00339 0.00000 0.00289 0.00292 3.13641 D51 -0.00116 0.00403 0.00000 0.00349 0.00351 0.00235 D52 1.24442 -0.00131 0.00000 0.01024 0.01010 1.25452 D53 -1.89023 -0.00067 0.00000 0.01083 0.01069 -1.87954 D54 -2.27559 -0.00265 0.00000 -0.00514 -0.00543 -2.28102 D55 0.08797 0.00483 0.00000 -0.01776 -0.01818 0.06979 D56 -0.04915 -0.00474 0.00000 -0.00999 -0.01008 -0.05923 D57 2.31441 0.00274 0.00000 -0.02261 -0.02282 2.29158 D58 -0.07075 0.00661 0.00000 0.01830 0.01781 -0.05295 D59 -0.88464 0.01653 0.00000 0.04843 0.04782 -0.83681 D60 0.73707 -0.01346 0.00000 -0.01365 -0.01338 0.72369 D61 -0.07682 -0.00354 0.00000 0.01648 0.01664 -0.06018 D62 2.44787 0.00108 0.00000 0.03237 0.03229 2.48016 D63 1.63398 0.01100 0.00000 0.06250 0.06231 1.69629 Item Value Threshold Converged? Maximum Force 0.149899 0.000450 NO RMS Force 0.025912 0.000300 NO Maximum Displacement 0.159945 0.001800 NO RMS Displacement 0.030601 0.001200 NO Predicted change in Energy=-4.949696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297797 -0.053529 1.437048 2 1 0 -1.000452 0.418575 2.136968 3 6 0 -0.045955 -1.382619 1.482335 4 1 0 -0.572006 -2.053185 2.160434 5 6 0 0.851508 -1.992469 0.509610 6 1 0 0.917896 -3.077937 0.507798 7 6 0 1.469247 -1.227900 -0.409425 8 1 0 2.019194 -1.669220 -1.242939 9 6 0 1.478127 0.249132 -0.349737 10 6 0 0.623580 0.875230 0.713145 11 6 0 0.698525 2.172011 1.050769 12 1 0 0.081428 2.628056 1.812753 13 1 0 1.379343 2.870979 0.582657 14 6 0 2.271264 0.972930 -1.159294 15 1 0 2.344633 2.048089 -1.125243 16 1 0 2.891580 0.533311 -1.924786 17 16 0 -0.882326 0.356121 -0.231587 18 8 0 -1.597385 1.582144 -0.247222 19 8 0 0.007883 -0.289731 -1.129659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098405 0.000000 3 C 1.353498 2.141006 0.000000 4 H 2.144086 2.508727 1.089132 0.000000 5 C 2.437321 3.448359 1.457241 2.180666 0.000000 6 H 3.389463 4.308114 2.180100 2.449721 1.087498 7 C 2.812661 3.910807 2.428689 3.384079 1.345657 8 H 3.893743 4.990082 3.431340 4.294729 2.130588 9 C 2.537343 3.515077 2.888239 3.975509 2.481109 10 C 1.495181 2.207552 2.477461 3.478461 2.883934 11 C 2.468784 2.672244 3.657307 4.549493 4.202279 12 H 2.734202 2.481408 4.026278 4.739396 4.862145 13 H 3.477863 3.754144 4.575368 5.526712 4.892553 14 C 3.794033 4.677261 4.230403 5.316216 3.687076 15 H 4.238463 4.948427 4.927893 6.010233 4.607414 16 H 4.671021 5.626626 4.889618 5.947723 4.058046 17 S 1.814891 2.372321 2.580748 3.409225 3.011881 18 O 2.683490 2.719299 3.766712 4.479267 4.398606 19 O 2.595615 3.491316 2.831927 3.777665 2.509626 6 7 8 9 10 6 H 0.000000 7 C 2.137270 0.000000 8 H 2.502483 1.091764 0.000000 9 C 3.481180 1.478264 2.184179 0.000000 10 C 3.969423 2.529521 3.499747 1.500656 0.000000 11 C 5.282508 3.779627 4.664796 2.503330 1.342105 12 H 5.912778 4.661814 5.617719 3.505197 2.139033 13 H 5.967256 4.218190 4.935141 2.784457 2.138041 14 C 4.584793 2.459509 2.655465 1.344742 2.496083 15 H 5.565837 3.465660 3.733383 2.142076 2.778001 16 H 4.780586 2.724190 2.465181 2.135272 3.495627 17 S 3.947182 2.840889 3.680171 2.365829 1.851958 18 O 5.349117 4.162559 4.964118 3.353536 2.520857 19 O 3.359090 1.880023 2.441556 1.749362 2.265423 11 12 13 14 15 11 C 0.000000 12 H 1.081390 0.000000 13 H 1.082220 1.804642 0.000000 14 C 2.965751 4.045724 2.726262 0.000000 15 H 2.731311 3.753702 2.127406 1.078197 0.000000 16 H 4.043359 5.123875 3.746841 1.078904 1.798046 17 S 2.727817 3.204658 3.478887 3.344581 3.751619 18 O 2.702578 2.855843 3.348239 4.021127 4.065407 19 O 3.360272 4.144475 3.847469 2.591926 3.305423 16 17 18 19 16 H 0.000000 17 S 4.140131 0.000000 18 O 4.905617 1.419397 0.000000 19 O 3.102472 1.419905 2.619064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160473 -1.189019 0.865589 2 1 0 -0.958360 -1.841092 1.245944 3 6 0 1.114772 -1.628884 0.755030 4 1 0 1.397233 -2.658669 0.969429 5 6 0 2.144535 -0.760210 0.199561 6 1 0 3.119730 -1.203482 0.012053 7 6 0 1.840044 0.499342 -0.163211 8 1 0 2.543967 1.118295 -0.722977 9 6 0 0.558519 1.147744 0.186839 10 6 0 -0.469601 0.273687 0.843316 11 6 0 -1.578714 0.751720 1.428636 12 1 0 -2.324223 0.125063 1.898659 13 1 0 -1.822151 1.805287 1.472627 14 6 0 0.369281 2.464612 -0.009068 15 1 0 -0.530042 2.990817 0.268124 16 1 0 1.102326 3.102854 -0.477392 17 16 0 -0.704269 -0.611072 -0.766615 18 8 0 -2.120004 -0.575942 -0.862269 19 8 0 0.348710 0.198959 -1.267827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5657082 1.3163897 1.0594797 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 363.8771503226 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 0.009512 -0.017281 0.023920 Ang= 3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.172357777140 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0049 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 -0.003565205 0.010132252 0.060539651 2 1 0.001686535 0.000187111 0.013554641 3 6 0.032502624 -0.065162158 -0.006773152 4 1 0.000551805 0.001376875 0.000693814 5 6 -0.033059397 -0.012098920 0.048480770 6 1 0.001137429 0.000344041 0.000304913 7 6 0.026883738 0.000119586 -0.018493232 8 1 0.001921628 -0.000508064 -0.000372989 9 6 0.083994798 0.018207924 0.015250309 10 6 0.099461773 0.047113090 0.068157377 11 6 0.011932459 0.010743003 0.009551232 12 1 -0.001414834 0.000894414 0.001938464 13 1 0.001321108 0.001452482 -0.002417830 14 6 0.009907841 0.009574191 -0.000055650 15 1 0.000243891 -0.002338817 -0.001429476 16 1 -0.001315859 0.001210903 0.001256179 17 16 -0.181756791 0.020375034 -0.092871139 18 8 -0.022167539 0.014155614 -0.005563415 19 8 -0.028266003 -0.055778561 -0.091750468 ------------------------------------------------------------------- Cartesian Forces: Max 0.181756791 RMS 0.040620057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118655433 RMS 0.019565955 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 --- -0.00889 0.00563 0.00919 0.00981 0.01028 Eigenvalues --- 0.01182 0.01597 0.01766 0.02118 0.02201 Eigenvalues --- 0.02243 0.02492 0.02646 0.02971 0.03043 Eigenvalues --- 0.03291 0.04868 0.06354 0.07542 0.07658 Eigenvalues --- 0.07832 0.08456 0.08668 0.10010 0.10598 Eigenvalues --- 0.10681 0.11082 0.11659 0.12335 0.13443 Eigenvalues --- 0.14367 0.15280 0.17699 0.25814 0.26004 Eigenvalues --- 0.26816 0.26929 0.27297 0.27812 0.27931 Eigenvalues --- 0.28031 0.28874 0.33978 0.34536 0.35516 Eigenvalues --- 0.48155 0.53128 0.62673 0.71457 0.76395 Eigenvalues --- 0.77756 Eigenvectors required to have negative eigenvalues: R11 D25 D20 D33 D63 1 -0.56658 -0.29939 0.22118 0.21690 -0.20066 D23 D32 D31 D41 D62 1 0.19466 0.18658 0.16683 -0.16424 -0.15323 RFO step: Lambda0=6.922620442D-03 Lambda=-1.15063334D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02831809 RMS(Int)= 0.00082242 Iteration 2 RMS(Cart)= 0.00076492 RMS(Int)= 0.00029067 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00029067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07568 0.00764 0.00000 0.00073 0.00073 2.07641 R2 2.55774 0.05370 0.00000 0.00479 0.00482 2.56256 R3 2.82548 0.03604 0.00000 0.00801 0.00727 2.83275 R4 3.42965 0.08661 0.00000 0.12588 0.12641 3.55606 R5 2.05816 -0.00068 0.00000 -0.00083 -0.00083 2.05734 R6 2.75379 -0.02556 0.00000 0.00153 0.00143 2.75521 R7 2.05507 -0.00027 0.00000 0.00057 0.00057 2.05564 R8 2.54292 0.04378 0.00000 -0.00450 -0.00463 2.53829 R9 2.06314 0.00146 0.00000 -0.00012 -0.00012 2.06301 R10 2.79351 0.01460 0.00000 -0.00087 -0.00149 2.79202 R11 3.55273 0.03453 0.00000 0.21021 0.21032 3.76305 R12 2.83583 0.03608 0.00000 0.01496 0.01462 2.85045 R13 2.54119 0.00990 0.00000 0.00236 0.00236 2.54356 R14 3.30582 0.07501 0.00000 0.09232 0.09280 3.39862 R15 2.53621 0.01559 0.00000 -0.00059 -0.00059 2.53562 R16 3.49969 0.11866 0.00000 0.12741 0.12749 3.62718 R17 2.04353 0.00255 0.00000 0.00056 0.00056 2.04409 R18 2.04510 0.00282 0.00000 0.00167 0.00167 2.04677 R19 2.03750 -0.00236 0.00000 -0.00260 -0.00260 2.03489 R20 2.03883 -0.00214 0.00000 -0.00169 -0.00169 2.03715 R21 2.68227 0.02346 0.00000 -0.00170 -0.00170 2.68058 R22 2.68323 0.07685 0.00000 0.01595 0.01638 2.69962 A1 2.11737 -0.00087 0.00000 0.00070 0.00049 2.11787 A2 2.02165 0.00606 0.00000 0.00384 0.00393 2.02558 A3 1.85753 -0.00045 0.00000 -0.01655 -0.01635 1.84117 A4 2.10773 -0.00874 0.00000 -0.00190 -0.00178 2.10596 A5 1.88845 -0.00333 0.00000 -0.00436 -0.00429 1.88415 A6 2.13595 -0.00284 0.00000 0.00045 0.00063 2.13658 A7 2.09810 0.00333 0.00000 0.00393 0.00356 2.10166 A8 2.04361 -0.00031 0.00000 -0.00358 -0.00342 2.04019 A9 2.04477 -0.00267 0.00000 -0.00667 -0.00646 2.03831 A10 2.09535 0.00680 0.00000 0.00511 0.00457 2.09992 A11 2.13880 -0.00377 0.00000 0.00277 0.00300 2.14180 A12 2.12114 0.00004 0.00000 0.00132 0.00117 2.12231 A13 2.14466 0.00025 0.00000 0.00506 0.00484 2.14950 A14 1.76027 0.00173 0.00000 -0.01060 -0.01060 1.74967 A15 2.01716 -0.00051 0.00000 -0.00556 -0.00596 2.01120 A16 1.87632 -0.00918 0.00000 -0.00506 -0.00449 1.87182 A17 2.02868 -0.00248 0.00000 -0.00045 -0.00125 2.02743 A18 2.11417 0.00604 0.00000 0.00508 0.00523 2.11940 A19 2.13850 -0.00367 0.00000 -0.00739 -0.00778 2.13072 A20 1.53649 0.00992 0.00000 0.00450 0.00461 1.54110 A21 1.97480 0.00025 0.00000 -0.02023 -0.02022 1.95457 A22 2.02047 -0.00255 0.00000 -0.00134 -0.00144 2.01903 A23 2.10925 0.00610 0.00000 0.00199 0.00195 2.11119 A24 2.15257 -0.00370 0.00000 -0.00099 -0.00087 2.15170 A25 1.55558 0.00239 0.00000 -0.00233 -0.00237 1.55321 A26 2.03149 0.00307 0.00000 -0.00400 -0.00387 2.02762 A27 2.15660 0.00033 0.00000 0.00146 0.00146 2.15806 A28 2.15360 -0.00100 0.00000 -0.00214 -0.00214 2.15147 A29 1.97296 0.00067 0.00000 0.00068 0.00068 1.97364 A30 2.16259 0.00150 0.00000 0.00257 0.00257 2.16515 A31 2.14949 -0.00040 0.00000 -0.00187 -0.00188 2.14761 A32 1.97100 -0.00111 0.00000 -0.00080 -0.00080 1.97019 A33 1.94695 0.01182 0.00000 0.02014 0.02046 1.96741 A34 1.85139 -0.02236 0.00000 -0.00855 -0.00842 1.84297 A35 1.74482 0.01834 0.00000 0.03619 0.03606 1.78088 A36 1.51111 -0.01649 0.00000 -0.00916 -0.00899 1.50212 A37 2.34867 0.00723 0.00000 -0.01233 -0.01259 2.33608 A38 2.06237 0.00019 0.00000 -0.03044 -0.02955 2.03282 A39 1.67581 0.00367 0.00000 0.00900 0.00854 1.68436 D1 0.07497 0.00336 0.00000 0.00344 0.00344 0.07841 D2 3.10056 0.00527 0.00000 0.01164 0.01152 3.11208 D3 2.91792 -0.00987 0.00000 0.01461 0.01485 2.93278 D4 -0.33967 -0.00796 0.00000 0.02281 0.02293 -0.31674 D5 -2.07641 0.00782 0.00000 0.03039 0.03001 -2.04641 D6 0.94917 0.00973 0.00000 0.03860 0.03809 0.98726 D7 -3.02967 -0.00801 0.00000 0.00712 0.00728 -3.02240 D8 0.15614 -0.00440 0.00000 0.01545 0.01549 0.17163 D9 0.39494 0.00549 0.00000 -0.00302 -0.00306 0.39188 D10 -2.70243 0.00910 0.00000 0.00531 0.00515 -2.69728 D11 0.48219 0.00188 0.00000 -0.00589 -0.00615 0.47604 D12 -3.11260 -0.00100 0.00000 -0.01151 -0.01163 -3.12423 D13 2.78366 -0.00184 0.00000 -0.01970 -0.01967 2.76399 D14 -0.81113 -0.00471 0.00000 -0.02532 -0.02516 -0.83629 D15 -3.00520 -0.00183 0.00000 -0.00924 -0.00908 -3.01428 D16 0.03980 0.00199 0.00000 0.00455 0.00450 0.04430 D17 0.02638 -0.00020 0.00000 -0.00122 -0.00120 0.02518 D18 3.07138 0.00362 0.00000 0.01256 0.01238 3.08376 D19 -2.97139 -0.00453 0.00000 -0.00917 -0.00905 -2.98044 D20 0.19377 0.00738 0.00000 -0.05266 -0.05303 0.14074 D21 -0.90337 -0.01503 0.00000 -0.02350 -0.02266 -0.92602 D22 0.06823 -0.00039 0.00000 0.00486 0.00483 0.07306 D23 -3.04980 0.01152 0.00000 -0.03864 -0.03915 -3.08894 D24 2.13625 -0.01089 0.00000 -0.00947 -0.00878 2.12748 D25 -0.11795 -0.00694 0.00000 0.07102 0.07123 -0.04672 D26 2.96010 -0.00895 0.00000 0.02306 0.02311 2.98322 D27 3.04592 0.00431 0.00000 0.02984 0.02974 3.07566 D28 -0.15922 0.00230 0.00000 -0.01812 -0.01838 -0.17760 D29 0.88212 -0.00077 0.00000 0.00126 0.00099 0.88312 D30 3.12020 -0.00430 0.00000 -0.00556 -0.00558 3.11463 D31 -0.16427 0.00007 0.00000 -0.04172 -0.04171 -0.20598 D32 2.93188 -0.00337 0.00000 -0.05020 -0.05005 2.88183 D33 -1.23112 0.00089 0.00000 -0.05739 -0.05704 -1.28816 D34 3.04183 0.00172 0.00000 0.00647 0.00623 3.04806 D35 -0.14520 -0.00172 0.00000 -0.00201 -0.00212 -0.14731 D36 1.97498 0.00254 0.00000 -0.00920 -0.00910 1.96588 D37 1.01029 -0.00447 0.00000 0.03005 0.02969 1.03998 D38 -2.17674 -0.00790 0.00000 0.02157 0.02135 -2.15539 D39 -0.05656 -0.00365 0.00000 0.01438 0.01436 -0.04220 D40 -3.09432 -0.00268 0.00000 0.03473 0.03462 -3.05971 D41 0.06468 -0.00221 0.00000 0.04213 0.04202 0.10670 D42 -0.02034 -0.00474 0.00000 -0.01601 -0.01609 -0.03643 D43 3.13866 -0.00426 0.00000 -0.00860 -0.00868 3.12998 D44 1.78088 0.00643 0.00000 -0.02968 -0.02949 1.75139 D45 -1.34330 0.00691 0.00000 -0.02227 -0.02208 -1.36538 D46 0.07420 0.00521 0.00000 -0.01655 -0.01713 0.05707 D47 -2.10364 0.00431 0.00000 -0.00536 -0.00574 -2.10938 D48 -0.05285 -0.00138 0.00000 -0.00599 -0.00585 -0.05870 D49 3.09628 -0.00087 0.00000 -0.00572 -0.00558 3.09070 D50 3.13641 0.00246 0.00000 0.00300 0.00301 3.13942 D51 0.00235 0.00296 0.00000 0.00327 0.00328 0.00563 D52 1.25452 -0.00080 0.00000 0.01039 0.01024 1.26475 D53 -1.87954 -0.00029 0.00000 0.01067 0.01051 -1.86903 D54 -2.28102 -0.00173 0.00000 -0.00513 -0.00540 -2.28643 D55 0.06979 0.00418 0.00000 -0.01617 -0.01655 0.05323 D56 -0.05923 -0.00351 0.00000 -0.00916 -0.00924 -0.06846 D57 2.29158 0.00241 0.00000 -0.02019 -0.02038 2.27120 D58 -0.05295 0.00524 0.00000 0.01664 0.01628 -0.03666 D59 -0.83681 0.01320 0.00000 0.04968 0.04877 -0.78805 D60 0.72369 -0.01098 0.00000 -0.01779 -0.01723 0.70646 D61 -0.06018 -0.00303 0.00000 0.01524 0.01525 -0.04492 D62 2.48016 -0.00058 0.00000 0.02260 0.02277 2.50293 D63 1.69629 0.00737 0.00000 0.05564 0.05526 1.75155 Item Value Threshold Converged? Maximum Force 0.118655 0.000450 NO RMS Force 0.019566 0.000300 NO Maximum Displacement 0.147843 0.001800 NO RMS Displacement 0.028581 0.001200 NO Predicted change in Energy=-3.793332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291755 -0.054113 1.449490 2 1 0 -0.992973 0.415887 2.152864 3 6 0 -0.045175 -1.387105 1.484077 4 1 0 -0.576158 -2.061675 2.153605 5 6 0 0.861147 -1.995449 0.517511 6 1 0 0.922778 -3.081501 0.519365 7 6 0 1.500544 -1.233562 -0.385207 8 1 0 2.064817 -1.674770 -1.209062 9 6 0 1.476164 0.243467 -0.358283 10 6 0 0.630117 0.875155 0.718947 11 6 0 0.722608 2.168448 1.064265 12 1 0 0.117656 2.627929 1.834299 13 1 0 1.408584 2.861655 0.593080 14 6 0 2.269269 0.973395 -1.164438 15 1 0 2.339214 2.047387 -1.129973 16 1 0 2.887974 0.537433 -1.932063 17 16 0 -0.938897 0.371783 -0.265424 18 8 0 -1.675620 1.583759 -0.287702 19 8 0 -0.042005 -0.258136 -1.181728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098791 0.000000 3 C 1.356048 2.143916 0.000000 4 H 2.146386 2.512380 1.088695 0.000000 5 C 2.442653 3.453503 1.457996 2.178770 0.000000 6 H 3.391947 4.309309 2.176828 2.440819 1.087800 7 C 2.823038 3.921748 2.430441 3.382903 1.343205 8 H 3.904851 5.002347 3.433339 4.293248 2.129016 9 C 2.546003 3.525936 2.892668 3.979358 2.481534 10 C 1.499027 2.213926 2.481787 3.484009 2.886923 11 C 2.473279 2.683232 3.661651 4.557126 4.201926 12 H 2.740263 2.495618 4.033567 4.751391 4.864394 13 H 3.482282 3.765924 4.578128 5.532958 4.888442 14 C 3.800952 4.685886 4.235947 5.321421 3.691314 15 H 4.241689 4.954017 4.930954 6.013791 4.609058 16 H 4.679263 5.635881 4.896654 5.953844 4.064964 17 S 1.881784 2.419295 2.636889 3.450363 3.075214 18 O 2.759627 2.790393 3.824080 4.523051 4.460302 19 O 2.650907 3.532443 2.895013 3.829168 2.592558 6 7 8 9 10 6 H 0.000000 7 C 2.137041 0.000000 8 H 2.504117 1.091699 0.000000 9 C 3.483090 1.477475 2.179443 0.000000 10 C 3.972482 2.534459 3.503955 1.508392 0.000000 11 C 5.281946 3.778866 4.662603 2.509391 1.341792 12 H 5.913954 4.663656 5.618425 3.512636 2.139822 13 H 5.963434 4.211449 4.925192 2.786497 2.137296 14 C 4.592429 2.463493 2.656420 1.345993 2.498721 15 H 5.570646 3.467372 3.733096 2.143476 2.777345 16 H 4.792512 2.730229 2.468635 2.134575 3.498546 17 S 4.000862 2.922730 3.755148 2.420249 1.919421 18 O 5.400711 4.246742 5.045571 3.425654 2.613788 19 O 3.434518 1.991321 2.538956 1.798472 2.312717 11 12 13 14 15 11 C 0.000000 12 H 1.081684 0.000000 13 H 1.083104 1.806031 0.000000 14 C 2.964360 4.044668 2.719407 0.000000 15 H 2.728141 3.749568 2.120853 1.076819 0.000000 16 H 4.040669 5.121554 3.737239 1.078011 1.795675 17 S 2.785081 3.258118 3.528053 3.385630 3.781680 18 O 2.814458 2.967999 3.452696 4.086975 4.128349 19 O 3.393734 4.177472 3.871337 2.618960 3.314863 16 17 18 19 16 H 0.000000 17 S 4.177328 0.000000 18 O 4.962370 1.418500 0.000000 19 O 3.127412 1.428575 2.619267 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170248 -1.159574 0.924555 2 1 0 -0.981476 -1.764044 1.353353 3 6 0 1.076536 -1.666981 0.760442 4 1 0 1.316271 -2.707051 0.975005 5 6 0 2.128605 -0.858926 0.155503 6 1 0 3.069459 -1.360621 -0.059913 7 6 0 1.886789 0.413890 -0.198990 8 1 0 2.604921 0.990815 -0.784866 9 6 0 0.638321 1.125249 0.144855 10 6 0 -0.405699 0.320103 0.877666 11 6 0 -1.452393 0.872921 1.509513 12 1 0 -2.205408 0.301238 2.035047 13 1 0 -1.632607 1.940529 1.538689 14 6 0 0.502605 2.447477 -0.067253 15 1 0 -0.357923 3.021104 0.232720 16 1 0 1.243387 3.039780 -0.579626 17 16 0 -0.795808 -0.601531 -0.760193 18 8 0 -2.210489 -0.515334 -0.818407 19 8 0 0.266641 0.165058 -1.329727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5249487 1.2723849 1.0422464 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 361.2322187966 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 0.009840 -0.019204 0.024923 Ang= 3.78 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) = 0.133405415068 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0038 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 0.002928603 0.006320378 0.047963335 2 1 0.002156697 -0.000209448 0.009995396 3 6 0.023474217 -0.045400007 -0.005580686 4 1 -0.000031826 0.001360938 0.000764661 5 6 -0.025326060 -0.008858175 0.036905023 6 1 0.001375393 0.000196869 -0.000064889 7 6 0.020494525 -0.000126092 -0.015228332 8 1 0.001931154 -0.000641368 -0.000056566 9 6 0.067894251 0.016063511 0.018304734 10 6 0.078710906 0.032292151 0.053350809 11 6 0.008479237 0.007016099 0.006622795 12 1 -0.000852805 0.000589972 0.001388256 13 1 0.000742632 0.001007571 -0.001725444 14 6 0.006809509 0.005931331 0.000884271 15 1 -0.000182800 -0.001440650 -0.001285489 16 1 -0.000797223 0.000781739 0.000785411 17 16 -0.142768312 0.012999108 -0.079460444 18 8 -0.015510779 0.010460712 -0.003367415 19 8 -0.029527319 -0.038344638 -0.070195425 ------------------------------------------------------------------- Cartesian Forces: Max 0.142768312 RMS 0.031866948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094043704 RMS 0.014976742 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00145 0.00570 0.00920 0.00980 0.01028 Eigenvalues --- 0.01181 0.01610 0.01764 0.02113 0.02186 Eigenvalues --- 0.02241 0.02495 0.02642 0.02968 0.03045 Eigenvalues --- 0.03292 0.04831 0.06316 0.07514 0.07646 Eigenvalues --- 0.07811 0.08456 0.08667 0.10008 0.10594 Eigenvalues --- 0.10662 0.11082 0.11629 0.12165 0.13185 Eigenvalues --- 0.14331 0.14712 0.16993 0.25791 0.25967 Eigenvalues --- 0.26816 0.26928 0.27277 0.27805 0.27928 Eigenvalues --- 0.28028 0.28854 0.33966 0.34323 0.34972 Eigenvalues --- 0.47940 0.52625 0.62628 0.70911 0.76387 Eigenvalues --- 0.77552 Eigenvectors required to have negative eigenvalues: R11 D25 D63 D33 D62 1 -0.55058 -0.27206 -0.24720 0.20813 -0.19927 D20 D32 D23 D41 D31 1 0.19373 0.17331 0.16771 -0.15175 0.14661 RFO step: Lambda0=1.787727741D-03 Lambda=-8.90515814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.02781074 RMS(Int)= 0.00079573 Iteration 2 RMS(Cart)= 0.00075724 RMS(Int)= 0.00026683 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00026683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07641 0.00493 0.00000 -0.00107 -0.00107 2.07534 R2 2.56256 0.03651 0.00000 -0.00339 -0.00336 2.55920 R3 2.83275 0.02372 0.00000 0.00029 -0.00039 2.83236 R4 3.55606 0.06952 0.00000 0.13354 0.13399 3.69005 R5 2.05734 -0.00036 0.00000 -0.00027 -0.00027 2.05706 R6 2.75521 -0.01921 0.00000 0.00832 0.00823 2.76344 R7 2.05564 -0.00012 0.00000 0.00032 0.00032 2.05596 R8 2.53829 0.03248 0.00000 -0.00634 -0.00647 2.53182 R9 2.06301 0.00130 0.00000 0.00030 0.00030 2.06332 R10 2.79202 0.00968 0.00000 -0.00033 -0.00085 2.79117 R11 3.76305 0.02889 0.00000 0.20970 0.20981 3.97286 R12 2.85045 0.02329 0.00000 0.00822 0.00797 2.85842 R13 2.54356 0.00606 0.00000 0.00062 0.00062 2.54418 R14 3.39862 0.06100 0.00000 0.09548 0.09594 3.49456 R15 2.53562 0.01050 0.00000 -0.00039 -0.00039 2.53523 R16 3.62718 0.09404 0.00000 0.11910 0.11910 3.74628 R17 2.04409 0.00172 0.00000 0.00001 0.00001 2.04409 R18 2.04677 0.00187 0.00000 0.00057 0.00057 2.04734 R19 2.03489 -0.00149 0.00000 -0.00108 -0.00108 2.03382 R20 2.03715 -0.00133 0.00000 -0.00044 -0.00044 2.03671 R21 2.68058 0.01705 0.00000 -0.00220 -0.00220 2.67838 R22 2.69962 0.05382 0.00000 0.00316 0.00350 2.70312 A1 2.11787 -0.00098 0.00000 0.00182 0.00148 2.11935 A2 2.02558 0.00416 0.00000 0.00326 0.00336 2.02893 A3 1.84117 -0.00013 0.00000 -0.02034 -0.02013 1.82104 A4 2.10596 -0.00579 0.00000 0.00061 0.00067 2.10662 A5 1.88415 -0.00305 0.00000 -0.00662 -0.00656 1.87760 A6 2.13658 -0.00264 0.00000 0.00171 0.00184 2.13842 A7 2.10166 0.00238 0.00000 0.00315 0.00284 2.10450 A8 2.04019 0.00039 0.00000 -0.00388 -0.00377 2.03642 A9 2.03831 -0.00100 0.00000 -0.00521 -0.00502 2.03328 A10 2.09992 0.00423 0.00000 0.00313 0.00266 2.10258 A11 2.14180 -0.00299 0.00000 0.00304 0.00324 2.14504 A12 2.12231 0.00007 0.00000 0.00129 0.00127 2.12359 A13 2.14950 0.00003 0.00000 0.00109 0.00094 2.15044 A14 1.74967 0.00085 0.00000 -0.00795 -0.00793 1.74174 A15 2.01120 0.00006 0.00000 -0.00289 -0.00312 2.00808 A16 1.87182 -0.00667 0.00000 0.00191 0.00237 1.87419 A17 2.02743 -0.00186 0.00000 -0.00023 -0.00078 2.02664 A18 2.11940 0.00411 0.00000 0.00119 0.00138 2.12078 A19 2.13072 -0.00232 0.00000 -0.00500 -0.00537 2.12535 A20 1.54110 0.00747 0.00000 0.00292 0.00299 1.54409 A21 1.95457 0.00027 0.00000 -0.02390 -0.02383 1.93074 A22 2.01903 -0.00116 0.00000 0.00058 0.00045 2.01947 A23 2.11119 0.00383 0.00000 -0.00060 -0.00064 2.11055 A24 2.15170 -0.00280 0.00000 -0.00045 -0.00032 2.15138 A25 1.55321 0.00149 0.00000 -0.00259 -0.00260 1.55061 A26 2.02762 0.00244 0.00000 -0.00684 -0.00677 2.02085 A27 2.15806 0.00023 0.00000 0.00105 0.00105 2.15911 A28 2.15147 -0.00066 0.00000 -0.00111 -0.00111 2.15035 A29 1.97364 0.00043 0.00000 0.00006 0.00006 1.97370 A30 2.16515 0.00100 0.00000 0.00165 0.00164 2.16680 A31 2.14761 -0.00025 0.00000 -0.00136 -0.00137 2.14624 A32 1.97019 -0.00076 0.00000 -0.00041 -0.00042 1.96978 A33 1.96741 0.00812 0.00000 0.01905 0.01950 1.98691 A34 1.84297 -0.01690 0.00000 -0.00531 -0.00521 1.83777 A35 1.78088 0.01298 0.00000 0.04097 0.04087 1.82174 A36 1.50212 -0.01198 0.00000 -0.00516 -0.00508 1.49704 A37 2.33608 0.00577 0.00000 -0.00871 -0.00915 2.32693 A38 2.03282 0.00073 0.00000 -0.02821 -0.02744 2.00539 A39 1.68436 0.00271 0.00000 0.00644 0.00604 1.69039 D1 0.07841 0.00250 0.00000 -0.00466 -0.00468 0.07373 D2 3.11208 0.00400 0.00000 0.00611 0.00594 3.11802 D3 2.93278 -0.00771 0.00000 0.01949 0.01976 2.95254 D4 -0.31674 -0.00620 0.00000 0.03026 0.03039 -0.28635 D5 -2.04641 0.00623 0.00000 0.02841 0.02800 -2.01841 D6 0.98726 0.00774 0.00000 0.03917 0.03862 1.02588 D7 -3.02240 -0.00624 0.00000 0.01189 0.01205 -3.01034 D8 0.17163 -0.00360 0.00000 0.02167 0.02171 0.19334 D9 0.39188 0.00416 0.00000 -0.01083 -0.01091 0.38097 D10 -2.69728 0.00680 0.00000 -0.00105 -0.00125 -2.69853 D11 0.47604 0.00172 0.00000 -0.01476 -0.01510 0.46095 D12 -3.12423 -0.00123 0.00000 -0.01058 -0.01079 -3.13502 D13 2.76399 -0.00156 0.00000 -0.03048 -0.03050 2.73349 D14 -0.83629 -0.00452 0.00000 -0.02630 -0.02619 -0.86247 D15 -3.01428 -0.00153 0.00000 -0.01613 -0.01596 -3.03024 D16 0.04430 0.00143 0.00000 -0.00334 -0.00336 0.04095 D17 0.02518 -0.00030 0.00000 -0.00563 -0.00563 0.01955 D18 3.08376 0.00266 0.00000 0.00716 0.00698 3.09074 D19 -2.98044 -0.00383 0.00000 -0.01304 -0.01293 -2.99337 D20 0.14074 0.00593 0.00000 -0.04449 -0.04474 0.09600 D21 -0.92602 -0.01171 0.00000 -0.01618 -0.01546 -0.94148 D22 0.07306 -0.00056 0.00000 0.00014 0.00011 0.07317 D23 -3.08894 0.00920 0.00000 -0.03132 -0.03171 -3.12065 D24 2.12748 -0.00844 0.00000 -0.00300 -0.00243 2.12505 D25 -0.04672 -0.00627 0.00000 0.06144 0.06161 0.01489 D26 2.98322 -0.00712 0.00000 0.02121 0.02131 3.00452 D27 3.07566 0.00293 0.00000 0.03186 0.03176 3.10742 D28 -0.17760 0.00207 0.00000 -0.00836 -0.00853 -0.18613 D29 0.88312 -0.00060 0.00000 -0.00201 -0.00225 0.88087 D30 3.11463 -0.00320 0.00000 -0.00388 -0.00390 3.11073 D31 -0.20598 0.00087 0.00000 -0.03274 -0.03279 -0.23877 D32 2.88183 -0.00162 0.00000 -0.04277 -0.04271 2.83912 D33 -1.28816 0.00152 0.00000 -0.05348 -0.05327 -1.34143 D34 3.04806 0.00128 0.00000 0.00734 0.00715 3.05521 D35 -0.14731 -0.00121 0.00000 -0.00270 -0.00277 -0.15009 D36 1.96588 0.00193 0.00000 -0.01340 -0.01333 1.95256 D37 1.03998 -0.00351 0.00000 0.03555 0.03518 1.07516 D38 -2.15539 -0.00599 0.00000 0.02551 0.02526 -2.13013 D39 -0.04220 -0.00286 0.00000 0.01480 0.01471 -0.02749 D40 -3.05971 -0.00282 0.00000 0.02952 0.02940 -3.03031 D41 0.10670 -0.00224 0.00000 0.03636 0.03624 0.14294 D42 -0.03643 -0.00366 0.00000 -0.01277 -0.01285 -0.04928 D43 3.12998 -0.00308 0.00000 -0.00592 -0.00601 3.12397 D44 1.75139 0.00499 0.00000 -0.02919 -0.02899 1.72241 D45 -1.36538 0.00557 0.00000 -0.02235 -0.02214 -1.38753 D46 0.05707 0.00423 0.00000 -0.01818 -0.01870 0.03837 D47 -2.10938 0.00323 0.00000 -0.00834 -0.00873 -2.11811 D48 -0.05870 -0.00102 0.00000 -0.00667 -0.00652 -0.06522 D49 3.09070 -0.00064 0.00000 -0.00714 -0.00700 3.08371 D50 3.13942 0.00175 0.00000 0.00385 0.00387 -3.13990 D51 0.00563 0.00213 0.00000 0.00337 0.00339 0.00903 D52 1.26475 -0.00036 0.00000 0.01356 0.01339 1.27814 D53 -1.86903 0.00002 0.00000 0.01308 0.01291 -1.85612 D54 -2.28643 -0.00106 0.00000 -0.01161 -0.01201 -2.29844 D55 0.05323 0.00355 0.00000 -0.01722 -0.01761 0.03563 D56 -0.06846 -0.00258 0.00000 -0.01609 -0.01625 -0.08472 D57 2.27120 0.00204 0.00000 -0.02171 -0.02185 2.24935 D58 -0.03666 0.00407 0.00000 0.01682 0.01650 -0.02017 D59 -0.78805 0.01036 0.00000 0.04943 0.04852 -0.73952 D60 0.70646 -0.00885 0.00000 -0.01697 -0.01644 0.69001 D61 -0.04492 -0.00257 0.00000 0.01563 0.01558 -0.02934 D62 2.50293 -0.00150 0.00000 0.03386 0.03395 2.53689 D63 1.75155 0.00478 0.00000 0.06647 0.06598 1.81753 Item Value Threshold Converged? Maximum Force 0.094044 0.000450 NO RMS Force 0.014977 0.000300 NO Maximum Displacement 0.150329 0.001800 NO RMS Displacement 0.028068 0.001200 NO Predicted change in Energy=-2.867011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280013 -0.054258 1.463767 2 1 0 -0.982469 0.415115 2.165435 3 6 0 -0.044881 -1.387777 1.485912 4 1 0 -0.582711 -2.065988 2.145994 5 6 0 0.872098 -1.997581 0.523751 6 1 0 0.930809 -3.083944 0.530449 7 6 0 1.528881 -1.238712 -0.363810 8 1 0 2.110179 -1.679685 -1.176087 9 6 0 1.474494 0.237310 -0.363252 10 6 0 0.637555 0.872395 0.724951 11 6 0 0.744468 2.162511 1.077121 12 1 0 0.150876 2.623607 1.854995 13 1 0 1.433281 2.851712 0.603511 14 6 0 2.266334 0.970957 -1.167822 15 1 0 2.333554 2.044560 -1.133630 16 1 0 2.882415 0.537201 -1.938476 17 16 0 -0.989175 0.390310 -0.300443 18 8 0 -1.755171 1.582548 -0.326210 19 8 0 -0.092235 -0.220294 -1.232531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098224 0.000000 3 C 1.354271 2.142719 0.000000 4 H 2.145721 2.513177 1.088549 0.000000 5 C 2.446935 3.457694 1.462349 2.180096 0.000000 6 H 3.393548 4.310131 2.177582 2.436589 1.087969 7 C 2.831089 3.929263 2.433191 3.382651 1.339781 8 H 3.914570 5.011829 3.437402 4.293846 2.126818 9 C 2.549765 3.530233 2.892890 3.979144 2.478788 10 C 1.498821 2.215531 2.480556 3.484610 2.886564 11 C 2.472473 2.687031 3.659881 4.558958 4.198675 12 H 2.740380 2.501656 4.033081 4.755537 4.862895 13 H 3.481390 3.769942 4.575681 5.534189 4.882307 14 C 3.802658 4.687674 4.236466 5.321792 3.690194 15 H 4.240547 4.953275 4.929492 6.013081 4.606698 16 H 4.682524 5.638646 4.899085 5.955383 4.065595 17 S 1.952688 2.466013 2.691533 3.490511 3.137779 18 O 2.838880 2.858017 3.877074 4.560512 4.521316 19 O 2.707924 3.569655 2.958917 3.880925 2.678285 6 7 8 9 10 6 H 0.000000 7 C 2.135947 0.000000 8 H 2.505019 1.091860 0.000000 9 C 3.482100 1.477023 2.177077 0.000000 10 C 3.971958 2.537053 3.506520 1.512609 0.000000 11 C 5.278150 3.776229 4.658818 2.512770 1.341586 12 H 5.910910 4.662564 5.616462 3.516674 2.140233 13 H 5.957334 4.204333 4.915152 2.787728 2.136731 14 C 4.594559 2.464327 2.655250 1.346322 2.499045 15 H 5.571212 3.466986 3.731180 2.144206 2.775735 16 H 4.797608 2.732305 2.468232 2.133895 3.499371 17 S 4.055510 2.999723 3.828528 2.469214 1.982446 18 O 5.452019 4.329656 5.128878 3.498825 2.708209 19 O 3.514997 2.102348 2.642657 1.849239 2.357605 11 12 13 14 15 11 C 0.000000 12 H 1.081688 0.000000 13 H 1.083405 1.806324 0.000000 14 C 2.962372 4.042751 2.714561 0.000000 15 H 2.725165 3.745832 2.116517 1.076249 0.000000 16 H 4.038103 5.119064 3.730770 1.077779 1.794758 17 S 2.836177 3.306546 3.569864 3.418748 3.804113 18 O 2.924703 3.078063 3.555473 4.153897 4.193215 19 O 3.422327 4.204723 3.890434 2.643126 3.320211 16 17 18 19 16 H 0.000000 17 S 4.206417 0.000000 18 O 5.019897 1.417338 0.000000 19 O 3.149715 1.430429 2.614769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169901 -1.129762 0.982153 2 1 0 -0.991623 -1.684702 1.454286 3 6 0 1.034605 -1.706702 0.757752 4 1 0 1.228838 -2.756864 0.968405 5 6 0 2.106556 -0.959591 0.101086 6 1 0 3.008228 -1.517460 -0.142728 7 6 0 1.927508 0.322011 -0.245975 8 1 0 2.657469 0.858181 -0.855759 9 6 0 0.717369 1.093345 0.103604 10 6 0 -0.330933 0.358603 0.909336 11 6 0 -1.307875 0.980364 1.586720 12 1 0 -2.060094 0.462331 2.166252 13 1 0 -1.426443 2.057147 1.602464 14 6 0 0.636875 2.417805 -0.124233 15 1 0 -0.180217 3.038203 0.201004 16 1 0 1.380576 2.963289 -0.681872 17 16 0 -0.890226 -0.576939 -0.746577 18 8 0 -2.301544 -0.447658 -0.764293 19 8 0 0.169253 0.141966 -1.384392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4926251 1.2305118 1.0258892 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 358.8856279087 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 0.007943 -0.021201 0.025455 Ang= 3.90 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) = 0.104181298906 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006775104 0.004569619 0.039520952 2 1 0.002112267 -0.000280662 0.007525383 3 6 0.017703113 -0.033834040 -0.005370193 4 1 -0.000329789 0.001236491 0.000694313 5 6 -0.020917867 -0.007129792 0.030285923 6 1 0.001512425 0.000136593 -0.000142225 7 6 0.015208920 0.000758601 -0.014591820 8 1 0.002045247 -0.000668001 0.000293802 9 6 0.056987743 0.014285677 0.020828544 10 6 0.062804283 0.021702370 0.041888178 11 6 0.005973763 0.004881744 0.004412761 12 1 -0.000487014 0.000390059 0.001038678 13 1 0.000360590 0.000762333 -0.001241594 14 6 0.004719058 0.003509112 0.000966067 15 1 -0.000550553 -0.000830160 -0.001244797 16 1 -0.000386831 0.000509693 0.000529907 17 16 -0.113956963 0.009133646 -0.068044957 18 8 -0.011171686 0.008152027 -0.001724772 19 8 -0.028401810 -0.027285310 -0.055624149 ------------------------------------------------------------------- Cartesian Forces: Max 0.113956963 RMS 0.025735689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075414183 RMS 0.011823264 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00497 0.00693 0.00925 0.00981 0.01028 Eigenvalues --- 0.01181 0.01619 0.01763 0.02102 0.02202 Eigenvalues --- 0.02240 0.02497 0.02639 0.02962 0.03042 Eigenvalues --- 0.03290 0.04817 0.06266 0.07458 0.07635 Eigenvalues --- 0.07791 0.08455 0.08667 0.10001 0.10586 Eigenvalues --- 0.10629 0.11082 0.11561 0.11871 0.12909 Eigenvalues --- 0.14242 0.14326 0.16711 0.25765 0.25931 Eigenvalues --- 0.26815 0.26928 0.27258 0.27795 0.27917 Eigenvalues --- 0.28026 0.28818 0.33889 0.34036 0.34657 Eigenvalues --- 0.47827 0.52386 0.62563 0.70521 0.76380 Eigenvalues --- 0.77467 Eigenvectors required to have negative eigenvalues: D63 D62 D13 D11 D56 1 -0.37093 -0.36371 0.32315 0.28926 0.25007 D54 R11 A35 D38 D10 1 0.22142 -0.21017 -0.19513 -0.17831 0.16630 RFO step: Lambda0=5.706103663D-03 Lambda=-7.11369232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.06183332 RMS(Int)= 0.01248846 Iteration 2 RMS(Cart)= 0.01172309 RMS(Int)= 0.00211134 Iteration 3 RMS(Cart)= 0.00028287 RMS(Int)= 0.00208737 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00208737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07534 0.00334 0.00000 -0.00048 -0.00048 2.07486 R2 2.55920 0.02634 0.00000 0.02573 0.02503 2.58423 R3 2.83236 0.01595 0.00000 -0.00606 -0.00511 2.82725 R4 3.69005 0.05689 0.00000 -0.01770 -0.01609 3.67395 R5 2.05706 -0.00019 0.00000 0.00157 0.00157 2.05863 R6 2.76344 -0.01569 0.00000 -0.04111 -0.04220 2.72123 R7 2.05596 -0.00006 0.00000 0.00002 0.00002 2.05598 R8 2.53182 0.02614 0.00000 0.03359 0.03324 2.56505 R9 2.06332 0.00114 0.00000 0.00107 0.00107 2.06439 R10 2.79117 0.00644 0.00000 -0.00893 -0.00738 2.78378 R11 3.97286 0.02401 0.00000 -0.11440 -0.11570 3.85716 R12 2.85842 0.01493 0.00000 -0.02994 -0.03002 2.82840 R13 2.54418 0.00381 0.00000 -0.00489 -0.00489 2.53928 R14 3.49456 0.05052 0.00000 0.09372 0.09251 3.58706 R15 2.53523 0.00737 0.00000 -0.00687 -0.00687 2.52836 R16 3.74628 0.07541 0.00000 0.13497 0.13476 3.88104 R17 2.04409 0.00118 0.00000 -0.00124 -0.00124 2.04286 R18 2.04734 0.00126 0.00000 -0.00064 -0.00064 2.04670 R19 2.03382 -0.00090 0.00000 0.00267 0.00267 2.03648 R20 2.03671 -0.00081 0.00000 0.00075 0.00075 2.03745 R21 2.67838 0.01293 0.00000 0.01490 0.01490 2.69328 R22 2.70312 0.03906 0.00000 0.03278 0.03395 2.73707 A1 2.11935 -0.00097 0.00000 -0.00251 -0.00432 2.11503 A2 2.02893 0.00294 0.00000 0.00647 0.00416 2.03309 A3 1.82104 -0.00002 0.00000 0.01642 0.01610 1.83714 A4 2.10662 -0.00377 0.00000 -0.02819 -0.02951 2.07711 A5 1.87760 -0.00270 0.00000 0.01820 0.01989 1.89749 A6 2.13842 -0.00226 0.00000 -0.01126 -0.01094 2.12748 A7 2.10450 0.00161 0.00000 -0.00421 -0.00495 2.09955 A8 2.03642 0.00074 0.00000 0.01529 0.01571 2.05213 A9 2.03328 -0.00008 0.00000 0.01564 0.01581 2.04909 A10 2.10258 0.00262 0.00000 -0.00252 -0.00292 2.09966 A11 2.14504 -0.00239 0.00000 -0.01327 -0.01303 2.13201 A12 2.12359 0.00003 0.00000 -0.00649 -0.00745 2.11614 A13 2.15044 -0.00005 0.00000 0.00368 0.00336 2.15380 A14 1.74174 0.00046 0.00000 -0.01862 -0.01944 1.72230 A15 2.00808 0.00037 0.00000 0.00356 0.00471 2.01279 A16 1.87419 -0.00499 0.00000 -0.02357 -0.02347 1.85072 A17 2.02664 -0.00143 0.00000 -0.01917 -0.02017 2.00647 A18 2.12078 0.00280 0.00000 0.00735 0.00645 2.12723 A19 2.12535 -0.00133 0.00000 0.01659 0.01794 2.14329 A20 1.54409 0.00585 0.00000 0.02179 0.01918 1.56327 A21 1.93074 0.00014 0.00000 0.01311 0.01359 1.94433 A22 2.01947 -0.00023 0.00000 0.01884 0.01742 2.03690 A23 2.11055 0.00235 0.00000 -0.02116 -0.01915 2.09140 A24 2.15138 -0.00223 0.00000 0.00105 0.00026 2.15164 A25 1.55061 0.00109 0.00000 -0.00513 -0.00508 1.54553 A26 2.02085 0.00180 0.00000 0.06637 0.06582 2.08667 A27 2.15911 0.00013 0.00000 0.00092 0.00092 2.16003 A28 2.15035 -0.00037 0.00000 0.00152 0.00152 2.15187 A29 1.97370 0.00024 0.00000 -0.00245 -0.00246 1.97125 A30 2.16680 0.00063 0.00000 -0.00506 -0.00508 2.16172 A31 2.14624 -0.00012 0.00000 0.00302 0.00300 2.14924 A32 1.96978 -0.00053 0.00000 0.00178 0.00177 1.97154 A33 1.98691 0.00560 0.00000 -0.00948 -0.02263 1.96429 A34 1.83777 -0.01298 0.00000 -0.03844 -0.04192 1.79585 A35 1.82174 0.00920 0.00000 -0.14598 -0.15097 1.67077 A36 1.49704 -0.00890 0.00000 -0.01021 -0.01296 1.48409 A37 2.32693 0.00480 0.00000 -0.06609 -0.07676 2.25016 A38 2.00539 0.00079 0.00000 0.03625 0.03755 2.04293 A39 1.69039 0.00178 0.00000 -0.01071 -0.00994 1.68046 D1 0.07373 0.00181 0.00000 0.01754 0.01771 0.09144 D2 3.11802 0.00304 0.00000 0.01606 0.01636 3.13438 D3 2.95254 -0.00597 0.00000 -0.09202 -0.09119 2.86135 D4 -0.28635 -0.00474 0.00000 -0.09350 -0.09255 -0.37890 D5 -2.01841 0.00493 0.00000 -0.01936 -0.01944 -2.03784 D6 1.02588 0.00616 0.00000 -0.02084 -0.02079 1.00509 D7 -3.01034 -0.00492 0.00000 -0.00097 -0.00047 -3.01082 D8 0.19334 -0.00294 0.00000 0.02109 0.02117 0.21451 D9 0.38097 0.00297 0.00000 0.10410 0.10434 0.48531 D10 -2.69853 0.00496 0.00000 0.12617 0.12598 -2.57255 D11 0.46095 0.00145 0.00000 0.22616 0.22757 0.68852 D12 -3.13502 -0.00132 0.00000 0.02727 0.02674 -3.10827 D13 2.73349 -0.00136 0.00000 0.24445 0.24544 2.97894 D14 -0.86247 -0.00413 0.00000 0.04556 0.04462 -0.81785 D15 -3.03024 -0.00140 0.00000 0.02898 0.02936 -3.00088 D16 0.04095 0.00097 0.00000 0.02619 0.02659 0.06753 D17 0.01955 -0.00041 0.00000 0.02622 0.02668 0.04623 D18 3.09074 0.00196 0.00000 0.02343 0.02390 3.11464 D19 -2.99337 -0.00334 0.00000 0.02158 0.02172 -2.97165 D20 0.09600 0.00500 0.00000 0.03980 0.04006 0.13606 D21 -0.94148 -0.00937 0.00000 -0.02667 -0.02644 -0.96793 D22 0.07317 -0.00070 0.00000 0.01983 0.02003 0.09319 D23 -3.12065 0.00764 0.00000 0.03805 0.03837 -3.08229 D24 2.12505 -0.00673 0.00000 -0.02841 -0.02814 2.09692 D25 0.01489 -0.00582 0.00000 -0.02953 -0.02984 -0.01495 D26 3.00452 -0.00565 0.00000 0.00640 0.00583 3.01036 D27 3.10742 0.00200 0.00000 -0.01270 -0.01283 3.09459 D28 -0.18613 0.00218 0.00000 0.02324 0.02285 -0.16328 D29 0.88087 -0.00039 0.00000 0.06005 0.06230 0.94316 D30 3.11073 -0.00241 0.00000 0.03189 0.03412 -3.13834 D31 -0.23877 0.00157 0.00000 -0.04236 -0.04291 -0.28169 D32 2.83912 -0.00029 0.00000 -0.06586 -0.06611 2.77301 D33 -1.34143 0.00197 0.00000 0.01362 0.01302 -1.32841 D34 3.05521 0.00101 0.00000 -0.07752 -0.07783 2.97738 D35 -0.15009 -0.00085 0.00000 -0.10101 -0.10102 -0.25111 D36 1.95256 0.00140 0.00000 -0.02153 -0.02190 1.93066 D37 1.07516 -0.00273 0.00000 -0.11169 -0.11229 0.96288 D38 -2.13013 -0.00459 0.00000 -0.13518 -0.13548 -2.26561 D39 -0.02749 -0.00233 0.00000 -0.05571 -0.05636 -0.08384 D40 -3.03031 -0.00311 0.00000 -0.06730 -0.06710 -3.09741 D41 0.14294 -0.00245 0.00000 -0.05627 -0.05607 0.08687 D42 -0.04928 -0.00290 0.00000 -0.03248 -0.03200 -0.08128 D43 3.12397 -0.00225 0.00000 -0.02145 -0.02097 3.10300 D44 1.72241 0.00403 0.00000 0.01322 0.01254 1.73495 D45 -1.38753 0.00468 0.00000 0.02425 0.02357 -1.36395 D46 0.03837 0.00348 0.00000 0.07864 0.08134 0.11971 D47 -2.11811 0.00236 0.00000 0.04824 0.04963 -2.06848 D48 -0.06522 -0.00074 0.00000 -0.01918 -0.01839 -0.08361 D49 3.08371 -0.00045 0.00000 -0.01602 -0.01524 3.06847 D50 -3.13990 0.00132 0.00000 0.00405 0.00418 -3.13572 D51 0.00903 0.00160 0.00000 0.00720 0.00734 0.01636 D52 1.27814 -0.00013 0.00000 -0.04479 -0.04570 1.23244 D53 -1.85612 0.00016 0.00000 -0.04163 -0.04255 -1.89867 D54 -2.29844 -0.00074 0.00000 0.16543 0.16275 -2.13569 D55 0.03563 0.00305 0.00000 0.07278 0.07476 0.11039 D56 -0.08472 -0.00208 0.00000 0.18598 0.18435 0.09964 D57 2.24935 0.00171 0.00000 0.09332 0.09637 2.34571 D58 -0.02017 0.00304 0.00000 -0.06152 -0.06341 -0.08358 D59 -0.73952 0.00800 0.00000 -0.05281 -0.05149 -0.79102 D60 0.69001 -0.00720 0.00000 -0.06751 -0.07005 0.61997 D61 -0.02934 -0.00225 0.00000 -0.05880 -0.05813 -0.08747 D62 2.53689 -0.00206 0.00000 -0.29246 -0.28752 2.24937 D63 1.81753 0.00289 0.00000 -0.28376 -0.27560 1.54193 Item Value Threshold Converged? Maximum Force 0.075414 0.000450 NO RMS Force 0.011823 0.000300 NO Maximum Displacement 0.345006 0.001800 NO RMS Displacement 0.065060 0.001200 NO Predicted change in Energy=-1.464250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327368 -0.046797 1.418950 2 1 0 -1.026047 0.423576 2.123319 3 6 0 -0.036903 -1.380983 1.494323 4 1 0 -0.545428 -2.042079 2.195111 5 6 0 0.875541 -1.979975 0.555015 6 1 0 0.970618 -3.063675 0.570751 7 6 0 1.515106 -1.211942 -0.363424 8 1 0 2.085183 -1.661400 -1.179754 9 6 0 1.464221 0.260291 -0.366309 10 6 0 0.629313 0.865589 0.718462 11 6 0 0.773295 2.127915 1.137887 12 1 0 0.178312 2.571323 1.924027 13 1 0 1.495331 2.815979 0.715670 14 6 0 2.224698 0.995080 -1.195389 15 1 0 2.242056 2.072598 -1.197583 16 1 0 2.854692 0.562726 -1.956071 17 16 0 -1.045071 0.336699 -0.346732 18 8 0 -1.572602 1.656876 -0.447261 19 8 0 -0.116659 -0.341813 -1.227369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097971 0.000000 3 C 1.367516 2.151853 0.000000 4 H 2.152005 2.513087 1.089380 0.000000 5 C 2.435271 3.442770 1.440015 2.170927 0.000000 6 H 3.392014 4.307907 2.167842 2.445526 1.087977 7 C 2.815871 3.913600 2.426630 3.388366 1.357368 8 H 3.896229 4.993712 3.425284 4.295898 2.138726 9 C 2.547791 3.525102 2.899845 3.987539 2.492824 10 C 1.496118 2.215674 2.468377 3.466272 2.860870 11 C 2.453534 2.667111 3.618816 4.499511 4.150295 12 H 2.713922 2.470429 3.981417 4.677689 4.803606 13 H 3.465880 3.749989 4.535254 5.473040 4.838504 14 C 3.799120 4.680575 4.242059 5.328548 3.706088 15 H 4.235566 4.942485 4.936318 6.017558 4.621938 16 H 4.678439 5.632133 4.903524 5.964741 4.085085 17 S 1.944171 2.471651 2.712253 3.516986 3.141476 18 O 2.817065 2.903038 3.918763 4.660416 4.497181 19 O 2.671037 3.555266 2.914420 3.845532 2.616282 6 7 8 9 10 6 H 0.000000 7 C 2.144310 0.000000 8 H 2.504576 1.092426 0.000000 9 C 3.488621 1.473115 2.177196 0.000000 10 C 3.946825 2.504245 3.479721 1.496725 0.000000 11 C 5.226202 3.736156 4.631567 2.495596 1.337951 12 H 5.849129 4.618717 5.584402 3.498581 2.136894 13 H 5.904800 4.170010 4.897701 2.775461 2.134014 14 C 4.600594 2.463054 2.660187 1.343731 2.494965 15 H 5.578966 3.465903 3.737334 2.140210 2.780115 16 H 4.804722 2.735043 2.478215 2.133593 3.492444 17 S 4.057995 2.992169 3.805892 2.510531 2.053759 18 O 5.457831 4.215577 4.992683 3.343545 2.614091 19 O 3.438596 2.041123 2.567427 1.898193 2.408434 11 12 13 14 15 11 C 0.000000 12 H 1.081033 0.000000 13 H 1.083067 1.804029 0.000000 14 C 2.972215 4.050061 2.738575 0.000000 15 H 2.759481 3.775210 2.184204 1.077660 0.000000 16 H 4.044082 5.123732 3.750094 1.078174 1.797315 17 S 2.952796 3.412705 3.705289 3.441667 3.813463 18 O 2.870158 3.086247 3.479675 3.926469 3.909913 19 O 3.533555 4.301705 4.042964 2.696342 3.375471 16 17 18 19 16 H 0.000000 17 S 4.224833 0.000000 18 O 4.803603 1.425223 0.000000 19 O 3.190317 1.448395 2.592893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052712 -1.153614 0.947933 2 1 0 -0.790506 -1.807389 1.431439 3 6 0 1.245792 -1.550392 0.784973 4 1 0 1.578586 -2.553535 1.048983 5 6 0 2.195545 -0.681035 0.140123 6 1 0 3.177334 -1.091782 -0.085865 7 6 0 1.830443 0.569501 -0.241072 8 1 0 2.481453 1.183690 -0.867451 9 6 0 0.536977 1.179753 0.111926 10 6 0 -0.374315 0.307206 0.917155 11 6 0 -1.374985 0.784274 1.666274 12 1 0 -2.034372 0.161832 2.254837 13 1 0 -1.613931 1.838236 1.737712 14 6 0 0.264665 2.468748 -0.152561 15 1 0 -0.654296 2.957718 0.126312 16 1 0 0.933101 3.111622 -0.702436 17 16 0 -0.802198 -0.739212 -0.797444 18 8 0 -2.209784 -0.520819 -0.749848 19 8 0 0.225951 0.080864 -1.404268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4689614 1.2355658 1.0478534 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 359.2371878503 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998122 -0.000374 0.001630 -0.061227 Ang= -7.02 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) = 0.883088262573E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0025 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 0.005150183 0.003160293 0.032885063 2 1 0.001766084 -0.000538855 0.006526916 3 6 0.012171084 -0.026341181 -0.001970914 4 1 -0.000781309 0.001035197 0.000309884 5 6 -0.010794220 -0.003982401 0.020372909 6 1 0.001518263 0.000228911 -0.000406829 7 6 0.007296649 -0.005246011 -0.012461967 8 1 0.001502416 -0.001012431 0.000558256 9 6 0.052317740 0.014755151 0.019656833 10 6 0.054331637 0.023759908 0.040125069 11 6 0.006294161 0.008102107 0.004512329 12 1 -0.000477645 0.000425872 0.001073547 13 1 0.000152061 0.000835957 -0.001189211 14 6 0.004532900 0.004191446 -0.000439105 15 1 -0.000059847 -0.000724999 -0.000698665 16 1 -0.000391442 0.000458916 0.000342206 17 16 -0.097090516 0.001810839 -0.064614210 18 8 -0.010059235 0.008395719 -0.001461213 19 8 -0.027378966 -0.029314437 -0.043120901 ------------------------------------------------------------------- Cartesian Forces: Max 0.097090516 RMS 0.022433170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068596823 RMS 0.010317418 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00015 0.00780 0.00945 0.00981 0.01028 Eigenvalues --- 0.01181 0.01621 0.01763 0.02108 0.02214 Eigenvalues --- 0.02241 0.02496 0.02646 0.02962 0.03043 Eigenvalues --- 0.03291 0.04802 0.06268 0.07448 0.07634 Eigenvalues --- 0.07802 0.08455 0.08667 0.10004 0.10588 Eigenvalues --- 0.10633 0.11082 0.11587 0.11836 0.12913 Eigenvalues --- 0.14218 0.14295 0.16652 0.25775 0.25935 Eigenvalues --- 0.26813 0.26926 0.27230 0.27796 0.27915 Eigenvalues --- 0.28024 0.28777 0.33903 0.33964 0.34753 Eigenvalues --- 0.47783 0.52355 0.62570 0.70530 0.76380 Eigenvalues --- 0.77353 Eigenvectors required to have negative eigenvalues: R11 D63 D62 D13 D11 1 0.39092 0.33083 0.31660 -0.24798 -0.22371 A35 D38 D37 D56 D4 1 0.19158 0.17015 0.16899 -0.16557 0.15382 RFO step: Lambda0=2.002419194D-03 Lambda=-5.92910698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.03337461 RMS(Int)= 0.00094639 Iteration 2 RMS(Cart)= 0.00078926 RMS(Int)= 0.00035577 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00035577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 0.00283 0.00000 -0.00247 -0.00247 2.07239 R2 2.58423 0.02182 0.00000 -0.00965 -0.00962 2.57461 R3 2.82725 0.01516 0.00000 -0.00960 -0.01019 2.81706 R4 3.67395 0.04866 0.00000 0.14524 0.14566 3.81961 R5 2.05863 -0.00006 0.00000 0.00033 0.00033 2.05896 R6 2.72123 -0.00912 0.00000 0.01025 0.01005 2.73129 R7 2.05598 -0.00010 0.00000 -0.00011 -0.00011 2.05587 R8 2.56505 0.01595 0.00000 -0.00519 -0.00541 2.55964 R9 2.06439 0.00078 0.00000 0.00053 0.00053 2.06492 R10 2.78378 0.00881 0.00000 -0.00251 -0.00280 2.78099 R11 3.85716 0.01991 0.00000 0.19991 0.19988 4.05705 R12 2.82840 0.01590 0.00000 0.00090 0.00067 2.82907 R13 2.53928 0.00495 0.00000 -0.00062 -0.00062 2.53866 R14 3.58706 0.04528 0.00000 0.09524 0.09570 3.68276 R15 2.52836 0.01086 0.00000 0.00146 0.00146 2.52982 R16 3.88104 0.06860 0.00000 0.09137 0.09137 3.97241 R17 2.04286 0.00122 0.00000 -0.00007 -0.00007 2.04279 R18 2.04670 0.00110 0.00000 -0.00041 -0.00041 2.04629 R19 2.03648 -0.00072 0.00000 0.00025 0.00025 2.03673 R20 2.03745 -0.00065 0.00000 0.00068 0.00068 2.03813 R21 2.69328 0.01160 0.00000 -0.00539 -0.00539 2.68789 R22 2.73707 0.03102 0.00000 -0.00784 -0.00747 2.72960 A1 2.11503 -0.00080 0.00000 0.00570 0.00477 2.11980 A2 2.03309 0.00157 0.00000 -0.00191 -0.00201 2.03109 A3 1.83714 0.00046 0.00000 -0.02270 -0.02241 1.81474 A4 2.07711 -0.00294 0.00000 0.01435 0.01401 2.09112 A5 1.89749 -0.00369 0.00000 -0.01921 -0.01910 1.87839 A6 2.12748 -0.00221 0.00000 0.00231 0.00245 2.12992 A7 2.09955 0.00169 0.00000 0.00156 0.00122 2.10077 A8 2.05213 0.00058 0.00000 -0.00275 -0.00264 2.04949 A9 2.04909 0.00009 0.00000 -0.00198 -0.00176 2.04733 A10 2.09966 0.00262 0.00000 0.00083 0.00026 2.09992 A11 2.13201 -0.00261 0.00000 0.00218 0.00241 2.13442 A12 2.11614 -0.00036 0.00000 -0.00008 -0.00001 2.11612 A13 2.15380 -0.00040 0.00000 0.00037 0.00036 2.15416 A14 1.72230 -0.00043 0.00000 -0.00092 -0.00096 1.72134 A15 2.01279 0.00096 0.00000 -0.00057 -0.00068 2.01212 A16 1.85072 -0.00375 0.00000 0.01031 0.01070 1.86142 A17 2.00647 0.00001 0.00000 0.00440 0.00413 2.01060 A18 2.12723 0.00197 0.00000 -0.00547 -0.00524 2.12199 A19 2.14329 -0.00186 0.00000 -0.00160 -0.00184 2.14145 A20 1.56327 0.00451 0.00000 -0.00251 -0.00274 1.56053 A21 1.94433 0.00115 0.00000 -0.02426 -0.02387 1.92046 A22 2.03690 -0.00259 0.00000 0.00139 0.00097 2.03787 A23 2.09140 0.00381 0.00000 0.00074 0.00103 2.09243 A24 2.15164 -0.00131 0.00000 -0.00222 -0.00209 2.14955 A25 1.54553 -0.00060 0.00000 0.00373 0.00368 1.54921 A26 2.08667 0.00319 0.00000 -0.03010 -0.03033 2.05633 A27 2.16003 0.00015 0.00000 0.00064 0.00064 2.16067 A28 2.15187 -0.00029 0.00000 0.00048 0.00048 2.15234 A29 1.97125 0.00013 0.00000 -0.00110 -0.00110 1.97015 A30 2.16172 0.00052 0.00000 0.00112 0.00111 2.16283 A31 2.14924 -0.00005 0.00000 -0.00066 -0.00066 2.14857 A32 1.97154 -0.00048 0.00000 -0.00072 -0.00073 1.97081 A33 1.96429 0.00376 0.00000 0.01641 0.01632 1.98061 A34 1.79585 -0.01115 0.00000 0.00483 0.00459 1.80043 A35 1.67077 0.00800 0.00000 0.07238 0.07156 1.74233 A36 1.48409 -0.00687 0.00000 0.00024 -0.00002 1.48407 A37 2.25016 0.00469 0.00000 0.02448 0.02279 2.27295 A38 2.04293 0.00228 0.00000 -0.03399 -0.03325 2.00968 A39 1.68046 0.00257 0.00000 0.00470 0.00424 1.68470 D1 0.09144 0.00128 0.00000 -0.01475 -0.01492 0.07652 D2 3.13438 0.00199 0.00000 -0.00122 -0.00164 3.13274 D3 2.86135 -0.00512 0.00000 0.04085 0.04137 2.90271 D4 -0.37890 -0.00441 0.00000 0.05438 0.05464 -0.32426 D5 -2.03784 0.00468 0.00000 0.03046 0.02986 -2.00798 D6 1.00509 0.00539 0.00000 0.04399 0.04314 1.04823 D7 -3.01082 -0.00449 0.00000 0.00300 0.00312 -3.00770 D8 0.21451 -0.00316 0.00000 0.00426 0.00427 0.21878 D9 0.48531 0.00205 0.00000 -0.05143 -0.05159 0.43372 D10 -2.57255 0.00339 0.00000 -0.05017 -0.05044 -2.62299 D11 0.68852 0.00102 0.00000 -0.07488 -0.07522 0.61330 D12 -3.10827 0.00020 0.00000 -0.02041 -0.02114 -3.12941 D13 2.97894 -0.00210 0.00000 -0.09611 -0.09604 2.88290 D14 -0.81785 -0.00292 0.00000 -0.04164 -0.04195 -0.85981 D15 -3.00088 -0.00093 0.00000 -0.02771 -0.02745 -3.02832 D16 0.06753 0.00047 0.00000 -0.01199 -0.01197 0.05557 D17 0.04623 -0.00041 0.00000 -0.01448 -0.01450 0.03174 D18 3.11464 0.00099 0.00000 0.00124 0.00098 3.11563 D19 -2.97165 -0.00223 0.00000 -0.02754 -0.02734 -2.99899 D20 0.13606 0.00523 0.00000 -0.03800 -0.03803 0.09802 D21 -0.96793 -0.00741 0.00000 -0.01535 -0.01464 -0.98256 D22 0.09319 -0.00063 0.00000 -0.01124 -0.01125 0.08194 D23 -3.08229 0.00683 0.00000 -0.02169 -0.02194 -3.10423 D24 2.09692 -0.00580 0.00000 0.00096 0.00145 2.09837 D25 -0.01495 -0.00573 0.00000 0.03775 0.03792 0.02297 D26 3.01036 -0.00474 0.00000 0.01279 0.01294 3.02329 D27 3.09459 0.00131 0.00000 0.02787 0.02782 3.12242 D28 -0.16328 0.00230 0.00000 0.00291 0.00284 -0.16045 D29 0.94316 0.00034 0.00000 -0.01590 -0.01619 0.92698 D30 -3.13834 -0.00176 0.00000 -0.01231 -0.01233 3.13251 D31 -0.28169 0.00184 0.00000 0.00727 0.00709 -0.27460 D32 2.77301 0.00072 0.00000 0.00613 0.00606 2.77907 D33 -1.32841 0.00374 0.00000 -0.03015 -0.03031 -1.35873 D34 2.97738 0.00055 0.00000 0.03277 0.03263 3.01001 D35 -0.25111 -0.00057 0.00000 0.03163 0.03160 -0.21950 D36 1.93066 0.00246 0.00000 -0.00465 -0.00477 1.92589 D37 0.96288 -0.00350 0.00000 0.06479 0.06426 1.02714 D38 -2.26561 -0.00462 0.00000 0.06364 0.06323 -2.20238 D39 -0.08384 -0.00159 0.00000 0.02736 0.02686 -0.05699 D40 -3.09741 -0.00301 0.00000 0.01529 0.01520 -3.08222 D41 0.08687 -0.00268 0.00000 0.02342 0.02333 0.11020 D42 -0.08128 -0.00179 0.00000 -0.01126 -0.01131 -0.09260 D43 3.10300 -0.00146 0.00000 -0.00313 -0.00318 3.09982 D44 1.73495 0.00397 0.00000 -0.03398 -0.03384 1.70111 D45 -1.36395 0.00429 0.00000 -0.02585 -0.02570 -1.38966 D46 0.11971 0.00307 0.00000 -0.03592 -0.03621 0.08351 D47 -2.06848 0.00268 0.00000 -0.02643 -0.02684 -2.09533 D48 -0.08361 -0.00052 0.00000 0.00126 0.00145 -0.08216 D49 3.06847 -0.00014 0.00000 -0.00153 -0.00134 3.06713 D50 -3.13572 0.00095 0.00000 0.00241 0.00252 -3.13320 D51 0.01636 0.00133 0.00000 -0.00038 -0.00027 0.01609 D52 1.23244 0.00004 0.00000 0.02594 0.02564 1.25808 D53 -1.89867 0.00043 0.00000 0.02315 0.02285 -1.87581 D54 -2.13569 -0.00175 0.00000 -0.05522 -0.05617 -2.19186 D55 0.11039 0.00231 0.00000 -0.03283 -0.03318 0.07721 D56 0.09964 -0.00246 0.00000 -0.06773 -0.06815 0.03148 D57 2.34571 0.00160 0.00000 -0.04534 -0.04516 2.30055 D58 -0.08358 0.00287 0.00000 0.03525 0.03466 -0.04891 D59 -0.79102 0.00679 0.00000 0.05985 0.05903 -0.73198 D60 0.61997 -0.00516 0.00000 0.00363 0.00344 0.62341 D61 -0.08747 -0.00124 0.00000 0.02823 0.02781 -0.05966 D62 2.24937 -0.00058 0.00000 0.09593 0.09629 2.34566 D63 1.54193 0.00334 0.00000 0.12053 0.12066 1.66259 Item Value Threshold Converged? Maximum Force 0.068597 0.000450 NO RMS Force 0.010317 0.000300 NO Maximum Displacement 0.242001 0.001800 NO RMS Displacement 0.033196 0.001200 NO Predicted change in Energy=-1.804714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293336 -0.047777 1.446921 2 1 0 -0.989296 0.426172 2.149546 3 6 0 -0.036205 -1.384894 1.493881 4 1 0 -0.559204 -2.050257 2.180099 5 6 0 0.877089 -1.986905 0.549173 6 1 0 0.963873 -3.071298 0.560614 7 6 0 1.535333 -1.217717 -0.350684 8 1 0 2.125245 -1.664823 -1.154491 9 6 0 1.472091 0.252526 -0.360394 10 6 0 0.642354 0.862014 0.726488 11 6 0 0.779785 2.131684 1.128031 12 1 0 0.191647 2.580009 1.916479 13 1 0 1.490659 2.820676 0.689276 14 6 0 2.242610 0.984452 -1.182168 15 1 0 2.265603 2.061997 -1.184114 16 1 0 2.871532 0.549545 -1.942791 17 16 0 -1.079863 0.360715 -0.369658 18 8 0 -1.700663 1.638288 -0.444165 19 8 0 -0.160966 -0.284418 -1.278419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096662 0.000000 3 C 1.362426 2.149009 0.000000 4 H 2.148991 2.513685 1.089555 0.000000 5 C 2.436404 3.444927 1.445336 2.174136 0.000000 6 H 3.392314 4.309509 2.171428 2.446430 1.087920 7 C 2.818541 3.915005 2.429012 3.388963 1.354503 8 H 3.902784 4.998929 3.429884 4.298176 2.136377 9 C 2.544268 3.519712 2.897316 3.985358 2.489256 10 C 1.490725 2.208469 2.469399 3.469589 2.864067 11 C 2.450169 2.661185 3.628499 4.515348 4.160207 12 H 2.713108 2.467379 3.993866 4.698153 4.816229 13 H 3.461891 3.743823 4.545935 5.490946 4.848601 14 C 3.795870 4.675169 4.238873 5.325830 3.700156 15 H 4.233398 4.937973 4.934677 6.017316 4.617993 16 H 4.675824 5.627471 4.899766 5.960465 4.076919 17 S 2.021249 2.521681 2.758469 3.547553 3.191431 18 O 2.898205 2.950018 3.958040 4.668518 4.557802 19 O 2.738795 3.597500 2.985341 3.903604 2.704831 6 7 8 9 10 6 H 0.000000 7 C 2.143080 0.000000 8 H 2.503706 1.092706 0.000000 9 C 3.486309 1.471635 2.175645 0.000000 10 C 3.949915 2.506589 3.481660 1.497080 0.000000 11 C 5.237067 3.738441 4.629648 2.495181 1.338725 12 H 5.862762 4.622580 5.584646 3.498695 2.137926 13 H 5.916876 4.170388 4.891000 2.774445 2.134798 14 C 4.595821 2.457877 2.652019 1.343402 2.493748 15 H 5.575777 3.461853 3.729580 2.140644 2.779441 16 H 4.797573 2.728269 2.466128 2.133222 3.491693 17 S 4.101338 3.054678 3.871884 2.554262 2.102110 18 O 5.503593 4.317080 5.104183 3.463195 2.731806 19 O 3.523351 2.146898 2.673507 1.948834 2.445257 11 12 13 14 15 11 C 0.000000 12 H 1.080996 0.000000 13 H 1.082848 1.803159 0.000000 14 C 2.965302 4.043992 2.727535 0.000000 15 H 2.749278 3.766074 2.164653 1.077791 0.000000 16 H 4.038380 5.118450 3.740671 1.078533 1.797289 17 S 2.972825 3.430514 3.712187 3.476787 3.840552 18 O 2.977895 3.168646 3.587097 4.064672 4.056886 19 O 3.537451 4.305421 4.030049 2.719646 3.376802 16 17 18 19 16 H 0.000000 17 S 4.257220 0.000000 18 O 4.933175 1.422371 0.000000 19 O 3.214488 1.444442 2.600663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089986 -1.098367 1.029257 2 1 0 -0.867902 -1.657775 1.562715 3 6 0 1.137196 -1.639534 0.789741 4 1 0 1.375997 -2.669512 1.052893 5 6 0 2.141478 -0.885115 0.074713 6 1 0 3.063424 -1.401520 -0.183962 7 6 0 1.894762 0.390592 -0.307887 8 1 0 2.585368 0.930227 -0.960469 9 6 0 0.677377 1.128024 0.066117 10 6 0 -0.279524 0.377516 0.939230 11 6 0 -1.206082 0.978473 1.695886 12 1 0 -1.896989 0.447385 2.335529 13 1 0 -1.345613 2.051902 1.724883 14 6 0 0.529470 2.432462 -0.219002 15 1 0 -0.321258 3.021383 0.082773 16 1 0 1.234635 2.988510 -0.816320 17 16 0 -0.932010 -0.675681 -0.758977 18 8 0 -2.329058 -0.420021 -0.681298 19 8 0 0.111100 0.044517 -1.451545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4465444 1.1973757 1.0255892 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 357.0499960012 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998529 0.015091 -0.021694 0.047339 Ang= 6.22 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) = 0.695653875270E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006399993 -0.000115199 0.029627504 2 1 0.001184199 -0.000745036 0.005135875 3 6 0.007643800 -0.018475476 -0.000977263 4 1 -0.000772570 0.000957827 0.000102232 5 6 -0.005778550 -0.001826559 0.013189879 6 1 0.001260809 0.000224461 -0.000497399 7 6 0.005211840 -0.008259707 -0.008740946 8 1 0.001209339 -0.000863588 0.000746294 9 6 0.045173843 0.011218990 0.019517563 10 6 0.043688279 0.018291558 0.031548951 11 6 0.004869587 0.007348513 0.003312367 12 1 -0.000425613 0.000366237 0.000928959 13 1 0.000112155 0.000745722 -0.000993422 14 6 0.003396434 0.003794688 -0.001285306 15 1 -0.000016139 -0.000565690 -0.000587013 16 1 -0.000210762 0.000360847 0.000301734 17 16 -0.078056008 0.000938396 -0.057152145 18 8 -0.006998644 0.005824613 -0.000315608 19 8 -0.027891992 -0.019220598 -0.033862253 ------------------------------------------------------------------- Cartesian Forces: Max 0.078056008 RMS 0.018438866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055914654 RMS 0.008293889 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00037 0.00723 0.00944 0.00995 0.01028 Eigenvalues --- 0.01186 0.01623 0.01759 0.02124 0.02183 Eigenvalues --- 0.02245 0.02494 0.02660 0.02960 0.03051 Eigenvalues --- 0.03298 0.04567 0.06259 0.07461 0.07626 Eigenvalues --- 0.07768 0.08456 0.08667 0.09994 0.10552 Eigenvalues --- 0.10598 0.11082 0.11226 0.11648 0.12767 Eigenvalues --- 0.13940 0.14247 0.16495 0.25764 0.25933 Eigenvalues --- 0.26806 0.26920 0.27133 0.27795 0.27913 Eigenvalues --- 0.28019 0.28634 0.33554 0.33908 0.34680 Eigenvalues --- 0.47672 0.52277 0.62475 0.70459 0.76375 Eigenvalues --- 0.77017 Eigenvectors required to have negative eigenvalues: R11 D63 D62 D13 D11 1 -0.45658 -0.32370 -0.29910 0.21452 0.19440 A35 R4 D37 D25 D38 1 -0.18298 -0.17956 -0.16782 -0.16749 -0.15658 RFO step: Lambda0=3.390581195D-03 Lambda=-4.94066027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.03316066 RMS(Int)= 0.00161990 Iteration 2 RMS(Cart)= 0.00126039 RMS(Int)= 0.00088071 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00088071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 0.00222 0.00000 -0.00112 -0.00112 2.07127 R2 2.57461 0.01522 0.00000 0.02208 0.02184 2.59645 R3 2.81706 0.01230 0.00000 -0.00768 -0.00719 2.80987 R4 3.81961 0.04099 0.00000 0.04364 0.04408 3.86369 R5 2.05896 -0.00015 0.00000 0.00143 0.00143 2.06039 R6 2.73129 -0.00513 0.00000 -0.03487 -0.03569 2.69559 R7 2.05587 -0.00013 0.00000 -0.00039 -0.00039 2.05548 R8 2.55964 0.00956 0.00000 0.02671 0.02612 2.58576 R9 2.06492 0.00046 0.00000 -0.00076 -0.00076 2.06416 R10 2.78099 0.00766 0.00000 0.00619 0.00869 2.78968 R11 4.05705 0.01798 0.00000 -0.11133 -0.11267 3.94438 R12 2.82907 0.01226 0.00000 -0.02278 -0.02227 2.80680 R13 2.53866 0.00473 0.00000 -0.00560 -0.00560 2.53306 R14 3.68276 0.03802 0.00000 0.16121 0.16028 3.84305 R15 2.52982 0.00947 0.00000 -0.00220 -0.00220 2.52762 R16 3.97241 0.05591 0.00000 0.17131 0.17153 4.14394 R17 2.04279 0.00106 0.00000 -0.00055 -0.00055 2.04223 R18 2.04629 0.00095 0.00000 -0.00210 -0.00210 2.04418 R19 2.03673 -0.00056 0.00000 0.00368 0.00368 2.04041 R20 2.03813 -0.00048 0.00000 0.00206 0.00206 2.04020 R21 2.68789 0.00830 0.00000 0.00597 0.00597 2.69386 R22 2.72960 0.02077 0.00000 0.01530 0.01560 2.74520 A1 2.11980 -0.00064 0.00000 -0.00826 -0.00905 2.11075 A2 2.03109 0.00115 0.00000 -0.00375 -0.00421 2.02688 A3 1.81474 0.00068 0.00000 0.01648 0.01688 1.83162 A4 2.09112 -0.00181 0.00000 -0.00625 -0.00716 2.08396 A5 1.87839 -0.00342 0.00000 -0.00819 -0.00818 1.87021 A6 2.12992 -0.00176 0.00000 -0.01289 -0.01286 2.11706 A7 2.10077 0.00109 0.00000 -0.00323 -0.00327 2.09750 A8 2.04949 0.00070 0.00000 0.01533 0.01528 2.06477 A9 2.04733 0.00014 0.00000 0.01727 0.01744 2.06477 A10 2.09992 0.00229 0.00000 -0.00416 -0.00455 2.09538 A11 2.13442 -0.00237 0.00000 -0.01371 -0.01356 2.12086 A12 2.11612 -0.00037 0.00000 -0.00275 -0.00361 2.11251 A13 2.15416 -0.00013 0.00000 -0.00630 -0.00776 2.14640 A14 1.72134 -0.00064 0.00000 -0.01251 -0.01272 1.70862 A15 2.01212 0.00070 0.00000 0.01125 0.01203 2.02415 A16 1.86142 -0.00257 0.00000 -0.02258 -0.02279 1.83863 A17 2.01060 0.00015 0.00000 0.00324 0.00154 2.01214 A18 2.12199 0.00147 0.00000 -0.00508 -0.00551 2.11648 A19 2.14145 -0.00141 0.00000 0.01033 0.01046 2.15191 A20 1.56053 0.00311 0.00000 0.00851 0.00710 1.56762 A21 1.92046 0.00109 0.00000 0.02345 0.02276 1.94322 A22 2.03787 -0.00243 0.00000 0.00022 -0.00007 2.03780 A23 2.09243 0.00316 0.00000 -0.00017 0.00043 2.09287 A24 2.14955 -0.00080 0.00000 0.00004 -0.00027 2.14928 A25 1.54921 -0.00091 0.00000 0.00008 0.00016 1.54937 A26 2.05633 0.00275 0.00000 0.02676 0.02690 2.08324 A27 2.16067 0.00007 0.00000 -0.00090 -0.00091 2.15977 A28 2.15234 -0.00016 0.00000 0.00302 0.00302 2.15536 A29 1.97015 0.00009 0.00000 -0.00215 -0.00215 1.96800 A30 2.16283 0.00046 0.00000 -0.00420 -0.00420 2.15863 A31 2.14857 -0.00004 0.00000 0.00345 0.00345 2.15202 A32 1.97081 -0.00042 0.00000 0.00075 0.00075 1.97156 A33 1.98061 0.00281 0.00000 -0.04129 -0.04412 1.93649 A34 1.80043 -0.00860 0.00000 -0.03836 -0.03869 1.76175 A35 1.74233 0.00524 0.00000 -0.08416 -0.08352 1.65881 A36 1.48407 -0.00490 0.00000 -0.00578 -0.00702 1.47705 A37 2.27295 0.00385 0.00000 0.00251 -0.00152 2.27142 A38 2.00968 0.00246 0.00000 0.03609 0.03587 2.04555 A39 1.68470 0.00250 0.00000 -0.00836 -0.00722 1.67748 D1 0.07652 0.00096 0.00000 0.01536 0.01513 0.09165 D2 3.13274 0.00138 0.00000 0.00490 0.00467 3.13741 D3 2.90271 -0.00372 0.00000 -0.05331 -0.05352 2.84919 D4 -0.32426 -0.00331 0.00000 -0.06377 -0.06398 -0.38823 D5 -2.00798 0.00350 0.00000 0.00587 0.00563 -2.00235 D6 1.04823 0.00391 0.00000 -0.00460 -0.00483 1.04341 D7 -3.00770 -0.00344 0.00000 -0.02612 -0.02598 -3.03368 D8 0.21878 -0.00245 0.00000 -0.02722 -0.02712 0.19166 D9 0.43372 0.00130 0.00000 0.03993 0.04029 0.47400 D10 -2.62299 0.00228 0.00000 0.03883 0.03915 -2.58384 D11 0.61330 0.00123 0.00000 0.10283 0.10136 0.71466 D12 -3.12941 0.00046 0.00000 0.02086 0.02180 -3.10761 D13 2.88290 -0.00114 0.00000 0.09832 0.09609 2.97899 D14 -0.85981 -0.00191 0.00000 0.01635 0.01653 -0.84328 D15 -3.02832 -0.00066 0.00000 0.01989 0.01985 -3.00847 D16 0.05557 0.00024 0.00000 0.00798 0.00763 0.06319 D17 0.03174 -0.00038 0.00000 0.00859 0.00839 0.04013 D18 3.11563 0.00052 0.00000 -0.00332 -0.00383 3.11179 D19 -2.99899 -0.00167 0.00000 0.01212 0.01233 -2.98667 D20 0.09802 0.00428 0.00000 0.07484 0.07485 0.17287 D21 -0.98256 -0.00554 0.00000 -0.02681 -0.02693 -1.00949 D22 0.08194 -0.00063 0.00000 0.00067 0.00076 0.08270 D23 -3.10423 0.00532 0.00000 0.06338 0.06328 -3.04094 D24 2.09837 -0.00450 0.00000 -0.03827 -0.03849 2.05988 D25 0.02297 -0.00489 0.00000 -0.09375 -0.09373 -0.07075 D26 3.02329 -0.00344 0.00000 -0.02767 -0.02819 2.99511 D27 3.12242 0.00072 0.00000 -0.03475 -0.03447 3.08795 D28 -0.16045 0.00217 0.00000 0.03133 0.03107 -0.12938 D29 0.92698 0.00019 0.00000 0.04265 0.04455 0.97153 D30 3.13251 -0.00158 0.00000 0.02430 0.02591 -3.12477 D31 -0.27460 0.00205 0.00000 0.03502 0.03481 -0.23980 D32 2.77907 0.00124 0.00000 0.03615 0.03602 2.81509 D33 -1.35873 0.00369 0.00000 0.06990 0.07003 -1.28869 D34 3.01001 0.00032 0.00000 -0.03048 -0.03076 2.97925 D35 -0.21950 -0.00049 0.00000 -0.02935 -0.02954 -0.24905 D36 1.92589 0.00196 0.00000 0.00441 0.00447 1.93035 D37 1.02714 -0.00279 0.00000 -0.06775 -0.06678 0.96036 D38 -2.20238 -0.00361 0.00000 -0.06662 -0.06556 -2.26794 D39 -0.05699 -0.00116 0.00000 -0.03287 -0.03155 -0.08854 D40 -3.08222 -0.00273 0.00000 -0.06498 -0.06427 3.13669 D41 0.11020 -0.00253 0.00000 -0.06516 -0.06446 0.04574 D42 -0.09260 -0.00102 0.00000 0.00539 0.00576 -0.08684 D43 3.09982 -0.00081 0.00000 0.00521 0.00558 3.10539 D44 1.70111 0.00309 0.00000 0.03917 0.03810 1.73921 D45 -1.38966 0.00329 0.00000 0.03898 0.03791 -1.35174 D46 0.08351 0.00226 0.00000 0.05128 0.05111 0.13461 D47 -2.09533 0.00218 0.00000 0.03063 0.03041 -2.06491 D48 -0.08216 -0.00046 0.00000 0.00305 0.00322 -0.07894 D49 3.06713 -0.00013 0.00000 0.00806 0.00823 3.07536 D50 -3.13320 0.00065 0.00000 0.00187 0.00199 -3.13121 D51 0.01609 0.00098 0.00000 0.00688 0.00700 0.02310 D52 1.25808 0.00019 0.00000 -0.02139 -0.02169 1.23639 D53 -1.87581 0.00052 0.00000 -0.01638 -0.01667 -1.89249 D54 -2.19186 -0.00151 0.00000 0.04859 0.04892 -2.14294 D55 0.07721 0.00182 0.00000 0.04757 0.04745 0.12465 D56 0.03148 -0.00202 0.00000 0.05876 0.05930 0.09078 D57 2.30055 0.00131 0.00000 0.05773 0.05782 2.35837 D58 -0.04891 0.00209 0.00000 -0.03194 -0.03340 -0.08232 D59 -0.73198 0.00476 0.00000 -0.01937 -0.01706 -0.74905 D60 0.62341 -0.00374 0.00000 -0.04615 -0.04811 0.57530 D61 -0.05966 -0.00106 0.00000 -0.03358 -0.03177 -0.09143 D62 2.34566 -0.00084 0.00000 -0.16120 -0.16336 2.18230 D63 1.66259 0.00183 0.00000 -0.14863 -0.14702 1.51557 Item Value Threshold Converged? Maximum Force 0.055915 0.000450 NO RMS Force 0.008294 0.000300 NO Maximum Displacement 0.191460 0.001800 NO RMS Displacement 0.033349 0.001200 NO Predicted change in Energy=-1.727521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299816 -0.037025 1.425559 2 1 0 -0.983581 0.434902 2.140483 3 6 0 -0.020067 -1.380332 1.496913 4 1 0 -0.531885 -2.028453 2.208781 5 6 0 0.868326 -1.978790 0.554917 6 1 0 0.971170 -3.061624 0.558911 7 6 0 1.502569 -1.203491 -0.377262 8 1 0 2.070854 -1.655512 -1.193264 9 6 0 1.486883 0.272195 -0.340146 10 6 0 0.652011 0.871032 0.732458 11 6 0 0.792909 2.134018 1.149694 12 1 0 0.197307 2.576713 1.935312 13 1 0 1.509438 2.825746 0.727498 14 6 0 2.252234 0.997106 -1.168104 15 1 0 2.268209 2.076687 -1.177526 16 1 0 2.883934 0.559887 -1.926647 17 16 0 -1.134032 0.308641 -0.408805 18 8 0 -1.652360 1.634022 -0.491518 19 8 0 -0.195816 -0.385734 -1.273631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096068 0.000000 3 C 1.373982 2.153512 0.000000 4 H 2.152459 2.505357 1.090310 0.000000 5 C 2.427556 3.430669 1.426447 2.167561 0.000000 6 H 3.393330 4.306753 2.165443 2.459408 1.087714 7 C 2.803462 3.899270 2.421203 3.392224 1.368324 8 H 3.885590 4.981292 3.418293 4.299679 2.146327 9 C 2.530934 3.504738 2.894224 3.983144 2.500138 10 C 1.486920 2.201795 2.470773 3.462391 2.863530 11 C 2.446135 2.650391 3.623830 4.494765 4.156277 12 H 2.708985 2.454372 3.987185 4.670552 4.807116 13 H 3.457766 3.731997 4.541197 5.470324 4.850194 14 C 3.782787 4.661901 4.232952 5.320590 3.706746 15 H 4.223574 4.927350 4.933539 6.013300 4.626871 16 H 4.661528 5.613807 4.890647 5.955593 4.082367 17 S 2.044577 2.556843 2.779445 3.560386 3.189129 18 O 2.880443 2.968599 3.962899 4.686235 4.527836 19 O 2.723608 3.598637 2.948903 3.865056 2.648360 6 7 8 9 10 6 H 0.000000 7 C 2.147432 0.000000 8 H 2.501314 1.092305 0.000000 9 C 3.491220 1.476236 2.187438 0.000000 10 C 3.949401 2.501714 3.479216 1.485294 0.000000 11 C 5.232159 3.738204 4.634989 2.483466 1.337561 12 H 5.855270 4.619702 5.586582 3.485903 2.136109 13 H 5.914328 4.177953 4.907768 2.767850 2.134505 14 C 4.593146 2.455617 2.658931 1.340437 2.487719 15 H 5.576716 3.462109 3.737447 2.137257 2.777362 16 H 4.790825 2.723649 2.471223 2.133424 3.485560 17 S 4.089870 3.039606 3.839866 2.622068 2.192878 18 O 5.480456 4.244775 5.017550 3.425250 2.718528 19 O 3.446803 2.087274 2.599344 2.033652 2.514491 11 12 13 14 15 11 C 0.000000 12 H 1.080703 0.000000 13 H 1.081735 1.800700 0.000000 14 C 2.965533 4.043400 2.736600 0.000000 15 H 2.756038 3.772058 2.183103 1.079741 0.000000 16 H 4.039077 5.118621 3.750712 1.079625 1.800273 17 S 3.077990 3.522996 3.822949 3.537982 3.910520 18 O 2.987125 3.193656 3.592099 4.013638 4.004676 19 O 3.633074 4.384969 4.150423 2.813597 3.484850 16 17 18 19 16 H 0.000000 17 S 4.302443 0.000000 18 O 4.877635 1.425531 0.000000 19 O 3.287170 1.452697 2.610103 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083587 -1.007976 1.097656 2 1 0 -0.839201 -1.540725 1.686378 3 6 0 1.172784 -1.534561 0.918593 4 1 0 1.426760 -2.530359 1.282815 5 6 0 2.142115 -0.829768 0.145019 6 1 0 3.081490 -1.328402 -0.083148 7 6 0 1.848194 0.407697 -0.359562 8 1 0 2.516724 0.899737 -1.069559 9 6 0 0.642051 1.166783 0.025510 10 6 0 -0.291686 0.455353 0.935510 11 6 0 -1.220142 1.082071 1.666444 12 1 0 -1.898109 0.575304 2.338357 13 1 0 -1.379812 2.151604 1.638951 14 6 0 0.469185 2.439540 -0.357867 15 1 0 -0.398539 3.029210 -0.102556 16 1 0 1.164709 2.966904 -0.993261 17 16 0 -0.916572 -0.791211 -0.756917 18 8 0 -2.297757 -0.452289 -0.658937 19 8 0 0.162462 -0.127552 -1.467953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4120708 1.1944037 1.0300403 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 356.4474815683 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999334 0.034926 0.002504 -0.010259 Ang= 4.18 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) = 0.517063443249E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0015 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 0.005142072 -0.000802851 0.023554498 2 1 0.000478372 -0.000925568 0.003665253 3 6 0.001785663 -0.010073566 0.001635431 4 1 -0.000721645 0.000653029 -0.000084875 5 6 0.001617904 -0.000973244 0.004427945 6 1 0.000842884 0.000085781 -0.000507450 7 6 0.000543895 -0.005620949 -0.004435746 8 1 0.000105386 -0.000327750 0.000470114 9 6 0.036564608 0.005106735 0.013982405 10 6 0.033602118 0.015796455 0.027163668 11 6 0.003819626 0.008189921 0.003280257 12 1 -0.000359069 0.000274884 0.000773114 13 1 0.000167275 0.000656451 -0.000874127 14 6 0.003772460 0.004510229 -0.002957673 15 1 0.000527831 -0.000590222 -0.000094094 16 1 -0.000256945 0.000374027 0.000324199 17 16 -0.059577468 -0.003425257 -0.045330492 18 8 -0.005060702 0.004537778 -0.000521057 19 8 -0.022994264 -0.017445884 -0.024471371 ------------------------------------------------------------------- Cartesian Forces: Max 0.059577468 RMS 0.014320280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044690164 RMS 0.006484670 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00104 0.00712 0.00938 0.01012 0.01029 Eigenvalues --- 0.01206 0.01620 0.01759 0.02125 0.02229 Eigenvalues --- 0.02328 0.02470 0.02743 0.02967 0.03060 Eigenvalues --- 0.03295 0.04857 0.06178 0.07361 0.07631 Eigenvalues --- 0.07791 0.08453 0.08668 0.09958 0.10372 Eigenvalues --- 0.10644 0.10817 0.11082 0.11628 0.12647 Eigenvalues --- 0.13847 0.14269 0.16296 0.25750 0.25943 Eigenvalues --- 0.26802 0.26917 0.27104 0.27796 0.27911 Eigenvalues --- 0.28015 0.28598 0.33262 0.33922 0.34821 Eigenvalues --- 0.47352 0.52183 0.62480 0.70458 0.76378 Eigenvalues --- 0.76705 Eigenvectors required to have negative eigenvalues: R11 D63 D62 D25 D13 1 0.48672 0.29819 0.28680 0.18846 -0.18581 D11 D37 A35 R4 D20 1 -0.17257 0.16847 0.16813 0.16477 -0.15866 RFO step: Lambda0=5.721523475D-05 Lambda=-3.75994157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.02432663 RMS(Int)= 0.00029372 Iteration 2 RMS(Cart)= 0.00021592 RMS(Int)= 0.00022874 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07127 0.00169 0.00000 -0.00240 -0.00240 2.06886 R2 2.59645 0.00926 0.00000 -0.00722 -0.00718 2.58927 R3 2.80987 0.01019 0.00000 -0.00134 -0.00201 2.80786 R4 3.86369 0.03130 0.00000 0.14481 0.14516 4.00885 R5 2.06039 -0.00010 0.00000 -0.00098 -0.00098 2.05941 R6 2.69559 0.00092 0.00000 0.01943 0.01945 2.71504 R7 2.05548 -0.00001 0.00000 -0.00034 -0.00034 2.05514 R8 2.58576 0.00320 0.00000 -0.00955 -0.00957 2.57619 R9 2.06416 -0.00016 0.00000 -0.00115 -0.00115 2.06301 R10 2.78968 0.00469 0.00000 0.00115 0.00056 2.79024 R11 3.94438 0.01244 0.00000 0.13168 0.13197 4.07635 R12 2.80680 0.01289 0.00000 0.00725 0.00704 2.81384 R13 2.53306 0.00632 0.00000 0.00172 0.00172 2.53478 R14 3.84305 0.03028 0.00000 0.15619 0.15641 3.99946 R15 2.52762 0.00999 0.00000 0.00444 0.00444 2.53207 R16 4.14394 0.04469 0.00000 0.15823 0.15826 4.30220 R17 2.04223 0.00087 0.00000 -0.00011 -0.00011 2.04212 R18 2.04418 0.00087 0.00000 -0.00055 -0.00055 2.04363 R19 2.04041 -0.00058 0.00000 0.00025 0.00025 2.04066 R20 2.04020 -0.00053 0.00000 0.00053 0.00053 2.04072 R21 2.69386 0.00609 0.00000 -0.00205 -0.00205 2.69181 R22 2.74520 0.01454 0.00000 -0.01427 -0.01412 2.73108 A1 2.11075 -0.00028 0.00000 0.00169 0.00132 2.11206 A2 2.02688 0.00089 0.00000 0.00055 0.00060 2.02748 A3 1.83162 0.00099 0.00000 -0.01266 -0.01262 1.81900 A4 2.08396 -0.00170 0.00000 0.00444 0.00465 2.08861 A5 1.87021 -0.00386 0.00000 -0.02002 -0.01990 1.85031 A6 2.11706 -0.00117 0.00000 0.00201 0.00210 2.11916 A7 2.09750 0.00063 0.00000 0.00009 -0.00006 2.09744 A8 2.06477 0.00056 0.00000 -0.00177 -0.00171 2.06306 A9 2.06477 -0.00006 0.00000 -0.00202 -0.00193 2.06284 A10 2.09538 0.00208 0.00000 0.00105 0.00086 2.09624 A11 2.12086 -0.00200 0.00000 0.00098 0.00106 2.12192 A12 2.11251 -0.00046 0.00000 0.00122 0.00124 2.11375 A13 2.14640 0.00026 0.00000 -0.00385 -0.00377 2.14263 A14 1.70862 -0.00106 0.00000 -0.00758 -0.00749 1.70113 A15 2.02415 0.00014 0.00000 0.00251 0.00238 2.02653 A16 1.83863 -0.00224 0.00000 -0.00684 -0.00671 1.83193 A17 2.01214 0.00001 0.00000 0.00628 0.00641 2.01856 A18 2.11648 0.00129 0.00000 -0.00236 -0.00231 2.11417 A19 2.15191 -0.00121 0.00000 -0.00346 -0.00366 2.14825 A20 1.56762 0.00186 0.00000 0.00003 0.00007 1.56769 A21 1.94322 0.00143 0.00000 -0.00883 -0.00853 1.93468 A22 2.03780 -0.00238 0.00000 -0.00245 -0.00260 2.03520 A23 2.09287 0.00267 0.00000 0.00265 0.00283 2.09570 A24 2.14928 -0.00031 0.00000 -0.00029 -0.00031 2.14897 A25 1.54937 -0.00156 0.00000 -0.00373 -0.00355 1.54582 A26 2.08324 0.00303 0.00000 -0.00431 -0.00431 2.07893 A27 2.15977 0.00006 0.00000 -0.00115 -0.00115 2.15862 A28 2.15536 -0.00017 0.00000 0.00024 0.00024 2.15560 A29 1.96800 0.00011 0.00000 0.00090 0.00090 1.96890 A30 2.15863 0.00048 0.00000 0.00065 0.00065 2.15928 A31 2.15202 -0.00006 0.00000 -0.00065 -0.00065 2.15137 A32 1.97156 -0.00041 0.00000 0.00013 0.00013 1.97169 A33 1.93649 0.00174 0.00000 -0.00163 -0.00130 1.93519 A34 1.76175 -0.00560 0.00000 -0.00629 -0.00611 1.75564 A35 1.65881 0.00396 0.00000 0.01566 0.01539 1.67420 A36 1.47705 -0.00316 0.00000 0.00336 0.00323 1.48028 A37 2.27142 0.00247 0.00000 0.00609 0.00591 2.27733 A38 2.04555 0.00201 0.00000 -0.01027 -0.01015 2.03540 A39 1.67748 0.00270 0.00000 0.00206 0.00189 1.67938 D1 0.09165 0.00043 0.00000 -0.01068 -0.01071 0.08094 D2 3.13741 0.00064 0.00000 -0.00660 -0.00672 3.13069 D3 2.84919 -0.00263 0.00000 0.00943 0.00967 2.85886 D4 -0.38823 -0.00242 0.00000 0.01351 0.01367 -0.37456 D5 -2.00235 0.00263 0.00000 0.02279 0.02235 -1.98001 D6 1.04341 0.00284 0.00000 0.02687 0.02634 1.06975 D7 -3.03368 -0.00219 0.00000 0.00263 0.00272 -3.03096 D8 0.19166 -0.00192 0.00000 0.00374 0.00372 0.19538 D9 0.47400 0.00094 0.00000 -0.01673 -0.01681 0.45720 D10 -2.58384 0.00121 0.00000 -0.01562 -0.01581 -2.59965 D11 0.71466 0.00101 0.00000 -0.00064 -0.00096 0.71370 D12 -3.10761 0.00090 0.00000 0.00083 0.00069 -3.10692 D13 2.97899 -0.00104 0.00000 -0.01858 -0.01845 2.96054 D14 -0.84328 -0.00115 0.00000 -0.01711 -0.01679 -0.86007 D15 -3.00847 -0.00044 0.00000 -0.00868 -0.00866 -3.01713 D16 0.06319 -0.00019 0.00000 -0.00857 -0.00866 0.05453 D17 0.04013 -0.00033 0.00000 -0.00452 -0.00459 0.03554 D18 3.11179 -0.00008 0.00000 -0.00441 -0.00459 3.10720 D19 -2.98667 -0.00061 0.00000 -0.00416 -0.00408 -2.99075 D20 0.17287 0.00381 0.00000 0.00432 0.00420 0.17708 D21 -1.00949 -0.00433 0.00000 -0.01753 -0.01719 -1.02667 D22 0.08270 -0.00026 0.00000 -0.00416 -0.00420 0.07850 D23 -3.04094 0.00416 0.00000 0.00431 0.00408 -3.03687 D24 2.05988 -0.00398 0.00000 -0.01754 -0.01731 2.04257 D25 -0.07075 -0.00392 0.00000 -0.00684 -0.00672 -0.07748 D26 2.99511 -0.00256 0.00000 -0.00049 -0.00028 2.99482 D27 3.08795 0.00030 0.00000 0.00125 0.00118 3.08913 D28 -0.12938 0.00166 0.00000 0.00759 0.00762 -0.12176 D29 0.97153 0.00076 0.00000 0.00697 0.00664 0.97817 D30 -3.12477 -0.00103 0.00000 0.00252 0.00242 -3.12235 D31 -0.23980 0.00143 0.00000 0.01270 0.01266 -0.22714 D32 2.81509 0.00131 0.00000 0.01169 0.01179 2.82688 D33 -1.28869 0.00381 0.00000 0.00319 0.00344 -1.28526 D34 2.97925 -0.00008 0.00000 0.00614 0.00600 2.98525 D35 -0.24905 -0.00020 0.00000 0.00514 0.00513 -0.24392 D36 1.93035 0.00230 0.00000 -0.00337 -0.00322 1.92713 D37 0.96036 -0.00282 0.00000 0.01812 0.01760 0.97796 D38 -2.26794 -0.00294 0.00000 0.01711 0.01673 -2.25121 D39 -0.08854 -0.00045 0.00000 0.00861 0.00838 -0.08016 D40 3.13669 -0.00180 0.00000 0.00044 0.00030 3.13699 D41 0.04574 -0.00199 0.00000 -0.00304 -0.00318 0.04256 D42 -0.08684 -0.00026 0.00000 0.00774 0.00767 -0.07916 D43 3.10539 -0.00046 0.00000 0.00426 0.00420 3.10959 D44 1.73921 0.00263 0.00000 -0.00111 -0.00091 1.73830 D45 -1.35174 0.00243 0.00000 -0.00459 -0.00439 -1.35613 D46 0.13461 0.00146 0.00000 -0.00724 -0.00742 0.12719 D47 -2.06491 0.00150 0.00000 -0.00094 -0.00106 -2.06598 D48 -0.07894 -0.00007 0.00000 -0.00144 -0.00126 -0.08020 D49 3.07536 0.00020 0.00000 -0.00081 -0.00064 3.07473 D50 -3.13121 0.00030 0.00000 -0.00015 -0.00010 -3.13131 D51 0.02310 0.00057 0.00000 0.00047 0.00053 0.02362 D52 1.23639 0.00011 0.00000 0.00938 0.00915 1.24554 D53 -1.89249 0.00037 0.00000 0.01000 0.00978 -1.88271 D54 -2.14294 -0.00118 0.00000 -0.01193 -0.01211 -2.15505 D55 0.12465 0.00099 0.00000 -0.00645 -0.00663 0.11802 D56 0.09078 -0.00139 0.00000 -0.01666 -0.01669 0.07409 D57 2.35837 0.00078 0.00000 -0.01118 -0.01121 2.34716 D58 -0.08232 0.00133 0.00000 0.00823 0.00809 -0.07422 D59 -0.74905 0.00379 0.00000 0.03588 0.03483 -0.71421 D60 0.57530 -0.00291 0.00000 -0.01946 -0.01871 0.55659 D61 -0.09143 -0.00045 0.00000 0.00820 0.00803 -0.08340 D62 2.18230 -0.00053 0.00000 0.00349 0.00391 2.18621 D63 1.51557 0.00193 0.00000 0.03114 0.03065 1.54622 Item Value Threshold Converged? Maximum Force 0.044690 0.000450 NO RMS Force 0.006485 0.000300 NO Maximum Displacement 0.135665 0.001800 NO RMS Displacement 0.024301 0.001200 NO Predicted change in Energy=-1.553405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281907 -0.033315 1.443110 2 1 0 -0.966426 0.438126 2.155680 3 6 0 -0.014843 -1.375869 1.503280 4 1 0 -0.529355 -2.026318 2.210275 5 6 0 0.876080 -1.978356 0.550660 6 1 0 0.974245 -3.061449 0.552591 7 6 0 1.508853 -1.205869 -0.377426 8 1 0 2.076988 -1.656367 -1.193561 9 6 0 1.499763 0.269843 -0.329060 10 6 0 0.665488 0.874498 0.745909 11 6 0 0.807971 2.141430 1.158156 12 1 0 0.213859 2.586498 1.943484 13 1 0 1.522937 2.831359 0.731140 14 6 0 2.266500 0.995579 -1.156486 15 1 0 2.289503 2.075201 -1.159983 16 1 0 2.894590 0.558204 -1.918326 17 16 0 -1.186528 0.299350 -0.446680 18 8 0 -1.724151 1.615968 -0.527420 19 8 0 -0.255281 -0.388523 -1.311720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094796 0.000000 3 C 1.370180 2.149817 0.000000 4 H 2.149845 2.503496 1.089793 0.000000 5 C 2.433225 3.436612 1.436739 2.175286 0.000000 6 H 3.397136 4.310814 2.173312 2.465812 1.087534 7 C 2.809992 3.904658 2.426439 3.394647 1.363262 8 H 3.892393 4.986651 3.424527 4.303021 2.142000 9 C 2.531174 3.504903 2.891344 3.979686 2.493449 10 C 1.485857 2.200232 2.469942 3.462189 2.867271 11 C 2.449194 2.654201 3.628708 4.501724 4.164892 12 H 2.712854 2.460407 3.993299 4.679916 4.818338 13 H 3.459873 3.735479 4.545518 5.476930 4.856372 14 C 3.782976 4.661868 4.231152 5.318247 3.700257 15 H 4.223042 4.926937 4.930808 6.010579 4.621189 16 H 4.662540 5.614213 4.890074 5.953864 4.074851 17 S 2.121394 2.615336 2.825164 3.591660 3.230632 18 O 2.946726 3.026630 3.999571 4.710495 4.565372 19 O 2.777763 3.634823 2.992806 3.893833 2.697407 6 7 8 9 10 6 H 0.000000 7 C 2.143342 0.000000 8 H 2.497867 1.091697 0.000000 9 C 3.485826 1.476532 2.188798 0.000000 10 C 3.952768 2.510193 3.486998 1.489020 0.000000 11 C 5.240639 3.748820 4.643731 2.488619 1.339913 12 H 5.866181 4.630948 5.595910 3.490687 2.137545 13 H 5.920990 4.186684 4.914380 2.772349 2.136526 14 C 4.588065 2.455063 2.658968 1.341347 2.489379 15 H 5.572072 3.462258 3.737766 2.138560 2.776965 16 H 4.784876 2.721505 2.469430 2.134118 3.488135 17 S 4.118549 3.087970 3.877267 2.689027 2.276626 18 O 5.506904 4.293900 5.059702 3.499289 2.807404 19 O 3.483090 2.157111 2.657230 2.116423 2.583964 11 12 13 14 15 11 C 0.000000 12 H 1.080645 0.000000 13 H 1.081444 1.800949 0.000000 14 C 2.966117 4.044029 2.736075 0.000000 15 H 2.751925 3.768451 2.176176 1.079873 0.000000 16 H 4.040461 5.119948 3.750778 1.079905 1.800693 17 S 3.153852 3.592355 3.890955 3.593322 3.968027 18 O 3.086895 3.286819 3.688459 4.087286 4.089064 19 O 3.692080 4.434771 4.207490 2.880836 3.545263 16 17 18 19 16 H 0.000000 17 S 4.346064 0.000000 18 O 4.938244 1.424444 0.000000 19 O 3.344541 1.445228 2.605895 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101085 -0.911380 1.194191 2 1 0 -0.872091 -1.343634 1.840167 3 6 0 1.090795 -1.555469 0.989334 4 1 0 1.278499 -2.547287 1.400080 5 6 0 2.084741 -0.978258 0.127291 6 1 0 2.967541 -1.568783 -0.106536 7 6 0 1.871985 0.242982 -0.439975 8 1 0 2.546421 0.635486 -1.203440 9 6 0 0.752925 1.122487 -0.047135 10 6 0 -0.200083 0.549793 0.943307 11 6 0 -1.045765 1.298990 1.663649 12 1 0 -1.734469 0.893836 2.391201 13 1 0 -1.119613 2.373800 1.569570 14 6 0 0.667597 2.381421 -0.502126 15 1 0 -0.133501 3.058551 -0.245490 16 1 0 1.373752 2.808711 -1.198519 17 16 0 -1.029502 -0.779142 -0.708667 18 8 0 -2.379455 -0.341522 -0.585553 19 8 0 0.059308 -0.251953 -1.499394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3790153 1.1608090 1.0118674 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 354.2792877266 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998572 0.030893 -0.018154 0.039614 Ang= 6.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.355683887774E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0010 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 0.008050003 -0.001567917 0.020223141 2 1 -0.000099599 -0.000701795 0.002136629 3 6 0.001851091 -0.006257230 -0.001247468 4 1 -0.000683496 0.000310935 -0.000440587 5 6 0.000024759 0.000481356 0.004545550 6 1 0.000304960 0.000108445 -0.000289529 7 6 0.001538431 -0.004190749 -0.001578959 8 1 0.000144406 -0.000117512 0.000204543 9 6 0.026834534 0.004690177 0.012035798 10 6 0.024279263 0.011038096 0.018581425 11 6 0.002215417 0.004324751 0.001370110 12 1 -0.000204688 0.000111916 0.000537614 13 1 0.000083136 0.000388761 -0.000618406 14 6 0.001923678 0.002734310 -0.001882719 15 1 0.000458406 -0.000428029 0.000056770 16 1 -0.000195808 0.000246246 0.000226247 17 16 -0.043682315 -0.002024927 -0.035696719 18 8 -0.003300372 0.002623587 0.000216039 19 8 -0.019541807 -0.011770421 -0.018379479 ------------------------------------------------------------------- Cartesian Forces: Max 0.043682315 RMS 0.010774821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032497581 RMS 0.004680534 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00299 0.00711 0.00938 0.01012 0.01029 Eigenvalues --- 0.01206 0.01622 0.01755 0.02123 0.02237 Eigenvalues --- 0.02379 0.02467 0.02791 0.02965 0.03038 Eigenvalues --- 0.03293 0.04612 0.06078 0.07238 0.07624 Eigenvalues --- 0.07784 0.08451 0.08667 0.09611 0.10052 Eigenvalues --- 0.10600 0.10718 0.11082 0.11614 0.12592 Eigenvalues --- 0.13800 0.14254 0.16245 0.25735 0.25885 Eigenvalues --- 0.26798 0.26914 0.27080 0.27786 0.27897 Eigenvalues --- 0.28012 0.28563 0.32878 0.33823 0.34644 Eigenvalues --- 0.47316 0.52139 0.62460 0.70447 0.76377 Eigenvalues --- 0.76690 Eigenvectors required to have negative eigenvalues: R11 D63 D62 R4 D13 1 -0.49188 -0.28342 -0.27304 -0.21001 0.19368 D25 D11 A35 D37 D20 1 -0.19359 0.17650 -0.16603 -0.16240 0.16218 RFO step: Lambda0=3.602107553D-03 Lambda=-2.71138143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.03524239 RMS(Int)= 0.00143919 Iteration 2 RMS(Cart)= 0.00109529 RMS(Int)= 0.00078315 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00078315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06886 0.00115 0.00000 -0.00078 -0.00078 2.06808 R2 2.58927 0.00468 0.00000 0.01416 0.01392 2.60319 R3 2.80786 0.00614 0.00000 -0.00325 -0.00280 2.80506 R4 4.00885 0.02415 0.00000 0.05222 0.05253 4.06138 R5 2.05941 -0.00015 0.00000 0.00065 0.00065 2.06006 R6 2.71504 -0.00188 0.00000 -0.02180 -0.02249 2.69256 R7 2.05514 -0.00008 0.00000 -0.00052 -0.00052 2.05462 R8 2.57619 0.00182 0.00000 0.01605 0.01559 2.59179 R9 2.06301 -0.00003 0.00000 -0.00088 -0.00088 2.06213 R10 2.79024 0.00299 0.00000 0.00791 0.01031 2.80055 R11 4.07635 0.01030 0.00000 -0.11926 -0.12019 3.95615 R12 2.81384 0.00703 0.00000 -0.00884 -0.00818 2.80566 R13 2.53478 0.00362 0.00000 -0.00220 -0.00220 2.53257 R14 3.99946 0.02287 0.00000 0.16432 0.16311 4.16257 R15 2.53207 0.00518 0.00000 0.00010 0.00010 2.53217 R16 4.30220 0.03250 0.00000 0.17544 0.17573 4.47793 R17 2.04212 0.00055 0.00000 -0.00073 -0.00073 2.04139 R18 2.04363 0.00055 0.00000 -0.00158 -0.00158 2.04206 R19 2.04066 -0.00042 0.00000 0.00224 0.00224 2.04291 R20 2.04072 -0.00037 0.00000 0.00111 0.00111 2.04183 R21 2.69181 0.00366 0.00000 0.00358 0.00358 2.69539 R22 2.73108 0.00909 0.00000 0.00931 0.00931 2.74040 A1 2.11206 -0.00017 0.00000 -0.00779 -0.00827 2.10380 A2 2.02748 0.00064 0.00000 -0.00207 -0.00213 2.02535 A3 1.81900 0.00031 0.00000 0.01397 0.01409 1.83308 A4 2.08861 -0.00096 0.00000 -0.00609 -0.00686 2.08175 A5 1.85031 -0.00280 0.00000 -0.01749 -0.01745 1.83286 A6 2.11916 -0.00081 0.00000 -0.00755 -0.00748 2.11167 A7 2.09744 0.00078 0.00000 -0.00292 -0.00305 2.09439 A8 2.06306 0.00005 0.00000 0.00953 0.00953 2.07258 A9 2.06284 -0.00024 0.00000 0.01169 0.01180 2.07463 A10 2.09624 0.00143 0.00000 -0.00477 -0.00516 2.09108 A11 2.12192 -0.00117 0.00000 -0.00813 -0.00805 2.11387 A12 2.11375 -0.00013 0.00000 -0.00282 -0.00366 2.11009 A13 2.14263 0.00004 0.00000 -0.00757 -0.00919 2.13344 A14 1.70113 -0.00077 0.00000 -0.01032 -0.01049 1.69064 A15 2.02653 0.00003 0.00000 0.00922 0.01040 2.03693 A16 1.83193 -0.00187 0.00000 -0.03584 -0.03637 1.79556 A17 2.01856 -0.00030 0.00000 0.00007 -0.00181 2.01674 A18 2.11417 0.00107 0.00000 -0.00191 -0.00173 2.11244 A19 2.14825 -0.00070 0.00000 0.00567 0.00571 2.15396 A20 1.56769 0.00138 0.00000 0.00681 0.00567 1.57336 A21 1.93468 0.00074 0.00000 0.02929 0.02869 1.96337 A22 2.03520 -0.00149 0.00000 -0.00255 -0.00274 2.03246 A23 2.09570 0.00169 0.00000 0.00263 0.00295 2.09865 A24 2.14897 -0.00023 0.00000 0.00067 0.00050 2.14947 A25 1.54582 -0.00092 0.00000 -0.00469 -0.00444 1.54138 A26 2.07893 0.00175 0.00000 0.02413 0.02420 2.10313 A27 2.15862 0.00000 0.00000 -0.00137 -0.00137 2.15725 A28 2.15560 -0.00014 0.00000 0.00144 0.00144 2.15704 A29 1.96890 0.00014 0.00000 -0.00010 -0.00011 1.96879 A30 2.15928 0.00030 0.00000 -0.00289 -0.00291 2.15637 A31 2.15137 -0.00004 0.00000 0.00222 0.00221 2.15358 A32 1.97169 -0.00025 0.00000 0.00106 0.00105 1.97274 A33 1.93519 0.00100 0.00000 -0.04247 -0.04441 1.89078 A34 1.75564 -0.00415 0.00000 -0.03027 -0.03037 1.72527 A35 1.67420 0.00267 0.00000 -0.07032 -0.06967 1.60453 A36 1.48028 -0.00227 0.00000 -0.00219 -0.00346 1.47682 A37 2.27733 0.00208 0.00000 -0.00159 -0.00453 2.27281 A38 2.03540 0.00098 0.00000 0.03032 0.02963 2.06503 A39 1.67938 0.00170 0.00000 -0.00677 -0.00549 1.67388 D1 0.08094 0.00007 0.00000 0.00606 0.00591 0.08684 D2 3.13069 0.00031 0.00000 -0.00566 -0.00578 3.12491 D3 2.85886 -0.00134 0.00000 -0.04515 -0.04535 2.81351 D4 -0.37456 -0.00110 0.00000 -0.05687 -0.05704 -0.43160 D5 -1.98001 0.00210 0.00000 0.00705 0.00684 -1.97317 D6 1.06975 0.00234 0.00000 -0.00467 -0.00485 1.06490 D7 -3.03096 -0.00142 0.00000 -0.01650 -0.01649 -3.04745 D8 0.19538 -0.00106 0.00000 -0.02614 -0.02611 0.16927 D9 0.45720 0.00007 0.00000 0.03342 0.03372 0.49091 D10 -2.59965 0.00042 0.00000 0.02378 0.02410 -2.57555 D11 0.71370 0.00076 0.00000 0.08695 0.08588 0.79958 D12 -3.10692 0.00079 0.00000 0.02674 0.02730 -3.07961 D13 2.96054 -0.00082 0.00000 0.07604 0.07441 3.03495 D14 -0.86007 -0.00079 0.00000 0.01582 0.01583 -0.84424 D15 -3.01713 -0.00052 0.00000 0.01957 0.01951 -2.99762 D16 0.05453 -0.00033 0.00000 -0.00020 -0.00056 0.05397 D17 0.03554 -0.00033 0.00000 0.00736 0.00721 0.04275 D18 3.10720 -0.00015 0.00000 -0.01241 -0.01285 3.09435 D19 -2.99075 -0.00048 0.00000 0.02550 0.02570 -2.96505 D20 0.17708 0.00248 0.00000 0.08126 0.08134 0.25842 D21 -1.02667 -0.00338 0.00000 -0.02708 -0.02737 -1.05404 D22 0.07850 -0.00024 0.00000 0.00585 0.00599 0.08448 D23 -3.03687 0.00271 0.00000 0.06162 0.06163 -2.97524 D24 2.04257 -0.00314 0.00000 -0.04672 -0.04708 1.99549 D25 -0.07748 -0.00259 0.00000 -0.09935 -0.09923 -0.17671 D26 2.99482 -0.00158 0.00000 -0.03914 -0.03946 2.95536 D27 3.08913 0.00023 0.00000 -0.04602 -0.04561 3.04352 D28 -0.12176 0.00124 0.00000 0.01419 0.01416 -0.10760 D29 0.97817 0.00040 0.00000 0.04501 0.04684 1.02501 D30 -3.12235 -0.00071 0.00000 0.02515 0.02709 -3.09527 D31 -0.22714 0.00133 0.00000 0.04068 0.04041 -0.18673 D32 2.82688 0.00106 0.00000 0.05075 0.05046 2.87734 D33 -1.28526 0.00246 0.00000 0.07792 0.07791 -1.20735 D34 2.98525 0.00022 0.00000 -0.02049 -0.02061 2.96464 D35 -0.24392 -0.00005 0.00000 -0.01043 -0.01056 -0.25448 D36 1.92713 0.00135 0.00000 0.01674 0.01689 1.94402 D37 0.97796 -0.00148 0.00000 -0.06313 -0.06212 0.91584 D38 -2.25121 -0.00174 0.00000 -0.05307 -0.05207 -2.30328 D39 -0.08016 -0.00034 0.00000 -0.02590 -0.02462 -0.10478 D40 3.13699 -0.00119 0.00000 -0.04304 -0.04248 3.09451 D41 0.04256 -0.00140 0.00000 -0.05407 -0.05351 -0.01095 D42 -0.07916 -0.00008 0.00000 0.02149 0.02179 -0.05738 D43 3.10959 -0.00029 0.00000 0.01046 0.01076 3.12035 D44 1.73830 0.00192 0.00000 0.05611 0.05526 1.79356 D45 -1.35613 0.00170 0.00000 0.04508 0.04423 -1.31190 D46 0.12719 0.00110 0.00000 0.04589 0.04540 0.17259 D47 -2.06598 0.00103 0.00000 0.02856 0.02793 -2.03805 D48 -0.08020 -0.00017 0.00000 0.01035 0.01052 -0.06968 D49 3.07473 -0.00001 0.00000 0.01342 0.01359 3.08832 D50 -3.13131 0.00026 0.00000 0.00020 0.00038 -3.13093 D51 0.02362 0.00042 0.00000 0.00327 0.00346 0.02708 D52 1.24554 0.00023 0.00000 -0.01493 -0.01529 1.23025 D53 -1.88271 0.00039 0.00000 -0.01186 -0.01222 -1.89493 D54 -2.15505 -0.00107 0.00000 0.04226 0.04243 -2.11262 D55 0.11802 0.00081 0.00000 0.04272 0.04224 0.16025 D56 0.07409 -0.00128 0.00000 0.04950 0.04989 0.12397 D57 2.34716 0.00059 0.00000 0.04996 0.04969 2.39685 D58 -0.07422 0.00089 0.00000 -0.03199 -0.03341 -0.10763 D59 -0.71421 0.00282 0.00000 -0.01218 -0.01014 -0.72435 D60 0.55659 -0.00225 0.00000 -0.04616 -0.04816 0.50843 D61 -0.08340 -0.00031 0.00000 -0.02635 -0.02489 -0.10829 D62 2.18621 -0.00075 0.00000 -0.14045 -0.14233 2.04387 D63 1.54622 0.00118 0.00000 -0.12064 -0.11906 1.42716 Item Value Threshold Converged? Maximum Force 0.032498 0.000450 NO RMS Force 0.004681 0.000300 NO Maximum Displacement 0.194797 0.001800 NO RMS Displacement 0.035453 0.001200 NO Predicted change in Energy=-9.725699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284030 -0.020932 1.429866 2 1 0 -0.961972 0.446561 2.150643 3 6 0 0.000476 -1.366546 1.507447 4 1 0 -0.502589 -2.005684 2.233275 5 6 0 0.868723 -1.967447 0.550768 6 1 0 0.974595 -3.049522 0.544724 7 6 0 1.469252 -1.191184 -0.407268 8 1 0 2.002885 -1.645928 -1.243470 9 6 0 1.517362 0.286904 -0.311180 10 6 0 0.678389 0.886841 0.756763 11 6 0 0.820249 2.151389 1.176650 12 1 0 0.220365 2.592248 1.959427 13 1 0 1.537070 2.843382 0.758283 14 6 0 2.285216 1.008491 -1.139309 15 1 0 2.319178 2.089001 -1.133234 16 1 0 2.910216 0.570233 -1.904009 17 16 0 -1.236120 0.237689 -0.479496 18 8 0 -1.691249 1.586094 -0.574923 19 8 0 -0.289727 -0.491606 -1.301335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094383 0.000000 3 C 1.377549 2.151131 0.000000 4 H 2.152318 2.496270 1.090137 0.000000 5 C 2.427051 3.426146 1.424840 2.170896 0.000000 6 H 3.397054 4.307187 2.169827 2.474445 1.087259 7 C 2.796167 3.890497 2.419542 3.394707 1.371514 8 H 3.875219 4.968792 3.413977 4.300533 2.146855 9 C 2.524088 3.497594 2.888295 3.976231 2.499157 10 C 1.484375 2.197164 2.469989 3.455647 2.868034 11 C 2.450006 2.651681 3.627303 4.488609 4.166400 12 H 2.713588 2.457327 3.990575 4.662471 4.816171 13 H 3.460018 3.732108 4.543772 5.463447 4.861463 14 C 3.776427 4.656585 4.226838 5.313326 3.703919 15 H 4.218767 4.924166 4.928528 6.005181 4.625414 16 H 4.654827 5.607971 4.884234 5.949766 4.078412 17 S 2.149192 2.652625 2.837372 3.595819 3.217830 18 O 2.929501 3.042876 3.989521 4.711662 4.521979 19 O 2.771466 3.639811 2.956178 3.851131 2.636360 6 7 8 9 10 6 H 0.000000 7 C 2.145784 0.000000 8 H 2.495013 1.091233 0.000000 9 C 3.486962 1.481990 2.200168 0.000000 10 C 3.953182 2.509705 3.488573 1.484690 0.000000 11 C 5.241434 3.755369 4.655666 2.485138 1.339967 12 H 5.865136 4.634147 5.603398 3.486039 2.136493 13 H 5.923538 4.200099 4.937399 2.771231 2.136677 14 C 4.584884 2.457693 2.671423 1.340181 2.488329 15 H 5.570266 3.465403 3.749919 2.136875 2.776593 16 H 4.779702 2.723822 2.484137 2.134812 3.487263 17 S 4.091704 3.060381 3.823980 2.759061 2.369616 18 O 5.463449 4.210718 4.953741 3.471692 2.806694 19 O 3.398437 2.093507 2.567465 2.202738 2.659536 11 12 13 14 15 11 C 0.000000 12 H 1.080258 0.000000 13 H 1.080610 1.799868 0.000000 14 C 2.969177 4.046488 2.743612 0.000000 15 H 2.754315 3.771317 2.181427 1.081061 0.000000 16 H 4.044562 5.123474 3.760391 1.080491 1.802797 17 S 3.260939 3.689667 4.001540 3.664601 4.061389 18 O 3.113710 3.330097 3.712177 4.057639 4.080216 19 O 3.789179 4.516959 4.324507 2.984438 3.673442 16 17 18 19 16 H 0.000000 17 S 4.396809 0.000000 18 O 4.896114 1.426340 0.000000 19 O 3.424961 1.450155 2.609363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124645 -0.769742 1.275394 2 1 0 -0.889944 -1.124950 1.972400 3 6 0 1.069252 -1.444180 1.143540 4 1 0 1.243574 -2.384393 1.666999 5 6 0 2.049391 -0.983250 0.217775 6 1 0 2.924194 -1.600583 0.028696 7 6 0 1.827025 0.167894 -0.493892 8 1 0 2.481057 0.451014 -1.320255 9 6 0 0.764834 1.133030 -0.124358 10 6 0 -0.189735 0.668376 0.913523 11 6 0 -1.015135 1.493342 1.572049 12 1 0 -1.705595 1.164523 2.335003 13 1 0 -1.071445 2.556367 1.386242 14 6 0 0.700953 2.342959 -0.697137 15 1 0 -0.079405 3.061772 -0.489671 16 1 0 1.407099 2.687871 -1.438659 17 16 0 -1.043419 -0.879678 -0.664398 18 8 0 -2.354064 -0.324566 -0.572168 19 8 0 0.090757 -0.473853 -1.471800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3417264 1.1650019 1.0109512 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.6662650269 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998801 0.048472 0.001094 0.006788 Ang= 5.61 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) = 0.255640035616E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007278254 -0.000679000 0.015643930 2 1 -0.000534886 -0.000570359 0.000875754 3 6 -0.000910047 -0.002701951 -0.000163893 4 1 -0.000713871 0.000071997 -0.000526113 5 6 0.002277576 -0.000248616 0.001239446 6 1 0.000058684 -0.000025883 -0.000198465 7 6 0.000415411 0.000036398 0.000155824 8 1 -0.000174242 0.000513309 -0.000034534 9 6 0.017735288 0.000177654 0.006480656 10 6 0.017256401 0.008815388 0.014737810 11 6 0.001567209 0.003661387 0.000991619 12 1 -0.000219058 0.000094613 0.000409505 13 1 0.000183863 0.000295590 -0.000463928 14 6 0.002298181 0.002398462 -0.001683755 15 1 0.000735110 -0.000461870 0.000330558 16 1 -0.000365880 0.000225332 0.000141096 17 16 -0.031191009 -0.002729384 -0.024215576 18 8 -0.002699614 0.002004523 -0.000074482 19 8 -0.012997370 -0.010877590 -0.013645452 ------------------------------------------------------------------- Cartesian Forces: Max 0.031191009 RMS 0.007665040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023715855 RMS 0.003387730 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00221 0.00713 0.00933 0.01010 0.01028 Eigenvalues --- 0.01203 0.01619 0.01742 0.02117 0.02238 Eigenvalues --- 0.02390 0.02440 0.02787 0.02967 0.03029 Eigenvalues --- 0.03286 0.04526 0.05994 0.07165 0.07601 Eigenvalues --- 0.07782 0.08448 0.08667 0.09445 0.10046 Eigenvalues --- 0.10604 0.10713 0.11082 0.11608 0.12565 Eigenvalues --- 0.13796 0.14246 0.16201 0.25703 0.25886 Eigenvalues --- 0.26786 0.26906 0.27035 0.27777 0.27886 Eigenvalues --- 0.28007 0.28505 0.32732 0.33774 0.34560 Eigenvalues --- 0.47186 0.52114 0.62460 0.70425 0.76375 Eigenvalues --- 0.76630 Eigenvectors required to have negative eigenvalues: R11 D62 D63 D25 R4 1 0.52181 0.26445 0.26051 0.19776 0.19192 D20 D13 D37 D33 D11 1 -0.16996 -0.16818 0.16530 -0.16020 -0.15891 RFO step: Lambda0=1.184295102D-03 Lambda=-1.73925135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03671215 RMS(Int)= 0.00130047 Iteration 2 RMS(Cart)= 0.00099697 RMS(Int)= 0.00067282 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00067282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06808 0.00066 0.00000 -0.00128 -0.00128 2.06681 R2 2.60319 0.00231 0.00000 0.01016 0.00999 2.61318 R3 2.80506 0.00427 0.00000 -0.00350 -0.00324 2.80183 R4 4.06138 0.01692 0.00000 0.06746 0.06780 4.12919 R5 2.06006 -0.00006 0.00000 0.00038 0.00038 2.06044 R6 2.69256 0.00078 0.00000 -0.01333 -0.01385 2.67871 R7 2.05462 0.00003 0.00000 -0.00102 -0.00102 2.05360 R8 2.59179 0.00054 0.00000 0.01312 0.01277 2.60455 R9 2.06213 -0.00027 0.00000 -0.00012 -0.00012 2.06201 R10 2.80055 -0.00007 0.00000 0.00280 0.00499 2.80554 R11 3.95615 0.00631 0.00000 -0.11612 -0.11637 3.83978 R12 2.80566 0.00657 0.00000 -0.00070 -0.00014 2.80552 R13 2.53257 0.00344 0.00000 -0.00001 -0.00001 2.53257 R14 4.16257 0.01624 0.00000 0.16252 0.16092 4.32349 R15 2.53217 0.00428 0.00000 0.00088 0.00088 2.53305 R16 4.47793 0.02372 0.00000 0.18158 0.18180 4.65972 R17 2.04139 0.00046 0.00000 -0.00048 -0.00048 2.04091 R18 2.04206 0.00049 0.00000 -0.00090 -0.00090 2.04115 R19 2.04291 -0.00044 0.00000 0.00093 0.00093 2.04384 R20 2.04183 -0.00040 0.00000 0.00027 0.00027 2.04211 R21 2.69539 0.00276 0.00000 0.00256 0.00256 2.69795 R22 2.74040 0.00742 0.00000 0.01328 0.01319 2.75359 A1 2.10380 0.00008 0.00000 -0.00638 -0.00674 2.09706 A2 2.02535 0.00065 0.00000 -0.00125 -0.00097 2.02438 A3 1.83308 0.00009 0.00000 0.00665 0.00653 1.83961 A4 2.08175 -0.00090 0.00000 -0.00209 -0.00246 2.07929 A5 1.83286 -0.00264 0.00000 -0.02829 -0.02834 1.80452 A6 2.11167 -0.00044 0.00000 -0.00427 -0.00423 2.10745 A7 2.09439 0.00046 0.00000 -0.00357 -0.00364 2.09075 A8 2.07258 0.00000 0.00000 0.00687 0.00685 2.07943 A9 2.07463 -0.00022 0.00000 0.01028 0.01033 2.08496 A10 2.09108 0.00094 0.00000 -0.00819 -0.00850 2.08258 A11 2.11387 -0.00072 0.00000 -0.00384 -0.00382 2.11005 A12 2.11009 0.00004 0.00000 -0.00214 -0.00291 2.10718 A13 2.13344 0.00023 0.00000 -0.00568 -0.00716 2.12628 A14 1.69064 -0.00089 0.00000 -0.01037 -0.01091 1.67973 A15 2.03693 -0.00040 0.00000 0.00430 0.00537 2.04230 A16 1.79556 -0.00175 0.00000 -0.04046 -0.04092 1.75464 A17 2.01674 -0.00007 0.00000 -0.00259 -0.00412 2.01263 A18 2.11244 0.00074 0.00000 0.00091 0.00177 2.11421 A19 2.15396 -0.00066 0.00000 0.00204 0.00194 2.15590 A20 1.57336 0.00108 0.00000 0.00952 0.00860 1.58196 A21 1.96337 0.00075 0.00000 0.03716 0.03663 2.00000 A22 2.03246 -0.00111 0.00000 -0.00495 -0.00514 2.02732 A23 2.09865 0.00120 0.00000 0.00451 0.00471 2.10336 A24 2.14947 -0.00010 0.00000 0.00134 0.00126 2.15072 A25 1.54138 -0.00091 0.00000 -0.00905 -0.00876 1.53262 A26 2.10313 0.00158 0.00000 0.02246 0.02250 2.12564 A27 2.15725 0.00000 0.00000 -0.00148 -0.00148 2.15577 A28 2.15704 -0.00015 0.00000 0.00046 0.00046 2.15750 A29 1.96879 0.00014 0.00000 0.00101 0.00101 1.96980 A30 2.15637 0.00031 0.00000 -0.00171 -0.00173 2.15465 A31 2.15358 -0.00009 0.00000 0.00113 0.00111 2.15469 A32 1.97274 -0.00021 0.00000 0.00091 0.00089 1.97363 A33 1.89078 0.00064 0.00000 -0.03985 -0.04111 1.84967 A34 1.72527 -0.00246 0.00000 -0.02565 -0.02560 1.69967 A35 1.60453 0.00217 0.00000 -0.05505 -0.05443 1.55011 A36 1.47682 -0.00151 0.00000 -0.00085 -0.00207 1.47475 A37 2.27281 0.00122 0.00000 -0.00225 -0.00434 2.26847 A38 2.06503 0.00026 0.00000 0.02121 0.02011 2.08514 A39 1.67388 0.00130 0.00000 -0.00721 -0.00586 1.66802 D1 0.08684 -0.00027 0.00000 -0.00263 -0.00269 0.08415 D2 3.12491 -0.00001 0.00000 -0.01317 -0.01319 3.11173 D3 2.81351 -0.00060 0.00000 -0.02949 -0.02964 2.78387 D4 -0.43160 -0.00034 0.00000 -0.04002 -0.04014 -0.47174 D5 -1.97317 0.00171 0.00000 0.01551 0.01523 -1.95794 D6 1.06490 0.00197 0.00000 0.00497 0.00474 1.06964 D7 -3.04745 -0.00053 0.00000 -0.00459 -0.00461 -3.05206 D8 0.16927 -0.00047 0.00000 -0.01756 -0.01757 0.15170 D9 0.49091 -0.00010 0.00000 0.02227 0.02257 0.51348 D10 -2.57555 -0.00005 0.00000 0.00930 0.00961 -2.56594 D11 0.79958 0.00044 0.00000 0.07144 0.07054 0.87013 D12 -3.07961 0.00066 0.00000 0.02792 0.02819 -3.05142 D13 3.03495 -0.00088 0.00000 0.05203 0.05093 3.08588 D14 -0.84424 -0.00066 0.00000 0.00852 0.00857 -0.83567 D15 -2.99762 -0.00055 0.00000 0.01143 0.01133 -2.98630 D16 0.05397 -0.00056 0.00000 -0.01071 -0.01106 0.04292 D17 0.04275 -0.00033 0.00000 0.00049 0.00036 0.04311 D18 3.09435 -0.00034 0.00000 -0.02165 -0.02203 3.07233 D19 -2.96505 -0.00010 0.00000 0.02530 0.02549 -2.93956 D20 0.25842 0.00191 0.00000 0.07792 0.07813 0.33654 D21 -1.05404 -0.00282 0.00000 -0.03157 -0.03201 -1.08605 D22 0.08448 -0.00009 0.00000 0.00339 0.00351 0.08800 D23 -2.97524 0.00193 0.00000 0.05601 0.05615 -2.91909 D24 1.99549 -0.00281 0.00000 -0.05348 -0.05398 1.94151 D25 -0.17671 -0.00164 0.00000 -0.09097 -0.09095 -0.26766 D26 2.95536 -0.00122 0.00000 -0.05029 -0.05049 2.90487 D27 3.04352 0.00027 0.00000 -0.04017 -0.03983 3.00369 D28 -0.10760 0.00069 0.00000 0.00051 0.00063 -0.10697 D29 1.02501 0.00086 0.00000 0.05131 0.05289 1.07789 D30 -3.09527 0.00007 0.00000 0.03323 0.03504 -3.06022 D31 -0.18673 0.00069 0.00000 0.03970 0.03943 -0.14730 D32 2.87734 0.00070 0.00000 0.05322 0.05293 2.93026 D33 -1.20735 0.00195 0.00000 0.07527 0.07526 -1.13209 D34 2.96464 0.00025 0.00000 -0.00204 -0.00211 2.96253 D35 -0.25448 0.00026 0.00000 0.01148 0.01138 -0.24309 D36 1.94402 0.00152 0.00000 0.03352 0.03372 1.97774 D37 0.91584 -0.00127 0.00000 -0.05615 -0.05535 0.86049 D38 -2.30328 -0.00126 0.00000 -0.04263 -0.04185 -2.34513 D39 -0.10478 0.00000 0.00000 -0.02058 -0.01952 -0.12430 D40 3.09451 -0.00041 0.00000 -0.02067 -0.02039 3.07412 D41 -0.01095 -0.00075 0.00000 -0.03281 -0.03253 -0.04348 D42 -0.05738 0.00004 0.00000 0.02326 0.02345 -0.03393 D43 3.12035 -0.00029 0.00000 0.01113 0.01131 3.13166 D44 1.79356 0.00170 0.00000 0.06730 0.06684 1.86040 D45 -1.31190 0.00137 0.00000 0.05517 0.05471 -1.25720 D46 0.17259 0.00047 0.00000 0.04017 0.03964 0.21224 D47 -2.03805 0.00042 0.00000 0.02137 0.02024 -2.01781 D48 -0.06968 0.00000 0.00000 0.01107 0.01128 -0.05841 D49 3.08832 0.00010 0.00000 0.01228 0.01249 3.10081 D50 -3.13093 0.00010 0.00000 -0.00253 -0.00236 -3.13329 D51 0.02708 0.00019 0.00000 -0.00132 -0.00115 0.02593 D52 1.23025 0.00008 0.00000 -0.01082 -0.01120 1.21905 D53 -1.89493 0.00017 0.00000 -0.00961 -0.00999 -1.90492 D54 -2.11262 -0.00086 0.00000 0.03418 0.03430 -2.07832 D55 0.16025 0.00022 0.00000 0.03718 0.03657 0.19683 D56 0.12397 -0.00096 0.00000 0.03882 0.03912 0.16310 D57 2.39685 0.00011 0.00000 0.04182 0.04140 2.43824 D58 -0.10763 0.00034 0.00000 -0.03176 -0.03308 -0.14071 D59 -0.72435 0.00231 0.00000 -0.00328 -0.00175 -0.72610 D60 0.50843 -0.00196 0.00000 -0.04910 -0.05080 0.45763 D61 -0.10829 0.00001 0.00000 -0.02062 -0.01946 -0.12775 D62 2.04387 -0.00054 0.00000 -0.12197 -0.12355 1.92033 D63 1.42716 0.00144 0.00000 -0.09349 -0.09221 1.33494 Item Value Threshold Converged? Maximum Force 0.023716 0.000450 NO RMS Force 0.003388 0.000300 NO Maximum Displacement 0.194317 0.001800 NO RMS Displacement 0.036957 0.001200 NO Predicted change in Energy=-7.197196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278606 -0.006921 1.424520 2 1 0 -0.954791 0.456395 2.148610 3 6 0 0.013370 -1.355802 1.511107 4 1 0 -0.483264 -1.987473 2.248118 5 6 0 0.861869 -1.956015 0.547193 6 1 0 0.972543 -3.036972 0.531746 7 6 0 1.426213 -1.172672 -0.436433 8 1 0 1.925382 -1.627443 -1.293560 9 6 0 1.532217 0.301727 -0.298478 10 6 0 0.693032 0.901363 0.769368 11 6 0 0.833661 2.165982 1.190931 12 1 0 0.230847 2.604632 1.972346 13 1 0 1.550437 2.858751 0.775013 14 6 0 2.310806 1.020301 -1.119162 15 1 0 2.369534 2.099910 -1.091747 16 1 0 2.928001 0.581905 -1.890300 17 16 0 -1.286360 0.169811 -0.506214 18 8 0 -1.681898 1.536941 -0.619394 19 8 0 -0.324704 -0.594434 -1.290043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093707 0.000000 3 C 1.382833 2.151234 0.000000 4 H 2.154711 2.490929 1.090339 0.000000 5 C 2.422674 3.418261 1.417510 2.168759 0.000000 6 H 3.397591 4.304936 2.169214 2.483295 1.086718 7 C 2.780023 3.873692 2.413001 3.393644 1.378271 8 H 3.856373 4.948364 3.405251 4.298218 2.151137 9 C 2.518545 3.492474 2.885983 3.973380 2.502383 10 C 1.482662 2.194454 2.471217 3.451919 2.870971 11 C 2.452185 2.652998 3.630201 4.483651 4.172056 12 H 2.716591 2.460026 3.993129 4.655473 4.819621 13 H 3.461118 3.732861 4.546083 5.458192 4.869086 14 C 3.772341 4.654078 4.224025 5.309623 3.706024 15 H 4.216987 4.924651 4.926287 5.999987 4.627062 16 H 4.649417 5.603982 4.880507 5.946842 4.080601 17 S 2.185071 2.690754 2.843656 3.589593 3.200576 18 O 2.920672 3.059103 3.972522 4.699025 4.475758 19 O 2.777796 3.650423 2.922399 3.805822 2.576294 6 7 8 9 10 6 H 0.000000 7 C 2.149140 0.000000 8 H 2.495279 1.091170 0.000000 9 C 3.485601 1.484628 2.206006 0.000000 10 C 3.955385 2.508612 3.488440 1.484618 0.000000 11 C 5.246384 3.761123 4.664185 2.486316 1.340430 12 H 5.869679 4.636717 5.607856 3.486198 2.135860 13 H 5.928970 4.211342 4.954343 2.773281 2.136947 14 C 4.580165 2.461250 2.681327 1.340176 2.489555 15 H 5.565507 3.468296 3.759143 2.136314 2.776854 16 H 4.773509 2.729035 2.498511 2.135558 3.488692 17 S 4.057518 3.027405 3.763685 2.829299 2.465820 18 O 5.412195 4.127448 4.845647 3.458219 2.823634 19 O 3.311760 2.031925 2.475885 2.287895 2.741235 11 12 13 14 15 11 C 0.000000 12 H 1.080003 0.000000 13 H 1.080132 1.799861 0.000000 14 C 2.971712 4.048920 2.746991 0.000000 15 H 2.752070 3.770595 2.175213 1.081552 0.000000 16 H 4.048400 5.126997 3.766378 1.080636 1.803860 17 S 3.370384 3.791244 4.113315 3.746818 4.175367 18 O 3.162436 3.393474 3.760258 4.056891 4.117541 19 O 3.888051 4.602808 4.439043 3.095558 3.815458 16 17 18 19 16 H 0.000000 17 S 4.454925 0.000000 18 O 4.876316 1.427692 0.000000 19 O 3.510579 1.457135 2.614289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182163 -0.596675 1.350489 2 1 0 -0.960806 -0.821056 2.085038 3 6 0 0.960167 -1.373611 1.289835 4 1 0 1.064768 -2.260797 1.914974 5 6 0 1.947869 -1.098483 0.311017 6 1 0 2.770337 -1.794872 0.171213 7 6 0 1.777872 -0.024746 -0.536225 8 1 0 2.416717 0.101287 -1.411807 9 6 0 0.847280 1.086486 -0.214849 10 6 0 -0.128942 0.804077 0.867429 11 6 0 -0.878445 1.752622 1.446447 12 1 0 -1.584536 1.553595 2.239058 13 1 0 -0.851996 2.793639 1.159625 14 6 0 0.883963 2.240025 -0.896078 15 1 0 0.185782 3.050137 -0.734783 16 1 0 1.600739 2.447788 -1.677642 17 16 0 -1.114934 -0.915158 -0.599650 18 8 0 -2.346022 -0.192804 -0.569126 19 8 0 0.075064 -0.702866 -1.413332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3040787 1.1707838 1.0041289 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 352.9272739552 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997997 0.051243 0.000338 0.037101 Ang= 7.25 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) = 0.180865498879E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005160995 0.000483102 0.010706900 2 1 -0.000706320 -0.000301672 0.000068172 3 6 -0.001179393 -0.001891457 -0.000487539 4 1 -0.000567354 -0.000021705 -0.000525781 5 6 0.001780928 -0.000738122 0.001463428 6 1 0.000016709 -0.000035626 -0.000006619 7 6 -0.000548567 0.002617579 -0.000845416 8 1 -0.000066488 0.000658168 -0.000109284 9 6 0.009850629 -0.000580743 0.002934116 10 6 0.011921081 0.006362578 0.010352934 11 6 0.001049185 0.002421223 0.000378486 12 1 -0.000167485 0.000055650 0.000272419 13 1 0.000152324 0.000192471 -0.000281274 14 6 0.001972001 0.001106785 -0.000721150 15 1 0.000763325 -0.000363653 0.000459534 16 1 -0.000403245 0.000144169 -0.000012618 17 16 -0.019663798 -0.002728383 -0.013780629 18 8 -0.002279937 0.001487242 -0.000453076 19 8 -0.007084589 -0.008867608 -0.009412603 ------------------------------------------------------------------- Cartesian Forces: Max 0.019663798 RMS 0.004922184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015601627 RMS 0.002226405 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00273 0.00708 0.00926 0.01010 0.01028 Eigenvalues --- 0.01198 0.01610 0.01740 0.02099 0.02239 Eigenvalues --- 0.02400 0.02444 0.02775 0.02960 0.03028 Eigenvalues --- 0.03280 0.04451 0.05902 0.07083 0.07554 Eigenvalues --- 0.07755 0.08445 0.08666 0.09317 0.10035 Eigenvalues --- 0.10599 0.10709 0.11082 0.11581 0.12522 Eigenvalues --- 0.13726 0.14209 0.16122 0.25642 0.25881 Eigenvalues --- 0.26749 0.26884 0.26981 0.27760 0.27870 Eigenvalues --- 0.28001 0.28432 0.32535 0.33675 0.34384 Eigenvalues --- 0.47062 0.52082 0.62421 0.70365 0.76366 Eigenvalues --- 0.76597 Eigenvectors required to have negative eigenvalues: R11 D62 D63 D25 D20 1 0.55317 0.24139 0.22274 0.21353 -0.18501 R4 D33 D37 D4 D23 1 0.17967 -0.17533 0.16359 0.15571 -0.15188 RFO step: Lambda0=5.476661671D-05 Lambda=-9.26287463D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.02770092 RMS(Int)= 0.00045090 Iteration 2 RMS(Cart)= 0.00045499 RMS(Int)= 0.00029390 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00029390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06681 0.00035 0.00000 -0.00297 -0.00297 2.06383 R2 2.61318 0.00161 0.00000 -0.01100 -0.01097 2.60221 R3 2.80183 0.00286 0.00000 -0.01115 -0.01177 2.79005 R4 4.12919 0.01042 0.00000 0.15780 0.15792 4.28711 R5 2.06044 -0.00008 0.00000 0.00015 0.00015 2.06060 R6 2.67871 0.00064 0.00000 0.01177 0.01177 2.69047 R7 2.05360 0.00004 0.00000 -0.00063 -0.00063 2.05297 R8 2.60455 0.00122 0.00000 -0.00538 -0.00541 2.59914 R9 2.06201 -0.00022 0.00000 0.00023 0.00023 2.06224 R10 2.80554 -0.00133 0.00000 -0.00784 -0.00838 2.79716 R11 3.83978 0.00302 0.00000 0.10164 0.10198 3.94176 R12 2.80552 0.00456 0.00000 0.00097 0.00071 2.80623 R13 2.53257 0.00200 0.00000 0.00059 0.00059 2.53316 R14 4.32349 0.01031 0.00000 0.15976 0.15990 4.48339 R15 2.53305 0.00274 0.00000 0.00230 0.00230 2.53535 R16 4.65972 0.01560 0.00000 0.15497 0.15516 4.81488 R17 2.04091 0.00031 0.00000 0.00003 0.00003 2.04094 R18 2.04115 0.00033 0.00000 -0.00052 -0.00052 2.04063 R19 2.04384 -0.00031 0.00000 0.00016 0.00016 2.04400 R20 2.04211 -0.00028 0.00000 0.00050 0.00050 2.04261 R21 2.69795 0.00209 0.00000 -0.00346 -0.00346 2.69448 R22 2.75359 0.00562 0.00000 -0.00888 -0.00865 2.74493 A1 2.09706 0.00023 0.00000 0.00458 0.00306 2.10012 A2 2.02438 0.00061 0.00000 0.00640 0.00604 2.03042 A3 1.83961 -0.00005 0.00000 -0.02884 -0.02886 1.81075 A4 2.07929 -0.00081 0.00000 0.01473 0.01463 2.09392 A5 1.80452 -0.00217 0.00000 -0.03885 -0.03881 1.76571 A6 2.10745 -0.00021 0.00000 0.00393 0.00408 2.11153 A7 2.09075 0.00033 0.00000 0.00091 0.00065 2.09140 A8 2.07943 -0.00010 0.00000 -0.00452 -0.00442 2.07502 A9 2.08496 -0.00021 0.00000 -0.00191 -0.00177 2.08320 A10 2.08258 0.00054 0.00000 -0.00310 -0.00344 2.07915 A11 2.11005 -0.00035 0.00000 0.00398 0.00412 2.11416 A12 2.10718 0.00023 0.00000 0.00361 0.00362 2.11080 A13 2.12628 0.00000 0.00000 -0.00063 -0.00057 2.12571 A14 1.67973 -0.00086 0.00000 -0.00987 -0.01004 1.66970 A15 2.04230 -0.00039 0.00000 -0.00426 -0.00437 2.03793 A16 1.75464 -0.00135 0.00000 -0.01478 -0.01452 1.74012 A17 2.01263 0.00020 0.00000 0.00549 0.00555 2.01817 A18 2.11421 0.00028 0.00000 -0.00445 -0.00443 2.10978 A19 2.15590 -0.00049 0.00000 -0.00108 -0.00116 2.15475 A20 1.58196 0.00099 0.00000 0.00525 0.00527 1.58722 A21 2.00000 0.00066 0.00000 0.00147 0.00176 2.00176 A22 2.02732 -0.00067 0.00000 -0.00180 -0.00207 2.02525 A23 2.10336 0.00079 0.00000 0.00279 0.00310 2.10646 A24 2.15072 -0.00011 0.00000 -0.00096 -0.00099 2.14973 A25 1.53262 -0.00074 0.00000 -0.00559 -0.00550 1.52712 A26 2.12564 0.00133 0.00000 -0.00607 -0.00603 2.11961 A27 2.15577 -0.00002 0.00000 -0.00145 -0.00145 2.15432 A28 2.15750 -0.00008 0.00000 0.00061 0.00061 2.15811 A29 1.96980 0.00010 0.00000 0.00086 0.00086 1.97066 A30 2.15465 0.00022 0.00000 0.00068 0.00067 2.15531 A31 2.15469 -0.00010 0.00000 -0.00060 -0.00062 2.15407 A32 1.97363 -0.00011 0.00000 0.00011 0.00010 1.97373 A33 1.84967 0.00052 0.00000 -0.00208 -0.00176 1.84790 A34 1.69967 -0.00117 0.00000 -0.00273 -0.00259 1.69708 A35 1.55011 0.00173 0.00000 0.01974 0.01927 1.56938 A36 1.47475 -0.00091 0.00000 0.00794 0.00783 1.48258 A37 2.26847 0.00058 0.00000 0.01846 0.01829 2.28676 A38 2.08514 -0.00025 0.00000 -0.01787 -0.01780 2.06734 A39 1.66802 0.00069 0.00000 -0.00592 -0.00598 1.66204 D1 0.08415 -0.00041 0.00000 -0.02774 -0.02783 0.05632 D2 3.11173 -0.00015 0.00000 -0.02473 -0.02493 3.08680 D3 2.78387 -0.00020 0.00000 0.03903 0.03949 2.82336 D4 -0.47174 0.00006 0.00000 0.04205 0.04239 -0.42935 D5 -1.95794 0.00121 0.00000 0.03682 0.03615 -1.92178 D6 1.06964 0.00146 0.00000 0.03983 0.03905 1.10869 D7 -3.05206 0.00009 0.00000 0.02324 0.02341 -3.02865 D8 0.15170 -0.00009 0.00000 0.02276 0.02278 0.17448 D9 0.51348 -0.00004 0.00000 -0.04026 -0.04045 0.47303 D10 -2.56594 -0.00022 0.00000 -0.04074 -0.04108 -2.60702 D11 0.87013 0.00011 0.00000 -0.00601 -0.00660 0.86352 D12 -3.05142 0.00039 0.00000 0.01264 0.01209 -3.03933 D13 3.08588 -0.00079 0.00000 -0.03564 -0.03507 3.05081 D14 -0.83567 -0.00051 0.00000 -0.01700 -0.01638 -0.85205 D15 -2.98630 -0.00057 0.00000 -0.01964 -0.01962 -3.00591 D16 0.04292 -0.00067 0.00000 -0.02966 -0.02974 0.01318 D17 0.04311 -0.00033 0.00000 -0.01613 -0.01623 0.02688 D18 3.07233 -0.00043 0.00000 -0.02615 -0.02635 3.04598 D19 -2.93956 0.00001 0.00000 -0.00004 0.00004 -2.93952 D20 0.33654 0.00152 0.00000 0.01181 0.01179 0.34833 D21 -1.08605 -0.00210 0.00000 -0.02313 -0.02285 -1.10890 D22 0.08800 -0.00008 0.00000 -0.01060 -0.01067 0.07733 D23 -2.91909 0.00143 0.00000 0.00125 0.00108 -2.91800 D24 1.94151 -0.00219 0.00000 -0.03370 -0.03356 1.90795 D25 -0.26766 -0.00107 0.00000 -0.01143 -0.01144 -0.27910 D26 2.90487 -0.00102 0.00000 -0.01009 -0.00998 2.89489 D27 3.00369 0.00035 0.00000 -0.00056 -0.00073 3.00296 D28 -0.10697 0.00040 0.00000 0.00078 0.00073 -0.10624 D29 1.07789 0.00082 0.00000 0.02042 0.02000 1.09789 D30 -3.06022 0.00047 0.00000 0.01761 0.01751 -3.04272 D31 -0.14730 0.00030 0.00000 0.02533 0.02525 -0.12205 D32 2.93026 0.00051 0.00000 0.02597 0.02606 2.95633 D33 -1.13209 0.00156 0.00000 0.01335 0.01361 -1.11848 D34 2.96253 0.00026 0.00000 0.02389 0.02369 2.98621 D35 -0.24309 0.00047 0.00000 0.02453 0.02449 -0.21860 D36 1.97774 0.00153 0.00000 0.01191 0.01205 1.98979 D37 0.86049 -0.00115 0.00000 0.01840 0.01784 0.87832 D38 -2.34513 -0.00094 0.00000 0.01904 0.01864 -2.32649 D39 -0.12430 0.00012 0.00000 0.00642 0.00619 -0.11811 D40 3.07412 -0.00005 0.00000 0.02136 0.02120 3.09532 D41 -0.04348 -0.00038 0.00000 0.01123 0.01107 -0.03241 D42 -0.03393 -0.00001 0.00000 0.02270 0.02267 -0.01126 D43 3.13166 -0.00033 0.00000 0.01257 0.01254 -3.13898 D44 1.86040 0.00159 0.00000 0.03050 0.03069 1.89109 D45 -1.25720 0.00126 0.00000 0.02037 0.02056 -1.23664 D46 0.21224 0.00008 0.00000 -0.00339 -0.00337 0.20887 D47 -2.01781 -0.00018 0.00000 -0.00576 -0.00580 -2.02360 D48 -0.05841 0.00015 0.00000 -0.00004 0.00015 -0.05826 D49 3.10081 0.00020 0.00000 -0.00149 -0.00131 3.09950 D50 -3.13329 -0.00002 0.00000 -0.00054 -0.00051 -3.13379 D51 0.02593 0.00003 0.00000 -0.00199 -0.00196 0.02397 D52 1.21905 -0.00004 0.00000 0.01439 0.01418 1.23323 D53 -1.90492 0.00001 0.00000 0.01294 0.01272 -1.89219 D54 -2.07832 -0.00055 0.00000 -0.01735 -0.01760 -2.09592 D55 0.19683 -0.00011 0.00000 -0.00240 -0.00242 0.19441 D56 0.16310 -0.00067 0.00000 -0.02550 -0.02558 0.13752 D57 2.43824 -0.00023 0.00000 -0.01055 -0.01040 2.42784 D58 -0.14071 -0.00001 0.00000 0.00060 0.00048 -0.14023 D59 -0.72610 0.00166 0.00000 0.03048 0.02952 -0.69658 D60 0.45763 -0.00151 0.00000 -0.02353 -0.02289 0.43474 D61 -0.12775 0.00016 0.00000 0.00635 0.00615 -0.12161 D62 1.92033 -0.00011 0.00000 0.00580 0.00630 1.92663 D63 1.33494 0.00156 0.00000 0.03568 0.03533 1.37028 Item Value Threshold Converged? Maximum Force 0.015602 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.156624 0.001800 NO RMS Displacement 0.027749 0.001200 NO Predicted change in Energy=-4.782753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244356 0.000358 1.451727 2 1 0 -0.935053 0.461122 2.161226 3 6 0 0.017837 -1.350062 1.513644 4 1 0 -0.495201 -1.989056 2.233015 5 6 0 0.867503 -1.951741 0.542523 6 1 0 0.968701 -3.033171 0.520225 7 6 0 1.426983 -1.164816 -0.437007 8 1 0 1.925183 -1.611460 -1.299112 9 6 0 1.544160 0.302979 -0.285957 10 6 0 0.710410 0.907261 0.784044 11 6 0 0.846969 2.178251 1.191419 12 1 0 0.247733 2.619981 1.973872 13 1 0 1.556047 2.870978 0.763134 14 6 0 2.330536 1.018091 -1.102742 15 1 0 2.415621 2.095410 -1.057130 16 1 0 2.935383 0.577813 -1.882909 17 16 0 -1.333514 0.145938 -0.533032 18 8 0 -1.764779 1.500566 -0.642882 19 8 0 -0.381875 -0.618454 -1.320437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092133 0.000000 3 C 1.377030 2.146566 0.000000 4 H 2.151999 2.490380 1.090420 0.000000 5 C 2.423546 3.419257 1.423737 2.171663 0.000000 6 H 3.397278 4.304328 2.173449 2.483311 1.086383 7 C 2.778186 3.869587 2.413513 3.391634 1.375408 8 H 3.856420 4.944743 3.408503 4.298460 2.150837 9 C 2.511954 3.487149 2.881105 3.969589 2.495597 10 C 1.476432 2.191625 2.471331 3.455672 2.873483 11 C 2.449892 2.657943 3.638720 4.500310 4.180709 12 H 2.716103 2.468756 4.003236 4.675717 4.830478 13 H 3.457755 3.737332 4.554836 5.476139 4.876616 14 C 3.767116 4.650567 4.219265 5.306128 3.696927 15 H 4.214153 4.925011 4.922349 5.998400 4.618982 16 H 4.643705 5.599011 4.874971 5.941259 4.069090 17 S 2.268640 2.741740 2.872811 3.593325 3.225144 18 O 2.991605 3.103532 3.994296 4.696815 4.500280 19 O 2.843718 3.686932 2.954155 3.810304 2.609449 6 7 8 9 10 6 H 0.000000 7 C 2.148736 0.000000 8 H 2.499221 1.091293 0.000000 9 C 3.480083 1.480192 2.199259 0.000000 10 C 3.957691 2.509571 3.487000 1.484991 0.000000 11 C 5.255877 3.763547 4.661245 2.487039 1.341648 12 H 5.881412 4.639790 5.606368 3.486552 2.136158 13 H 5.938262 4.212438 4.947866 2.774050 2.138159 14 C 4.571799 2.454526 2.667848 1.340489 2.489388 15 H 5.557335 3.462807 3.746996 2.137046 2.776575 16 H 4.762573 2.720783 2.480774 2.135718 3.488794 17 S 4.064022 3.057391 3.780798 2.892528 2.547926 18 O 5.420286 4.163411 4.871465 3.537046 2.917995 19 O 3.323094 2.085888 2.511779 2.372509 2.819527 11 12 13 14 15 11 C 0.000000 12 H 1.080019 0.000000 13 H 1.079856 1.800158 0.000000 14 C 2.968184 4.045945 2.741262 0.000000 15 H 2.742901 3.763228 2.157252 1.081636 0.000000 16 H 4.046526 5.125297 3.763339 1.080900 1.804208 17 S 3.443622 3.860803 4.177972 3.809263 4.258067 18 O 3.262690 3.485785 3.857823 4.149201 4.242781 19 O 3.954875 4.662224 4.502549 3.175350 3.906453 16 17 18 19 16 H 0.000000 17 S 4.498018 0.000000 18 O 4.947794 1.425859 0.000000 19 O 3.570942 1.452556 2.619494 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221350 -0.421261 1.425786 2 1 0 -1.008451 -0.414326 2.182872 3 6 0 0.669932 -1.468811 1.358955 4 1 0 0.575187 -2.329552 2.021651 5 6 0 1.649755 -1.500188 0.326488 6 1 0 2.264785 -2.387109 0.202646 7 6 0 1.698243 -0.468668 -0.582007 8 1 0 2.302330 -0.546445 -1.487518 9 6 0 1.091853 0.851099 -0.296570 10 6 0 0.130114 0.885105 0.834403 11 6 0 -0.349040 2.024321 1.356530 12 1 0 -1.043141 2.054187 2.183435 13 1 0 -0.093636 3.006085 0.986397 14 6 0 1.382052 1.919541 -1.052300 15 1 0 0.932551 2.892677 -0.907756 16 1 0 2.080457 1.893519 -1.876859 17 16 0 -1.351248 -0.680606 -0.524290 18 8 0 -2.394487 0.291127 -0.502860 19 8 0 -0.192947 -0.816897 -1.390132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844726 1.1418073 0.9813897 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1155254378 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992131 0.033576 -0.018781 0.119144 Ang= 14.38 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) = 0.122431987969E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003548833 -0.003088438 0.011391692 2 1 -0.000669633 0.000195513 0.000250234 3 6 -0.001967080 0.001586519 0.000525410 4 1 -0.000424638 0.000062837 -0.000557449 5 6 0.002972411 0.001091865 -0.003767580 6 1 -0.000228617 0.000003151 -0.000125767 7 6 0.003472367 -0.003324473 0.004400657 8 1 -0.000524908 0.000232588 -0.000062609 9 6 0.004343578 0.000506303 0.000412033 10 6 0.008859051 0.005525729 0.005911699 11 6 0.000222679 0.001298504 -0.000067940 12 1 -0.000111768 0.000061661 0.000202080 13 1 0.000210479 0.000131333 -0.000192212 14 6 0.002170047 0.001283307 -0.000496620 15 1 0.000506578 -0.000380244 0.000230843 16 1 -0.000339845 0.000170643 0.000037100 17 16 -0.011360806 -0.002622263 -0.013078711 18 8 -0.000908964 -0.000554292 -0.000121379 19 8 -0.009769764 -0.002180243 -0.004891485 ------------------------------------------------------------------- Cartesian Forces: Max 0.013078711 RMS 0.003819017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010323832 RMS 0.001593749 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01131 0.00742 0.00987 0.01024 0.01055 Eigenvalues --- 0.01159 0.01618 0.01788 0.02057 0.02170 Eigenvalues --- 0.02248 0.02417 0.02730 0.02943 0.03018 Eigenvalues --- 0.03272 0.03470 0.05854 0.07043 0.07531 Eigenvalues --- 0.07738 0.08444 0.08665 0.09138 0.10033 Eigenvalues --- 0.10592 0.10704 0.11082 0.11569 0.12504 Eigenvalues --- 0.13670 0.14184 0.16075 0.25627 0.25877 Eigenvalues --- 0.26597 0.26853 0.26952 0.27737 0.27855 Eigenvalues --- 0.27988 0.28301 0.32382 0.33588 0.34255 Eigenvalues --- 0.47038 0.52079 0.62350 0.70314 0.76363 Eigenvalues --- 0.76507 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D63 D62 1 0.62449 0.31227 0.20034 0.18242 0.17242 D20 D33 D4 D23 D37 1 -0.16853 -0.16240 0.15141 -0.14910 0.14319 RFO step: Lambda0=4.319499355D-03 Lambda=-6.12489541D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.04252359 RMS(Int)= 0.00202100 Iteration 2 RMS(Cart)= 0.00143410 RMS(Int)= 0.00088410 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00088409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 0.00067 0.00000 -0.00025 -0.00025 2.06359 R2 2.60221 -0.00101 0.00000 0.01673 0.01662 2.61883 R3 2.79005 0.00355 0.00000 0.00755 0.00809 2.79814 R4 4.28711 0.00845 0.00000 -0.00024 0.00002 4.28713 R5 2.06060 -0.00020 0.00000 -0.00024 -0.00024 2.06035 R6 2.69047 0.00273 0.00000 -0.01986 -0.02045 2.67002 R7 2.05297 -0.00002 0.00000 -0.00118 -0.00118 2.05178 R8 2.59914 -0.00288 0.00000 0.01871 0.01825 2.61740 R9 2.06224 -0.00029 0.00000 -0.00045 -0.00045 2.06179 R10 2.79716 0.00054 0.00000 0.01069 0.01351 2.81066 R11 3.94176 0.00456 0.00000 -0.20692 -0.20691 3.73485 R12 2.80623 0.00309 0.00000 0.00203 0.00288 2.80910 R13 2.53316 0.00208 0.00000 -0.00032 -0.00032 2.53284 R14 4.48339 0.00704 0.00000 0.10572 0.10370 4.58709 R15 2.53535 0.00143 0.00000 -0.00141 -0.00141 2.53394 R16 4.81488 0.01032 0.00000 0.13597 0.13607 4.95095 R17 2.04094 0.00023 0.00000 -0.00031 -0.00031 2.04063 R18 2.04063 0.00030 0.00000 -0.00035 -0.00035 2.04029 R19 2.04400 -0.00033 0.00000 0.00050 0.00050 2.04449 R20 2.04261 -0.00029 0.00000 -0.00016 -0.00016 2.04245 R21 2.69448 -0.00024 0.00000 0.00270 0.00270 2.69719 R22 2.74493 -0.00016 0.00000 0.01862 0.01822 2.76315 A1 2.10012 0.00053 0.00000 -0.00379 -0.00419 2.09592 A2 2.03042 0.00042 0.00000 -0.00330 -0.00325 2.02717 A3 1.81075 0.00037 0.00000 0.02046 0.02042 1.83116 A4 2.09392 -0.00072 0.00000 -0.01025 -0.01139 2.08253 A5 1.76571 -0.00171 0.00000 -0.02395 -0.02372 1.74198 A6 2.11153 -0.00020 0.00000 -0.00688 -0.00681 2.10472 A7 2.09140 0.00032 0.00000 -0.00312 -0.00328 2.08812 A8 2.07502 -0.00011 0.00000 0.00864 0.00864 2.08366 A9 2.08320 -0.00043 0.00000 0.01174 0.01192 2.09512 A10 2.07915 0.00087 0.00000 -0.00845 -0.00902 2.07012 A11 2.11416 -0.00045 0.00000 -0.00569 -0.00554 2.10863 A12 2.11080 -0.00001 0.00000 -0.00343 -0.00423 2.10657 A13 2.12571 0.00027 0.00000 -0.01223 -0.01455 2.11116 A14 1.66970 -0.00076 0.00000 -0.00781 -0.00838 1.66131 A15 2.03793 -0.00025 0.00000 0.00760 0.00876 2.04669 A16 1.74012 -0.00051 0.00000 -0.04176 -0.04238 1.69774 A17 2.01817 -0.00004 0.00000 -0.00696 -0.00893 2.00924 A18 2.10978 0.00024 0.00000 0.00341 0.00558 2.11536 A19 2.15475 -0.00018 0.00000 0.00266 0.00207 2.15682 A20 1.58722 0.00021 0.00000 0.01174 0.01065 1.59787 A21 2.00176 0.00053 0.00000 0.05646 0.05546 2.05722 A22 2.02525 -0.00050 0.00000 -0.00631 -0.00658 2.01866 A23 2.10646 0.00033 0.00000 0.00387 0.00380 2.11026 A24 2.14973 0.00018 0.00000 0.00380 0.00386 2.15360 A25 1.52712 -0.00088 0.00000 -0.01223 -0.01187 1.51525 A26 2.11961 0.00086 0.00000 0.02840 0.02810 2.14771 A27 2.15432 0.00003 0.00000 -0.00080 -0.00080 2.15352 A28 2.15811 -0.00011 0.00000 0.00035 0.00035 2.15845 A29 1.97066 0.00008 0.00000 0.00046 0.00046 1.97112 A30 2.15531 0.00020 0.00000 -0.00172 -0.00173 2.15358 A31 2.15407 -0.00007 0.00000 0.00117 0.00116 2.15523 A32 1.97373 -0.00013 0.00000 0.00064 0.00063 1.97436 A33 1.84790 0.00023 0.00000 -0.04213 -0.04339 1.80451 A34 1.69708 -0.00035 0.00000 -0.01983 -0.01997 1.67711 A35 1.56938 0.00079 0.00000 -0.06038 -0.05957 1.50980 A36 1.48258 -0.00026 0.00000 -0.00248 -0.00390 1.47868 A37 2.28676 0.00040 0.00000 -0.01056 -0.01296 2.27380 A38 2.06734 0.00032 0.00000 0.02435 0.02306 2.09040 A39 1.66204 0.00096 0.00000 -0.00660 -0.00505 1.65699 D1 0.05632 -0.00020 0.00000 0.00544 0.00535 0.06167 D2 3.08680 -0.00020 0.00000 -0.00830 -0.00831 3.07849 D3 2.82336 0.00060 0.00000 -0.04841 -0.04867 2.77469 D4 -0.42935 0.00060 0.00000 -0.06216 -0.06233 -0.49168 D5 -1.92178 0.00033 0.00000 -0.00105 -0.00115 -1.92294 D6 1.10869 0.00032 0.00000 -0.01480 -0.01481 1.09388 D7 -3.02865 0.00017 0.00000 -0.00902 -0.00913 -3.03778 D8 0.17448 0.00012 0.00000 -0.03298 -0.03288 0.14160 D9 0.47303 -0.00063 0.00000 0.04278 0.04292 0.51596 D10 -2.60702 -0.00068 0.00000 0.01881 0.01918 -2.58785 D11 0.86352 -0.00009 0.00000 0.06855 0.06811 0.93164 D12 -3.03933 0.00029 0.00000 0.02530 0.02528 -3.01405 D13 3.05081 -0.00010 0.00000 0.06231 0.06125 3.11206 D14 -0.85205 0.00028 0.00000 0.01906 0.01842 -0.83363 D15 -3.00591 -0.00018 0.00000 0.01582 0.01577 -2.99015 D16 0.01318 -0.00025 0.00000 -0.00646 -0.00679 0.00639 D17 0.02688 -0.00019 0.00000 0.00139 0.00130 0.02819 D18 3.04598 -0.00026 0.00000 -0.02088 -0.02126 3.02472 D19 -2.93952 0.00020 0.00000 0.02710 0.02741 -2.91211 D20 0.34833 0.00017 0.00000 0.09349 0.09368 0.44202 D21 -1.10890 -0.00091 0.00000 -0.02876 -0.02930 -1.13819 D22 0.07733 0.00012 0.00000 0.00567 0.00594 0.08326 D23 -2.91800 0.00010 0.00000 0.07206 0.07221 -2.84579 D24 1.90795 -0.00099 0.00000 -0.05019 -0.05077 1.85718 D25 -0.27910 0.00020 0.00000 -0.10653 -0.10632 -0.38542 D26 2.89489 -0.00024 0.00000 -0.07692 -0.07704 2.81785 D27 3.00296 0.00015 0.00000 -0.04197 -0.04128 2.96167 D28 -0.10624 -0.00028 0.00000 -0.01236 -0.01201 -0.11825 D29 1.09789 0.00023 0.00000 0.05397 0.05599 1.15389 D30 -3.04272 -0.00010 0.00000 0.03879 0.04087 -3.00184 D31 -0.12205 0.00000 0.00000 0.03727 0.03692 -0.08513 D32 2.95633 0.00006 0.00000 0.06188 0.06131 3.01764 D33 -1.11848 0.00054 0.00000 0.09002 0.08945 -1.02902 D34 2.98621 0.00046 0.00000 0.00683 0.00693 2.99315 D35 -0.21860 0.00051 0.00000 0.03144 0.03132 -0.18728 D36 1.98979 0.00099 0.00000 0.05958 0.05946 2.04925 D37 0.87832 -0.00030 0.00000 -0.07499 -0.07381 0.80451 D38 -2.32649 -0.00025 0.00000 -0.05038 -0.04942 -2.37591 D39 -0.11811 0.00023 0.00000 -0.02224 -0.02128 -0.13938 D40 3.09532 0.00043 0.00000 -0.02026 -0.02016 3.07516 D41 -0.03241 0.00025 0.00000 -0.02831 -0.02821 -0.06062 D42 -0.01126 -0.00004 0.00000 0.01191 0.01185 0.00060 D43 -3.13898 -0.00022 0.00000 0.00386 0.00380 -3.13518 D44 1.89109 0.00058 0.00000 0.07858 0.07853 1.96962 D45 -1.23664 0.00040 0.00000 0.07053 0.07048 -1.16615 D46 0.20887 0.00006 0.00000 0.04403 0.04327 0.25214 D47 -2.02360 -0.00006 0.00000 0.01255 0.01023 -2.01337 D48 -0.05826 -0.00008 0.00000 0.01952 0.01967 -0.03858 D49 3.09950 -0.00009 0.00000 0.01877 0.01892 3.11842 D50 -3.13379 -0.00011 0.00000 -0.00584 -0.00559 -3.13938 D51 0.02397 -0.00012 0.00000 -0.00659 -0.00634 0.01763 D52 1.23323 0.00026 0.00000 -0.01699 -0.01740 1.21583 D53 -1.89219 0.00025 0.00000 -0.01775 -0.01815 -1.91035 D54 -2.09592 -0.00039 0.00000 0.04348 0.04312 -2.05280 D55 0.19441 -0.00006 0.00000 0.04021 0.03925 0.23366 D56 0.13752 -0.00046 0.00000 0.05112 0.05110 0.18861 D57 2.42784 -0.00013 0.00000 0.04785 0.04723 2.47507 D58 -0.14023 0.00003 0.00000 -0.04065 -0.04241 -0.18265 D59 -0.69658 0.00065 0.00000 -0.01411 -0.01206 -0.70864 D60 0.43474 -0.00053 0.00000 -0.04857 -0.05134 0.38341 D61 -0.12161 0.00009 0.00000 -0.02203 -0.02098 -0.14259 D62 1.92663 0.00024 0.00000 -0.12968 -0.13162 1.79501 D63 1.37028 0.00086 0.00000 -0.10314 -0.10126 1.26902 Item Value Threshold Converged? Maximum Force 0.010324 0.000450 NO RMS Force 0.001594 0.000300 NO Maximum Displacement 0.211321 0.001800 NO RMS Displacement 0.042954 0.001200 NO Predicted change in Energy=-8.473948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253112 0.015894 1.437053 2 1 0 -0.935910 0.473900 2.155724 3 6 0 0.030171 -1.338501 1.513700 4 1 0 -0.466949 -1.968451 2.251786 5 6 0 0.853871 -1.936648 0.533868 6 1 0 0.966665 -3.016113 0.503850 7 6 0 1.364155 -1.141492 -0.478925 8 1 0 1.820417 -1.589847 -1.362781 9 6 0 1.551955 0.320828 -0.282637 10 6 0 0.721370 0.925125 0.791922 11 6 0 0.855464 2.194525 1.202606 12 1 0 0.253396 2.632856 1.984571 13 1 0 1.565159 2.889010 0.778674 14 6 0 2.362243 1.030109 -1.080644 15 1 0 2.479309 2.103203 -1.008059 16 1 0 2.961199 0.589924 -1.865281 17 16 0 -1.365370 0.066834 -0.539575 18 8 0 -1.733082 1.439111 -0.676681 19 8 0 -0.392664 -0.730280 -1.285547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092003 0.000000 3 C 1.385824 2.151814 0.000000 4 H 2.155722 2.488821 1.090292 0.000000 5 C 2.419416 3.412400 1.412916 2.167214 0.000000 6 H 3.398792 4.304494 2.170530 2.491611 1.085757 7 C 2.761534 3.852424 2.406009 3.390219 1.385068 8 H 3.836274 4.923034 3.397395 4.294237 2.156794 9 C 2.511690 3.486905 2.880282 3.967375 2.500039 10 C 1.480713 2.193202 2.474413 3.451968 2.876437 11 C 2.455675 2.660452 3.641450 4.492206 4.184949 12 H 2.721179 2.470796 4.005399 4.665010 4.831715 13 H 3.463289 3.739568 4.557224 5.467581 4.883936 14 C 3.769285 4.654165 4.216573 5.301016 3.699118 15 H 4.219190 4.932329 4.919641 5.990441 4.619522 16 H 4.643999 5.600840 4.871063 5.936979 4.071893 17 S 2.268650 2.759488 2.852795 3.569487 3.176672 18 O 2.946817 3.096713 3.952462 4.668028 4.421934 19 O 2.826447 3.686124 2.895600 3.748507 2.513850 6 7 8 9 10 6 H 0.000000 7 C 2.153613 0.000000 8 H 2.499487 1.091054 0.000000 9 C 3.477973 1.487338 2.211212 0.000000 10 C 3.959357 2.509807 3.489374 1.486514 0.000000 11 C 5.258457 3.770321 4.672667 2.490339 1.340902 12 H 5.883208 4.642014 5.611732 3.488834 2.134890 13 H 5.941733 4.226926 4.971030 2.778869 2.137522 14 C 4.564007 2.464567 2.690231 1.340321 2.491985 15 H 5.548095 3.471541 3.768101 2.136138 2.778156 16 H 4.753362 2.733191 2.511034 2.136152 3.491407 17 S 4.003959 2.985638 3.683952 2.939611 2.619929 18 O 5.341471 4.036273 4.719394 3.492463 2.906082 19 O 3.205425 1.976398 2.375405 2.427385 2.880506 11 12 13 14 15 11 C 0.000000 12 H 1.079856 0.000000 13 H 1.079673 1.800146 0.000000 14 C 2.973126 4.051120 2.747348 0.000000 15 H 2.744495 3.767102 2.155360 1.081899 0.000000 16 H 4.052258 5.130997 3.771634 1.080818 1.804734 17 S 3.534736 3.946667 4.276734 3.887897 4.375823 18 O 3.286782 3.528935 3.885699 4.135475 4.277273 19 O 4.037723 4.735161 4.603622 3.275739 4.043990 16 17 18 19 16 H 0.000000 17 S 4.555252 0.000000 18 O 4.916316 1.427289 0.000000 19 O 3.650675 1.462197 2.621773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353203 -0.155294 1.438971 2 1 0 -1.033139 0.237495 2.197834 3 6 0 0.019448 -1.489842 1.463892 4 1 0 -0.404675 -2.170667 2.202360 5 6 0 0.837874 -2.006149 0.434359 6 1 0 1.018393 -3.074723 0.367779 7 6 0 1.252947 -1.152248 -0.574095 8 1 0 1.699441 -1.545759 -1.488529 9 6 0 1.354549 0.313381 -0.342185 10 6 0 0.532851 0.832813 0.782416 11 6 0 0.602321 2.096701 1.224887 12 1 0 0.006805 2.473432 2.043131 13 1 0 1.247473 2.847308 0.793538 14 6 0 2.083297 1.095435 -1.150751 15 1 0 2.134161 2.171533 -1.051100 16 1 0 2.675717 0.716723 -1.971594 17 16 0 -1.548669 -0.123790 -0.488888 18 8 0 -2.009193 1.224709 -0.570262 19 8 0 -0.559054 -0.835143 -1.296761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664915 1.1566545 0.9792773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2346516413 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975412 0.038497 -0.002707 0.216984 Ang= 25.46 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) = 0.111834678398E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002923800 -0.000090587 0.005021743 2 1 -0.000546060 0.000048974 -0.000555822 3 6 -0.001189658 0.000317404 -0.000244268 4 1 -0.000272804 -0.000101247 -0.000335761 5 6 0.001120104 -0.000803993 0.000581323 6 1 -0.000076950 -0.000034511 0.000144939 7 6 0.000786769 0.002328080 0.000092904 8 1 0.000346723 0.000555488 -0.000115287 9 6 -0.000348923 -0.000652351 -0.001278301 10 6 0.004550481 0.001858583 0.004061611 11 6 0.000497875 0.000990769 -0.000108405 12 1 -0.000115014 0.000033974 0.000097670 13 1 0.000168005 0.000048453 -0.000038018 14 6 0.001655149 -0.000468262 0.000434917 15 1 0.000653406 -0.000293506 0.000473850 16 1 -0.000432371 0.000102383 -0.000169380 17 16 -0.007045288 -0.001032411 -0.002532740 18 8 -0.001550431 0.000668235 -0.000803957 19 8 -0.001124813 -0.003475476 -0.004727017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045288 RMS 0.001823167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005463949 RMS 0.000875058 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01435 0.00771 0.00981 0.01022 0.01037 Eigenvalues --- 0.01159 0.01612 0.01734 0.02023 0.02235 Eigenvalues --- 0.02267 0.02403 0.02718 0.02925 0.03011 Eigenvalues --- 0.03262 0.03475 0.05804 0.06990 0.07442 Eigenvalues --- 0.07692 0.08443 0.08663 0.09067 0.10023 Eigenvalues --- 0.10582 0.10697 0.11081 0.11526 0.12448 Eigenvalues --- 0.13558 0.14121 0.15998 0.25527 0.25865 Eigenvalues --- 0.26402 0.26841 0.26944 0.27708 0.27839 Eigenvalues --- 0.27982 0.28254 0.32177 0.33386 0.34027 Eigenvalues --- 0.46938 0.52059 0.62269 0.70227 0.76346 Eigenvalues --- 0.76488 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D33 1 0.64144 0.29320 0.20953 -0.18225 -0.16796 D62 D23 D63 D4 D37 1 0.16417 -0.16154 0.15881 0.14220 0.13900 RFO step: Lambda0=3.678128364D-04 Lambda=-2.23305346D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03802777 RMS(Int)= 0.00097401 Iteration 2 RMS(Cart)= 0.00093168 RMS(Int)= 0.00043483 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00043483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00000 0.00000 -0.00193 -0.00193 2.06166 R2 2.61883 -0.00007 0.00000 0.00482 0.00484 2.62367 R3 2.79814 0.00083 0.00000 -0.00559 -0.00567 2.79247 R4 4.28713 0.00362 0.00000 0.06425 0.06449 4.35162 R5 2.06035 -0.00004 0.00000 0.00041 0.00041 2.06076 R6 2.67002 0.00081 0.00000 -0.00795 -0.00805 2.66197 R7 2.05178 0.00002 0.00000 -0.00151 -0.00151 2.05027 R8 2.61740 0.00094 0.00000 0.01277 0.01265 2.63005 R9 2.06179 0.00001 0.00000 0.00098 0.00098 2.06277 R10 2.81066 -0.00198 0.00000 -0.00024 0.00080 2.81146 R11 3.73485 0.00120 0.00000 -0.09346 -0.09281 3.64204 R12 2.80910 0.00164 0.00000 -0.00141 -0.00111 2.80800 R13 2.53284 0.00035 0.00000 -0.00033 -0.00033 2.53251 R14 4.58709 0.00294 0.00000 0.10512 0.10402 4.69111 R15 2.53394 0.00106 0.00000 0.00009 0.00009 2.53403 R16 4.95095 0.00546 0.00000 0.13746 0.13737 5.08832 R17 2.04063 0.00015 0.00000 0.00000 0.00000 2.04064 R18 2.04029 0.00016 0.00000 -0.00012 -0.00012 2.04017 R19 2.04449 -0.00019 0.00000 -0.00007 -0.00007 2.04442 R20 2.04245 -0.00016 0.00000 -0.00023 -0.00023 2.04222 R21 2.69719 0.00112 0.00000 0.00108 0.00108 2.69827 R22 2.76315 0.00334 0.00000 0.01936 0.01906 2.78221 A1 2.09592 0.00026 0.00000 0.00018 -0.00021 2.09571 A2 2.02717 0.00047 0.00000 0.00280 0.00322 2.03039 A3 1.83116 -0.00031 0.00000 -0.00959 -0.00995 1.82121 A4 2.08253 -0.00059 0.00000 0.00148 0.00131 2.08384 A5 1.74198 -0.00084 0.00000 -0.03359 -0.03339 1.70859 A6 2.10472 -0.00005 0.00000 -0.00135 -0.00129 2.10343 A7 2.08812 0.00030 0.00000 -0.00102 -0.00109 2.08703 A8 2.08366 -0.00022 0.00000 0.00199 0.00201 2.08566 A9 2.09512 -0.00015 0.00000 0.00685 0.00693 2.10205 A10 2.07012 0.00006 0.00000 -0.00960 -0.00986 2.06026 A11 2.10863 0.00009 0.00000 0.00040 0.00041 2.10904 A12 2.10657 0.00043 0.00000 0.00385 0.00336 2.10993 A13 2.11116 -0.00020 0.00000 -0.01287 -0.01413 2.09703 A14 1.66131 -0.00048 0.00000 -0.00023 -0.00066 1.66065 A15 2.04669 -0.00034 0.00000 -0.00238 -0.00242 2.04427 A16 1.69774 -0.00038 0.00000 -0.02277 -0.02272 1.67502 A17 2.00924 0.00042 0.00000 -0.00065 -0.00131 2.00793 A18 2.11536 -0.00036 0.00000 -0.00112 0.00066 2.11602 A19 2.15682 -0.00003 0.00000 0.00278 0.00151 2.15833 A20 1.59787 0.00061 0.00000 0.01401 0.01350 1.61138 A21 2.05722 0.00031 0.00000 0.05323 0.05249 2.10971 A22 2.01866 -0.00007 0.00000 -0.00590 -0.00602 2.01264 A23 2.11026 0.00026 0.00000 0.00484 0.00484 2.11510 A24 2.15360 -0.00019 0.00000 0.00166 0.00164 2.15524 A25 1.51525 -0.00022 0.00000 -0.01074 -0.01048 1.50477 A26 2.14771 0.00053 0.00000 0.01215 0.01205 2.15975 A27 2.15352 -0.00002 0.00000 -0.00108 -0.00108 2.15244 A28 2.15845 -0.00003 0.00000 0.00020 0.00020 2.15865 A29 1.97112 0.00005 0.00000 0.00092 0.00092 1.97205 A30 2.15358 0.00012 0.00000 -0.00057 -0.00057 2.15301 A31 2.15523 -0.00008 0.00000 0.00070 0.00070 2.15593 A32 1.97436 -0.00003 0.00000 -0.00011 -0.00011 1.97425 A33 1.80451 0.00056 0.00000 -0.02024 -0.02043 1.78408 A34 1.67711 -0.00032 0.00000 -0.01037 -0.01054 1.66658 A35 1.50980 0.00114 0.00000 -0.02013 -0.01983 1.48998 A36 1.47868 -0.00052 0.00000 -0.00175 -0.00238 1.47630 A37 2.27380 -0.00003 0.00000 -0.00957 -0.01007 2.26373 A38 2.09040 -0.00041 0.00000 0.00071 0.00005 2.09045 A39 1.65699 0.00020 0.00000 -0.00490 -0.00399 1.65300 D1 0.06167 -0.00031 0.00000 -0.01756 -0.01757 0.04410 D2 3.07849 -0.00006 0.00000 -0.02099 -0.02086 3.05763 D3 2.77469 0.00015 0.00000 -0.00518 -0.00529 2.76941 D4 -0.49168 0.00039 0.00000 -0.00861 -0.00857 -0.50025 D5 -1.92294 0.00055 0.00000 0.01803 0.01787 -1.90507 D6 1.09388 0.00080 0.00000 0.01460 0.01458 1.10846 D7 -3.03778 0.00039 0.00000 0.01569 0.01563 -3.02215 D8 0.14160 0.00032 0.00000 -0.00113 -0.00119 0.14041 D9 0.51596 -0.00001 0.00000 0.00440 0.00459 0.52055 D10 -2.58785 -0.00008 0.00000 -0.01243 -0.01223 -2.60007 D11 0.93164 -0.00013 0.00000 0.03631 0.03586 0.96750 D12 -3.01405 -0.00008 0.00000 0.01370 0.01341 -3.00064 D13 3.11206 -0.00034 0.00000 0.01773 0.01784 3.12990 D14 -0.83363 -0.00030 0.00000 -0.00488 -0.00461 -0.83824 D15 -2.99015 -0.00044 0.00000 -0.01181 -0.01205 -3.00220 D16 0.00639 -0.00044 0.00000 -0.02999 -0.03031 -0.02393 D17 0.02819 -0.00018 0.00000 -0.01544 -0.01554 0.01264 D18 3.02472 -0.00018 0.00000 -0.03362 -0.03380 2.99092 D19 -2.91211 -0.00017 0.00000 0.00498 0.00498 -2.90712 D20 0.44202 0.00048 0.00000 0.06902 0.06899 0.51101 D21 -1.13819 -0.00083 0.00000 -0.02127 -0.02160 -1.15979 D22 0.08326 -0.00019 0.00000 -0.01280 -0.01280 0.07047 D23 -2.84579 0.00045 0.00000 0.05124 0.05121 -2.79458 D24 1.85718 -0.00085 0.00000 -0.03905 -0.03938 1.81780 D25 -0.38542 -0.00005 0.00000 -0.07093 -0.07086 -0.45628 D26 2.81785 -0.00071 0.00000 -0.08863 -0.08837 2.72948 D27 2.96167 0.00048 0.00000 -0.00980 -0.00996 2.95172 D28 -0.11825 -0.00018 0.00000 -0.02750 -0.02746 -0.14571 D29 1.15389 0.00023 0.00000 0.03116 0.03199 1.18588 D30 -3.00184 0.00050 0.00000 0.03081 0.03124 -2.97060 D31 -0.08513 -0.00017 0.00000 0.03345 0.03343 -0.05170 D32 3.01764 -0.00009 0.00000 0.05081 0.05075 3.06838 D33 -1.02902 0.00034 0.00000 0.05855 0.05856 -0.97047 D34 2.99315 0.00049 0.00000 0.05147 0.05137 3.04452 D35 -0.18728 0.00058 0.00000 0.06883 0.06870 -0.11858 D36 2.04925 0.00101 0.00000 0.07657 0.07651 2.12576 D37 0.80451 -0.00040 0.00000 -0.03092 -0.03070 0.77382 D38 -2.37591 -0.00032 0.00000 -0.01356 -0.01338 -2.38929 D39 -0.13938 0.00011 0.00000 -0.00582 -0.00557 -0.14495 D40 3.07516 0.00058 0.00000 0.04121 0.04078 3.11594 D41 -0.06062 0.00036 0.00000 0.03477 0.03434 -0.02627 D42 0.00060 -0.00016 0.00000 0.02211 0.02182 0.02242 D43 -3.13518 -0.00038 0.00000 0.01567 0.01539 -3.11979 D44 1.96962 0.00100 0.00000 0.09528 0.09599 2.06561 D45 -1.16615 0.00078 0.00000 0.08884 0.08956 -1.07660 D46 0.25214 -0.00023 0.00000 0.01578 0.01553 0.26767 D47 -2.01337 -0.00077 0.00000 -0.02293 -0.02485 -2.03822 D48 -0.03858 0.00004 0.00000 0.01029 0.01042 -0.02816 D49 3.11842 0.00001 0.00000 0.00668 0.00681 3.12524 D50 -3.13938 -0.00004 0.00000 -0.00772 -0.00765 3.13616 D51 0.01763 -0.00007 0.00000 -0.01133 -0.01125 0.00637 D52 1.21583 -0.00004 0.00000 -0.00442 -0.00463 1.21120 D53 -1.91035 -0.00007 0.00000 -0.00803 -0.00824 -1.91858 D54 -2.05280 -0.00017 0.00000 0.01953 0.01946 -2.03333 D55 0.23366 -0.00031 0.00000 0.01361 0.01328 0.24694 D56 0.18861 -0.00034 0.00000 0.01860 0.01861 0.20723 D57 2.47507 -0.00048 0.00000 0.01269 0.01243 2.48750 D58 -0.18265 -0.00007 0.00000 -0.01517 -0.01597 -0.19862 D59 -0.70864 0.00081 0.00000 0.01208 0.01232 -0.69632 D60 0.38341 -0.00068 0.00000 -0.03196 -0.03273 0.35068 D61 -0.14259 0.00020 0.00000 -0.00470 -0.00443 -0.14702 D62 1.79501 0.00040 0.00000 -0.05808 -0.05868 1.73633 D63 1.26902 0.00127 0.00000 -0.03082 -0.03039 1.23863 Item Value Threshold Converged? Maximum Force 0.005464 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.183327 0.001800 NO RMS Displacement 0.038095 0.001200 NO Predicted change in Energy=-1.047343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239812 0.029248 1.441785 2 1 0 -0.927629 0.482704 2.156996 3 6 0 0.042602 -1.328258 1.512726 4 1 0 -0.449657 -1.958270 2.254331 5 6 0 0.850999 -1.922882 0.524178 6 1 0 0.975605 -3.000145 0.490821 7 6 0 1.315359 -1.118518 -0.512341 8 1 0 1.755298 -1.558548 -1.409201 9 6 0 1.547727 0.333291 -0.284991 10 6 0 0.730207 0.939207 0.797835 11 6 0 0.860783 2.211896 1.199531 12 1 0 0.261881 2.650989 1.983500 13 1 0 1.565663 2.906582 0.768119 14 6 0 2.398760 1.029311 -1.051340 15 1 0 2.576321 2.089734 -0.931356 16 1 0 2.977816 0.589988 -1.851088 17 16 0 -1.411580 0.005387 -0.540432 18 8 0 -1.767342 1.379236 -0.697780 19 8 0 -0.424714 -0.800961 -1.277669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090982 0.000000 3 C 1.388385 2.153140 0.000000 4 H 2.157427 2.489233 1.090509 0.000000 5 C 2.417164 3.408292 1.408656 2.164806 0.000000 6 H 3.399823 4.304495 2.170252 2.495365 1.084958 7 C 2.748551 3.836700 2.401000 3.387468 1.391763 8 H 3.824876 4.907399 3.394704 4.294539 2.165282 9 C 2.503896 3.480375 2.873662 3.960927 2.496097 10 C 1.477712 2.191833 2.474927 3.450917 2.877678 11 C 2.456410 2.665570 3.646944 4.496681 4.189581 12 H 2.723725 2.479213 4.012994 4.671713 4.837043 13 H 3.463037 3.744419 4.561582 5.471483 4.888147 14 C 3.765350 4.653714 4.205240 5.288343 3.686904 15 H 4.219954 4.939446 4.906724 5.974235 4.603956 16 H 4.637949 5.597209 4.859053 5.924158 4.059527 17 S 2.302779 2.781753 2.847579 3.548512 3.157669 18 O 2.955259 3.107834 3.936084 4.646525 4.387809 19 O 2.849363 3.701033 2.877974 3.716855 2.476449 6 7 8 9 10 6 H 0.000000 7 C 2.159233 0.000000 8 H 2.509223 1.091572 0.000000 9 C 3.470015 1.487761 2.210427 0.000000 10 C 3.958910 2.508624 3.487205 1.485929 0.000000 11 C 5.261258 3.772109 4.671391 2.490955 1.340951 12 H 5.888362 4.642007 5.609003 3.488721 2.134322 13 H 5.942600 4.231272 4.971325 2.780502 2.137624 14 C 4.543142 2.465247 2.690561 1.340146 2.492315 15 H 5.521934 3.472533 3.769931 2.135624 2.778840 16 H 4.731008 2.734044 2.511180 2.136284 3.491489 17 S 3.974337 2.949601 3.637274 2.988355 2.692624 18 O 5.302406 3.971928 4.641733 3.500583 2.944188 19 O 3.150375 1.927284 2.311642 2.482431 2.944443 11 12 13 14 15 11 C 0.000000 12 H 1.079858 0.000000 13 H 1.079612 1.800647 0.000000 14 C 2.971583 4.050475 2.743835 0.000000 15 H 2.738371 3.764044 2.139366 1.081861 0.000000 16 H 4.051998 5.131091 3.771078 1.080697 1.804534 17 S 3.613832 4.021183 4.358121 3.978459 4.516711 18 O 3.346663 3.595048 3.948490 4.195695 4.407582 19 O 4.106864 4.798187 4.678967 3.372406 4.181180 16 17 18 19 16 H 0.000000 17 S 4.618049 0.000000 18 O 4.946671 1.427861 0.000000 19 O 3.720317 1.472284 2.625296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300751 0.037514 1.456459 2 1 0 -0.815090 0.640906 2.205868 3 6 0 -0.335988 -1.348195 1.535084 4 1 0 -0.909457 -1.843963 2.319021 5 6 0 0.244262 -2.117902 0.507868 6 1 0 0.113676 -3.194776 0.487260 7 6 0 0.811094 -1.447161 -0.571860 8 1 0 1.075710 -1.980618 -1.486699 9 6 0 1.387890 -0.088135 -0.388045 10 6 0 0.807761 0.695022 0.733605 11 6 0 1.256088 1.904101 1.101411 12 1 0 0.829359 2.473134 1.913937 13 1 0 2.071812 2.414560 0.611935 14 6 0 2.323159 0.388452 -1.221189 15 1 0 2.748956 1.379116 -1.133407 16 1 0 2.729509 -0.176256 -2.048166 17 16 0 -1.577282 0.279012 -0.444839 18 8 0 -1.615280 1.697327 -0.605235 19 8 0 -0.855853 -0.737136 -1.228805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682507 1.1403294 0.9652652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6464632992 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989113 0.026294 -0.015914 0.143913 Ang= 16.92 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) = 0.997741012151E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001076115 -0.000538704 0.001637028 2 1 -0.000197239 0.000230238 -0.000248291 3 6 -0.000245309 -0.000501169 -0.000062291 4 1 0.000025391 0.000038080 -0.000106939 5 6 0.000037648 -0.000944955 0.000732720 6 1 0.000066074 0.000014331 0.000138596 7 6 -0.000308850 0.001269346 -0.001425239 8 1 0.000339536 -0.000044829 0.000061718 9 6 -0.001517091 0.000362152 -0.001892479 10 6 0.002097087 0.001247459 0.001805840 11 6 0.000500164 0.000806549 0.000042588 12 1 -0.000033936 0.000011233 0.000037962 13 1 0.000005405 0.000038677 -0.000014769 14 6 0.001300233 -0.000994174 0.000360717 15 1 0.000194097 -0.000088568 0.000124654 16 1 -0.000109158 0.000002680 -0.000056556 17 16 -0.000779575 -0.001033936 0.001292213 18 8 -0.001444831 0.000560717 -0.000885424 19 8 0.001146468 -0.000435126 -0.001542049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097087 RMS 0.000830979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672938 RMS 0.000437345 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01448 0.00745 0.00981 0.01002 0.01026 Eigenvalues --- 0.01147 0.01595 0.01668 0.01977 0.02228 Eigenvalues --- 0.02287 0.02411 0.02701 0.02901 0.03011 Eigenvalues --- 0.03258 0.03460 0.05749 0.06928 0.07358 Eigenvalues --- 0.07637 0.08441 0.08661 0.08999 0.10013 Eigenvalues --- 0.10571 0.10685 0.11081 0.11488 0.12393 Eigenvalues --- 0.13435 0.14064 0.15884 0.25417 0.25848 Eigenvalues --- 0.26230 0.26837 0.26941 0.27684 0.27827 Eigenvalues --- 0.27976 0.28226 0.31988 0.33126 0.33903 Eigenvalues --- 0.46861 0.52027 0.62178 0.70123 0.76329 Eigenvalues --- 0.76459 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D33 1 0.64589 0.28772 0.21227 -0.18619 -0.17173 D23 D62 D26 D4 D63 1 -0.16736 0.15205 0.14532 0.14267 0.13761 RFO step: Lambda0=7.130187762D-06 Lambda=-3.71705344D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01981123 RMS(Int)= 0.00018615 Iteration 2 RMS(Cart)= 0.00023867 RMS(Int)= 0.00006816 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06166 0.00006 0.00000 -0.00134 -0.00134 2.06032 R2 2.62367 0.00066 0.00000 -0.00218 -0.00216 2.62150 R3 2.79247 0.00167 0.00000 0.00261 0.00256 2.79504 R4 4.35162 0.00038 0.00000 0.04038 0.04041 4.39204 R5 2.06076 -0.00011 0.00000 -0.00022 -0.00022 2.06055 R6 2.66197 0.00045 0.00000 0.00361 0.00360 2.66557 R7 2.05027 -0.00001 0.00000 -0.00062 -0.00062 2.04966 R8 2.63005 0.00131 0.00000 0.00181 0.00179 2.63184 R9 2.06277 0.00010 0.00000 0.00015 0.00015 2.06292 R10 2.81146 -0.00058 0.00000 0.00012 0.00012 2.81158 R11 3.64204 -0.00042 0.00000 0.01101 0.01112 3.65316 R12 2.80800 0.00152 0.00000 0.00119 0.00122 2.80922 R13 2.53251 0.00007 0.00000 -0.00067 -0.00067 2.53184 R14 4.69111 0.00026 0.00000 0.03909 0.03906 4.73018 R15 2.53403 0.00088 0.00000 0.00009 0.00009 2.53412 R16 5.08832 0.00167 0.00000 0.04168 0.04164 5.12996 R17 2.04064 0.00005 0.00000 0.00011 0.00011 2.04074 R18 2.04017 0.00003 0.00000 -0.00014 -0.00014 2.04003 R19 2.04442 -0.00004 0.00000 0.00006 0.00006 2.04448 R20 2.04222 -0.00002 0.00000 0.00022 0.00022 2.04244 R21 2.69827 0.00100 0.00000 -0.00132 -0.00132 2.69695 R22 2.78221 0.00133 0.00000 -0.00248 -0.00252 2.77969 A1 2.09571 0.00023 0.00000 0.00512 0.00496 2.10067 A2 2.03039 0.00025 0.00000 0.00153 0.00152 2.03191 A3 1.82121 0.00004 0.00000 -0.00974 -0.00974 1.81147 A4 2.08384 -0.00045 0.00000 0.00181 0.00173 2.08557 A5 1.70859 -0.00038 0.00000 -0.01348 -0.01340 1.69519 A6 2.10343 -0.00009 0.00000 -0.00024 -0.00024 2.10318 A7 2.08703 0.00024 0.00000 0.00236 0.00238 2.08941 A8 2.08566 -0.00014 0.00000 -0.00205 -0.00206 2.08360 A9 2.10205 -0.00012 0.00000 -0.00057 -0.00055 2.10149 A10 2.06026 0.00009 0.00000 -0.00105 -0.00108 2.05918 A11 2.10904 0.00003 0.00000 0.00152 0.00154 2.11058 A12 2.10993 0.00004 0.00000 0.00124 0.00119 2.11112 A13 2.09703 -0.00003 0.00000 -0.00608 -0.00611 2.09093 A14 1.66065 -0.00038 0.00000 0.00348 0.00349 1.66414 A15 2.04427 -0.00008 0.00000 0.00033 0.00025 2.04453 A16 1.67502 0.00022 0.00000 -0.00054 -0.00052 1.67450 A17 2.00793 0.00021 0.00000 0.00411 0.00404 2.01197 A18 2.11602 -0.00064 0.00000 -0.00682 -0.00670 2.10932 A19 2.15833 0.00045 0.00000 0.00378 0.00341 2.16174 A20 1.61138 0.00017 0.00000 0.00324 0.00316 1.61454 A21 2.10971 0.00019 0.00000 0.02173 0.02169 2.13140 A22 2.01264 -0.00015 0.00000 -0.00201 -0.00200 2.01064 A23 2.11510 0.00025 0.00000 0.00117 0.00117 2.11627 A24 2.15524 -0.00010 0.00000 0.00098 0.00095 2.15619 A25 1.50477 -0.00019 0.00000 -0.00212 -0.00209 1.50268 A26 2.15975 0.00047 0.00000 -0.00644 -0.00647 2.15328 A27 2.15244 -0.00003 0.00000 -0.00034 -0.00034 2.15210 A28 2.15865 0.00003 0.00000 0.00046 0.00046 2.15911 A29 1.97205 0.00000 0.00000 -0.00011 -0.00011 1.97194 A30 2.15301 0.00007 0.00000 0.00029 0.00029 2.15330 A31 2.15593 -0.00007 0.00000 -0.00004 -0.00004 2.15589 A32 1.97425 0.00000 0.00000 -0.00025 -0.00025 1.97399 A33 1.78408 0.00068 0.00000 0.00800 0.00800 1.79208 A34 1.66658 0.00008 0.00000 0.00493 0.00487 1.67144 A35 1.48998 0.00081 0.00000 0.01731 0.01729 1.50727 A36 1.47630 -0.00021 0.00000 0.00273 0.00268 1.47898 A37 2.26373 -0.00004 0.00000 0.00606 0.00593 2.26966 A38 2.09045 0.00013 0.00000 -0.00678 -0.00675 2.08370 A39 1.65300 0.00029 0.00000 -0.00056 -0.00054 1.65246 D1 0.04410 -0.00011 0.00000 -0.01377 -0.01380 0.03030 D2 3.05763 -0.00006 0.00000 -0.01326 -0.01328 3.04435 D3 2.76941 0.00006 0.00000 0.00946 0.00949 2.77890 D4 -0.50025 0.00011 0.00000 0.00998 0.01001 -0.49024 D5 -1.90507 0.00001 0.00000 0.00528 0.00526 -1.89981 D6 1.10846 0.00006 0.00000 0.00579 0.00577 1.11424 D7 -3.02215 0.00026 0.00000 0.00916 0.00916 -3.01300 D8 0.14041 0.00015 0.00000 0.00172 0.00172 0.14213 D9 0.52055 0.00009 0.00000 -0.01406 -0.01404 0.50651 D10 -2.60007 -0.00001 0.00000 -0.02151 -0.02148 -2.62155 D11 0.96750 -0.00032 0.00000 -0.01531 -0.01538 0.95211 D12 -3.00064 -0.00011 0.00000 -0.00427 -0.00435 -3.00499 D13 3.12990 -0.00021 0.00000 -0.01846 -0.01843 3.11147 D14 -0.83824 0.00000 0.00000 -0.00742 -0.00739 -0.84563 D15 -3.00220 -0.00011 0.00000 -0.00978 -0.00979 -3.01199 D16 -0.02393 -0.00011 0.00000 -0.01031 -0.01033 -0.03426 D17 0.01264 -0.00006 0.00000 -0.00914 -0.00914 0.00350 D18 2.99092 -0.00006 0.00000 -0.00967 -0.00969 2.98123 D19 -2.90712 -0.00008 0.00000 -0.00660 -0.00657 -2.91369 D20 0.51101 0.00025 0.00000 0.01248 0.01245 0.52346 D21 -1.15979 -0.00004 0.00000 -0.00482 -0.00476 -1.16455 D22 0.07047 -0.00009 0.00000 -0.00733 -0.00733 0.06314 D23 -2.79458 0.00023 0.00000 0.01174 0.01170 -2.78289 D24 1.81780 -0.00006 0.00000 -0.00555 -0.00552 1.81229 D25 -0.45628 0.00005 0.00000 -0.01641 -0.01641 -0.47269 D26 2.72948 -0.00040 0.00000 -0.04254 -0.04241 2.68706 D27 2.95172 0.00034 0.00000 0.00177 0.00171 2.95342 D28 -0.14571 -0.00011 0.00000 -0.02436 -0.02430 -0.17001 D29 1.18588 -0.00005 0.00000 -0.00549 -0.00546 1.18042 D30 -2.97060 -0.00004 0.00000 -0.00370 -0.00371 -2.97432 D31 -0.05170 -0.00018 0.00000 0.01679 0.01678 -0.03492 D32 3.06838 -0.00007 0.00000 0.02442 0.02441 3.09279 D33 -0.97047 0.00033 0.00000 0.01494 0.01491 -0.95556 D34 3.04452 0.00025 0.00000 0.04333 0.04337 3.08789 D35 -0.11858 0.00037 0.00000 0.05096 0.05100 -0.06758 D36 2.12576 0.00077 0.00000 0.04148 0.04150 2.16726 D37 0.77382 -0.00043 0.00000 0.00876 0.00873 0.78255 D38 -2.38929 -0.00031 0.00000 0.01639 0.01636 -2.37292 D39 -0.14495 0.00009 0.00000 0.00691 0.00686 -0.13809 D40 3.11594 0.00015 0.00000 0.02465 0.02447 3.14040 D41 -0.02627 0.00008 0.00000 0.02740 0.02722 0.00095 D42 0.02242 -0.00033 0.00000 -0.00377 -0.00383 0.01859 D43 -3.11979 -0.00040 0.00000 -0.00102 -0.00108 -3.12087 D44 2.06561 0.00059 0.00000 0.02803 0.02827 2.09388 D45 -1.07660 0.00052 0.00000 0.03078 0.03102 -1.04557 D46 0.26767 -0.00020 0.00000 -0.01054 -0.01056 0.25711 D47 -2.03822 -0.00105 0.00000 -0.03116 -0.03136 -2.06958 D48 -0.02816 0.00010 0.00000 0.00586 0.00587 -0.02229 D49 3.12524 0.00011 0.00000 0.00384 0.00386 3.12910 D50 3.13616 -0.00002 0.00000 -0.00217 -0.00217 3.13399 D51 0.00637 -0.00001 0.00000 -0.00419 -0.00418 0.00219 D52 1.21120 -0.00008 0.00000 0.00627 0.00626 1.21746 D53 -1.91858 -0.00007 0.00000 0.00426 0.00424 -1.91434 D54 -2.03333 -0.00009 0.00000 -0.01202 -0.01209 -2.04542 D55 0.24694 -0.00026 0.00000 -0.00971 -0.00972 0.23722 D56 0.20723 -0.00017 0.00000 -0.01533 -0.01536 0.19187 D57 2.48750 -0.00033 0.00000 -0.01301 -0.01299 2.47450 D58 -0.19862 -0.00014 0.00000 0.00841 0.00834 -0.19029 D59 -0.69632 -0.00002 0.00000 0.01262 0.01254 -0.68377 D60 0.35068 -0.00005 0.00000 0.00268 0.00265 0.35332 D61 -0.14702 0.00008 0.00000 0.00690 0.00685 -0.14017 D62 1.73633 0.00085 0.00000 0.02643 0.02644 1.76277 D63 1.23863 0.00098 0.00000 0.03065 0.03065 1.26928 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.100896 0.001800 NO RMS Displacement 0.019819 0.001200 NO Predicted change in Energy=-1.872701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228636 0.031773 1.453668 2 1 0 -0.919458 0.483680 2.165876 3 6 0 0.050552 -1.325806 1.512540 4 1 0 -0.438591 -1.959874 2.252581 5 6 0 0.852333 -1.918645 0.514858 6 1 0 0.979566 -2.995247 0.480688 7 6 0 1.303251 -1.111186 -0.526449 8 1 0 1.741696 -1.547470 -1.425962 9 6 0 1.544622 0.337375 -0.287641 10 6 0 0.733208 0.945327 0.799512 11 6 0 0.855792 2.222331 1.190049 12 1 0 0.259530 2.661984 1.975792 13 1 0 1.551712 2.919644 0.748632 14 6 0 2.423417 1.019757 -1.034040 15 1 0 2.629713 2.072881 -0.896680 16 1 0 2.997129 0.576250 -1.835487 17 16 0 -1.430271 -0.006927 -0.535381 18 8 0 -1.819944 1.356984 -0.692526 19 8 0 -0.447332 -0.802844 -1.286408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090272 0.000000 3 C 1.387240 2.154532 0.000000 4 H 2.156154 2.491928 1.090395 0.000000 5 C 2.419502 3.411197 1.410560 2.165148 0.000000 6 H 3.401366 4.306864 2.171363 2.494549 1.084632 7 C 2.752071 3.838313 2.402664 3.387815 1.392709 8 H 3.829947 4.910052 3.397632 4.295976 2.166916 9 C 2.503996 3.480351 2.870378 3.957678 2.492568 10 C 1.479069 2.193484 2.476384 3.453218 2.880548 11 C 2.458459 2.669580 3.652628 4.505023 4.195661 12 H 2.725606 2.484181 4.020043 4.682473 4.844368 13 H 3.465041 3.748224 4.567372 5.480224 4.894162 14 C 3.768048 4.658503 4.197288 5.279315 3.674452 15 H 4.226159 4.949891 4.899744 5.966192 4.591709 16 H 4.639026 5.599922 4.848652 5.911717 4.043362 17 S 2.324165 2.792564 2.850660 3.545443 3.157206 18 O 2.982381 3.121538 3.944418 4.645787 4.396429 19 O 2.872705 3.714339 2.890586 3.723337 2.485699 6 7 8 9 10 6 H 0.000000 7 C 2.160736 0.000000 8 H 2.512412 1.091652 0.000000 9 C 3.466408 1.487823 2.210714 0.000000 10 C 3.961119 2.512442 3.490533 1.486573 0.000000 11 C 5.267032 3.776098 4.673301 2.492210 1.341001 12 H 5.895596 4.646221 5.611440 3.489756 2.134225 13 H 5.948536 4.234991 4.971928 2.782449 2.137864 14 C 4.527622 2.460353 2.684958 1.339790 2.494846 15 H 5.505092 3.469128 3.765057 2.135493 2.783016 16 H 4.710713 2.725847 2.500801 2.136040 3.493534 17 S 3.971117 2.948154 3.637002 3.004981 2.714659 18 O 5.306185 3.984193 4.653930 3.538903 2.985670 19 O 3.156785 1.933171 2.316417 2.503101 2.966621 11 12 13 14 15 11 C 0.000000 12 H 1.079915 0.000000 13 H 1.079537 1.800568 0.000000 14 C 2.974929 4.054430 2.747246 0.000000 15 H 2.742913 3.770399 2.141529 1.081894 0.000000 16 H 4.055709 5.135230 3.776030 1.080815 1.804510 17 S 3.629433 4.035406 4.371010 4.019160 4.575982 18 O 3.384150 3.625900 3.985838 4.270417 4.511500 19 O 4.121001 4.811095 4.689827 3.409803 4.229644 16 17 18 19 16 H 0.000000 17 S 4.651047 0.000000 18 O 5.011995 1.427162 0.000000 19 O 3.750693 1.470951 2.627093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269528 0.056467 1.468183 2 1 0 -0.793770 0.660447 2.209178 3 6 0 -0.279299 -1.327830 1.557962 4 1 0 -0.833913 -1.826999 2.353069 5 6 0 0.301827 -2.099276 0.529933 6 1 0 0.196200 -3.178749 0.527032 7 6 0 0.833030 -1.429099 -0.569305 8 1 0 1.100472 -1.968096 -1.480162 9 6 0 1.391777 -0.060405 -0.401684 10 6 0 0.811199 0.729788 0.715645 11 6 0 1.229442 1.959488 1.049106 12 1 0 0.800320 2.532941 1.857327 13 1 0 2.021443 2.482832 0.535060 14 6 0 2.335852 0.402808 -1.231860 15 1 0 2.769368 1.390518 -1.148272 16 1 0 2.740999 -0.169945 -2.054035 17 16 0 -1.598835 0.231715 -0.430230 18 8 0 -1.702819 1.643613 -0.610576 19 8 0 -0.865376 -0.771368 -1.217349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2724667 1.1244806 0.9545565 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0271054617 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.007985 -0.005772 -0.011850 Ang= 1.77 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) = 0.971657576059E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219695 -0.000931038 0.000663724 2 1 0.000051663 0.000182421 0.000027244 3 6 -0.000377351 0.000812173 0.000051123 4 1 0.000012220 -0.000027001 -0.000051132 5 6 0.000272990 0.000718600 -0.001521676 6 1 -0.000099212 0.000028146 -0.000019664 7 6 0.000697720 -0.000688044 0.001747665 8 1 -0.000229207 0.000025926 0.000052782 9 6 -0.001407625 -0.000195254 -0.001105501 10 6 0.000232479 -0.000084602 0.000600540 11 6 0.000455431 0.000420564 0.000082398 12 1 -0.000027757 0.000000435 0.000035768 13 1 0.000031600 0.000019943 -0.000047010 14 6 0.000969065 -0.000082761 -0.000076237 15 1 0.000091124 -0.000095058 0.000018397 16 1 0.000004153 0.000017848 0.000070782 17 16 -0.000279851 -0.001038928 0.000146074 18 8 -0.000825590 0.000045578 -0.000432709 19 8 0.000208455 0.000871053 -0.000242567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747665 RMS 0.000548273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417147 RMS 0.000261463 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01551 0.00518 0.00965 0.01007 0.01028 Eigenvalues --- 0.01133 0.01547 0.01695 0.02017 0.02227 Eigenvalues --- 0.02284 0.02418 0.02702 0.02883 0.03023 Eigenvalues --- 0.03262 0.03468 0.05709 0.06902 0.07337 Eigenvalues --- 0.07618 0.08439 0.08660 0.08958 0.10012 Eigenvalues --- 0.10568 0.10683 0.11081 0.11477 0.12385 Eigenvalues --- 0.13409 0.14059 0.15795 0.25387 0.25844 Eigenvalues --- 0.26195 0.26836 0.26941 0.27681 0.27824 Eigenvalues --- 0.27975 0.28219 0.31953 0.33054 0.33865 Eigenvalues --- 0.46855 0.52014 0.62141 0.70049 0.76327 Eigenvalues --- 0.76424 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D62 D20 1 0.62802 0.32692 0.18362 0.16921 -0.16799 D63 R14 D23 D4 D33 1 0.15668 0.15574 -0.15113 0.14839 -0.14559 RFO step: Lambda0=5.074342454D-05 Lambda=-1.44904809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02092667 RMS(Int)= 0.00018959 Iteration 2 RMS(Cart)= 0.00024383 RMS(Int)= 0.00009000 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 0.00006 0.00000 -0.00009 -0.00009 2.06023 R2 2.62150 -0.00073 0.00000 0.00315 0.00316 2.62466 R3 2.79504 0.00025 0.00000 -0.00177 -0.00180 2.79323 R4 4.39204 0.00025 0.00000 -0.00158 -0.00156 4.39047 R5 2.06055 -0.00002 0.00000 0.00031 0.00031 2.06086 R6 2.66557 0.00035 0.00000 -0.00595 -0.00591 2.65967 R7 2.04966 -0.00004 0.00000 -0.00057 -0.00057 2.04909 R8 2.63184 -0.00142 0.00000 0.00462 0.00465 2.63649 R9 2.06292 -0.00015 0.00000 0.00042 0.00042 2.06334 R10 2.81158 -0.00052 0.00000 0.00378 0.00386 2.81544 R11 3.65316 0.00003 0.00000 -0.05939 -0.05927 3.59389 R12 2.80922 0.00047 0.00000 -0.00083 -0.00081 2.80840 R13 2.53184 0.00061 0.00000 0.00031 0.00031 2.53214 R14 4.73018 -0.00006 0.00000 0.00237 0.00226 4.73243 R15 2.53412 0.00048 0.00000 -0.00015 -0.00015 2.53397 R16 5.12996 0.00087 0.00000 0.02253 0.02249 5.15245 R17 2.04074 0.00004 0.00000 0.00003 0.00003 2.04077 R18 2.04003 0.00005 0.00000 0.00001 0.00001 2.04004 R19 2.04448 -0.00007 0.00000 -0.00029 -0.00029 2.04419 R20 2.04244 -0.00006 0.00000 -0.00038 -0.00038 2.04206 R21 2.69695 0.00032 0.00000 0.00032 0.00032 2.69727 R22 2.77969 -0.00012 0.00000 0.00776 0.00768 2.78738 A1 2.10067 0.00015 0.00000 0.00059 0.00063 2.10130 A2 2.03191 0.00012 0.00000 -0.00414 -0.00417 2.02774 A3 1.81147 0.00006 0.00000 0.00601 0.00599 1.81746 A4 2.08557 -0.00025 0.00000 0.00116 0.00113 2.08670 A5 1.69519 -0.00035 0.00000 -0.00952 -0.00950 1.68569 A6 2.10318 0.00000 0.00000 -0.00139 -0.00137 2.10181 A7 2.08941 0.00007 0.00000 -0.00061 -0.00066 2.08876 A8 2.08360 -0.00007 0.00000 0.00168 0.00170 2.08530 A9 2.10149 -0.00014 0.00000 0.00348 0.00349 2.10498 A10 2.05918 0.00022 0.00000 -0.00349 -0.00351 2.05567 A11 2.11058 -0.00007 0.00000 -0.00015 -0.00014 2.11044 A12 2.11112 -0.00005 0.00000 -0.00246 -0.00247 2.10865 A13 2.09093 0.00026 0.00000 -0.00292 -0.00303 2.08789 A14 1.66414 -0.00034 0.00000 0.00108 0.00101 1.66515 A15 2.04453 -0.00014 0.00000 0.00215 0.00220 2.04673 A16 1.67450 0.00003 0.00000 -0.01150 -0.01150 1.66301 A17 2.01197 -0.00014 0.00000 -0.00312 -0.00329 2.00868 A18 2.10932 -0.00016 0.00000 -0.00043 0.00000 2.10932 A19 2.16174 0.00030 0.00000 0.00385 0.00345 2.16519 A20 1.61454 -0.00013 0.00000 -0.00057 -0.00067 1.61386 A21 2.13140 0.00018 0.00000 0.02955 0.02934 2.16074 A22 2.01064 0.00000 0.00000 -0.00119 -0.00118 2.00946 A23 2.11627 0.00019 0.00000 0.00274 0.00272 2.11899 A24 2.15619 -0.00019 0.00000 -0.00150 -0.00150 2.15470 A25 1.50268 0.00000 0.00000 0.00288 0.00292 1.50560 A26 2.15328 0.00029 0.00000 0.00041 0.00038 2.15366 A27 2.15210 -0.00001 0.00000 -0.00023 -0.00023 2.15187 A28 2.15911 -0.00002 0.00000 -0.00018 -0.00018 2.15893 A29 1.97194 0.00003 0.00000 0.00041 0.00041 1.97235 A30 2.15330 0.00006 0.00000 -0.00020 -0.00020 2.15310 A31 2.15589 -0.00003 0.00000 0.00045 0.00045 2.15634 A32 1.97399 -0.00004 0.00000 -0.00025 -0.00025 1.97375 A33 1.79208 0.00039 0.00000 -0.00285 -0.00282 1.78927 A34 1.67144 -0.00020 0.00000 -0.00481 -0.00492 1.66653 A35 1.50727 0.00055 0.00000 0.00252 0.00257 1.50983 A36 1.47898 -0.00032 0.00000 -0.00889 -0.00896 1.47002 A37 2.26966 0.00001 0.00000 -0.00080 -0.00080 2.26885 A38 2.08370 0.00027 0.00000 0.00694 0.00695 2.09065 A39 1.65246 0.00047 0.00000 0.00872 0.00883 1.66129 D1 0.03030 0.00001 0.00000 0.00014 0.00014 0.03044 D2 3.04435 0.00003 0.00000 -0.00266 -0.00265 3.04170 D3 2.77890 0.00011 0.00000 -0.00768 -0.00770 2.77120 D4 -0.49024 0.00013 0.00000 -0.01048 -0.01049 -0.50073 D5 -1.89981 0.00013 0.00000 -0.00095 -0.00096 -1.90076 D6 1.11424 0.00014 0.00000 -0.00375 -0.00374 1.11049 D7 -3.01300 -0.00006 0.00000 -0.01109 -0.01109 -3.02409 D8 0.14213 0.00003 0.00000 -0.01512 -0.01512 0.12701 D9 0.50651 -0.00016 0.00000 -0.00456 -0.00457 0.50194 D10 -2.62155 -0.00007 0.00000 -0.00859 -0.00860 -2.63015 D11 0.95211 -0.00019 0.00000 -0.00847 -0.00844 0.94367 D12 -3.00499 -0.00013 0.00000 -0.01229 -0.01224 -3.01723 D13 3.11147 -0.00015 0.00000 -0.00955 -0.00950 3.10198 D14 -0.84563 -0.00009 0.00000 -0.01337 -0.01330 -0.85892 D15 -3.01199 0.00004 0.00000 0.00591 0.00591 -3.00607 D16 -0.03426 0.00013 0.00000 0.00478 0.00477 -0.02949 D17 0.00350 0.00006 0.00000 0.00292 0.00293 0.00643 D18 2.98123 0.00015 0.00000 0.00180 0.00178 2.98301 D19 -2.91369 0.00003 0.00000 0.00205 0.00209 -2.91161 D20 0.52346 -0.00018 0.00000 0.01441 0.01441 0.53787 D21 -1.16455 -0.00015 0.00000 -0.01139 -0.01137 -1.17592 D22 0.06314 0.00011 0.00000 0.00127 0.00129 0.06443 D23 -2.78289 -0.00009 0.00000 0.01363 0.01362 -2.76927 D24 1.81229 -0.00007 0.00000 -0.01217 -0.01216 1.80012 D25 -0.47269 0.00026 0.00000 -0.02849 -0.02850 -0.50119 D26 2.68706 -0.00007 0.00000 -0.04600 -0.04595 2.64111 D27 2.95342 0.00005 0.00000 -0.01586 -0.01586 2.93756 D28 -0.17001 -0.00028 0.00000 -0.03338 -0.03332 -0.20333 D29 1.18042 -0.00010 0.00000 -0.00558 -0.00552 1.17490 D30 -2.97432 -0.00021 0.00000 -0.00991 -0.00984 -2.98415 D31 -0.03492 -0.00014 0.00000 0.02248 0.02246 -0.01247 D32 3.09279 -0.00023 0.00000 0.02665 0.02661 3.11940 D33 -0.95556 0.00006 0.00000 0.02880 0.02875 -0.92681 D34 3.08789 0.00020 0.00000 0.04053 0.04050 3.12839 D35 -0.06758 0.00011 0.00000 0.04470 0.04465 -0.02292 D36 2.16726 0.00040 0.00000 0.04685 0.04679 2.21405 D37 0.78255 -0.00014 0.00000 -0.00214 -0.00207 0.78048 D38 -2.37292 -0.00023 0.00000 0.00203 0.00208 -2.37084 D39 -0.13809 0.00006 0.00000 0.00418 0.00422 -0.13387 D40 3.14040 0.00018 0.00000 0.00804 0.00791 -3.13487 D41 0.00095 0.00010 0.00000 0.00705 0.00691 0.00786 D42 0.01859 -0.00017 0.00000 -0.01095 -0.01109 0.00749 D43 -3.12087 -0.00025 0.00000 -0.01194 -0.01209 -3.13296 D44 2.09388 0.00016 0.00000 0.02520 0.02548 2.11936 D45 -1.04557 0.00008 0.00000 0.02421 0.02448 -1.02109 D46 0.25711 -0.00005 0.00000 -0.00725 -0.00733 0.24979 D47 -2.06958 -0.00047 0.00000 -0.03119 -0.03158 -2.10116 D48 -0.02229 -0.00003 0.00000 0.00335 0.00336 -0.01893 D49 3.12910 -0.00002 0.00000 0.00371 0.00372 3.13282 D50 3.13399 0.00007 0.00000 -0.00103 -0.00102 3.13297 D51 0.00219 0.00007 0.00000 -0.00067 -0.00066 0.00153 D52 1.21746 -0.00003 0.00000 -0.00440 -0.00442 1.21304 D53 -1.91434 -0.00002 0.00000 -0.00404 -0.00406 -1.91840 D54 -2.04542 -0.00006 0.00000 -0.00781 -0.00787 -2.05329 D55 0.23722 -0.00009 0.00000 -0.00762 -0.00766 0.22956 D56 0.19187 -0.00017 0.00000 -0.00728 -0.00731 0.18456 D57 2.47450 -0.00021 0.00000 -0.00709 -0.00711 2.46740 D58 -0.19029 0.00018 0.00000 0.01169 0.01164 -0.17865 D59 -0.68377 0.00012 0.00000 0.00910 0.00914 -0.67463 D60 0.35332 0.00009 0.00000 0.00702 0.00694 0.36027 D61 -0.14017 0.00002 0.00000 0.00443 0.00445 -0.13572 D62 1.76277 0.00054 0.00000 0.00283 0.00277 1.76554 D63 1.26928 0.00048 0.00000 0.00025 0.00028 1.26956 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.087868 0.001800 NO RMS Displacement 0.020909 0.001200 NO Predicted change in Energy=-4.856650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223358 0.035022 1.453115 2 1 0 -0.905890 0.487132 2.173074 3 6 0 0.059283 -1.323634 1.510086 4 1 0 -0.420351 -1.956643 2.257463 5 6 0 0.845222 -1.914708 0.503207 6 1 0 0.971777 -2.990842 0.462017 7 6 0 1.281952 -1.100983 -0.542554 8 1 0 1.705885 -1.535693 -1.450019 9 6 0 1.542898 0.344233 -0.291642 10 6 0 0.731782 0.951569 0.795490 11 6 0 0.848002 2.231617 1.177633 12 1 0 0.251770 2.672324 1.962832 13 1 0 1.537932 2.930317 0.729049 14 6 0 2.450238 1.014421 -1.014868 15 1 0 2.676211 2.061393 -0.863376 16 1 0 3.030198 0.566328 -1.808959 17 16 0 -1.444034 -0.029472 -0.522659 18 8 0 -1.853640 1.329004 -0.677718 19 8 0 -0.447590 -0.811395 -1.278549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090227 0.000000 3 C 1.388912 2.156383 0.000000 4 H 2.156968 2.492972 1.090561 0.000000 5 C 2.417775 3.409353 1.407435 2.163527 0.000000 6 H 3.400952 4.306931 2.170409 2.496240 1.084333 7 C 2.745753 3.831893 2.399546 3.386751 1.395168 8 H 3.823259 4.903060 3.393890 4.294590 2.167829 9 C 2.501889 3.477328 2.868643 3.955542 2.494263 10 C 1.478114 2.189842 2.477791 3.452893 2.883373 11 C 2.459417 2.666508 3.656831 4.507358 4.200818 12 H 2.727805 2.481822 4.026129 4.686778 4.850108 13 H 3.465422 3.745214 4.570833 5.482089 4.899501 14 C 3.768060 4.658820 4.190293 5.270261 3.668845 15 H 4.228453 4.952755 4.892857 5.955918 4.585788 16 H 4.637784 5.599612 4.838838 5.899785 4.034324 17 S 2.323337 2.797045 2.840224 3.534260 3.138026 18 O 2.978702 3.119936 3.934750 4.633043 4.381792 19 O 2.868569 3.716169 2.880241 3.716949 2.462379 6 7 8 9 10 6 H 0.000000 7 C 2.162623 0.000000 8 H 2.512421 1.091872 0.000000 9 C 3.466541 1.489865 2.214164 0.000000 10 C 3.963761 2.511179 3.489650 1.486144 0.000000 11 C 5.272713 3.775392 4.672595 2.490757 1.340919 12 H 5.902737 4.645006 5.609760 3.488506 2.134033 13 H 5.954155 4.234841 4.972101 2.780228 2.137694 14 C 4.517651 2.462297 2.691932 1.339953 2.496886 15 H 5.494256 3.470953 3.771566 2.135397 2.786459 16 H 4.695518 2.727650 2.510206 2.136268 3.494894 17 S 3.946574 2.929084 3.612573 3.019070 2.726561 18 O 5.286119 3.969263 4.633914 3.557429 2.999535 19 O 3.129562 1.901806 2.278478 2.504297 2.966580 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.079543 1.800832 0.000000 14 C 2.975868 4.055687 2.746671 0.000000 15 H 2.745368 3.773408 2.141617 1.081741 0.000000 16 H 4.056465 5.136272 3.775816 1.080612 1.804066 17 S 3.641009 4.043899 4.383976 4.061691 4.632950 18 O 3.399398 3.634524 4.005741 4.328510 4.592430 19 O 4.119625 4.809569 4.687553 3.435192 4.264202 16 17 18 19 16 H 0.000000 17 S 4.693432 0.000000 18 O 5.070824 1.427332 0.000000 19 O 3.778157 1.475017 2.630453 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263447 0.099664 1.461446 2 1 0 -0.767535 0.730615 2.193833 3 6 0 -0.304792 -1.283678 1.578627 4 1 0 -0.865329 -1.752864 2.387939 5 6 0 0.246442 -2.085906 0.562042 6 1 0 0.113217 -3.161951 0.574617 7 6 0 0.786627 -1.443412 -0.552362 8 1 0 1.030779 -2.003556 -1.457244 9 6 0 1.397174 -0.092971 -0.399919 10 6 0 0.831071 0.734337 0.697219 11 6 0 1.271841 1.964401 0.998433 12 1 0 0.853374 2.566401 1.791359 13 1 0 2.072947 2.459492 0.470675 14 6 0 2.382773 0.311352 -1.212687 15 1 0 2.858725 1.279619 -1.134622 16 1 0 2.783098 -0.294304 -2.013089 17 16 0 -1.602554 0.246774 -0.431448 18 8 0 -1.691310 1.656169 -0.638831 19 8 0 -0.874258 -0.780489 -1.199556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2816323 1.1190404 0.9489367 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0345961198 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.010745 0.000791 0.010336 Ang= 1.71 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) = 0.960832741964E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001614778 0.000190913 -0.000785670 2 1 -0.000099608 -0.000099022 0.000117775 3 6 -0.000001558 -0.000800930 0.000068373 4 1 0.000105236 0.000040792 0.000036612 5 6 -0.000006551 -0.000150048 0.001064701 6 1 0.000108082 0.000022110 0.000065259 7 6 -0.001463109 0.000928686 -0.001711707 8 1 0.000571231 0.000085816 0.000116635 9 6 -0.000062219 -0.001030130 -0.000818227 10 6 0.000093020 0.000072603 -0.000194765 11 6 0.000363293 0.000587407 0.000173526 12 1 0.000030165 0.000000316 0.000055106 13 1 -0.000029866 0.000034212 -0.000027385 14 6 0.000170227 -0.000460054 0.000151903 15 1 0.000071264 -0.000009170 0.000060460 16 1 -0.000073292 -0.000018688 -0.000069960 17 16 0.000290222 -0.000231041 0.002319519 18 8 -0.000694283 0.000332391 -0.000427739 19 8 0.002242521 0.000503835 -0.000194417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319519 RMS 0.000670235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058620 RMS 0.000294532 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02251 0.00356 0.00971 0.01007 0.01029 Eigenvalues --- 0.01159 0.01609 0.01694 0.02028 0.02225 Eigenvalues --- 0.02399 0.02510 0.02708 0.02858 0.03080 Eigenvalues --- 0.03286 0.03538 0.05683 0.06876 0.07313 Eigenvalues --- 0.07597 0.08439 0.08660 0.08937 0.10007 Eigenvalues --- 0.10562 0.10679 0.11081 0.11453 0.12361 Eigenvalues --- 0.13369 0.14045 0.15708 0.25332 0.25836 Eigenvalues --- 0.26156 0.26835 0.26940 0.27679 0.27821 Eigenvalues --- 0.27975 0.28212 0.31866 0.32949 0.33829 Eigenvalues --- 0.46825 0.51993 0.62105 0.69995 0.76310 Eigenvalues --- 0.76399 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D33 1 0.64297 0.30162 0.22156 -0.19118 -0.17873 D26 D23 R14 D4 D44 1 0.17202 -0.17116 0.14445 0.13955 -0.13441 RFO step: Lambda0=9.442160033D-05 Lambda=-1.37322825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01665198 RMS(Int)= 0.00018593 Iteration 2 RMS(Cart)= 0.00016782 RMS(Int)= 0.00005952 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00010 0.00000 0.00010 0.00010 2.06033 R2 2.62466 0.00062 0.00000 -0.00443 -0.00443 2.62023 R3 2.79323 0.00094 0.00000 0.00023 0.00029 2.79352 R4 4.39047 -0.00087 0.00000 0.01875 0.01881 4.40928 R5 2.06086 -0.00004 0.00000 -0.00023 -0.00023 2.06064 R6 2.65967 -0.00004 0.00000 0.00586 0.00579 2.66545 R7 2.04909 -0.00001 0.00000 0.00036 0.00036 2.04945 R8 2.63649 0.00100 0.00000 -0.00453 -0.00459 2.63190 R9 2.06334 0.00009 0.00000 -0.00024 -0.00024 2.06309 R10 2.81544 -0.00079 0.00000 -0.00437 -0.00425 2.81119 R11 3.59389 -0.00082 0.00000 0.04479 0.04482 3.63871 R12 2.80840 0.00075 0.00000 0.00006 0.00010 2.80850 R13 2.53214 -0.00021 0.00000 0.00014 0.00014 2.53228 R14 4.73243 -0.00078 0.00000 -0.00510 -0.00519 4.72724 R15 2.53397 0.00068 0.00000 0.00064 0.00064 2.53461 R16 5.15245 -0.00007 0.00000 -0.00593 -0.00599 5.14647 R17 2.04077 0.00002 0.00000 0.00018 0.00018 2.04095 R18 2.04004 0.00001 0.00000 0.00020 0.00020 2.04024 R19 2.04419 0.00001 0.00000 -0.00033 -0.00033 2.04387 R20 2.04206 0.00002 0.00000 0.00001 0.00001 2.04207 R21 2.69727 0.00056 0.00000 -0.00165 -0.00165 2.69562 R22 2.78738 0.00106 0.00000 -0.00545 -0.00542 2.78195 A1 2.10130 -0.00004 0.00000 0.00153 0.00145 2.10275 A2 2.02774 0.00039 0.00000 0.00266 0.00268 2.03042 A3 1.81746 0.00000 0.00000 -0.00555 -0.00548 1.81199 A4 2.08670 -0.00042 0.00000 0.00178 0.00171 2.08841 A5 1.68569 0.00008 0.00000 -0.00081 -0.00083 1.68486 A6 2.10181 0.00002 0.00000 0.00155 0.00154 2.10335 A7 2.08876 -0.00004 0.00000 0.00127 0.00129 2.09005 A8 2.08530 0.00002 0.00000 -0.00233 -0.00236 2.08295 A9 2.10498 -0.00013 0.00000 -0.00373 -0.00372 2.10126 A10 2.05567 0.00022 0.00000 0.00374 0.00370 2.05937 A11 2.11044 -0.00010 0.00000 0.00058 0.00059 2.11103 A12 2.10865 0.00022 0.00000 0.00450 0.00443 2.11308 A13 2.08789 -0.00012 0.00000 -0.00250 -0.00248 2.08541 A14 1.66515 -0.00016 0.00000 0.00938 0.00930 1.67445 A15 2.04673 -0.00022 0.00000 -0.00265 -0.00261 2.04412 A16 1.66301 0.00036 0.00000 0.01021 0.01018 1.67319 A17 2.00868 0.00007 0.00000 0.00458 0.00452 2.01320 A18 2.10932 -0.00023 0.00000 -0.00518 -0.00531 2.10401 A19 2.16519 0.00015 0.00000 0.00062 0.00062 2.16581 A20 1.61386 -0.00007 0.00000 -0.00489 -0.00502 1.60884 A21 2.16074 0.00011 0.00000 0.00660 0.00670 2.16744 A22 2.00946 0.00007 0.00000 0.00135 0.00127 2.01073 A23 2.11899 0.00007 0.00000 -0.00009 -0.00004 2.11894 A24 2.15470 -0.00014 0.00000 -0.00127 -0.00124 2.15345 A25 1.50560 0.00014 0.00000 0.00666 0.00661 1.51221 A26 2.15366 0.00018 0.00000 -0.01304 -0.01302 2.14064 A27 2.15187 0.00000 0.00000 0.00012 0.00012 2.15199 A28 2.15893 0.00002 0.00000 -0.00014 -0.00014 2.15879 A29 1.97235 -0.00002 0.00000 0.00003 0.00003 1.97238 A30 2.15310 0.00003 0.00000 0.00089 0.00089 2.15399 A31 2.15634 -0.00006 0.00000 -0.00059 -0.00059 2.15575 A32 1.97375 0.00002 0.00000 -0.00031 -0.00031 1.97344 A33 1.78927 0.00036 0.00000 0.01135 0.01124 1.80051 A34 1.66653 0.00000 0.00000 0.00577 0.00568 1.67220 A35 1.50983 0.00043 0.00000 0.02288 0.02292 1.53275 A36 1.47002 -0.00032 0.00000 -0.00337 -0.00352 1.46650 A37 2.26885 -0.00010 0.00000 0.00574 0.00557 2.27443 A38 2.09065 0.00020 0.00000 -0.00318 -0.00341 2.08724 A39 1.66129 0.00030 0.00000 0.00836 0.00834 1.66963 D1 0.03044 0.00001 0.00000 -0.00631 -0.00631 0.02413 D2 3.04170 0.00005 0.00000 -0.00218 -0.00221 3.03949 D3 2.77120 -0.00010 0.00000 0.01125 0.01127 2.78246 D4 -0.50073 -0.00006 0.00000 0.01538 0.01537 -0.48536 D5 -1.90076 -0.00003 0.00000 0.00042 0.00037 -1.90039 D6 1.11049 0.00001 0.00000 0.00455 0.00448 1.11497 D7 -3.02409 0.00000 0.00000 -0.00401 -0.00398 -3.02806 D8 0.12701 -0.00001 0.00000 -0.00216 -0.00214 0.12486 D9 0.50194 0.00020 0.00000 -0.02061 -0.02058 0.48136 D10 -2.63015 0.00019 0.00000 -0.01877 -0.01875 -2.64890 D11 0.94367 -0.00005 0.00000 -0.02847 -0.02853 0.91515 D12 -3.01723 -0.00004 0.00000 -0.01616 -0.01622 -3.03344 D13 3.10198 -0.00007 0.00000 -0.02883 -0.02895 3.07303 D14 -0.85892 -0.00006 0.00000 -0.01652 -0.01664 -0.87556 D15 -3.00607 0.00002 0.00000 -0.00544 -0.00541 -3.01148 D16 -0.02949 -0.00003 0.00000 -0.00141 -0.00142 -0.03091 D17 0.00643 0.00006 0.00000 -0.00106 -0.00106 0.00536 D18 2.98301 0.00001 0.00000 0.00297 0.00292 2.98593 D19 -2.91161 -0.00012 0.00000 -0.01059 -0.01056 -2.92217 D20 0.53787 0.00035 0.00000 -0.00768 -0.00765 0.53023 D21 -1.17592 0.00025 0.00000 0.00817 0.00823 -1.16769 D22 0.06443 -0.00017 0.00000 -0.00697 -0.00698 0.05746 D23 -2.76927 0.00029 0.00000 -0.00406 -0.00406 -2.77333 D24 1.80012 0.00019 0.00000 0.01178 0.01182 1.81194 D25 -0.50119 -0.00017 0.00000 0.00154 0.00153 -0.49966 D26 2.64111 -0.00019 0.00000 -0.01812 -0.01810 2.62301 D27 2.93756 0.00021 0.00000 0.00310 0.00311 2.94066 D28 -0.20333 0.00019 0.00000 -0.01656 -0.01653 -0.21985 D29 1.17490 -0.00027 0.00000 -0.03214 -0.03213 1.14277 D30 -2.98415 -0.00001 0.00000 -0.02427 -0.02415 -3.00831 D31 -0.01247 -0.00004 0.00000 0.01234 0.01232 -0.00015 D32 3.11940 -0.00002 0.00000 0.01046 0.01046 3.12986 D33 -0.92681 0.00026 0.00000 -0.00146 -0.00147 -0.92828 D34 3.12839 -0.00002 0.00000 0.03271 0.03273 -3.12206 D35 -0.02292 -0.00001 0.00000 0.03083 0.03087 0.00795 D36 2.21405 0.00028 0.00000 0.01891 0.01894 2.23299 D37 0.78048 -0.00021 0.00000 0.02782 0.02782 0.80829 D38 -2.37084 -0.00020 0.00000 0.02594 0.02595 -2.34489 D39 -0.13387 0.00008 0.00000 0.01402 0.01402 -0.11984 D40 -3.13487 0.00000 0.00000 0.02053 0.02051 -3.11436 D41 0.00786 0.00000 0.00000 0.02412 0.02410 0.03196 D42 0.00749 -0.00002 0.00000 -0.00096 -0.00091 0.00658 D43 -3.13296 -0.00002 0.00000 0.00263 0.00268 -3.13028 D44 2.11936 0.00018 0.00000 -0.00066 -0.00069 2.11867 D45 -1.02109 0.00018 0.00000 0.00293 0.00290 -1.01819 D46 0.24979 -0.00025 0.00000 -0.02604 -0.02605 0.22374 D47 -2.10116 -0.00047 0.00000 -0.02686 -0.02682 -2.12798 D48 -0.01893 0.00013 0.00000 0.00030 0.00031 -0.01862 D49 3.13282 0.00012 0.00000 -0.00010 -0.00009 3.13272 D50 3.13297 0.00011 0.00000 0.00229 0.00228 3.13525 D51 0.00153 0.00011 0.00000 0.00188 0.00188 0.00341 D52 1.21304 -0.00014 0.00000 0.00562 0.00562 1.21865 D53 -1.91840 -0.00015 0.00000 0.00521 0.00521 -1.91319 D54 -2.05329 -0.00013 0.00000 -0.02614 -0.02611 -2.07939 D55 0.22956 -0.00026 0.00000 -0.02399 -0.02399 0.20556 D56 0.18456 -0.00012 0.00000 -0.02819 -0.02817 0.15639 D57 2.46740 -0.00025 0.00000 -0.02604 -0.02605 2.44134 D58 -0.17865 -0.00003 0.00000 0.02863 0.02858 -0.15007 D59 -0.67463 -0.00004 0.00000 0.01626 0.01642 -0.65821 D60 0.36027 0.00010 0.00000 0.02608 0.02592 0.38618 D61 -0.13572 0.00009 0.00000 0.01370 0.01376 -0.12196 D62 1.76554 0.00041 0.00000 0.05213 0.05202 1.81756 D63 1.26956 0.00040 0.00000 0.03976 0.03986 1.30942 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.091852 0.001800 NO RMS Displacement 0.016633 0.001200 NO Predicted change in Energy=-2.266975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215618 0.032916 1.461837 2 1 0 -0.897325 0.483238 2.183772 3 6 0 0.063760 -1.324354 1.510150 4 1 0 -0.412111 -1.961348 2.256372 5 6 0 0.848196 -1.913995 0.496993 6 1 0 0.973437 -2.990506 0.456587 7 6 0 1.285788 -1.102243 -0.546700 8 1 0 1.716514 -1.532742 -1.452818 9 6 0 1.541653 0.341222 -0.293819 10 6 0 0.729420 0.950818 0.791285 11 6 0 0.838434 2.235158 1.162177 12 1 0 0.243454 2.678211 1.947135 13 1 0 1.521034 2.934958 0.703943 14 6 0 2.465993 1.003547 -1.002754 15 1 0 2.706701 2.045546 -0.841233 16 1 0 3.044385 0.553513 -1.796899 17 16 0 -1.453590 -0.020974 -0.515222 18 8 0 -1.902246 1.325930 -0.654324 19 8 0 -0.459590 -0.778905 -1.292859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090278 0.000000 3 C 1.386567 2.155189 0.000000 4 H 2.155687 2.493332 1.090441 0.000000 5 C 2.419315 3.411568 1.410498 2.164724 0.000000 6 H 3.400802 4.306949 2.171075 2.493619 1.084524 7 C 2.752640 3.838647 2.402773 3.387940 1.392740 8 H 3.831400 4.911325 3.399147 4.298003 2.168200 9 C 2.503074 3.479546 2.865766 3.952530 2.488427 10 C 1.478269 2.191792 2.477151 3.454024 2.882337 11 C 2.459816 2.669408 3.659417 4.513512 4.202147 12 H 2.728342 2.485011 4.030356 4.695839 4.853554 13 H 3.465864 3.748238 4.573331 5.488251 4.899784 14 C 3.769266 4.662250 4.183842 5.262698 3.657671 15 H 4.230220 4.957869 4.885731 5.947886 4.574151 16 H 4.638750 5.602478 4.831882 5.890747 4.021664 17 S 2.333290 2.801469 2.846627 3.539981 3.147432 18 O 2.999123 3.126465 3.946408 4.636685 4.403133 19 O 2.882174 3.724457 2.903148 3.741319 2.490442 6 7 8 9 10 6 H 0.000000 7 C 2.160945 0.000000 8 H 2.514570 1.091743 0.000000 9 C 3.462136 1.487618 2.210339 0.000000 10 C 3.963029 2.512928 3.489759 1.486196 0.000000 11 C 5.274812 3.776061 4.669721 2.490268 1.341259 12 H 5.906687 4.647312 5.609074 3.488368 2.134488 13 H 5.955851 4.233018 4.964894 2.779104 2.138012 14 C 4.506645 2.456668 2.682730 1.340025 2.497407 15 H 5.481821 3.466168 3.762799 2.135818 2.788043 16 H 4.682637 2.719777 2.496817 2.136006 3.495084 17 S 3.956386 2.945221 3.635118 3.025176 2.723394 18 O 5.304271 4.008886 4.680280 3.600008 3.025915 19 O 3.163116 1.925524 2.308524 2.501548 2.957929 11 12 13 14 15 11 C 0.000000 12 H 1.080026 0.000000 13 H 1.079649 1.801015 0.000000 14 C 2.975355 4.055369 2.745197 0.000000 15 H 2.745911 3.773969 2.141128 1.081569 0.000000 16 H 4.055895 5.135888 3.774399 1.080618 1.803744 17 S 3.627282 4.028494 4.367183 4.080498 4.656695 18 O 3.411407 3.633219 4.019044 4.393956 4.668530 19 O 4.098371 4.789936 4.658634 3.438071 4.266953 16 17 18 19 16 H 0.000000 17 S 4.712166 0.000000 18 O 5.135296 1.426461 0.000000 19 O 3.782490 1.472146 2.630459 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262462 0.075637 1.467333 2 1 0 -0.811916 0.668293 2.199156 3 6 0 -0.209469 -1.305503 1.577844 4 1 0 -0.735092 -1.816929 2.384830 5 6 0 0.399135 -2.066439 0.558001 6 1 0 0.341265 -3.149320 0.572560 7 6 0 0.896823 -1.390556 -0.553400 8 1 0 1.190676 -1.929987 -1.455934 9 6 0 1.404303 -0.000777 -0.398527 10 6 0 0.776309 0.787902 0.693438 11 6 0 1.120532 2.051419 0.983282 12 1 0 0.659291 2.625241 1.773499 13 1 0 1.878626 2.603351 0.448206 14 6 0 2.377846 0.461561 -1.194847 15 1 0 2.797933 1.454347 -1.107137 16 1 0 2.821011 -0.116765 -1.992894 17 16 0 -1.617495 0.138359 -0.431138 18 8 0 -1.844655 1.533610 -0.622096 19 8 0 -0.815342 -0.812541 -1.218256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865827 1.1089672 0.9421464 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6507850852 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999372 -0.000830 0.000305 -0.035429 Ang= -4.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.957282300629E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248730 -0.000611526 0.000350938 2 1 0.000045563 0.000012019 0.000087176 3 6 -0.000330856 0.000601410 0.000252753 4 1 -0.000043495 -0.000015218 -0.000040581 5 6 0.000180342 0.000301646 -0.001506045 6 1 -0.000101487 0.000014980 -0.000055554 7 6 0.000480333 -0.000572007 0.001323953 8 1 -0.000460164 -0.000081179 0.000010416 9 6 0.000956428 -0.000345182 -0.000126831 10 6 -0.000137774 0.000328431 -0.000288040 11 6 0.000202620 0.000274548 0.000166516 12 1 0.000020466 -0.000006538 0.000014171 13 1 -0.000028439 0.000005499 -0.000011658 14 6 -0.000018218 0.000290076 -0.000234347 15 1 -0.000055429 0.000041381 -0.000060311 16 1 0.000102966 -0.000036817 0.000075250 17 16 0.000517691 -0.001044783 -0.000774159 18 8 -0.000302464 -0.000041235 -0.000031784 19 8 -0.000779352 0.000884496 0.000848137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506045 RMS 0.000454516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129812 RMS 0.000215980 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02419 0.00184 0.01002 0.01021 0.01039 Eigenvalues --- 0.01168 0.01614 0.01691 0.02058 0.02227 Eigenvalues --- 0.02405 0.02488 0.02710 0.02860 0.03103 Eigenvalues --- 0.03316 0.03527 0.05688 0.06885 0.07325 Eigenvalues --- 0.07618 0.08439 0.08660 0.08947 0.10010 Eigenvalues --- 0.10565 0.10682 0.11081 0.11461 0.12370 Eigenvalues --- 0.13393 0.14064 0.15688 0.25356 0.25842 Eigenvalues --- 0.26199 0.26836 0.26940 0.27688 0.27824 Eigenvalues --- 0.27976 0.28218 0.31898 0.33004 0.33845 Eigenvalues --- 0.46845 0.51988 0.62125 0.70018 0.76305 Eigenvalues --- 0.76397 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D23 1 0.63574 0.31537 0.20578 -0.18785 -0.16654 D33 R14 D26 D4 D62 1 -0.16156 0.15410 0.14480 0.14357 0.13983 RFO step: Lambda0=1.124463445D-05 Lambda=-9.28450080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02505322 RMS(Int)= 0.00025365 Iteration 2 RMS(Cart)= 0.00030721 RMS(Int)= 0.00005317 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 0.00003 0.00000 0.00004 0.00004 2.06037 R2 2.62023 -0.00045 0.00000 0.00143 0.00143 2.62166 R3 2.79352 0.00050 0.00000 0.00191 0.00190 2.79542 R4 4.40928 -0.00004 0.00000 -0.00105 -0.00105 4.40823 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R6 2.66545 0.00046 0.00000 -0.00155 -0.00150 2.66395 R7 2.04945 -0.00002 0.00000 -0.00050 -0.00050 2.04895 R8 2.63190 -0.00113 0.00000 0.00158 0.00164 2.63353 R9 2.06309 -0.00016 0.00000 0.00009 0.00009 2.06318 R10 2.81119 0.00006 0.00000 0.00342 0.00345 2.81464 R11 3.63871 -0.00002 0.00000 -0.03579 -0.03575 3.60297 R12 2.80850 0.00042 0.00000 0.00125 0.00121 2.80971 R13 2.53228 0.00028 0.00000 -0.00071 -0.00071 2.53157 R14 4.72724 0.00016 0.00000 0.00280 0.00275 4.72999 R15 2.53461 0.00032 0.00000 0.00040 0.00040 2.53501 R16 5.14647 0.00044 0.00000 0.00510 0.00508 5.15155 R17 2.04095 0.00000 0.00000 0.00005 0.00005 2.04100 R18 2.04024 -0.00001 0.00000 -0.00034 -0.00034 2.03990 R19 2.04387 0.00002 0.00000 0.00030 0.00030 2.04416 R20 2.04207 0.00002 0.00000 0.00028 0.00028 2.04235 R21 2.69562 0.00006 0.00000 -0.00129 -0.00129 2.69433 R22 2.78195 -0.00113 0.00000 -0.00389 -0.00390 2.77805 A1 2.10275 0.00001 0.00000 -0.00055 -0.00049 2.10226 A2 2.03042 0.00007 0.00000 -0.00265 -0.00266 2.02776 A3 1.81199 0.00014 0.00000 0.00740 0.00740 1.81939 A4 2.08841 -0.00004 0.00000 0.00405 0.00400 2.09241 A5 1.68486 -0.00034 0.00000 -0.01099 -0.01099 1.67387 A6 2.10335 -0.00001 0.00000 -0.00093 -0.00089 2.10246 A7 2.09005 0.00000 0.00000 -0.00043 -0.00052 2.08953 A8 2.08295 0.00000 0.00000 0.00079 0.00083 2.08378 A9 2.10126 -0.00005 0.00000 0.00147 0.00149 2.10275 A10 2.05937 0.00008 0.00000 -0.00174 -0.00177 2.05760 A11 2.11103 -0.00002 0.00000 0.00036 0.00038 2.11141 A12 2.11308 -0.00024 0.00000 -0.00401 -0.00400 2.10908 A13 2.08541 0.00041 0.00000 0.00006 -0.00003 2.08538 A14 1.67445 -0.00034 0.00000 -0.00104 -0.00112 1.67332 A15 2.04412 -0.00008 0.00000 0.00422 0.00431 2.04843 A16 1.67319 -0.00002 0.00000 -0.01304 -0.01302 1.66017 A17 2.01320 -0.00028 0.00000 -0.00382 -0.00405 2.00915 A18 2.10401 0.00017 0.00000 0.00097 0.00119 2.10520 A19 2.16581 0.00011 0.00000 0.00285 0.00287 2.16868 A20 1.60884 -0.00030 0.00000 -0.01015 -0.01023 1.59862 A21 2.16744 0.00016 0.00000 0.01994 0.01993 2.18737 A22 2.01073 -0.00003 0.00000 0.00027 0.00013 2.01086 A23 2.11894 0.00006 0.00000 0.00073 0.00078 2.11972 A24 2.15345 -0.00003 0.00000 -0.00101 -0.00090 2.15255 A25 1.51221 -0.00003 0.00000 0.01085 0.01079 1.52300 A26 2.14064 0.00021 0.00000 -0.00976 -0.00976 2.13088 A27 2.15199 0.00000 0.00000 -0.00017 -0.00017 2.15181 A28 2.15879 0.00001 0.00000 0.00047 0.00047 2.15925 A29 1.97238 -0.00001 0.00000 -0.00030 -0.00030 1.97208 A30 2.15399 0.00000 0.00000 -0.00003 -0.00003 2.15396 A31 2.15575 0.00000 0.00000 0.00017 0.00017 2.15592 A32 1.97344 -0.00001 0.00000 -0.00013 -0.00013 1.97331 A33 1.80051 0.00009 0.00000 0.00360 0.00353 1.80404 A34 1.67220 -0.00004 0.00000 -0.00089 -0.00105 1.67115 A35 1.53275 0.00015 0.00000 0.01996 0.02000 1.55276 A36 1.46650 -0.00011 0.00000 -0.00937 -0.00948 1.45703 A37 2.27443 0.00007 0.00000 0.01575 0.01578 2.29021 A38 2.08724 0.00034 0.00000 0.00634 0.00626 2.09351 A39 1.66963 0.00044 0.00000 0.01404 0.01402 1.68365 D1 0.02413 0.00002 0.00000 0.00144 0.00144 0.02557 D2 3.03949 -0.00008 0.00000 -0.00369 -0.00369 3.03580 D3 2.78246 0.00017 0.00000 0.00339 0.00341 2.78587 D4 -0.48536 0.00008 0.00000 -0.00174 -0.00172 -0.48708 D5 -1.90039 0.00008 0.00000 0.00004 0.00000 -1.90039 D6 1.11497 -0.00002 0.00000 -0.00508 -0.00513 1.10984 D7 -3.02806 -0.00008 0.00000 -0.02242 -0.02243 -3.05049 D8 0.12486 -0.00003 0.00000 -0.02230 -0.02231 0.10255 D9 0.48136 -0.00021 0.00000 -0.02466 -0.02470 0.45665 D10 -2.64890 -0.00017 0.00000 -0.02454 -0.02459 -2.67349 D11 0.91515 -0.00010 0.00000 -0.03669 -0.03666 0.87849 D12 -3.03344 0.00000 0.00000 -0.01859 -0.01855 -3.05200 D13 3.07303 -0.00017 0.00000 -0.03914 -0.03907 3.03395 D14 -0.87556 -0.00007 0.00000 -0.02103 -0.02097 -0.89653 D15 -3.01148 0.00016 0.00000 0.01171 0.01172 -2.99977 D16 -0.03091 0.00018 0.00000 0.01243 0.01243 -0.01848 D17 0.00536 0.00007 0.00000 0.00652 0.00652 0.01188 D18 2.98593 0.00009 0.00000 0.00724 0.00723 2.99316 D19 -2.92217 0.00021 0.00000 0.00494 0.00494 -2.91723 D20 0.53023 -0.00014 0.00000 0.00316 0.00315 0.53338 D21 -1.16769 -0.00009 0.00000 -0.01207 -0.01203 -1.17972 D22 0.05746 0.00022 0.00000 0.00577 0.00577 0.06322 D23 -2.77333 -0.00012 0.00000 0.00399 0.00398 -2.76935 D24 1.81194 -0.00007 0.00000 -0.01124 -0.01121 1.80073 D25 -0.49966 0.00009 0.00000 -0.02906 -0.02906 -0.52872 D26 2.62301 0.00021 0.00000 -0.02854 -0.02854 2.59447 D27 2.94066 -0.00020 0.00000 -0.02936 -0.02936 2.91130 D28 -0.21985 -0.00009 0.00000 -0.02884 -0.02884 -0.24870 D29 1.14277 0.00007 0.00000 -0.01784 -0.01785 1.12492 D30 -3.00831 -0.00023 0.00000 -0.02458 -0.02450 -3.03280 D31 -0.00015 0.00001 0.00000 0.03769 0.03765 0.03750 D32 3.12986 -0.00003 0.00000 0.03757 0.03754 -3.11578 D33 -0.92828 0.00020 0.00000 0.03323 0.03321 -0.89507 D34 -3.12206 -0.00011 0.00000 0.03717 0.03713 -3.08493 D35 0.00795 -0.00015 0.00000 0.03706 0.03702 0.04497 D36 2.23299 0.00008 0.00000 0.03272 0.03269 2.26568 D37 0.80829 -0.00012 0.00000 0.01707 0.01705 0.82535 D38 -2.34489 -0.00017 0.00000 0.01696 0.01695 -2.32794 D39 -0.11984 0.00006 0.00000 0.01262 0.01262 -0.10722 D40 -3.11436 -0.00007 0.00000 -0.00788 -0.00792 -3.12229 D41 0.03196 -0.00010 0.00000 -0.00960 -0.00964 0.02232 D42 0.00658 0.00005 0.00000 -0.00739 -0.00743 -0.00085 D43 -3.13028 0.00002 0.00000 -0.00911 -0.00915 -3.13943 D44 2.11867 -0.00013 0.00000 0.00265 0.00273 2.12140 D45 -1.01819 -0.00015 0.00000 0.00093 0.00101 -1.01718 D46 0.22374 0.00000 0.00000 -0.02284 -0.02289 0.20084 D47 -2.12798 0.00002 0.00000 -0.03127 -0.03136 -2.15934 D48 -0.01862 0.00002 0.00000 0.00353 0.00352 -0.01510 D49 3.13272 0.00003 0.00000 0.00451 0.00451 3.13723 D50 3.13525 0.00007 0.00000 0.00365 0.00364 3.13889 D51 0.00341 0.00007 0.00000 0.00463 0.00462 0.00803 D52 1.21865 -0.00005 0.00000 -0.00271 -0.00270 1.21596 D53 -1.91319 -0.00005 0.00000 -0.00173 -0.00171 -1.91490 D54 -2.07939 -0.00008 0.00000 -0.03504 -0.03507 -2.11446 D55 0.20556 -0.00001 0.00000 -0.02115 -0.02119 0.18437 D56 0.15639 -0.00005 0.00000 -0.03215 -0.03216 0.12423 D57 2.44134 0.00001 0.00000 -0.01826 -0.01829 2.42306 D58 -0.15007 0.00009 0.00000 0.02408 0.02410 -0.12597 D59 -0.65821 -0.00005 0.00000 0.01555 0.01566 -0.64255 D60 0.38618 0.00013 0.00000 0.02073 0.02070 0.40689 D61 -0.12196 -0.00001 0.00000 0.01220 0.01226 -0.10969 D62 1.81756 0.00021 0.00000 0.03558 0.03556 1.85312 D63 1.30942 0.00007 0.00000 0.02705 0.02712 1.33654 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.107325 0.001800 NO RMS Displacement 0.025060 0.001200 NO Predicted change in Energy=-4.227932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204472 0.034692 1.466029 2 1 0 -0.876551 0.484529 2.197267 3 6 0 0.071712 -1.324230 1.507505 4 1 0 -0.398792 -1.961347 2.257016 5 6 0 0.838508 -1.913216 0.481647 6 1 0 0.952137 -2.990227 0.429205 7 6 0 1.274224 -1.094534 -0.558569 8 1 0 1.685967 -1.524021 -1.473998 9 6 0 1.552537 0.344155 -0.291805 10 6 0 0.731224 0.956589 0.785717 11 6 0 0.825390 2.246610 1.141407 12 1 0 0.226712 2.691367 1.922616 13 1 0 1.497451 2.949728 0.673211 14 6 0 2.498881 0.995288 -0.981095 15 1 0 2.750081 2.033895 -0.812801 16 1 0 3.087908 0.538710 -1.763809 17 16 0 -1.458746 -0.035173 -0.499569 18 8 0 -1.959040 1.294624 -0.618685 19 8 0 -0.456843 -0.767452 -1.287666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090299 0.000000 3 C 1.387324 2.155593 0.000000 4 H 2.155827 2.492816 1.090439 0.000000 5 C 2.418917 3.410859 1.409704 2.164524 0.000000 6 H 3.400424 4.306283 2.171042 2.494894 1.084258 7 C 2.749670 3.835870 2.401553 3.387899 1.393605 8 H 3.827153 4.907031 3.396335 4.296270 2.166611 9 C 2.504562 3.480755 2.865984 3.952152 2.490740 10 C 1.479273 2.190949 2.481546 3.457746 2.887862 11 C 2.461418 2.667653 3.667827 4.522179 4.211841 12 H 2.729893 2.482490 4.039971 4.706466 4.863422 13 H 3.467353 3.746443 4.582084 5.497529 4.911122 14 C 3.770846 4.664376 4.179048 5.255812 3.654565 15 H 4.233115 4.961200 4.882057 5.941476 4.572679 16 H 4.639575 5.604462 4.823845 5.879999 4.014201 17 S 2.332736 2.807483 2.834134 3.525962 3.125252 18 O 3.001994 3.123719 3.937390 4.615775 4.396276 19 O 2.879230 3.726711 2.898682 3.740792 2.474101 6 7 8 9 10 6 H 0.000000 7 C 2.161733 0.000000 8 H 2.512060 1.091788 0.000000 9 C 3.463876 1.489445 2.214828 0.000000 10 C 3.969038 2.511783 3.488734 1.486837 0.000000 11 C 5.286564 3.775528 4.668896 2.490417 1.341468 12 H 5.919209 4.646139 5.606773 3.488679 2.134602 13 H 5.969922 4.233576 4.965931 2.779083 2.138308 14 C 4.501743 2.458794 2.692712 1.339650 2.499547 15 H 5.478776 3.468408 3.772040 2.135596 2.791349 16 H 4.671640 2.722047 2.510834 2.135886 3.496950 17 S 3.925216 2.931697 3.613225 3.042183 2.726081 18 O 5.285166 4.020657 4.686405 3.652591 3.053545 19 O 3.142228 1.906608 2.280076 2.503002 2.946649 11 12 13 14 15 11 C 0.000000 12 H 1.080052 0.000000 13 H 1.079466 1.800705 0.000000 14 C 2.978489 4.058445 2.749442 0.000000 15 H 2.751111 3.779176 2.148503 1.081725 0.000000 16 H 4.059087 5.139076 3.779104 1.080766 1.803918 17 S 3.621686 4.017682 4.361667 4.117831 4.700360 18 O 3.428884 3.631338 4.044217 4.482634 4.770747 19 O 4.077878 4.768291 4.634839 3.455075 4.284554 16 17 18 19 16 H 0.000000 17 S 4.753914 0.000000 18 O 5.230143 1.425778 0.000000 19 O 3.807627 1.470082 2.637479 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265202 0.103946 1.461387 2 1 0 -0.815633 0.706556 2.184326 3 6 0 -0.212332 -1.276229 1.591725 4 1 0 -0.740306 -1.775343 2.404858 5 6 0 0.393260 -2.050951 0.581612 6 1 0 0.326972 -3.132945 0.604211 7 6 0 0.901265 -1.386621 -0.533168 8 1 0 1.188838 -1.938100 -1.430483 9 6 0 1.423903 0.000220 -0.384959 10 6 0 0.771134 0.810488 0.677134 11 6 0 1.092793 2.087546 0.932467 12 1 0 0.616479 2.676257 1.702568 13 1 0 1.844888 2.636675 0.386519 14 6 0 2.426141 0.438002 -1.158606 15 1 0 2.851703 1.429217 -1.077870 16 1 0 2.890941 -0.160834 -1.928938 17 16 0 -1.615646 0.113862 -0.440680 18 8 0 -1.898144 1.497508 -0.637054 19 8 0 -0.789270 -0.825219 -1.212930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980217 1.1018800 0.9345495 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5537157586 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.008630 0.003843 -0.003629 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.956760967807E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254650 0.000172612 -0.000636377 2 1 -0.000021143 -0.000073261 0.000038130 3 6 0.000056426 0.000027400 -0.000131133 4 1 0.000070571 0.000013670 0.000038484 5 6 0.000256988 0.000199378 0.000678872 6 1 0.000046214 0.000005008 0.000026177 7 6 -0.000218591 0.000204800 -0.000429746 8 1 0.000504674 0.000222341 0.000064937 9 6 -0.000007375 -0.001231960 -0.000018340 10 6 -0.000087143 -0.000238611 -0.000081757 11 6 0.000042620 -0.000072070 0.000055492 12 1 -0.000011706 -0.000006561 0.000013343 13 1 0.000061040 -0.000001913 -0.000023817 14 6 -0.000059401 0.000293286 -0.000169704 15 1 0.000067601 -0.000107714 0.000079248 16 1 -0.000092041 0.000036915 0.000013969 17 16 -0.001700260 0.000614612 0.001012277 18 8 0.000271553 -0.000012707 -0.000036746 19 8 0.001074622 -0.000045223 -0.000493309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700260 RMS 0.000401983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363001 RMS 0.000194360 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02460 0.00104 0.00999 0.01016 0.01048 Eigenvalues --- 0.01172 0.01605 0.01720 0.02033 0.02228 Eigenvalues --- 0.02422 0.02539 0.02715 0.02858 0.03121 Eigenvalues --- 0.03334 0.03528 0.05702 0.06891 0.07314 Eigenvalues --- 0.07625 0.08439 0.08660 0.08947 0.10011 Eigenvalues --- 0.10562 0.10680 0.11081 0.11450 0.12359 Eigenvalues --- 0.13376 0.14052 0.15657 0.25340 0.25839 Eigenvalues --- 0.26226 0.26836 0.26941 0.27698 0.27824 Eigenvalues --- 0.27977 0.28219 0.31886 0.32967 0.33836 Eigenvalues --- 0.46862 0.51987 0.62118 0.70013 0.76303 Eigenvalues --- 0.76393 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D23 1 -0.63654 -0.31455 -0.21095 0.18916 0.16777 D33 R14 D26 D4 D3 1 0.16598 -0.15729 -0.15409 -0.14345 -0.13289 RFO step: Lambda0=1.169726694D-06 Lambda=-5.52493278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501430 RMS(Int)= 0.00002745 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00001390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06037 0.00001 0.00000 0.00036 0.00036 2.06073 R2 2.62166 -0.00007 0.00000 -0.00099 -0.00099 2.62067 R3 2.79542 -0.00024 0.00000 -0.00102 -0.00101 2.79441 R4 4.40823 -0.00018 0.00000 0.00028 0.00029 4.40852 R5 2.06063 -0.00001 0.00000 0.00004 0.00004 2.06067 R6 2.66395 -0.00009 0.00000 0.00083 0.00083 2.66478 R7 2.04895 0.00000 0.00000 0.00031 0.00031 2.04926 R8 2.63353 0.00026 0.00000 -0.00174 -0.00174 2.63179 R9 2.06318 0.00005 0.00000 -0.00015 -0.00015 2.06303 R10 2.81464 -0.00071 0.00000 -0.00385 -0.00384 2.81080 R11 3.60297 0.00029 0.00000 0.01387 0.01386 3.61683 R12 2.80971 0.00003 0.00000 -0.00046 -0.00047 2.80925 R13 2.53157 0.00009 0.00000 0.00104 0.00104 2.53261 R14 4.72999 -0.00029 0.00000 -0.00964 -0.00965 4.72034 R15 2.53501 -0.00006 0.00000 -0.00012 -0.00012 2.53488 R16 5.15155 0.00003 0.00000 0.00256 0.00257 5.15411 R17 2.04100 0.00001 0.00000 0.00006 0.00006 2.04106 R18 2.03990 0.00005 0.00000 0.00043 0.00043 2.04032 R19 2.04416 -0.00008 0.00000 -0.00064 -0.00064 2.04353 R20 2.04235 -0.00008 0.00000 -0.00057 -0.00057 2.04178 R21 2.69433 -0.00010 0.00000 0.00035 0.00035 2.69468 R22 2.77805 0.00136 0.00000 0.00408 0.00409 2.78214 A1 2.10226 0.00004 0.00000 0.00020 0.00020 2.10246 A2 2.02776 0.00018 0.00000 0.00093 0.00092 2.02867 A3 1.81939 -0.00024 0.00000 -0.00127 -0.00126 1.81813 A4 2.09241 -0.00030 0.00000 -0.00294 -0.00294 2.08947 A5 1.67387 0.00031 0.00000 0.00458 0.00459 1.67846 A6 2.10246 -0.00003 0.00000 0.00057 0.00057 2.10303 A7 2.08953 0.00007 0.00000 0.00055 0.00054 2.09008 A8 2.08378 -0.00003 0.00000 -0.00068 -0.00068 2.08310 A9 2.10275 -0.00004 0.00000 -0.00129 -0.00128 2.10146 A10 2.05760 0.00007 0.00000 0.00121 0.00120 2.05880 A11 2.11141 -0.00003 0.00000 0.00001 0.00001 2.11142 A12 2.10908 0.00034 0.00000 0.00427 0.00425 2.11333 A13 2.08538 -0.00026 0.00000 -0.00313 -0.00312 2.08226 A14 1.67332 0.00007 0.00000 0.00664 0.00660 1.67993 A15 2.04843 -0.00017 0.00000 -0.00250 -0.00250 2.04593 A16 1.66017 0.00022 0.00000 0.00607 0.00605 1.66622 A17 2.00915 0.00014 0.00000 0.00214 0.00213 2.01127 A18 2.10520 0.00001 0.00000 0.00028 0.00025 2.10545 A19 2.16868 -0.00015 0.00000 -0.00256 -0.00255 2.16613 A20 1.59862 -0.00003 0.00000 -0.00157 -0.00160 1.59702 A21 2.18737 0.00003 0.00000 0.00338 0.00339 2.19075 A22 2.01086 0.00014 0.00000 0.00032 0.00032 2.01118 A23 2.11972 -0.00001 0.00000 0.00042 0.00042 2.12014 A24 2.15255 -0.00013 0.00000 -0.00074 -0.00075 2.15180 A25 1.52300 0.00029 0.00000 0.00288 0.00287 1.52587 A26 2.13088 -0.00014 0.00000 -0.00224 -0.00223 2.12864 A27 2.15181 0.00001 0.00000 0.00020 0.00020 2.15201 A28 2.15925 -0.00004 0.00000 -0.00070 -0.00070 2.15855 A29 1.97208 0.00003 0.00000 0.00051 0.00051 1.97258 A30 2.15396 0.00000 0.00000 0.00014 0.00014 2.15410 A31 2.15592 -0.00002 0.00000 -0.00028 -0.00028 2.15564 A32 1.97331 0.00001 0.00000 0.00013 0.00013 1.97344 A33 1.80404 0.00004 0.00000 -0.00263 -0.00268 1.80135 A34 1.67115 -0.00026 0.00000 -0.00232 -0.00235 1.66880 A35 1.55276 0.00008 0.00000 -0.00412 -0.00417 1.54859 A36 1.45703 -0.00034 0.00000 -0.00632 -0.00634 1.45068 A37 2.29021 -0.00014 0.00000 -0.01027 -0.01029 2.27992 A38 2.09351 0.00002 0.00000 0.00273 0.00269 2.09620 A39 1.68365 0.00010 0.00000 0.00677 0.00677 1.69042 D1 0.02557 0.00004 0.00000 0.00100 0.00100 0.02657 D2 3.03580 0.00015 0.00000 0.00486 0.00486 3.04066 D3 2.78587 -0.00018 0.00000 -0.00427 -0.00427 2.78161 D4 -0.48708 -0.00007 0.00000 -0.00041 -0.00041 -0.48749 D5 -1.90039 0.00011 0.00000 -0.00059 -0.00060 -1.90099 D6 1.10984 0.00022 0.00000 0.00327 0.00326 1.11310 D7 -3.05049 -0.00005 0.00000 -0.00249 -0.00249 -3.05298 D8 0.10255 -0.00002 0.00000 -0.00251 -0.00251 0.10004 D9 0.45665 0.00018 0.00000 0.00266 0.00266 0.45932 D10 -2.67349 0.00022 0.00000 0.00264 0.00264 -2.67085 D11 0.87849 0.00017 0.00000 0.00546 0.00546 0.88395 D12 -3.05200 -0.00008 0.00000 -0.00779 -0.00778 -3.05978 D13 3.03395 0.00026 0.00000 0.00701 0.00701 3.04097 D14 -0.89653 0.00001 0.00000 -0.00623 -0.00623 -0.90277 D15 -2.99977 -0.00003 0.00000 -0.00191 -0.00191 -3.00167 D16 -0.01848 -0.00006 0.00000 -0.00242 -0.00242 -0.02090 D17 0.01188 0.00007 0.00000 0.00201 0.00200 0.01388 D18 2.99316 0.00005 0.00000 0.00150 0.00149 2.99465 D19 -2.91723 -0.00016 0.00000 -0.00265 -0.00266 -2.91989 D20 0.53338 0.00018 0.00000 0.00290 0.00290 0.53628 D21 -1.17972 0.00022 0.00000 0.00954 0.00956 -1.17016 D22 0.06322 -0.00019 0.00000 -0.00329 -0.00330 0.05992 D23 -2.76935 0.00015 0.00000 0.00226 0.00226 -2.76710 D24 1.80073 0.00019 0.00000 0.00890 0.00892 1.80965 D25 -0.52872 -0.00008 0.00000 -0.00066 -0.00065 -0.52938 D26 2.59447 -0.00011 0.00000 -0.00876 -0.00877 2.58569 D27 2.91130 0.00015 0.00000 0.00350 0.00350 2.91480 D28 -0.24870 0.00013 0.00000 -0.00460 -0.00462 -0.25331 D29 1.12492 -0.00024 0.00000 -0.01542 -0.01544 1.10948 D30 -3.03280 0.00016 0.00000 -0.00887 -0.00884 -3.04165 D31 0.03750 -0.00006 0.00000 -0.00187 -0.00187 0.03563 D32 -3.11578 -0.00010 0.00000 -0.00184 -0.00184 -3.11762 D33 -0.89507 -0.00010 0.00000 -0.00275 -0.00275 -0.89782 D34 -3.08493 -0.00004 0.00000 0.00654 0.00653 -3.07840 D35 0.04497 -0.00007 0.00000 0.00656 0.00656 0.05153 D36 2.26568 -0.00008 0.00000 0.00565 0.00565 2.27134 D37 0.82535 0.00006 0.00000 0.00523 0.00523 0.83057 D38 -2.32794 0.00003 0.00000 0.00526 0.00526 -2.32268 D39 -0.10722 0.00002 0.00000 0.00435 0.00435 -0.10288 D40 -3.12229 0.00016 0.00000 0.01207 0.01207 -3.11022 D41 0.02232 0.00012 0.00000 0.01116 0.01117 0.03349 D42 -0.00085 0.00013 0.00000 0.00324 0.00325 0.00240 D43 -3.13943 0.00010 0.00000 0.00234 0.00235 -3.13708 D44 2.12140 -0.00007 0.00000 0.00148 0.00146 2.12286 D45 -1.01718 -0.00011 0.00000 0.00057 0.00056 -1.01662 D46 0.20084 -0.00013 0.00000 -0.00823 -0.00823 0.19261 D47 -2.15934 0.00009 0.00000 -0.00547 -0.00546 -2.16480 D48 -0.01510 0.00004 0.00000 -0.00305 -0.00305 -0.01815 D49 3.13723 0.00002 0.00000 -0.00308 -0.00308 3.13415 D50 3.13889 0.00008 0.00000 -0.00308 -0.00308 3.13581 D51 0.00803 0.00006 0.00000 -0.00311 -0.00311 0.00492 D52 1.21596 -0.00011 0.00000 -0.00464 -0.00464 1.21131 D53 -1.91490 -0.00013 0.00000 -0.00468 -0.00468 -1.91957 D54 -2.11446 -0.00002 0.00000 0.00088 0.00087 -2.11358 D55 0.18437 -0.00013 0.00000 -0.00804 -0.00802 0.17635 D56 0.12423 -0.00002 0.00000 0.00116 0.00115 0.12538 D57 2.42306 -0.00013 0.00000 -0.00776 -0.00774 2.41531 D58 -0.12597 0.00006 0.00000 0.01231 0.01229 -0.11367 D59 -0.64255 0.00016 0.00000 0.00658 0.00659 -0.63596 D60 0.40689 -0.00004 0.00000 0.01017 0.01015 0.41704 D61 -0.10969 0.00007 0.00000 0.00444 0.00444 -0.10525 D62 1.85312 -0.00021 0.00000 0.00126 0.00128 1.85441 D63 1.33654 -0.00010 0.00000 -0.00448 -0.00442 1.33212 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.021636 0.001800 NO RMS Displacement 0.005013 0.001200 NO Predicted change in Energy=-2.712353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207164 0.033721 1.464197 2 1 0 -0.877464 0.483223 2.197555 3 6 0 0.073315 -1.323741 1.507155 4 1 0 -0.392289 -1.961464 2.259233 5 6 0 0.842509 -1.912164 0.482167 6 1 0 0.960030 -2.989099 0.433536 7 6 0 1.274199 -1.096215 -0.560636 8 1 0 1.690254 -1.523133 -1.475224 9 6 0 1.548709 0.341223 -0.294539 10 6 0 0.728247 0.954327 0.782908 11 6 0 0.823622 2.244587 1.137158 12 1 0 0.223950 2.691471 1.916434 13 1 0 1.498255 2.945649 0.669059 14 6 0 2.499565 0.992830 -0.978221 15 1 0 2.755698 2.028623 -0.802359 16 1 0 3.087610 0.538573 -1.762606 17 16 0 -1.468525 -0.032871 -0.497155 18 8 0 -1.960532 1.300449 -0.613596 19 8 0 -0.461703 -0.756003 -1.291444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090491 0.000000 3 C 1.386800 2.155400 0.000000 4 H 2.155717 2.493130 1.090458 0.000000 5 C 2.419228 3.411561 1.410143 2.164514 0.000000 6 H 3.400300 4.306410 2.170793 2.493585 1.084419 7 C 2.751570 3.838215 2.402010 3.387846 1.392683 8 H 3.829384 4.909985 3.398358 4.298289 2.168270 9 C 2.504156 3.480950 2.862690 3.948619 2.485909 10 C 1.478737 2.191227 2.478520 3.454992 2.884488 11 C 2.461179 2.668434 3.665081 4.519774 4.208081 12 H 2.730204 2.483647 4.038828 4.706067 4.861399 13 H 3.466991 3.747517 4.578270 5.493867 4.905434 14 C 3.769837 4.663644 4.174959 5.250884 3.649323 15 H 4.230303 4.958590 4.875180 5.933293 4.565096 16 H 4.639253 5.604262 4.821362 5.876655 4.010685 17 S 2.332888 2.806629 2.839168 3.532057 3.135553 18 O 2.999354 3.121453 3.939606 4.620889 4.402115 19 O 2.877848 3.725809 2.905292 3.750367 2.486638 6 7 8 9 10 6 H 0.000000 7 C 2.161040 0.000000 8 H 2.515085 1.091711 0.000000 9 C 3.459434 1.487410 2.211306 0.000000 10 C 3.965652 2.511552 3.487467 1.486589 0.000000 11 C 5.282533 3.774451 4.665973 2.489639 1.341402 12 H 5.916898 4.646016 5.605023 3.488131 2.134682 13 H 5.963757 4.230723 4.960325 2.777428 2.138046 14 C 4.496553 2.457642 2.689250 1.340201 2.498124 15 H 5.470777 3.466681 3.768672 2.135889 2.788860 16 H 4.668416 2.721345 2.507154 2.135974 3.495581 17 S 3.937430 2.942324 3.627036 3.047081 2.727440 18 O 5.293996 4.026201 4.695025 3.651943 3.049518 19 O 3.159683 1.913943 2.291982 2.497895 2.940093 11 12 13 14 15 11 C 0.000000 12 H 1.080085 0.000000 13 H 1.079692 1.801223 0.000000 14 C 2.974980 4.054976 2.744021 0.000000 15 H 2.746140 3.773719 2.141768 1.081387 0.000000 16 H 4.055213 5.135256 3.772672 1.080466 1.803466 17 S 3.621012 4.013966 4.362731 4.126648 4.710305 18 O 3.421703 3.620492 4.039196 4.485537 4.775846 19 O 4.068625 4.758748 4.624634 3.453351 4.283109 16 17 18 19 16 H 0.000000 17 S 4.763012 0.000000 18 O 5.233012 1.425963 0.000000 19 O 3.807301 1.472246 2.633432 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268187 0.092429 1.460015 2 1 0 -0.828059 0.682132 2.186626 3 6 0 -0.185384 -1.286024 1.587392 4 1 0 -0.699447 -1.798414 2.401206 5 6 0 0.437224 -2.046122 0.575901 6 1 0 0.394945 -3.129474 0.598833 7 6 0 0.928753 -1.371424 -0.538886 8 1 0 1.231421 -1.912830 -1.437275 9 6 0 1.421702 0.023649 -0.386696 10 6 0 0.754683 0.819045 0.677436 11 6 0 1.053807 2.101002 0.935257 12 1 0 0.565688 2.680613 1.704916 13 1 0 1.798076 2.663159 0.391401 14 6 0 2.420764 0.482345 -1.153255 15 1 0 2.832800 1.477967 -1.061815 16 1 0 2.896066 -0.103150 -1.927006 17 16 0 -1.624268 0.087761 -0.438244 18 8 0 -1.923335 1.468973 -0.628462 19 8 0 -0.774587 -0.825670 -1.220033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000592 1.1000391 0.9333890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5303116395 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.001953 -0.000215 -0.008838 Ang= -1.04 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) = 0.955418952611E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203589 0.000039307 -0.000028045 2 1 -0.000058880 -0.000076079 -0.000109255 3 6 -0.000007148 -0.000110425 0.000047164 4 1 -0.000056570 -0.000011169 -0.000030243 5 6 -0.000319867 -0.000348096 -0.000016313 6 1 0.000004180 0.000002791 -0.000001479 7 6 0.000104067 0.000099300 -0.000174678 8 1 -0.000052356 -0.000086544 0.000006739 9 6 0.001255533 0.000344250 0.000160801 10 6 -0.000212488 0.000205350 -0.000278050 11 6 0.000041269 0.000109799 0.000146547 12 1 0.000050386 -0.000015955 0.000016778 13 1 -0.000060033 0.000005530 0.000007493 14 6 -0.000392254 -0.000052883 -0.000045917 15 1 -0.000049698 0.000080709 -0.000039845 16 1 0.000033642 -0.000030184 -0.000036761 17 16 0.000510568 -0.000259301 -0.000161905 18 8 -0.000110638 0.000132274 0.000042587 19 8 -0.000476124 -0.000028675 0.000494384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255533 RMS 0.000241583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438983 RMS 0.000105244 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02492 0.00097 0.00994 0.01015 0.01045 Eigenvalues --- 0.01294 0.01609 0.01796 0.02006 0.02237 Eigenvalues --- 0.02412 0.02495 0.02710 0.02902 0.03168 Eigenvalues --- 0.03496 0.03552 0.05718 0.06989 0.07311 Eigenvalues --- 0.07600 0.08439 0.08662 0.09037 0.10010 Eigenvalues --- 0.10566 0.10680 0.11083 0.11451 0.12382 Eigenvalues --- 0.13384 0.14086 0.15690 0.25417 0.25849 Eigenvalues --- 0.26568 0.26843 0.26947 0.27748 0.27839 Eigenvalues --- 0.27980 0.28248 0.31897 0.32988 0.33840 Eigenvalues --- 0.46922 0.52003 0.62129 0.70066 0.76331 Eigenvalues --- 0.76393 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D23 1 0.63424 0.31309 0.21082 -0.18981 -0.16751 D33 R14 D26 D4 D3 1 -0.16400 0.16221 0.15749 0.14447 0.13503 RFO step: Lambda0=4.297128170D-08 Lambda=-2.33400624D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404080 RMS(Int)= 0.00007587 Iteration 2 RMS(Cart)= 0.00009833 RMS(Int)= 0.00002153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 -0.00007 0.00000 -0.00018 -0.00018 2.06055 R2 2.62067 0.00015 0.00000 0.00029 0.00030 2.62097 R3 2.79441 0.00030 0.00000 0.00006 0.00007 2.79448 R4 4.40852 -0.00026 0.00000 -0.00229 -0.00228 4.40624 R5 2.06067 0.00001 0.00000 -0.00002 -0.00002 2.06064 R6 2.66478 0.00001 0.00000 -0.00016 -0.00014 2.66464 R7 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R8 2.63179 0.00025 0.00000 0.00039 0.00039 2.63218 R9 2.06303 0.00001 0.00000 0.00008 0.00008 2.06311 R10 2.81080 0.00034 0.00000 0.00069 0.00069 2.81148 R11 3.61683 -0.00005 0.00000 0.00195 0.00197 3.61880 R12 2.80925 0.00027 0.00000 0.00012 0.00010 2.80935 R13 2.53261 -0.00023 0.00000 -0.00010 -0.00010 2.53251 R14 4.72034 0.00022 0.00000 0.00479 0.00477 4.72511 R15 2.53488 0.00014 0.00000 -0.00010 -0.00010 2.53478 R16 5.15411 0.00001 0.00000 -0.00404 -0.00406 5.15006 R17 2.04106 -0.00002 0.00000 -0.00008 -0.00008 2.04098 R18 2.04032 -0.00004 0.00000 -0.00008 -0.00008 2.04024 R19 2.04353 0.00006 0.00000 0.00020 0.00020 2.04373 R20 2.04178 0.00006 0.00000 0.00014 0.00014 2.04192 R21 2.69468 0.00016 0.00000 0.00028 0.00028 2.69496 R22 2.78214 -0.00044 0.00000 -0.00035 -0.00035 2.78179 A1 2.10246 -0.00007 0.00000 0.00001 0.00001 2.10247 A2 2.02867 -0.00002 0.00000 0.00043 0.00042 2.02910 A3 1.81813 -0.00002 0.00000 -0.00109 -0.00106 1.81707 A4 2.08947 0.00013 0.00000 -0.00064 -0.00064 2.08882 A5 1.67846 -0.00010 0.00000 0.00238 0.00236 1.68082 A6 2.10303 -0.00002 0.00000 -0.00012 -0.00012 2.10291 A7 2.09008 0.00001 0.00000 -0.00012 -0.00013 2.08994 A8 2.08310 0.00000 0.00000 0.00012 0.00013 2.08323 A9 2.10146 0.00004 0.00000 0.00022 0.00023 2.10169 A10 2.05880 -0.00008 0.00000 -0.00017 -0.00019 2.05860 A11 2.11142 0.00004 0.00000 -0.00020 -0.00019 2.11122 A12 2.11333 -0.00014 0.00000 -0.00118 -0.00117 2.11216 A13 2.08226 0.00019 0.00000 0.00248 0.00248 2.08473 A14 1.67993 -0.00019 0.00000 -0.00520 -0.00522 1.67470 A15 2.04593 -0.00002 0.00000 -0.00018 -0.00019 2.04574 A16 1.66622 0.00006 0.00000 0.00043 0.00046 1.66668 A17 2.01127 -0.00016 0.00000 -0.00004 -0.00008 2.01119 A18 2.10545 0.00005 0.00000 0.00023 0.00024 2.10569 A19 2.16613 0.00011 0.00000 0.00002 0.00002 2.16615 A20 1.59702 -0.00017 0.00000 0.00585 0.00579 1.60281 A21 2.19075 0.00003 0.00000 -0.01230 -0.01226 2.17849 A22 2.01118 -0.00004 0.00000 -0.00001 -0.00006 2.01112 A23 2.12014 0.00000 0.00000 -0.00053 -0.00051 2.11963 A24 2.15180 0.00003 0.00000 0.00053 0.00056 2.15236 A25 1.52587 0.00002 0.00000 -0.00703 -0.00707 1.51880 A26 2.12864 0.00004 0.00000 0.00791 0.00794 2.13658 A27 2.15201 -0.00001 0.00000 -0.00007 -0.00007 2.15194 A28 2.15855 0.00003 0.00000 0.00016 0.00016 2.15871 A29 1.97258 -0.00002 0.00000 -0.00009 -0.00009 1.97250 A30 2.15410 -0.00001 0.00000 -0.00012 -0.00012 2.15398 A31 2.15564 0.00000 0.00000 0.00008 0.00008 2.15572 A32 1.97344 0.00001 0.00000 0.00004 0.00004 1.97348 A33 1.80135 0.00001 0.00000 -0.00052 -0.00051 1.80084 A34 1.66880 0.00003 0.00000 0.00128 0.00119 1.66999 A35 1.54859 -0.00002 0.00000 -0.00778 -0.00776 1.54082 A36 1.45068 0.00004 0.00000 0.00851 0.00846 1.45914 A37 2.27992 0.00008 0.00000 0.00000 0.00003 2.27995 A38 2.09620 0.00013 0.00000 -0.00342 -0.00354 2.09266 A39 1.69042 0.00010 0.00000 -0.01109 -0.01113 1.67929 D1 0.02657 -0.00004 0.00000 0.00050 0.00050 0.02707 D2 3.04066 -0.00010 0.00000 -0.00057 -0.00057 3.04009 D3 2.78161 0.00008 0.00000 -0.00002 -0.00001 2.78160 D4 -0.48749 0.00002 0.00000 -0.00109 -0.00109 -0.48857 D5 -1.90099 0.00007 0.00000 0.00022 0.00021 -1.90079 D6 1.11310 0.00001 0.00000 -0.00084 -0.00087 1.11223 D7 -3.05298 0.00003 0.00000 0.01099 0.01101 -3.04198 D8 0.10004 0.00003 0.00000 0.01185 0.01185 0.11189 D9 0.45932 -0.00007 0.00000 0.01157 0.01158 0.47090 D10 -2.67085 -0.00008 0.00000 0.01243 0.01242 -2.65842 D11 0.88395 -0.00003 0.00000 0.01482 0.01482 0.89877 D12 -3.05978 0.00007 0.00000 0.01517 0.01517 -3.04461 D13 3.04097 -0.00014 0.00000 0.01539 0.01540 3.05637 D14 -0.90277 -0.00005 0.00000 0.01574 0.01576 -0.88701 D15 -3.00167 0.00005 0.00000 -0.00182 -0.00181 -3.00348 D16 -0.02090 0.00006 0.00000 -0.00294 -0.00294 -0.02384 D17 0.01388 -0.00001 0.00000 -0.00289 -0.00289 0.01099 D18 2.99465 0.00000 0.00000 -0.00402 -0.00402 2.99063 D19 -2.91989 0.00007 0.00000 0.00108 0.00109 -2.91880 D20 0.53628 -0.00005 0.00000 -0.00301 -0.00301 0.53326 D21 -1.17016 0.00000 0.00000 -0.00195 -0.00191 -1.17208 D22 0.05992 0.00008 0.00000 -0.00001 -0.00001 0.05991 D23 -2.76710 -0.00004 0.00000 -0.00410 -0.00411 -2.77121 D24 1.80965 0.00001 0.00000 -0.00304 -0.00301 1.80664 D25 -0.52938 0.00003 0.00000 0.01344 0.01343 -0.51594 D26 2.58569 0.00019 0.00000 0.02170 0.02172 2.60741 D27 2.91480 -0.00007 0.00000 0.00970 0.00968 2.92448 D28 -0.25331 0.00009 0.00000 0.01797 0.01797 -0.23534 D29 1.10948 0.00011 0.00000 0.02184 0.02182 1.13129 D30 -3.04165 -0.00005 0.00000 0.01977 0.01976 -3.02189 D31 0.03563 0.00003 0.00000 -0.01695 -0.01695 0.01868 D32 -3.11762 0.00003 0.00000 -0.01783 -0.01782 -3.13544 D33 -0.89782 0.00012 0.00000 -0.01306 -0.01304 -0.91086 D34 -3.07840 -0.00015 0.00000 -0.02554 -0.02556 -3.10396 D35 0.05153 -0.00014 0.00000 -0.02643 -0.02643 0.02510 D36 2.27134 -0.00005 0.00000 -0.02166 -0.02165 2.24969 D37 0.83057 -0.00010 0.00000 -0.01400 -0.01403 0.81655 D38 -2.32268 -0.00009 0.00000 -0.01489 -0.01490 -2.33758 D39 -0.10288 -0.00001 0.00000 -0.01012 -0.01012 -0.11299 D40 -3.11022 -0.00013 0.00000 -0.00897 -0.00898 -3.11920 D41 0.03349 -0.00008 0.00000 -0.00912 -0.00914 0.02435 D42 0.00240 0.00005 0.00000 0.00007 0.00007 0.00247 D43 -3.13708 0.00009 0.00000 -0.00009 -0.00009 -3.13717 D44 2.12286 -0.00007 0.00000 -0.00488 -0.00487 2.11799 D45 -1.01662 -0.00002 0.00000 -0.00504 -0.00503 -1.02165 D46 0.19261 0.00005 0.00000 0.01866 0.01865 0.21126 D47 -2.16480 0.00004 0.00000 0.02183 0.02182 -2.14298 D48 -0.01815 0.00007 0.00000 0.00086 0.00085 -0.01730 D49 3.13415 0.00006 0.00000 0.00059 0.00059 3.13473 D50 3.13581 0.00006 0.00000 0.00179 0.00177 3.13758 D51 0.00492 0.00005 0.00000 0.00152 0.00151 0.00643 D52 1.21131 -0.00004 0.00000 0.00450 0.00451 1.21583 D53 -1.91957 -0.00005 0.00000 0.00423 0.00425 -1.91532 D54 -2.11358 -0.00003 0.00000 0.01720 0.01722 -2.09636 D55 0.17635 0.00005 0.00000 0.01746 0.01748 0.19383 D56 0.12538 0.00005 0.00000 0.01598 0.01598 0.14136 D57 2.41531 0.00012 0.00000 0.01623 0.01624 2.43155 D58 -0.11367 -0.00004 0.00000 -0.02232 -0.02230 -0.13597 D59 -0.63596 -0.00012 0.00000 -0.01350 -0.01345 -0.64941 D60 0.41704 0.00004 0.00000 -0.01889 -0.01891 0.39813 D61 -0.10525 -0.00004 0.00000 -0.01007 -0.01005 -0.11530 D62 1.85441 0.00003 0.00000 -0.02182 -0.02184 1.83256 D63 1.33212 -0.00005 0.00000 -0.01299 -0.01299 1.31913 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.056914 0.001800 NO RMS Displacement 0.014052 0.001200 NO Predicted change in Energy=-1.178765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211992 0.033737 1.462525 2 1 0 -0.887453 0.483894 2.190584 3 6 0 0.068075 -1.323866 1.508660 4 1 0 -0.403408 -1.960886 2.257645 5 6 0 0.843971 -1.913160 0.489342 6 1 0 0.963281 -2.990009 0.443193 7 6 0 1.279515 -1.098540 -0.553174 8 1 0 1.700306 -1.527869 -1.464509 9 6 0 1.546756 0.341775 -0.293283 10 6 0 0.729302 0.953056 0.787553 11 6 0 0.832318 2.240091 1.151069 12 1 0 0.235698 2.684671 1.933936 13 1 0 1.510774 2.940673 0.687903 14 6 0 2.482468 0.999786 -0.991470 15 1 0 2.727232 2.040155 -0.826095 16 1 0 3.068529 0.546762 -1.778149 17 16 0 -1.458774 -0.028837 -0.506831 18 8 0 -1.930415 1.310829 -0.635814 19 8 0 -0.457896 -0.772273 -1.289462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090394 0.000000 3 C 1.386957 2.155470 0.000000 4 H 2.155777 2.493140 1.090445 0.000000 5 C 2.419204 3.411439 1.410067 2.164516 0.000000 6 H 3.400491 4.306575 2.170863 2.493826 1.084421 7 C 2.751306 3.837715 2.401982 3.387709 1.392890 8 H 3.829233 4.909521 3.397871 4.297389 2.167785 9 C 2.504186 3.480685 2.864935 3.951281 2.488200 10 C 1.478773 2.191462 2.478223 3.454745 2.883968 11 C 2.460810 2.668789 3.662475 4.516607 4.205652 12 H 2.729489 2.484101 4.034517 4.700473 4.857664 13 H 3.466734 3.747707 4.576168 5.491217 4.903442 14 C 3.770339 4.663473 4.180825 5.258384 3.655506 15 H 4.231139 4.958654 4.882502 5.942953 4.572280 16 H 4.639718 5.603980 4.827534 5.884750 4.017635 17 S 2.331683 2.804523 2.840875 3.533969 3.137780 18 O 2.997827 3.124118 3.941364 4.626875 4.399692 19 O 2.878117 3.724674 2.900067 3.741355 2.482060 6 7 8 9 10 6 H 0.000000 7 C 2.161112 0.000000 8 H 2.514038 1.091751 0.000000 9 C 3.461737 1.487773 2.211542 0.000000 10 C 3.964983 2.511838 3.488499 1.486642 0.000000 11 C 5.279411 3.775035 4.668209 2.490015 1.341348 12 H 5.912164 4.646284 5.607138 3.488343 2.134556 13 H 5.960924 4.231902 4.963534 2.778181 2.138048 14 C 4.503848 2.458083 2.687858 1.340149 2.498139 15 H 5.479522 3.467243 3.767352 2.135862 2.788793 16 H 4.677091 2.721792 2.504895 2.136034 3.495695 17 S 3.941755 2.940177 3.625470 3.035814 2.725293 18 O 5.294803 4.014416 4.682636 3.625894 3.037774 19 O 3.152806 1.914985 2.293339 2.500421 2.949609 11 12 13 14 15 11 C 0.000000 12 H 1.080041 0.000000 13 H 1.079648 1.801098 0.000000 14 C 2.975202 4.055220 2.744363 0.000000 15 H 2.745879 3.773713 2.140769 1.081493 0.000000 16 H 4.055653 5.135675 3.773437 1.080538 1.803639 17 S 3.625709 4.023892 4.366188 4.101991 4.680310 18 O 3.418942 3.630854 4.031178 4.438105 4.718240 19 O 4.085974 4.777220 4.644525 3.445974 4.274284 16 17 18 19 16 H 0.000000 17 S 4.737514 0.000000 18 O 5.184416 1.426109 0.000000 19 O 3.796623 1.472061 2.633417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266298 0.089353 1.462932 2 1 0 -0.815939 0.686052 2.191495 3 6 0 -0.209235 -1.291112 1.584219 4 1 0 -0.734104 -1.797427 2.394915 5 6 0 0.399748 -2.057961 0.569640 6 1 0 0.338928 -3.140515 0.588292 7 6 0 0.901180 -1.387429 -0.543507 8 1 0 1.192772 -1.931618 -1.443925 9 6 0 1.414390 0.000712 -0.391354 10 6 0 0.771627 0.799599 0.685093 11 6 0 1.104094 2.070025 0.958400 12 1 0 0.634370 2.651216 1.738185 13 1 0 1.859743 2.620642 0.418534 14 6 0 2.402847 0.453330 -1.174992 15 1 0 2.823203 1.446142 -1.089839 16 1 0 2.860573 -0.134632 -1.957520 17 16 0 -1.618595 0.123819 -0.436238 18 8 0 -1.872065 1.513814 -0.629767 19 8 0 -0.799452 -0.818821 -1.215597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2930847 1.1052938 0.9381956 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6273161690 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.002464 -0.001517 0.010002 Ang= -1.19 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) = 0.954671626715E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189680 -0.000014929 -0.000115685 2 1 -0.000027499 -0.000049683 -0.000047083 3 6 -0.000082748 -0.000055063 0.000004290 4 1 -0.000011969 -0.000009020 -0.000006720 5 6 -0.000144007 -0.000104059 -0.000023881 6 1 0.000016653 0.000001639 0.000010258 7 6 0.000059552 -0.000083274 -0.000029226 8 1 0.000009754 -0.000039902 0.000031446 9 6 0.000742935 0.000025124 -0.000118168 10 6 -0.000080960 0.000168531 -0.000223652 11 6 0.000082393 0.000137462 0.000127952 12 1 0.000013115 -0.000001439 0.000000146 13 1 -0.000016584 -0.000000360 0.000020089 14 6 -0.000203379 -0.000051595 0.000037238 15 1 0.000005428 0.000034914 0.000012900 16 1 -0.000017258 -0.000009926 -0.000055902 17 16 0.000080748 -0.000491441 0.000119190 18 8 -0.000149950 0.000131757 -0.000061417 19 8 -0.000086544 0.000411262 0.000318223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742935 RMS 0.000158958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250737 RMS 0.000076504 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02562 0.00218 0.00973 0.01014 0.01040 Eigenvalues --- 0.01279 0.01538 0.01801 0.01924 0.02238 Eigenvalues --- 0.02405 0.02469 0.02707 0.02899 0.03163 Eigenvalues --- 0.03504 0.03555 0.05722 0.07005 0.07294 Eigenvalues --- 0.07552 0.08439 0.08661 0.09007 0.10010 Eigenvalues --- 0.10565 0.10680 0.11083 0.11452 0.12311 Eigenvalues --- 0.13383 0.14080 0.15580 0.25405 0.25849 Eigenvalues --- 0.26559 0.26843 0.26947 0.27745 0.27836 Eigenvalues --- 0.27979 0.28246 0.31864 0.32975 0.33839 Eigenvalues --- 0.46910 0.51993 0.62129 0.70056 0.76313 Eigenvalues --- 0.76389 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D23 1 0.63366 0.31774 0.21086 -0.18944 -0.16712 D33 R14 D26 D4 D3 1 -0.16411 0.16410 0.15367 0.14460 0.13499 RFO step: Lambda0=7.294509302D-09 Lambda=-9.08264480D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435748 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06055 -0.00003 0.00000 0.00006 0.00006 2.06060 R2 2.62097 0.00007 0.00000 0.00030 0.00030 2.62127 R3 2.79448 0.00025 0.00000 0.00072 0.00072 2.79520 R4 4.40624 -0.00021 0.00000 -0.00230 -0.00230 4.40395 R5 2.06064 0.00001 0.00000 -0.00001 -0.00001 2.06063 R6 2.66464 0.00001 0.00000 -0.00032 -0.00031 2.66433 R7 2.04926 0.00000 0.00000 -0.00002 -0.00002 2.04924 R8 2.63218 0.00007 0.00000 0.00022 0.00022 2.63241 R9 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06308 R10 2.81148 0.00010 0.00000 0.00068 0.00067 2.81216 R11 3.61880 -0.00001 0.00000 -0.00121 -0.00121 3.61759 R12 2.80935 0.00024 0.00000 0.00037 0.00037 2.80972 R13 2.53251 -0.00016 0.00000 -0.00039 -0.00039 2.53212 R14 4.72511 0.00003 0.00000 -0.00255 -0.00255 4.72257 R15 2.53478 0.00018 0.00000 0.00004 0.00004 2.53482 R16 5.15006 0.00013 0.00000 0.00013 0.00012 5.15018 R17 2.04098 -0.00001 0.00000 0.00000 0.00000 2.04098 R18 2.04024 -0.00002 0.00000 -0.00012 -0.00012 2.04012 R19 2.04373 0.00004 0.00000 0.00013 0.00013 2.04386 R20 2.04192 0.00004 0.00000 0.00014 0.00014 2.04206 R21 2.69496 0.00018 0.00000 0.00017 0.00017 2.69513 R22 2.78179 -0.00024 0.00000 -0.00074 -0.00074 2.78106 A1 2.10247 -0.00004 0.00000 -0.00071 -0.00071 2.10177 A2 2.02910 0.00003 0.00000 -0.00028 -0.00028 2.02881 A3 1.81707 -0.00004 0.00000 0.00053 0.00054 1.81760 A4 2.08882 0.00002 0.00000 0.00108 0.00108 2.08991 A5 1.68082 -0.00006 0.00000 -0.00126 -0.00126 1.67955 A6 2.10291 -0.00001 0.00000 -0.00001 -0.00001 2.10290 A7 2.08994 0.00002 0.00000 -0.00025 -0.00025 2.08969 A8 2.08323 -0.00001 0.00000 0.00027 0.00027 2.08350 A9 2.10169 0.00000 0.00000 0.00022 0.00023 2.10192 A10 2.05860 -0.00002 0.00000 -0.00001 -0.00001 2.05859 A11 2.11122 0.00002 0.00000 -0.00002 -0.00002 2.11121 A12 2.11216 -0.00005 0.00000 -0.00063 -0.00062 2.11153 A13 2.08473 0.00014 0.00000 0.00049 0.00049 2.08522 A14 1.67470 -0.00014 0.00000 0.00026 0.00025 1.67495 A15 2.04574 -0.00007 0.00000 0.00022 0.00022 2.04596 A16 1.66668 0.00011 0.00000 0.00040 0.00040 1.66709 A17 2.01119 -0.00011 0.00000 -0.00089 -0.00089 2.01030 A18 2.10569 0.00004 0.00000 0.00033 0.00033 2.10601 A19 2.16615 0.00006 0.00000 0.00059 0.00059 2.16674 A20 1.60281 -0.00016 0.00000 -0.00346 -0.00347 1.59935 A21 2.17849 0.00007 0.00000 0.00196 0.00196 2.18046 A22 2.01112 -0.00002 0.00000 0.00017 0.00016 2.01128 A23 2.11963 0.00003 0.00000 -0.00032 -0.00032 2.11931 A24 2.15236 -0.00001 0.00000 0.00015 0.00015 2.15252 A25 1.51880 0.00005 0.00000 0.00364 0.00363 1.52243 A26 2.13658 0.00005 0.00000 -0.00272 -0.00272 2.13386 A27 2.15194 -0.00001 0.00000 0.00002 0.00002 2.15196 A28 2.15871 0.00002 0.00000 0.00014 0.00014 2.15885 A29 1.97250 -0.00002 0.00000 -0.00016 -0.00016 1.97234 A30 2.15398 0.00000 0.00000 -0.00006 -0.00006 2.15392 A31 2.15572 -0.00001 0.00000 -0.00001 -0.00001 2.15571 A32 1.97348 0.00001 0.00000 0.00007 0.00007 1.97355 A33 1.80084 0.00006 0.00000 -0.00019 -0.00019 1.80065 A34 1.66999 -0.00006 0.00000 -0.00107 -0.00108 1.66891 A35 1.54082 0.00006 0.00000 0.00266 0.00266 1.54349 A36 1.45914 -0.00009 0.00000 -0.00394 -0.00394 1.45520 A37 2.27995 0.00000 0.00000 0.00066 0.00067 2.28062 A38 2.09266 0.00018 0.00000 0.00251 0.00249 2.09515 A39 1.67929 0.00020 0.00000 0.00531 0.00531 1.68460 D1 0.02707 -0.00002 0.00000 0.00051 0.00051 0.02758 D2 3.04009 -0.00004 0.00000 0.00062 0.00062 3.04071 D3 2.78160 0.00002 0.00000 0.00072 0.00072 2.78232 D4 -0.48857 0.00001 0.00000 0.00083 0.00083 -0.48774 D5 -1.90079 0.00008 0.00000 0.00095 0.00094 -1.89985 D6 1.11223 0.00006 0.00000 0.00106 0.00106 1.11328 D7 -3.04198 0.00000 0.00000 -0.00517 -0.00517 -3.04715 D8 0.11189 0.00001 0.00000 -0.00453 -0.00453 0.10736 D9 0.47090 -0.00003 0.00000 -0.00526 -0.00526 0.46563 D10 -2.65842 -0.00002 0.00000 -0.00462 -0.00463 -2.66305 D11 0.89877 0.00000 0.00000 -0.00610 -0.00610 0.89267 D12 -3.04461 -0.00001 0.00000 -0.00590 -0.00589 -3.05050 D13 3.05637 -0.00008 0.00000 -0.00718 -0.00717 3.04920 D14 -0.88701 -0.00009 0.00000 -0.00697 -0.00697 -0.89398 D15 -3.00348 0.00004 0.00000 0.00072 0.00072 -3.00276 D16 -0.02384 0.00004 0.00000 0.00210 0.00210 -0.02175 D17 0.01099 0.00002 0.00000 0.00081 0.00081 0.01180 D18 2.99063 0.00003 0.00000 0.00219 0.00219 2.99282 D19 -2.91880 0.00004 0.00000 -0.00006 -0.00006 -2.91886 D20 0.53326 -0.00001 0.00000 -0.00041 -0.00041 0.53285 D21 -1.17208 0.00006 0.00000 0.00044 0.00044 -1.17164 D22 0.05991 0.00004 0.00000 0.00134 0.00134 0.06126 D23 -2.77121 -0.00001 0.00000 0.00099 0.00099 -2.77021 D24 1.80664 0.00006 0.00000 0.00184 0.00185 1.80848 D25 -0.51594 0.00002 0.00000 -0.00396 -0.00396 -0.51990 D26 2.60741 0.00009 0.00000 -0.00233 -0.00233 2.60508 D27 2.92448 -0.00003 0.00000 -0.00414 -0.00414 2.92034 D28 -0.23534 0.00005 0.00000 -0.00252 -0.00252 -0.23786 D29 1.13129 -0.00003 0.00000 -0.00798 -0.00798 1.12331 D30 -3.02189 -0.00009 0.00000 -0.00850 -0.00850 -3.03039 D31 0.01868 0.00000 0.00000 0.00646 0.00646 0.02515 D32 -3.13544 -0.00001 0.00000 0.00581 0.00581 -3.12963 D33 -0.91086 0.00009 0.00000 0.00528 0.00528 -0.90558 D34 -3.10396 -0.00008 0.00000 0.00478 0.00478 -3.09918 D35 0.02510 -0.00009 0.00000 0.00413 0.00412 0.02922 D36 2.24969 0.00002 0.00000 0.00359 0.00360 2.25328 D37 0.81655 -0.00007 0.00000 0.00503 0.00503 0.82157 D38 -2.33758 -0.00008 0.00000 0.00438 0.00437 -2.33320 D39 -0.11299 0.00003 0.00000 0.00385 0.00384 -0.10915 D40 -3.11920 -0.00002 0.00000 0.00135 0.00135 -3.11785 D41 0.02435 0.00001 0.00000 0.00167 0.00167 0.02601 D42 0.00247 0.00006 0.00000 0.00311 0.00311 0.00558 D43 -3.13717 0.00009 0.00000 0.00342 0.00342 -3.13374 D44 2.11799 -0.00004 0.00000 0.00026 0.00025 2.11824 D45 -1.02165 -0.00002 0.00000 0.00057 0.00057 -1.02108 D46 0.21126 -0.00003 0.00000 -0.00704 -0.00704 0.20422 D47 -2.14298 -0.00001 0.00000 -0.00582 -0.00582 -2.14880 D48 -0.01730 0.00004 0.00000 -0.00127 -0.00127 -0.01857 D49 3.13473 0.00003 0.00000 -0.00102 -0.00103 3.13371 D50 3.13758 0.00005 0.00000 -0.00058 -0.00058 3.13700 D51 0.00643 0.00004 0.00000 -0.00033 -0.00034 0.00609 D52 1.21583 -0.00007 0.00000 -0.00366 -0.00366 1.21217 D53 -1.91532 -0.00008 0.00000 -0.00342 -0.00342 -1.91874 D54 -2.09636 -0.00003 0.00000 -0.00735 -0.00735 -2.10371 D55 0.19383 -0.00003 0.00000 -0.00660 -0.00659 0.18724 D56 0.14136 0.00003 0.00000 -0.00555 -0.00555 0.13581 D57 2.43155 0.00003 0.00000 -0.00480 -0.00480 2.42675 D58 -0.13597 0.00006 0.00000 0.00871 0.00872 -0.12725 D59 -0.64941 -0.00003 0.00000 0.00465 0.00466 -0.64475 D60 0.39813 0.00009 0.00000 0.00779 0.00779 0.40592 D61 -0.11530 0.00001 0.00000 0.00373 0.00373 -0.11157 D62 1.83256 0.00009 0.00000 0.00773 0.00772 1.84029 D63 1.31913 0.00001 0.00000 0.00366 0.00366 1.32280 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.019025 0.001800 NO RMS Displacement 0.004358 0.001200 NO Predicted change in Energy=-4.542581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210328 0.033664 1.462511 2 1 0 -0.884028 0.483610 2.192375 3 6 0 0.068606 -1.324362 1.507791 4 1 0 -0.402327 -1.961185 2.257281 5 6 0 0.842480 -1.913618 0.487143 6 1 0 0.960480 -2.990541 0.439632 7 6 0 1.279324 -1.098134 -0.554311 8 1 0 1.698567 -1.527474 -1.466333 9 6 0 1.549749 0.341671 -0.292851 10 6 0 0.729618 0.953702 0.785802 11 6 0 0.829424 2.241721 1.146804 12 1 0 0.230509 2.686774 1.927646 13 1 0 1.507091 2.942796 0.683371 14 6 0 2.488133 0.998098 -0.988537 15 1 0 2.735757 2.037494 -0.820851 16 1 0 3.073658 0.544840 -1.775582 17 16 0 -1.460882 -0.030352 -0.502965 18 8 0 -1.940482 1.307083 -0.626663 19 8 0 -0.457062 -0.765798 -1.288638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090424 0.000000 3 C 1.387116 2.155211 0.000000 4 H 2.155910 2.492644 1.090439 0.000000 5 C 2.419019 3.411062 1.409901 2.164530 0.000000 6 H 3.400425 4.306279 2.170841 2.494125 1.084410 7 C 2.750928 3.837485 2.401933 3.387899 1.393009 8 H 3.828728 4.909215 3.397563 4.297343 2.167501 9 C 2.504802 3.481345 2.865617 3.951825 2.488966 10 C 1.479156 2.191640 2.479472 3.455881 2.885040 11 C 2.460948 2.668349 3.664165 4.518272 4.207393 12 H 2.729410 2.483184 4.036299 4.702410 4.859337 13 H 3.466934 3.747283 4.577941 5.492913 4.905605 14 C 3.770870 4.664158 4.180859 5.258084 3.655667 15 H 4.231843 4.959529 4.882453 5.942382 4.572377 16 H 4.640163 5.604615 4.827504 5.884438 4.017723 17 S 2.330468 2.803886 2.838474 3.530951 3.135679 18 O 2.996611 3.121086 3.939141 4.622189 4.399813 19 O 2.875559 3.723006 2.899713 3.742391 2.481874 6 7 8 9 10 6 H 0.000000 7 C 2.161200 0.000000 8 H 2.513571 1.091732 0.000000 9 C 3.462283 1.488130 2.211992 0.000000 10 C 3.966129 2.511595 3.488152 1.486838 0.000000 11 C 5.281461 3.775028 4.668053 2.490313 1.341371 12 H 5.914300 4.646037 5.606618 3.488625 2.134586 13 H 5.963445 4.232358 4.963990 2.778611 2.138095 14 C 4.503625 2.458447 2.688907 1.339941 2.498524 15 H 5.479193 3.467622 3.768475 2.135700 2.789361 16 H 4.676710 2.722224 2.506192 2.135900 3.496052 17 S 3.938807 2.941348 3.626509 3.040797 2.725358 18 O 5.293594 4.019634 4.688543 3.636641 3.041278 19 O 3.153700 1.914346 2.293133 2.499074 2.944179 11 12 13 14 15 11 C 0.000000 12 H 1.080040 0.000000 13 H 1.079587 1.800952 0.000000 14 C 2.976171 4.056182 2.745828 0.000000 15 H 2.747268 3.775191 2.142867 1.081563 0.000000 16 H 4.056640 5.136660 3.775020 1.080612 1.803802 17 S 3.623473 4.018887 4.365303 4.109527 4.689224 18 O 3.419227 3.625086 4.034539 4.454105 4.736921 19 O 4.078185 4.768385 4.636851 3.446094 4.274502 16 17 18 19 16 H 0.000000 17 S 4.744729 0.000000 18 O 5.200253 1.426201 0.000000 19 O 3.797482 1.471672 2.633550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269934 0.090106 1.460590 2 1 0 -0.823971 0.684556 2.187706 3 6 0 -0.206412 -1.290050 1.583980 4 1 0 -0.730677 -1.797769 2.394181 5 6 0 0.408767 -2.054944 0.571896 6 1 0 0.352885 -3.137742 0.591121 7 6 0 0.911820 -1.382887 -0.539747 8 1 0 1.208374 -1.926867 -1.438647 9 6 0 1.419415 0.007626 -0.386930 10 6 0 0.765341 0.805800 0.683487 11 6 0 1.086154 2.080025 0.953130 12 1 0 0.607837 2.660638 1.728106 13 1 0 1.839818 2.634657 0.414723 14 6 0 2.410595 0.462730 -1.165314 15 1 0 2.827564 1.456884 -1.078290 16 1 0 2.874082 -0.124180 -1.945339 17 16 0 -1.619124 0.112371 -0.439482 18 8 0 -1.887983 1.499865 -0.630863 19 8 0 -0.787567 -0.819683 -1.217689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954159 1.1039379 0.9366556 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6071769074 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000684 0.001375 -0.003131 Ang= 0.40 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) = 0.954112462387E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163354 0.000028154 -0.000193925 2 1 -0.000027802 -0.000014444 -0.000057719 3 6 -0.000014475 0.000077940 0.000012350 4 1 -0.000010496 -0.000001042 -0.000007184 5 6 0.000009129 -0.000047662 0.000011292 6 1 0.000001998 0.000003777 -0.000001755 7 6 -0.000008616 0.000125214 -0.000067235 8 1 0.000039571 0.000007235 0.000011668 9 6 0.000300291 -0.000242718 0.000044046 10 6 0.000013580 -0.000066261 -0.000018576 11 6 0.000069356 0.000068510 0.000087681 12 1 0.000012385 -0.000005906 0.000018940 13 1 -0.000007400 0.000010916 -0.000016936 14 6 -0.000078686 0.000055289 -0.000047215 15 1 -0.000016050 0.000005771 -0.000021250 16 1 0.000012917 -0.000004894 0.000015191 17 16 -0.000072246 -0.000083088 0.000220132 18 8 -0.000105423 0.000042639 -0.000034823 19 8 0.000045320 0.000040572 0.000045316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300291 RMS 0.000080328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165744 RMS 0.000042140 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02584 0.00226 0.00905 0.01017 0.01085 Eigenvalues --- 0.01254 0.01449 0.01814 0.01860 0.02240 Eigenvalues --- 0.02382 0.02455 0.02703 0.02901 0.03154 Eigenvalues --- 0.03487 0.03560 0.05727 0.06976 0.07232 Eigenvalues --- 0.07505 0.08439 0.08661 0.09001 0.10007 Eigenvalues --- 0.10561 0.10681 0.11082 0.11443 0.12139 Eigenvalues --- 0.13383 0.14076 0.15236 0.25387 0.25850 Eigenvalues --- 0.26575 0.26843 0.26947 0.27748 0.27838 Eigenvalues --- 0.27978 0.28247 0.31850 0.32955 0.33836 Eigenvalues --- 0.46866 0.51955 0.62126 0.70055 0.76274 Eigenvalues --- 0.76384 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 R14 1 0.63180 0.32476 0.21414 -0.18814 0.17336 D33 D23 D26 D4 D3 1 -0.16837 -0.16817 0.15227 0.14408 0.13562 RFO step: Lambda0=1.147734519D-07 Lambda=-2.71879197D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162780 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06060 -0.00003 0.00000 0.00006 0.00006 2.06066 R2 2.62127 -0.00003 0.00000 0.00000 0.00000 2.62127 R3 2.79520 0.00001 0.00000 0.00009 0.00009 2.79529 R4 4.40395 -0.00017 0.00000 -0.00160 -0.00160 4.40234 R5 2.06063 0.00000 0.00000 -0.00001 -0.00001 2.06062 R6 2.66433 0.00004 0.00000 0.00011 0.00011 2.66444 R7 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R8 2.63241 0.00002 0.00000 -0.00007 -0.00007 2.63234 R9 2.06308 0.00000 0.00000 -0.00003 -0.00003 2.06305 R10 2.81216 -0.00013 0.00000 -0.00058 -0.00058 2.81157 R11 3.61759 0.00000 0.00000 0.00186 0.00186 3.61945 R12 2.80972 0.00008 0.00000 0.00009 0.00009 2.80980 R13 2.53212 0.00000 0.00000 0.00001 0.00001 2.53213 R14 4.72257 0.00002 0.00000 -0.00043 -0.00043 4.72214 R15 2.53482 0.00010 0.00000 0.00006 0.00006 2.53488 R16 5.15018 0.00010 0.00000 0.00062 0.00062 5.15080 R17 2.04098 0.00000 0.00000 0.00001 0.00001 2.04099 R18 2.04012 0.00001 0.00000 0.00003 0.00003 2.04015 R19 2.04386 0.00000 0.00000 -0.00003 -0.00003 2.04383 R20 2.04206 0.00000 0.00000 -0.00001 -0.00001 2.04205 R21 2.69513 0.00008 0.00000 -0.00003 -0.00003 2.69510 R22 2.78106 0.00008 0.00000 -0.00035 -0.00035 2.78071 A1 2.10177 0.00001 0.00000 -0.00007 -0.00007 2.10170 A2 2.02881 0.00005 0.00000 0.00019 0.00019 2.02901 A3 1.81760 -0.00006 0.00000 -0.00031 -0.00031 1.81729 A4 2.08991 -0.00007 0.00000 -0.00032 -0.00032 2.08959 A5 1.67955 -0.00003 0.00000 0.00003 0.00003 1.67958 A6 2.10290 -0.00002 0.00000 0.00000 0.00000 2.10290 A7 2.08969 0.00004 0.00000 0.00002 0.00002 2.08971 A8 2.08350 -0.00002 0.00000 -0.00005 -0.00005 2.08345 A9 2.10192 0.00001 0.00000 -0.00006 -0.00006 2.10185 A10 2.05859 -0.00002 0.00000 0.00010 0.00010 2.05869 A11 2.11121 0.00001 0.00000 -0.00003 -0.00003 2.11118 A12 2.11153 0.00002 0.00000 0.00008 0.00008 2.11161 A13 2.08522 0.00000 0.00000 -0.00026 -0.00026 2.08496 A14 1.67495 -0.00009 0.00000 0.00024 0.00024 1.67520 A15 2.04596 -0.00002 0.00000 0.00012 0.00012 2.04608 A16 1.66709 0.00006 0.00000 0.00066 0.00066 1.66774 A17 2.01030 -0.00001 0.00000 -0.00014 -0.00014 2.01016 A18 2.10601 0.00001 0.00000 0.00032 0.00032 2.10633 A19 2.16674 0.00000 0.00000 -0.00014 -0.00014 2.16660 A20 1.59935 -0.00006 0.00000 -0.00178 -0.00178 1.59757 A21 2.18046 0.00004 0.00000 -0.00018 -0.00018 2.18028 A22 2.01128 0.00003 0.00000 0.00030 0.00030 2.01158 A23 2.11931 0.00000 0.00000 -0.00026 -0.00026 2.11905 A24 2.15252 -0.00003 0.00000 -0.00005 -0.00005 2.15247 A25 1.52243 0.00005 0.00000 0.00186 0.00185 1.52429 A26 2.13386 0.00003 0.00000 -0.00090 -0.00090 2.13296 A27 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A28 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A29 1.97234 0.00000 0.00000 0.00002 0.00002 1.97236 A30 2.15392 0.00001 0.00000 0.00009 0.00009 2.15401 A31 2.15571 0.00000 0.00000 -0.00005 -0.00005 2.15566 A32 1.97355 0.00000 0.00000 -0.00004 -0.00004 1.97351 A33 1.80065 0.00004 0.00000 -0.00021 -0.00021 1.80045 A34 1.66891 -0.00004 0.00000 -0.00050 -0.00050 1.66841 A35 1.54349 0.00008 0.00000 0.00165 0.00165 1.54514 A36 1.45520 -0.00008 0.00000 -0.00194 -0.00194 1.45326 A37 2.28062 0.00000 0.00000 0.00093 0.00093 2.28155 A38 2.09515 0.00006 0.00000 0.00117 0.00116 2.09632 A39 1.68460 0.00008 0.00000 0.00256 0.00256 1.68716 D1 0.02758 -0.00001 0.00000 0.00073 0.00073 0.02832 D2 3.04071 -0.00001 0.00000 0.00045 0.00045 3.04116 D3 2.78232 -0.00002 0.00000 0.00021 0.00021 2.78253 D4 -0.48774 -0.00002 0.00000 -0.00008 -0.00008 -0.48782 D5 -1.89985 0.00007 0.00000 0.00112 0.00112 -1.89873 D6 1.11328 0.00007 0.00000 0.00083 0.00083 1.11411 D7 -3.04715 0.00002 0.00000 -0.00183 -0.00183 -3.04898 D8 0.10736 0.00001 0.00000 -0.00141 -0.00141 0.10595 D9 0.46563 0.00004 0.00000 -0.00128 -0.00128 0.46435 D10 -2.66305 0.00003 0.00000 -0.00086 -0.00086 -2.66391 D11 0.89267 -0.00002 0.00000 -0.00337 -0.00337 0.88930 D12 -3.05050 -0.00001 0.00000 -0.00264 -0.00264 -3.05314 D13 3.04920 -0.00003 0.00000 -0.00353 -0.00353 3.04567 D14 -0.89398 -0.00003 0.00000 -0.00280 -0.00280 -0.89677 D15 -3.00276 0.00002 0.00000 0.00061 0.00061 -3.00215 D16 -0.02175 0.00001 0.00000 0.00061 0.00061 -0.02114 D17 0.01180 0.00002 0.00000 0.00033 0.00033 0.01213 D18 2.99282 0.00001 0.00000 0.00033 0.00033 2.99315 D19 -2.91886 0.00001 0.00000 0.00024 0.00024 -2.91862 D20 0.53285 0.00003 0.00000 0.00045 0.00045 0.53330 D21 -1.17164 0.00003 0.00000 0.00119 0.00119 -1.17045 D22 0.06126 0.00000 0.00000 0.00024 0.00024 0.06149 D23 -2.77021 0.00002 0.00000 0.00045 0.00045 -2.76977 D24 1.80848 0.00002 0.00000 0.00119 0.00119 1.80967 D25 -0.51990 -0.00001 0.00000 -0.00178 -0.00178 -0.52168 D26 2.60508 0.00003 0.00000 0.00040 0.00040 2.60548 D27 2.92034 0.00000 0.00000 -0.00158 -0.00158 2.91876 D28 -0.23786 0.00004 0.00000 0.00061 0.00061 -0.23726 D29 1.12331 -0.00001 0.00000 -0.00388 -0.00388 1.11942 D30 -3.03039 0.00000 0.00000 -0.00364 -0.00364 -3.03403 D31 0.02515 -0.00003 0.00000 0.00208 0.00208 0.02722 D32 -3.12963 -0.00002 0.00000 0.00165 0.00165 -3.12799 D33 -0.90558 0.00006 0.00000 0.00194 0.00194 -0.90364 D34 -3.09918 -0.00007 0.00000 -0.00020 -0.00020 -3.09938 D35 0.02922 -0.00006 0.00000 -0.00063 -0.00063 0.02860 D36 2.25328 0.00001 0.00000 -0.00033 -0.00033 2.25295 D37 0.82157 -0.00007 0.00000 0.00193 0.00193 0.82350 D38 -2.33320 -0.00006 0.00000 0.00150 0.00150 -2.33171 D39 -0.10915 0.00001 0.00000 0.00179 0.00179 -0.10736 D40 -3.11785 -0.00003 0.00000 -0.00186 -0.00186 -3.11971 D41 0.02601 -0.00002 0.00000 -0.00226 -0.00226 0.02376 D42 0.00558 0.00002 0.00000 0.00053 0.00053 0.00611 D43 -3.13374 0.00002 0.00000 0.00013 0.00013 -3.13361 D44 2.11824 -0.00003 0.00000 -0.00292 -0.00293 2.11532 D45 -1.02108 -0.00003 0.00000 -0.00332 -0.00332 -1.02440 D46 0.20422 -0.00002 0.00000 -0.00326 -0.00326 0.20096 D47 -2.14880 0.00001 0.00000 -0.00112 -0.00112 -2.14992 D48 -0.01857 0.00005 0.00000 0.00008 0.00008 -0.01849 D49 3.13371 0.00005 0.00000 0.00013 0.00013 3.13384 D50 3.13700 0.00004 0.00000 0.00053 0.00053 3.13753 D51 0.00609 0.00004 0.00000 0.00058 0.00058 0.00667 D52 1.21217 -0.00005 0.00000 -0.00138 -0.00138 1.21079 D53 -1.91874 -0.00005 0.00000 -0.00133 -0.00133 -1.92007 D54 -2.10371 -0.00003 0.00000 -0.00396 -0.00396 -2.10767 D55 0.18724 -0.00002 0.00000 -0.00304 -0.00304 0.18420 D56 0.13581 -0.00001 0.00000 -0.00299 -0.00299 0.13281 D57 2.42675 -0.00001 0.00000 -0.00207 -0.00207 2.42468 D58 -0.12725 0.00001 0.00000 0.00384 0.00384 -0.12341 D59 -0.64475 0.00003 0.00000 0.00235 0.00235 -0.64240 D60 0.40592 -0.00001 0.00000 0.00324 0.00324 0.40916 D61 -0.11157 0.00001 0.00000 0.00174 0.00174 -0.10983 D62 1.84029 0.00003 0.00000 0.00351 0.00351 1.84379 D63 1.32280 0.00005 0.00000 0.00201 0.00201 1.32481 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009833 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-1.302107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210343 0.033788 1.461974 2 1 0 -0.883708 0.483790 2.192157 3 6 0 0.068619 -1.324233 1.507327 4 1 0 -0.402460 -1.961059 2.256717 5 6 0 0.842471 -1.913590 0.486638 6 1 0 0.959977 -2.990557 0.438935 7 6 0 1.279921 -1.098157 -0.554553 8 1 0 1.698956 -1.527458 -1.466672 9 6 0 1.551375 0.340997 -0.292333 10 6 0 0.729903 0.953479 0.785105 11 6 0 0.829074 2.241763 1.145449 12 1 0 0.229550 2.687040 1.925702 13 1 0 1.506752 2.942824 0.681976 14 6 0 2.489864 0.997585 -0.987738 15 1 0 2.736928 2.037159 -0.820437 16 1 0 3.076319 0.544130 -1.773969 17 16 0 -1.462165 -0.030592 -0.501676 18 8 0 -1.945686 1.305685 -0.622406 19 8 0 -0.457060 -0.762603 -1.288572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090454 0.000000 3 C 1.387118 2.155196 0.000000 4 H 2.155908 2.492600 1.090436 0.000000 5 C 2.419086 3.411146 1.409962 2.164552 0.000000 6 H 3.400429 4.306280 2.170856 2.494079 1.084409 7 C 2.751103 3.837742 2.402022 3.387956 1.392973 8 H 3.828822 4.909410 3.397641 4.297393 2.167507 9 C 2.505118 3.481768 2.865367 3.951530 2.488474 10 C 1.479204 2.191835 2.479289 3.455781 2.884760 11 C 2.460839 2.668275 3.664093 4.518330 4.207275 12 H 2.729157 2.482872 4.036242 4.702535 4.859256 13 H 3.466887 3.747238 4.577904 5.492993 4.905525 14 C 3.771088 4.664408 4.180743 5.257908 3.655493 15 H 4.231938 4.959605 4.882347 5.942254 4.572289 16 H 4.640466 5.604964 4.827416 5.884243 4.017563 17 S 2.329619 2.802844 2.837763 3.529647 3.135887 18 O 2.995627 3.118505 3.938230 4.619796 4.400855 19 O 2.874128 3.721693 2.899795 3.742773 2.482926 6 7 8 9 10 6 H 0.000000 7 C 2.161148 0.000000 8 H 2.513580 1.091719 0.000000 9 C 3.461757 1.487821 2.211782 0.000000 10 C 3.965878 2.511258 3.487781 1.486884 0.000000 11 C 5.281427 3.774697 4.667644 2.490350 1.341401 12 H 5.914314 4.645714 5.606189 3.488669 2.134607 13 H 5.963476 4.232019 4.963573 2.778628 2.138136 14 C 4.503468 2.458403 2.689007 1.339947 2.498476 15 H 5.479188 3.467530 3.768488 2.135742 2.789315 16 H 4.676523 2.722339 2.506599 2.135876 3.496012 17 S 3.938643 2.943047 3.628293 3.043571 2.725686 18 O 5.294055 4.023382 4.692857 3.642664 3.043667 19 O 3.155321 1.915329 2.294587 2.498847 2.941761 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 H 1.079602 1.800979 0.000000 14 C 2.976018 4.056033 2.745616 0.000000 15 H 2.747085 3.774993 2.142617 1.081547 0.000000 16 H 4.056485 5.136509 3.774777 1.080607 1.803759 17 S 3.623037 4.017411 4.365399 4.112413 4.691437 18 O 3.420650 3.623899 4.037445 4.461221 4.743536 19 O 4.074900 4.764769 4.633553 3.445741 4.273099 16 17 18 19 16 H 0.000000 17 S 4.748355 0.000000 18 O 5.208320 1.426186 0.000000 19 O 3.798412 1.471489 2.633932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271850 0.089879 1.459202 2 1 0 -0.828898 0.682540 2.185521 3 6 0 -0.202832 -1.289924 1.583612 4 1 0 -0.726230 -1.799258 2.393355 5 6 0 0.416740 -2.053033 0.572778 6 1 0 0.364743 -3.136016 0.592442 7 6 0 0.919104 -1.379753 -0.538392 8 1 0 1.218841 -1.923015 -1.436654 9 6 0 1.421782 0.012154 -0.385030 10 6 0 0.761747 0.808905 0.682849 11 6 0 1.076392 2.084916 0.951461 12 1 0 0.594104 2.664338 1.724873 13 1 0 1.828497 2.642262 0.413648 14 6 0 2.412256 0.470970 -1.162144 15 1 0 2.824510 1.467110 -1.075574 16 1 0 2.880079 -0.114824 -1.940411 17 16 0 -1.619850 0.105409 -0.440740 18 8 0 -1.898004 1.491325 -0.630140 19 8 0 -0.781756 -0.820620 -1.218782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966157 1.1030087 0.9358809 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5920075091 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000168 0.000449 -0.002089 Ang= 0.25 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) = 0.953945181942E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077555 -0.000027783 -0.000127366 2 1 -0.000023596 -0.000002318 -0.000073647 3 6 -0.000027034 0.000065350 0.000013946 4 1 -0.000004756 -0.000003667 -0.000001245 5 6 -0.000017496 -0.000050649 -0.000050062 6 1 -0.000006919 -0.000001977 -0.000000706 7 6 0.000076574 -0.000017501 0.000064988 8 1 -0.000000719 0.000006683 -0.000001737 9 6 0.000107710 0.000002005 -0.000054385 10 6 0.000046033 -0.000004448 0.000061195 11 6 0.000069376 0.000048052 0.000066045 12 1 0.000006057 -0.000001122 0.000011126 13 1 -0.000005126 0.000004078 -0.000006692 14 6 -0.000026724 0.000032108 -0.000021607 15 1 -0.000001925 0.000001335 -0.000001286 16 1 0.000001229 -0.000000858 0.000001072 17 16 -0.000038398 -0.000023989 0.000181643 18 8 -0.000079698 0.000018059 -0.000044967 19 8 0.000002968 -0.000043358 -0.000016315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181643 RMS 0.000047830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119878 RMS 0.000029023 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02604 0.00254 0.00872 0.01017 0.01079 Eigenvalues --- 0.01225 0.01368 0.01777 0.01854 0.02241 Eigenvalues --- 0.02369 0.02451 0.02701 0.02900 0.03147 Eigenvalues --- 0.03471 0.03564 0.05765 0.06861 0.07188 Eigenvalues --- 0.07508 0.08438 0.08659 0.08998 0.09999 Eigenvalues --- 0.10547 0.10682 0.11081 0.11402 0.11921 Eigenvalues --- 0.13383 0.14073 0.14870 0.25381 0.25850 Eigenvalues --- 0.26592 0.26844 0.26948 0.27749 0.27839 Eigenvalues --- 0.27977 0.28248 0.31841 0.32952 0.33833 Eigenvalues --- 0.46792 0.51918 0.62122 0.70048 0.76232 Eigenvalues --- 0.76378 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 R14 1 0.62897 0.32914 0.21182 -0.18652 0.18249 D23 D33 D4 D26 D63 1 -0.16745 -0.16411 0.14361 0.13883 0.13710 RFO step: Lambda0=4.711528043D-11 Lambda=-1.32975194D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106999 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06066 -0.00004 0.00000 0.00002 0.00002 2.06068 R2 2.62127 -0.00002 0.00000 0.00016 0.00016 2.62143 R3 2.79529 0.00002 0.00000 0.00022 0.00022 2.79551 R4 4.40234 -0.00012 0.00000 -0.00235 -0.00235 4.39999 R5 2.06062 0.00000 0.00000 -0.00001 -0.00001 2.06061 R6 2.66444 0.00004 0.00000 -0.00006 -0.00006 2.66438 R7 2.04924 0.00000 0.00000 0.00000 0.00000 2.04923 R8 2.63234 -0.00001 0.00000 0.00008 0.00008 2.63242 R9 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R10 2.81157 0.00001 0.00000 0.00000 0.00000 2.81158 R11 3.61945 0.00001 0.00000 0.00056 0.00056 3.62001 R12 2.80980 0.00006 0.00000 0.00009 0.00009 2.80989 R13 2.53213 0.00001 0.00000 -0.00001 -0.00001 2.53212 R14 4.72214 0.00005 0.00000 -0.00045 -0.00045 4.72168 R15 2.53488 0.00007 0.00000 -0.00002 -0.00002 2.53486 R16 5.15080 0.00009 0.00000 0.00071 0.00071 5.15151 R17 2.04099 0.00000 0.00000 0.00000 0.00000 2.04099 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04383 0.00000 0.00000 0.00000 0.00000 2.04383 R20 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 R21 2.69510 0.00005 0.00000 0.00008 0.00008 2.69518 R22 2.78071 0.00007 0.00000 0.00018 0.00018 2.78089 A1 2.10170 0.00001 0.00000 -0.00007 -0.00007 2.10163 A2 2.02901 0.00000 0.00000 -0.00013 -0.00013 2.02888 A3 1.81729 -0.00005 0.00000 -0.00046 -0.00046 1.81683 A4 2.08959 -0.00001 0.00000 -0.00011 -0.00011 2.08948 A5 1.67958 -0.00003 0.00000 0.00023 0.00023 1.67981 A6 2.10290 -0.00001 0.00000 0.00002 0.00002 2.10293 A7 2.08971 0.00003 0.00000 -0.00014 -0.00014 2.08957 A8 2.08345 -0.00001 0.00000 0.00010 0.00010 2.08355 A9 2.10185 0.00001 0.00000 0.00008 0.00008 2.10193 A10 2.05869 -0.00003 0.00000 -0.00008 -0.00008 2.05861 A11 2.11118 0.00002 0.00000 0.00002 0.00002 2.11120 A12 2.11161 0.00000 0.00000 -0.00017 -0.00017 2.11144 A13 2.08496 0.00003 0.00000 0.00044 0.00044 2.08540 A14 1.67520 -0.00006 0.00000 -0.00055 -0.00055 1.67465 A15 2.04608 -0.00002 0.00000 -0.00007 -0.00007 2.04602 A16 1.66774 0.00002 0.00000 0.00030 0.00030 1.66804 A17 2.01016 -0.00001 0.00000 -0.00029 -0.00029 2.00987 A18 2.10633 0.00002 0.00000 0.00037 0.00037 2.10670 A19 2.16660 -0.00001 0.00000 -0.00006 -0.00006 2.16654 A20 1.59757 -0.00002 0.00000 -0.00044 -0.00044 1.59713 A21 2.18028 0.00003 0.00000 -0.00120 -0.00120 2.17908 A22 2.01158 -0.00001 0.00000 0.00006 0.00006 2.01164 A23 2.11905 0.00003 0.00000 -0.00013 -0.00013 2.11892 A24 2.15247 -0.00002 0.00000 0.00007 0.00007 2.15254 A25 1.52429 0.00002 0.00000 0.00041 0.00041 1.52470 A26 2.13296 0.00004 0.00000 0.00086 0.00086 2.13382 A27 2.15194 0.00000 0.00000 0.00001 0.00001 2.15195 A28 2.15885 0.00000 0.00000 0.00000 0.00000 2.15885 A29 1.97236 0.00000 0.00000 -0.00001 -0.00001 1.97235 A30 2.15401 0.00000 0.00000 -0.00003 -0.00003 2.15398 A31 2.15566 0.00000 0.00000 -0.00002 -0.00002 2.15565 A32 1.97351 0.00000 0.00000 0.00005 0.00005 1.97356 A33 1.80045 0.00004 0.00000 -0.00027 -0.00027 1.80018 A34 1.66841 -0.00002 0.00000 -0.00050 -0.00050 1.66791 A35 1.54514 0.00005 0.00000 -0.00011 -0.00011 1.54503 A36 1.45326 -0.00003 0.00000 -0.00081 -0.00081 1.45244 A37 2.28155 0.00000 0.00000 -0.00021 -0.00021 2.28135 A38 2.09632 0.00003 0.00000 0.00067 0.00067 2.09698 A39 1.68716 0.00003 0.00000 0.00088 0.00088 1.68804 D1 0.02832 -0.00002 0.00000 0.00042 0.00042 0.02874 D2 3.04116 -0.00002 0.00000 0.00028 0.00028 3.04143 D3 2.78253 -0.00001 0.00000 -0.00052 -0.00052 2.78201 D4 -0.48782 -0.00001 0.00000 -0.00066 -0.00066 -0.48848 D5 -1.89873 0.00006 0.00000 0.00085 0.00085 -1.89788 D6 1.11411 0.00006 0.00000 0.00070 0.00070 1.11481 D7 -3.04898 0.00003 0.00000 0.00023 0.00023 -3.04874 D8 0.10595 0.00002 0.00000 0.00067 0.00067 0.10661 D9 0.46435 0.00003 0.00000 0.00112 0.00112 0.46548 D10 -2.66391 0.00002 0.00000 0.00156 0.00156 -2.66235 D11 0.88930 -0.00001 0.00000 -0.00012 -0.00012 0.88918 D12 -3.05314 -0.00001 0.00000 -0.00066 -0.00066 -3.05380 D13 3.04567 -0.00003 0.00000 -0.00025 -0.00025 3.04542 D14 -0.89677 -0.00002 0.00000 -0.00078 -0.00078 -0.89755 D15 -3.00215 0.00001 0.00000 0.00020 0.00020 -3.00195 D16 -0.02114 0.00001 0.00000 0.00032 0.00032 -0.02082 D17 0.01213 0.00001 0.00000 0.00005 0.00005 0.01218 D18 2.99315 0.00001 0.00000 0.00017 0.00017 2.99332 D19 -2.91862 0.00002 0.00000 0.00053 0.00053 -2.91810 D20 0.53330 -0.00001 0.00000 -0.00023 -0.00023 0.53307 D21 -1.17045 0.00000 0.00000 0.00050 0.00050 -1.16995 D22 0.06149 0.00001 0.00000 0.00065 0.00065 0.06215 D23 -2.76977 -0.00001 0.00000 -0.00010 -0.00010 -2.76987 D24 1.80967 0.00000 0.00000 0.00063 0.00063 1.81030 D25 -0.52168 0.00003 0.00000 0.00072 0.00072 -0.52097 D26 2.60548 0.00003 0.00000 0.00257 0.00257 2.60805 D27 2.91876 0.00000 0.00000 0.00001 0.00001 2.91878 D28 -0.23726 0.00001 0.00000 0.00186 0.00186 -0.23539 D29 1.11942 0.00002 0.00000 -0.00054 -0.00054 1.11888 D30 -3.03403 0.00001 0.00000 -0.00076 -0.00076 -3.03478 D31 0.02722 -0.00004 0.00000 -0.00114 -0.00114 0.02608 D32 -3.12799 -0.00003 0.00000 -0.00159 -0.00159 -3.12957 D33 -0.90364 0.00002 0.00000 -0.00013 -0.00013 -0.90376 D34 -3.09938 -0.00005 0.00000 -0.00307 -0.00307 -3.10245 D35 0.02860 -0.00004 0.00000 -0.00351 -0.00351 0.02508 D36 2.25295 0.00002 0.00000 -0.00205 -0.00205 2.25089 D37 0.82350 -0.00007 0.00000 -0.00091 -0.00091 0.82259 D38 -2.33171 -0.00005 0.00000 -0.00135 -0.00135 -2.33306 D39 -0.10736 0.00000 0.00000 0.00011 0.00011 -0.10725 D40 -3.11971 0.00000 0.00000 -0.00088 -0.00088 -3.12059 D41 0.02376 0.00000 0.00000 -0.00125 -0.00125 0.02250 D42 0.00611 0.00000 0.00000 0.00114 0.00114 0.00725 D43 -3.13361 0.00000 0.00000 0.00077 0.00077 -3.13284 D44 2.11532 0.00000 0.00000 -0.00113 -0.00113 2.11419 D45 -1.02440 0.00000 0.00000 -0.00150 -0.00150 -1.02590 D46 0.20096 0.00000 0.00000 -0.00016 -0.00016 0.20081 D47 -2.14992 0.00001 0.00000 0.00124 0.00124 -2.14868 D48 -0.01849 0.00003 0.00000 -0.00044 -0.00044 -0.01893 D49 3.13384 0.00003 0.00000 -0.00043 -0.00043 3.13341 D50 3.13753 0.00002 0.00000 0.00003 0.00003 3.13756 D51 0.00667 0.00002 0.00000 0.00004 0.00004 0.00672 D52 1.21079 -0.00003 0.00000 -0.00146 -0.00146 1.20933 D53 -1.92007 -0.00003 0.00000 -0.00145 -0.00145 -1.92152 D54 -2.10767 0.00000 0.00000 -0.00011 -0.00011 -2.10778 D55 0.18420 0.00000 0.00000 -0.00019 -0.00019 0.18401 D56 0.13281 0.00001 0.00000 0.00067 0.00067 0.13349 D57 2.42468 0.00000 0.00000 0.00060 0.00060 2.42528 D58 -0.12341 0.00001 0.00000 0.00068 0.00068 -0.12273 D59 -0.64240 0.00001 0.00000 0.00023 0.00023 -0.64217 D60 0.40916 0.00000 0.00000 0.00054 0.00054 0.40970 D61 -0.10983 0.00000 0.00000 0.00009 0.00009 -0.10974 D62 1.84379 0.00004 0.00000 -0.00028 -0.00028 1.84351 D63 1.32481 0.00004 0.00000 -0.00074 -0.00074 1.32407 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003716 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-6.648509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211095 0.033920 1.460968 2 1 0 -0.884808 0.484202 2.190675 3 6 0 0.067889 -1.324157 1.507108 4 1 0 -0.403796 -1.960715 2.256337 5 6 0 0.842483 -1.913741 0.487160 6 1 0 0.960025 -2.990714 0.439699 7 6 0 1.280860 -1.098398 -0.553772 8 1 0 1.700115 -1.527989 -1.465654 9 6 0 1.552122 0.340900 -0.292133 10 6 0 0.730200 0.953401 0.785017 11 6 0 0.830078 2.241344 1.146345 12 1 0 0.230239 2.686558 1.926392 13 1 0 1.508700 2.942195 0.683943 14 6 0 2.489079 0.998242 -0.988880 15 1 0 2.735114 2.038179 -0.822306 16 1 0 3.075399 0.544994 -1.775332 17 16 0 -1.462276 -0.031025 -0.501598 18 8 0 -1.945754 1.305313 -0.622326 19 8 0 -0.456288 -0.762522 -1.288019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090466 0.000000 3 C 1.387203 2.155239 0.000000 4 H 2.155994 2.492649 1.090430 0.000000 5 C 2.419030 3.411103 1.409928 2.164579 0.000000 6 H 3.400430 4.306317 2.170871 2.494209 1.084408 7 C 2.750863 3.837542 2.401976 3.387974 1.393018 8 H 3.828498 4.909122 3.397502 4.297314 2.167445 9 C 2.505300 3.481881 2.865768 3.951929 2.488833 10 C 1.479321 2.191866 2.479383 3.455835 2.884758 11 C 2.460844 2.668147 3.663861 4.517945 4.207067 12 H 2.729082 2.482650 4.035838 4.701916 4.858908 13 H 3.466919 3.747113 4.577695 5.492594 4.905373 14 C 3.771287 4.664431 4.181584 5.258857 3.656449 15 H 4.232085 4.959510 4.883191 5.943227 4.573229 16 H 4.640676 5.605011 4.828380 5.885382 4.018727 17 S 2.328376 2.801296 2.836987 3.528496 3.135949 18 O 2.994261 3.116537 3.937430 4.618579 4.400856 19 O 2.872519 3.720116 2.898780 3.741775 2.482614 6 7 8 9 10 6 H 0.000000 7 C 2.161199 0.000000 8 H 2.513497 1.091719 0.000000 9 C 3.462053 1.487823 2.211741 0.000000 10 C 3.965868 2.511067 3.487628 1.486930 0.000000 11 C 5.281162 3.774584 4.667695 2.490432 1.341392 12 H 5.913905 4.645526 5.606150 3.488744 2.134604 13 H 5.963230 4.232049 4.963864 2.778730 2.138125 14 C 4.504510 2.458661 2.689167 1.339941 2.498474 15 H 5.480270 3.467720 3.768643 2.135722 2.789249 16 H 4.677863 2.722741 2.506903 2.135863 3.496018 17 S 3.938698 2.943944 3.629191 3.044470 2.726064 18 O 5.294082 4.024123 4.693737 3.643385 3.043877 19 O 3.155280 1.915624 2.295119 2.498608 2.941024 11 12 13 14 15 11 C 0.000000 12 H 1.080044 0.000000 13 H 1.079600 1.800970 0.000000 14 C 2.976033 4.056054 2.745620 0.000000 15 H 2.747003 3.774935 2.142457 1.081549 0.000000 16 H 4.056510 5.136535 3.774804 1.080608 1.803789 17 S 3.624123 4.018084 4.367178 4.112182 4.690687 18 O 3.421929 3.624741 4.039675 4.460538 4.742110 19 O 4.074810 4.764442 4.634084 3.444556 4.271518 16 17 18 19 16 H 0.000000 17 S 4.748125 0.000000 18 O 5.207637 1.426228 0.000000 19 O 3.797353 1.471583 2.633932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273126 0.090207 1.458074 2 1 0 -0.830214 0.683571 2.183807 3 6 0 -0.205364 -1.289689 1.583088 4 1 0 -0.730082 -1.798314 2.392414 5 6 0 0.414604 -2.053510 0.573081 6 1 0 0.361654 -3.136445 0.592804 7 6 0 0.918895 -1.380742 -0.537582 8 1 0 1.218639 -1.924449 -1.435573 9 6 0 1.422597 0.010818 -0.384410 10 6 0 0.762457 0.808085 0.683083 11 6 0 1.078872 2.083378 0.952977 12 1 0 0.596508 2.663100 1.726115 13 1 0 1.832635 2.639822 0.416557 14 6 0 2.412304 0.469747 -1.162426 15 1 0 2.824445 1.465972 -1.076263 16 1 0 2.879754 -0.116145 -1.940843 17 16 0 -1.619832 0.106668 -0.441254 18 8 0 -1.896596 1.492920 -0.630547 19 8 0 -0.781335 -0.819616 -1.218736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967085 1.1029608 0.9358617 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5948496491 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000181 0.000434 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953845066954E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074337 0.000007126 -0.000125752 2 1 -0.000019712 -0.000000180 -0.000060583 3 6 0.000006353 0.000042913 -0.000011019 4 1 -0.000002103 -0.000001953 -0.000000322 5 6 -0.000003662 -0.000009698 -0.000001137 6 1 -0.000007352 -0.000000077 -0.000002609 7 6 0.000028013 0.000009496 0.000025834 8 1 0.000004852 0.000008901 -0.000003267 9 6 -0.000047424 0.000014282 -0.000074233 10 6 0.000076778 -0.000048620 0.000118754 11 6 0.000064833 0.000043905 0.000054570 12 1 0.000005089 -0.000000939 0.000011116 13 1 -0.000005305 0.000005151 -0.000008962 14 6 0.000012063 -0.000007554 0.000012737 15 1 -0.000004776 0.000002432 -0.000006787 16 1 0.000000884 0.000000202 0.000000191 17 16 0.000042510 -0.000021691 0.000180666 18 8 -0.000089792 0.000028898 -0.000053265 19 8 0.000013087 -0.000072592 -0.000055933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180666 RMS 0.000046767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095716 RMS 0.000024549 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02653 0.00195 0.00757 0.01018 0.01092 Eigenvalues --- 0.01212 0.01344 0.01767 0.01869 0.02242 Eigenvalues --- 0.02396 0.02448 0.02703 0.02902 0.03154 Eigenvalues --- 0.03467 0.03606 0.05769 0.06705 0.07200 Eigenvalues --- 0.07565 0.08437 0.08657 0.08991 0.09992 Eigenvalues --- 0.10518 0.10681 0.11077 0.11330 0.11821 Eigenvalues --- 0.13392 0.14071 0.14653 0.25379 0.25851 Eigenvalues --- 0.26602 0.26845 0.26948 0.27750 0.27839 Eigenvalues --- 0.27977 0.28249 0.31822 0.32951 0.33831 Eigenvalues --- 0.46772 0.51887 0.62122 0.70040 0.76200 Eigenvalues --- 0.76379 Eigenvectors required to have negative eigenvalues: R11 R4 D25 R14 D20 1 0.62153 0.35027 0.20722 0.18584 -0.18540 D23 D33 D4 D63 D3 1 -0.16711 -0.16432 0.14896 0.13960 0.13911 RFO step: Lambda0=3.631023966D-08 Lambda=-2.08164198D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00363117 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 -0.00003 0.00000 0.00001 0.00001 2.06069 R2 2.62143 -0.00002 0.00000 0.00013 0.00013 2.62157 R3 2.79551 -0.00003 0.00000 0.00018 0.00018 2.79569 R4 4.39999 -0.00010 0.00000 -0.00331 -0.00331 4.39668 R5 2.06061 0.00000 0.00000 -0.00002 -0.00002 2.06060 R6 2.66438 0.00000 0.00000 -0.00003 -0.00003 2.66435 R7 2.04923 0.00000 0.00000 0.00005 0.00005 2.04929 R8 2.63242 -0.00001 0.00000 -0.00009 -0.00009 2.63234 R9 2.06305 0.00000 0.00000 -0.00004 -0.00004 2.06301 R10 2.81158 -0.00003 0.00000 -0.00024 -0.00024 2.81134 R11 3.62001 -0.00002 0.00000 0.00308 0.00308 3.62309 R12 2.80989 0.00003 0.00000 0.00014 0.00014 2.81003 R13 2.53212 0.00000 0.00000 0.00002 0.00002 2.53214 R14 4.72168 0.00003 0.00000 0.00056 0.00056 4.72224 R15 2.53486 0.00007 0.00000 -0.00004 -0.00004 2.53482 R16 5.15151 0.00007 0.00000 0.00130 0.00130 5.15281 R17 2.04099 0.00000 0.00000 -0.00001 -0.00001 2.04098 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04014 R19 2.04383 0.00000 0.00000 0.00002 0.00002 2.04385 R20 2.04205 0.00000 0.00000 0.00002 0.00002 2.04207 R21 2.69518 0.00006 0.00000 0.00015 0.00015 2.69533 R22 2.78089 0.00006 0.00000 -0.00016 -0.00016 2.78072 A1 2.10163 0.00001 0.00000 0.00016 0.00016 2.10179 A2 2.02888 0.00001 0.00000 0.00015 0.00015 2.02903 A3 1.81683 -0.00003 0.00000 -0.00125 -0.00125 1.81559 A4 2.08948 -0.00002 0.00000 -0.00084 -0.00084 2.08863 A5 1.67981 -0.00003 0.00000 0.00093 0.00093 1.68074 A6 2.10293 -0.00001 0.00000 0.00006 0.00006 2.10298 A7 2.08957 0.00003 0.00000 -0.00015 -0.00015 2.08942 A8 2.08355 -0.00001 0.00000 0.00005 0.00005 2.08360 A9 2.10193 0.00000 0.00000 -0.00008 -0.00008 2.10185 A10 2.05861 -0.00001 0.00000 0.00015 0.00015 2.05876 A11 2.11120 0.00001 0.00000 -0.00012 -0.00012 2.11108 A12 2.11144 0.00001 0.00000 -0.00004 -0.00004 2.11141 A13 2.08540 -0.00001 0.00000 0.00036 0.00036 2.08575 A14 1.67465 -0.00004 0.00000 -0.00082 -0.00082 1.67382 A15 2.04602 0.00000 0.00000 0.00003 0.00003 2.04605 A16 1.66804 0.00001 0.00000 0.00048 0.00048 1.66852 A17 2.00987 0.00001 0.00000 -0.00004 -0.00005 2.00982 A18 2.10670 0.00000 0.00000 0.00024 0.00024 2.10695 A19 2.16654 -0.00001 0.00000 -0.00017 -0.00017 2.16637 A20 1.59713 0.00001 0.00000 0.00077 0.00077 1.59790 A21 2.17908 0.00002 0.00000 -0.00344 -0.00345 2.17563 A22 2.01164 -0.00001 0.00000 0.00007 0.00007 2.01171 A23 2.11892 0.00002 0.00000 -0.00026 -0.00025 2.11867 A24 2.15254 -0.00001 0.00000 0.00017 0.00017 2.15272 A25 1.52470 0.00000 0.00000 -0.00100 -0.00100 1.52370 A26 2.13382 0.00004 0.00000 0.00321 0.00321 2.13703 A27 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A28 2.15885 0.00000 0.00000 0.00002 0.00002 2.15886 A29 1.97235 0.00000 0.00000 -0.00001 -0.00001 1.97234 A30 2.15398 0.00000 0.00000 0.00001 0.00001 2.15399 A31 2.15565 0.00000 0.00000 -0.00003 -0.00003 2.15562 A32 1.97356 0.00000 0.00000 0.00002 0.00002 1.97358 A33 1.80018 0.00003 0.00000 -0.00002 -0.00002 1.80016 A34 1.66791 0.00000 0.00000 0.00015 0.00015 1.66806 A35 1.54503 0.00005 0.00000 -0.00037 -0.00037 1.54466 A36 1.45244 -0.00001 0.00000 0.00052 0.00052 1.45296 A37 2.28135 0.00000 0.00000 -0.00015 -0.00015 2.28120 A38 2.09698 0.00000 0.00000 -0.00023 -0.00023 2.09675 A39 1.68804 0.00000 0.00000 -0.00075 -0.00075 1.68728 D1 0.02874 -0.00001 0.00000 0.00047 0.00047 0.02921 D2 3.04143 -0.00001 0.00000 0.00005 0.00005 3.04148 D3 2.78201 -0.00002 0.00000 -0.00106 -0.00105 2.78095 D4 -0.48848 -0.00002 0.00000 -0.00148 -0.00148 -0.48996 D5 -1.89788 0.00004 0.00000 0.00131 0.00131 -1.89658 D6 1.11481 0.00004 0.00000 0.00088 0.00088 1.11569 D7 -3.04874 0.00003 0.00000 0.00313 0.00313 -3.04562 D8 0.10661 0.00002 0.00000 0.00398 0.00398 0.11059 D9 0.46548 0.00004 0.00000 0.00458 0.00458 0.47006 D10 -2.66235 0.00002 0.00000 0.00543 0.00543 -2.65691 D11 0.88918 -0.00001 0.00000 0.00130 0.00130 0.89048 D12 -3.05380 0.00000 0.00000 0.00120 0.00120 -3.05260 D13 3.04542 -0.00002 0.00000 0.00145 0.00145 3.04687 D14 -0.89755 -0.00001 0.00000 0.00134 0.00134 -0.89621 D15 -3.00195 0.00000 0.00000 -0.00023 -0.00023 -3.00218 D16 -0.02082 0.00000 0.00000 -0.00058 -0.00058 -0.02139 D17 0.01218 0.00000 0.00000 -0.00064 -0.00064 0.01154 D18 2.99332 0.00000 0.00000 -0.00099 -0.00099 2.99232 D19 -2.91810 0.00001 0.00000 0.00112 0.00112 -2.91698 D20 0.53307 0.00000 0.00000 -0.00021 -0.00021 0.53286 D21 -1.16995 -0.00001 0.00000 0.00116 0.00116 -1.16879 D22 0.06215 0.00000 0.00000 0.00077 0.00077 0.06291 D23 -2.76987 0.00000 0.00000 -0.00056 -0.00056 -2.77043 D24 1.81030 -0.00001 0.00000 0.00081 0.00081 1.81111 D25 -0.52097 0.00002 0.00000 0.00338 0.00338 -0.51758 D26 2.60805 0.00001 0.00000 0.00588 0.00588 2.61393 D27 2.91878 0.00001 0.00000 0.00212 0.00212 2.92090 D28 -0.23539 0.00000 0.00000 0.00462 0.00462 -0.23078 D29 1.11888 0.00001 0.00000 0.00159 0.00159 1.12047 D30 -3.03478 0.00002 0.00000 0.00149 0.00149 -3.03329 D31 0.02608 -0.00005 0.00000 -0.00530 -0.00530 0.02078 D32 -3.12957 -0.00003 0.00000 -0.00617 -0.00617 -3.13575 D33 -0.90376 0.00002 0.00000 -0.00278 -0.00278 -0.90655 D34 -3.10245 -0.00003 0.00000 -0.00789 -0.00789 -3.11034 D35 0.02508 -0.00002 0.00000 -0.00877 -0.00877 0.01631 D36 2.25089 0.00003 0.00000 -0.00538 -0.00538 2.24551 D37 0.82259 -0.00006 0.00000 -0.00369 -0.00369 0.81890 D38 -2.33306 -0.00005 0.00000 -0.00457 -0.00457 -2.33763 D39 -0.10725 0.00000 0.00000 -0.00118 -0.00118 -0.10843 D40 -3.12059 -0.00001 0.00000 -0.00232 -0.00232 -3.12291 D41 0.02250 0.00000 0.00000 -0.00240 -0.00240 0.02010 D42 0.00725 -0.00002 0.00000 0.00041 0.00041 0.00766 D43 -3.13284 -0.00001 0.00000 0.00033 0.00033 -3.13251 D44 2.11419 0.00001 0.00000 -0.00262 -0.00261 2.11158 D45 -1.02590 0.00001 0.00000 -0.00270 -0.00270 -1.02859 D46 0.20081 0.00000 0.00000 0.00226 0.00226 0.20307 D47 -2.14868 -0.00001 0.00000 0.00422 0.00422 -2.14446 D48 -0.01893 0.00003 0.00000 -0.00068 -0.00068 -0.01961 D49 3.13341 0.00003 0.00000 -0.00079 -0.00079 3.13262 D50 3.13756 0.00001 0.00000 0.00024 0.00024 3.13781 D51 0.00672 0.00001 0.00000 0.00014 0.00014 0.00685 D52 1.20933 -0.00001 0.00000 -0.00142 -0.00142 1.20791 D53 -1.92152 -0.00002 0.00000 -0.00152 -0.00153 -1.92305 D54 -2.10778 0.00000 0.00000 0.00221 0.00221 -2.10557 D55 0.18401 0.00000 0.00000 0.00205 0.00205 0.18606 D56 0.13349 0.00000 0.00000 0.00308 0.00308 0.13656 D57 2.42528 0.00000 0.00000 0.00292 0.00292 2.42820 D58 -0.12273 0.00000 0.00000 -0.00194 -0.00194 -0.12467 D59 -0.64217 0.00002 0.00000 -0.00124 -0.00124 -0.64340 D60 0.40970 -0.00002 0.00000 -0.00189 -0.00190 0.40780 D61 -0.10974 0.00000 0.00000 -0.00119 -0.00119 -0.11094 D62 1.84351 0.00005 0.00000 -0.00189 -0.00189 1.84162 D63 1.32407 0.00006 0.00000 -0.00119 -0.00119 1.32288 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013341 0.001800 NO RMS Displacement 0.003631 0.001200 NO Predicted change in Energy=-1.022906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213357 0.034374 1.459072 2 1 0 -0.888832 0.485135 2.186857 3 6 0 0.066267 -1.323579 1.507079 4 1 0 -0.406966 -1.959810 2.255597 5 6 0 0.843392 -1.913498 0.489272 6 1 0 0.961820 -2.990460 0.443121 7 6 0 1.282984 -1.099062 -0.551796 8 1 0 1.703438 -1.529446 -1.462723 9 6 0 1.552226 0.340820 -0.292022 10 6 0 0.730641 0.953075 0.785627 11 6 0 0.833528 2.239807 1.150335 12 1 0 0.234035 2.684606 1.930877 13 1 0 1.514547 2.940026 0.690511 14 6 0 2.485170 0.999959 -0.992463 15 1 0 2.728055 2.041083 -0.828623 16 1 0 3.071110 0.547072 -1.779423 17 16 0 -1.461320 -0.031191 -0.503443 18 8 0 -1.943047 1.305675 -0.626223 19 8 0 -0.455402 -0.764598 -1.288009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090469 0.000000 3 C 1.387274 2.155403 0.000000 4 H 2.156085 2.492925 1.090421 0.000000 5 C 2.418975 3.411135 1.409915 2.164589 0.000000 6 H 3.400414 4.306424 2.170832 2.494170 1.084436 7 C 2.750874 3.837537 2.402036 3.387960 1.392972 8 H 3.828384 4.908955 3.397416 4.297083 2.167362 9 C 2.505499 3.482016 2.866193 3.952429 2.488939 10 C 1.479416 2.192055 2.478919 3.455410 2.884057 11 C 2.460736 2.668290 3.662468 4.516327 4.205597 12 H 2.728826 2.482746 4.034018 4.699673 4.857171 13 H 3.466865 3.747235 4.576311 5.490910 4.903840 14 C 3.771529 4.664442 4.183018 5.260664 3.657761 15 H 4.232296 4.959431 4.884830 5.945410 4.574660 16 H 4.640952 5.605030 4.830064 5.887517 4.020462 17 S 2.326623 2.798580 2.836545 3.527539 3.136919 18 O 2.992739 3.114173 3.937168 4.618205 4.401323 19 O 2.871132 3.718117 2.897778 3.740057 2.483056 6 7 8 9 10 6 H 0.000000 7 C 2.161110 0.000000 8 H 2.513325 1.091696 0.000000 9 C 3.462145 1.487694 2.211629 0.000000 10 C 3.965126 2.510986 3.487740 1.487006 0.000000 11 C 5.279423 3.774561 4.668200 2.490597 1.341371 12 H 5.911807 4.645439 5.606595 3.488874 2.134576 13 H 5.961323 4.232160 4.964704 2.778968 2.138114 14 C 4.506101 2.458725 2.688893 1.339951 2.498436 15 H 5.482093 3.467761 3.768368 2.135744 2.789126 16 H 4.680058 2.722906 2.506543 2.135863 3.496015 17 S 3.940160 2.945147 3.630521 3.043772 2.726751 18 O 5.295141 4.024373 4.694092 3.641369 3.044052 19 O 3.155914 1.917254 2.296978 2.498902 2.942289 11 12 13 14 15 11 C 0.000000 12 H 1.080039 0.000000 13 H 1.079598 1.800960 0.000000 14 C 2.976026 4.056053 2.745610 0.000000 15 H 2.746816 3.774797 2.142071 1.081561 0.000000 16 H 4.056552 5.136572 3.774877 1.080619 1.803823 17 S 3.627498 4.021902 4.371435 4.108187 4.685181 18 O 3.426095 3.630413 4.044731 4.453842 4.732968 19 O 4.078396 4.767972 4.638909 3.442089 4.268170 16 17 18 19 16 H 0.000000 17 S 4.743990 0.000000 18 O 5.200685 1.426305 0.000000 19 O 3.794503 1.471496 2.633833 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273677 0.090891 1.457097 2 1 0 -0.829659 0.686183 2.182103 3 6 0 -0.209641 -1.289196 1.582758 4 1 0 -0.736598 -1.796175 2.391650 5 6 0 0.409100 -2.054898 0.573441 6 1 0 0.353487 -3.137718 0.593635 7 6 0 0.915351 -1.384034 -0.537424 8 1 0 1.213294 -1.928945 -1.435257 9 6 0 1.421903 0.006498 -0.385567 10 6 0 0.766048 0.804854 0.683857 11 6 0 1.090021 2.077383 0.957698 12 1 0 0.610840 2.657666 1.732385 13 1 0 1.847399 2.630869 0.423317 14 6 0 2.408333 0.464927 -1.168042 15 1 0 2.820850 1.461211 -1.084253 16 1 0 2.872530 -0.121521 -1.948002 17 16 0 -1.619533 0.112256 -0.440636 18 8 0 -1.890174 1.499698 -0.630649 19 8 0 -0.785357 -0.817975 -1.217888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959162 1.1030790 0.9364193 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5960499960 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000261 -0.000387 0.001679 Ang= -0.20 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) = 0.953717925671E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004692 -0.000012895 -0.000068085 2 1 -0.000002384 0.000003894 -0.000037562 3 6 -0.000034225 0.000058622 0.000002175 4 1 0.000004712 -0.000002879 0.000005739 5 6 0.000006539 -0.000023949 -0.000067357 6 1 -0.000012379 -0.000002605 -0.000001587 7 6 0.000038012 -0.000034495 0.000107664 8 1 -0.000007330 0.000010254 -0.000007187 9 6 -0.000217243 0.000092294 -0.000133824 10 6 0.000101138 -0.000042539 0.000126941 11 6 0.000060051 0.000045259 0.000030199 12 1 0.000002370 0.000001052 0.000009929 13 1 -0.000002940 0.000004728 -0.000009060 14 6 0.000060618 -0.000023841 0.000039393 15 1 0.000007036 -0.000005197 0.000005056 16 1 -0.000007627 0.000004873 -0.000005529 17 16 0.000021663 -0.000025248 0.000145891 18 8 -0.000081174 0.000011183 -0.000060806 19 8 0.000067853 -0.000058510 -0.000081991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217243 RMS 0.000058160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070109 RMS 0.000022822 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02701 0.00176 0.00726 0.01017 0.01095 Eigenvalues --- 0.01208 0.01351 0.01763 0.01843 0.02242 Eigenvalues --- 0.02385 0.02455 0.02693 0.02903 0.03150 Eigenvalues --- 0.03391 0.03619 0.05653 0.06536 0.07206 Eigenvalues --- 0.07547 0.08430 0.08655 0.08969 0.09979 Eigenvalues --- 0.10478 0.10679 0.11071 0.11257 0.11782 Eigenvalues --- 0.13351 0.14071 0.14446 0.25377 0.25851 Eigenvalues --- 0.26603 0.26844 0.26948 0.27750 0.27838 Eigenvalues --- 0.27976 0.28247 0.31783 0.32952 0.33829 Eigenvalues --- 0.46734 0.51839 0.62119 0.70013 0.76163 Eigenvalues --- 0.76378 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 R14 1 0.62237 0.35055 0.20868 -0.18758 0.17915 D23 D33 D4 D3 D63 1 -0.16844 -0.16608 0.14957 0.13831 0.13662 RFO step: Lambda0=4.386481248D-10 Lambda=-9.63964579D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210885 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06069 -0.00002 0.00000 -0.00001 -0.00001 2.06068 R2 2.62157 -0.00003 0.00000 0.00009 0.00009 2.62166 R3 2.79569 -0.00002 0.00000 -0.00004 -0.00004 2.79566 R4 4.39668 -0.00004 0.00000 -0.00151 -0.00151 4.39517 R5 2.06060 0.00000 0.00000 -0.00001 -0.00001 2.06059 R6 2.66435 0.00003 0.00000 0.00005 0.00005 2.66440 R7 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04928 R8 2.63234 -0.00004 0.00000 0.00000 0.00000 2.63234 R9 2.06301 0.00000 0.00000 0.00003 0.00003 2.06304 R10 2.81134 0.00001 0.00000 0.00012 0.00012 2.81145 R11 3.62309 -0.00004 0.00000 0.00060 0.00060 3.62369 R12 2.81003 -0.00001 0.00000 -0.00012 -0.00012 2.80991 R13 2.53214 0.00001 0.00000 0.00004 0.00004 2.53218 R14 4.72224 0.00001 0.00000 -0.00005 -0.00005 4.72219 R15 2.53482 0.00006 0.00000 -0.00003 -0.00003 2.53479 R16 5.15281 0.00007 0.00000 0.00153 0.00153 5.15434 R17 2.04098 0.00001 0.00000 -0.00001 -0.00001 2.04097 R18 2.04014 0.00001 0.00000 0.00000 0.00000 2.04015 R19 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R20 2.04207 0.00000 0.00000 -0.00001 -0.00001 2.04206 R21 2.69533 0.00004 0.00000 0.00006 0.00006 2.69538 R22 2.78072 0.00006 0.00000 0.00032 0.00032 2.78104 A1 2.10179 0.00000 0.00000 0.00005 0.00005 2.10184 A2 2.02903 -0.00001 0.00000 -0.00021 -0.00021 2.02882 A3 1.81559 -0.00001 0.00000 -0.00052 -0.00052 1.81507 A4 2.08863 0.00000 0.00000 -0.00010 -0.00010 2.08853 A5 1.68074 -0.00004 0.00000 0.00005 0.00005 1.68079 A6 2.10298 -0.00001 0.00000 0.00008 0.00008 2.10307 A7 2.08942 0.00002 0.00000 -0.00017 -0.00017 2.08925 A8 2.08360 -0.00001 0.00000 0.00007 0.00007 2.08367 A9 2.10185 0.00001 0.00000 0.00006 0.00006 2.10191 A10 2.05876 -0.00002 0.00000 -0.00013 -0.00013 2.05863 A11 2.11108 0.00002 0.00000 0.00008 0.00008 2.11116 A12 2.11141 0.00000 0.00000 -0.00014 -0.00014 2.11127 A13 2.08575 0.00001 0.00000 0.00062 0.00062 2.08637 A14 1.67382 -0.00002 0.00000 -0.00067 -0.00067 1.67316 A15 2.04605 -0.00001 0.00000 -0.00023 -0.00023 2.04582 A16 1.66852 -0.00001 0.00000 0.00011 0.00011 1.66863 A17 2.00982 0.00002 0.00000 -0.00006 -0.00006 2.00976 A18 2.10695 0.00000 0.00000 0.00006 0.00007 2.10702 A19 2.16637 -0.00002 0.00000 0.00000 0.00000 2.16636 A20 1.59790 0.00003 0.00000 0.00100 0.00100 1.59889 A21 2.17563 0.00002 0.00000 -0.00143 -0.00143 2.17420 A22 2.01171 -0.00002 0.00000 -0.00011 -0.00011 2.01160 A23 2.11867 0.00003 0.00000 0.00000 0.00001 2.11867 A24 2.15272 -0.00002 0.00000 0.00009 0.00009 2.15281 A25 1.52370 -0.00002 0.00000 -0.00102 -0.00102 1.52268 A26 2.13703 0.00004 0.00000 0.00246 0.00246 2.13949 A27 2.15194 0.00000 0.00000 0.00001 0.00001 2.15195 A28 2.15886 0.00000 0.00000 -0.00002 -0.00002 2.15884 A29 1.97234 0.00000 0.00000 0.00001 0.00001 1.97235 A30 2.15399 0.00000 0.00000 -0.00003 -0.00003 2.15396 A31 2.15562 0.00000 0.00000 0.00001 0.00001 2.15563 A32 1.97358 0.00000 0.00000 0.00002 0.00002 1.97360 A33 1.80016 0.00004 0.00000 0.00018 0.00018 1.80034 A34 1.66806 0.00000 0.00000 0.00003 0.00003 1.66809 A35 1.54466 0.00005 0.00000 -0.00017 -0.00017 1.54449 A36 1.45296 0.00000 0.00000 0.00032 0.00032 1.45328 A37 2.28120 -0.00001 0.00000 -0.00045 -0.00045 2.28075 A38 2.09675 -0.00001 0.00000 -0.00030 -0.00030 2.09645 A39 1.68728 -0.00001 0.00000 -0.00063 -0.00063 1.68666 D1 0.02921 -0.00001 0.00000 0.00012 0.00012 0.02933 D2 3.04148 0.00000 0.00000 0.00001 0.00001 3.04149 D3 2.78095 -0.00001 0.00000 -0.00069 -0.00069 2.78026 D4 -0.48996 0.00000 0.00000 -0.00080 -0.00080 -0.49076 D5 -1.89658 0.00002 0.00000 0.00069 0.00069 -1.89588 D6 1.11569 0.00003 0.00000 0.00058 0.00058 1.11628 D7 -3.04562 0.00002 0.00000 0.00206 0.00206 -3.04356 D8 0.11059 0.00001 0.00000 0.00264 0.00264 0.11324 D9 0.47006 0.00002 0.00000 0.00278 0.00278 0.47284 D10 -2.65691 0.00001 0.00000 0.00337 0.00337 -2.65355 D11 0.89048 -0.00001 0.00000 0.00090 0.00090 0.89138 D12 -3.05260 0.00000 0.00000 0.00049 0.00049 -3.05211 D13 3.04687 -0.00002 0.00000 0.00082 0.00082 3.04768 D14 -0.89621 -0.00002 0.00000 0.00041 0.00041 -0.89580 D15 -3.00218 -0.00001 0.00000 -0.00026 -0.00026 -3.00244 D16 -0.02139 0.00000 0.00000 -0.00020 -0.00020 -0.02159 D17 0.01154 0.00000 0.00000 -0.00037 -0.00037 0.01117 D18 2.99232 0.00001 0.00000 -0.00030 -0.00030 2.99202 D19 -2.91698 0.00000 0.00000 0.00024 0.00024 -2.91675 D20 0.53286 -0.00002 0.00000 -0.00069 -0.00069 0.53217 D21 -1.16879 -0.00003 0.00000 -0.00008 -0.00008 -1.16887 D22 0.06291 0.00001 0.00000 0.00030 0.00030 0.06321 D23 -2.77043 -0.00001 0.00000 -0.00063 -0.00063 -2.77106 D24 1.81111 -0.00002 0.00000 -0.00002 -0.00002 1.81109 D25 -0.51758 0.00004 0.00000 0.00264 0.00264 -0.51495 D26 2.61393 0.00000 0.00000 0.00274 0.00274 2.61667 D27 2.92090 0.00002 0.00000 0.00174 0.00174 2.92264 D28 -0.23078 -0.00002 0.00000 0.00184 0.00184 -0.22893 D29 1.12047 0.00002 0.00000 0.00126 0.00126 1.12173 D30 -3.03329 0.00001 0.00000 0.00102 0.00102 -3.03227 D31 0.02078 -0.00004 0.00000 -0.00354 -0.00354 0.01724 D32 -3.13575 -0.00003 0.00000 -0.00414 -0.00414 -3.13989 D33 -0.90655 0.00000 0.00000 -0.00177 -0.00177 -0.90831 D34 -3.11034 0.00000 0.00000 -0.00365 -0.00365 -3.11399 D35 0.01631 0.00001 0.00000 -0.00425 -0.00425 0.01207 D36 2.24551 0.00004 0.00000 -0.00188 -0.00188 2.24364 D37 0.81890 -0.00005 0.00000 -0.00262 -0.00262 0.81629 D38 -2.33763 -0.00004 0.00000 -0.00322 -0.00322 -2.34084 D39 -0.10843 0.00000 0.00000 -0.00084 -0.00084 -0.10927 D40 -3.12291 0.00001 0.00000 -0.00008 -0.00008 -3.12299 D41 0.02010 0.00002 0.00000 -0.00010 -0.00010 0.02000 D42 0.00766 -0.00003 0.00000 0.00004 0.00004 0.00769 D43 -3.13251 -0.00003 0.00000 0.00001 0.00001 -3.13250 D44 2.11158 0.00003 0.00000 0.00002 0.00002 2.11160 D45 -1.02859 0.00003 0.00000 -0.00001 -0.00001 -1.02860 D46 0.20307 0.00000 0.00000 0.00160 0.00160 0.20467 D47 -2.14446 -0.00002 0.00000 0.00164 0.00165 -2.14282 D48 -0.01961 0.00001 0.00000 -0.00046 -0.00046 -0.02007 D49 3.13262 0.00001 0.00000 -0.00052 -0.00052 3.13210 D50 3.13781 0.00000 0.00000 0.00017 0.00017 3.13798 D51 0.00685 0.00000 0.00000 0.00011 0.00011 0.00697 D52 1.20791 0.00000 0.00000 -0.00069 -0.00069 1.20722 D53 -1.92305 0.00000 0.00000 -0.00075 -0.00075 -1.92379 D54 -2.10557 0.00001 0.00000 0.00189 0.00189 -2.10369 D55 0.18606 0.00000 0.00000 0.00142 0.00142 0.18748 D56 0.13656 0.00000 0.00000 0.00231 0.00231 0.13887 D57 2.42820 -0.00001 0.00000 0.00184 0.00184 2.43004 D58 -0.12467 0.00001 0.00000 -0.00104 -0.00104 -0.12570 D59 -0.64340 0.00002 0.00000 -0.00074 -0.00074 -0.64414 D60 0.40780 0.00000 0.00000 -0.00112 -0.00112 0.40668 D61 -0.11094 0.00000 0.00000 -0.00082 -0.00082 -0.11176 D62 1.84162 0.00006 0.00000 -0.00096 -0.00096 1.84066 D63 1.32288 0.00006 0.00000 -0.00066 -0.00066 1.32222 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007320 0.001800 NO RMS Displacement 0.002109 0.001200 NO Predicted change in Energy=-4.817418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214431 0.034767 1.457974 2 1 0 -0.890745 0.485930 2.184724 3 6 0 0.065249 -1.323184 1.507052 4 1 0 -0.408812 -1.959123 2.255287 5 6 0 0.843602 -1.913407 0.490326 6 1 0 0.962493 -2.990342 0.444841 7 6 0 1.283917 -1.099235 -0.550644 8 1 0 1.705216 -1.529986 -1.461026 9 6 0 1.551767 0.341223 -0.292274 10 6 0 0.730835 0.953177 0.785953 11 6 0 0.835732 2.239113 1.152831 12 1 0 0.236759 2.683603 1.933940 13 1 0 1.518078 2.938947 0.694385 14 6 0 2.482919 1.001080 -0.994460 15 1 0 2.724634 2.042640 -0.831682 16 1 0 3.068414 0.548395 -1.781860 17 16 0 -1.460881 -0.032050 -0.504512 18 8 0 -1.941787 1.304964 -0.629219 19 8 0 -0.454669 -0.766524 -1.288015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090466 0.000000 3 C 1.387321 2.155472 0.000000 4 H 2.156175 2.493095 1.090417 0.000000 5 C 2.418917 3.411124 1.409939 2.164652 0.000000 6 H 3.400423 4.306524 2.170888 2.494315 1.084432 7 C 2.750555 3.837205 2.401961 3.387918 1.392973 8 H 3.828062 4.908607 3.397315 4.297006 2.167295 9 C 2.505342 3.481714 2.866629 3.952914 2.489441 10 C 1.479397 2.191895 2.478872 3.455319 2.883993 11 C 2.460710 2.668178 3.661840 4.515471 4.205044 12 H 2.728818 2.482725 4.033111 4.698396 4.856417 13 H 3.466831 3.747110 4.575686 5.490028 4.903254 14 C 3.771457 4.664140 4.183885 5.261726 3.658714 15 H 4.232278 4.959135 4.885773 5.946593 4.575620 16 H 4.640841 5.604697 4.831019 5.888744 4.021578 17 S 2.325824 2.797383 2.835928 3.526606 3.136853 18 O 2.992246 3.113484 3.936878 4.617862 4.401101 19 O 2.870581 3.717354 2.896996 3.738901 2.482608 6 7 8 9 10 6 H 0.000000 7 C 2.161155 0.000000 8 H 2.513287 1.091712 0.000000 9 C 3.462645 1.487756 2.211549 0.000000 10 C 3.965018 2.510933 3.487754 1.486940 0.000000 11 C 5.278685 3.774554 4.668443 2.490587 1.341355 12 H 5.910817 4.645381 5.606826 3.488843 2.134563 13 H 5.960488 4.232238 4.965096 2.778993 2.138088 14 C 4.507187 2.458841 2.688643 1.339970 2.498392 15 H 5.483208 3.467856 3.768149 2.135743 2.789069 16 H 4.681427 2.723051 2.506174 2.135884 3.495967 17 S 3.940242 2.945323 3.630827 3.043095 2.727562 18 O 5.295102 4.023868 4.693557 3.639678 3.044565 19 O 3.155393 1.917574 2.297369 2.498877 2.943490 11 12 13 14 15 11 C 0.000000 12 H 1.080033 0.000000 13 H 1.079601 1.800966 0.000000 14 C 2.976039 4.056063 2.745623 0.000000 15 H 2.746788 3.774788 2.141967 1.081560 0.000000 16 H 4.056576 5.136590 3.774927 1.080614 1.803827 17 S 3.630344 4.025270 4.374743 4.106211 4.682939 18 O 3.429715 3.635449 4.048764 4.450143 4.728705 19 O 4.081264 4.771000 4.642430 3.440933 4.267038 16 17 18 19 16 H 0.000000 17 S 4.741629 0.000000 18 O 5.196450 1.426334 0.000000 19 O 3.792757 1.471664 2.633742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273106 0.092603 1.456605 2 1 0 -0.826884 0.690466 2.181177 3 6 0 -0.214264 -1.287684 1.583118 4 1 0 -0.743236 -1.792274 2.392183 5 6 0 0.401737 -2.056134 0.574180 6 1 0 0.342385 -3.138742 0.594947 7 6 0 0.910256 -1.387511 -0.537002 8 1 0 1.206017 -1.933954 -1.434643 9 6 0 1.421056 0.001715 -0.386841 10 6 0 0.769973 0.802150 0.683853 11 6 0 1.101170 2.072376 0.959659 12 1 0 0.625493 2.654092 1.735422 13 1 0 1.861538 2.622425 0.425970 14 6 0 2.406801 0.457255 -1.171895 15 1 0 2.822170 1.452462 -1.089417 16 1 0 2.867530 -0.130676 -1.952787 17 16 0 -1.619355 0.117996 -0.439818 18 8 0 -1.883991 1.506411 -0.631392 19 8 0 -0.789394 -0.816455 -1.216838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954328 1.1030867 0.9367171 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5951339712 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000067 -0.000342 0.001900 Ang= 0.22 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) = 0.953647651477E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059941 -0.000005880 -0.000024763 2 1 -0.000007735 -0.000003427 -0.000010210 3 6 0.000002680 0.000026059 -0.000037479 4 1 0.000006860 0.000001248 0.000003708 5 6 0.000014347 0.000032602 0.000006076 6 1 -0.000009564 0.000000805 -0.000003512 7 6 -0.000013841 0.000000481 0.000020932 8 1 -0.000002131 0.000005989 -0.000002017 9 6 -0.000178122 0.000006434 -0.000130428 10 6 0.000106661 -0.000037810 0.000120587 11 6 0.000046895 0.000056919 0.000019195 12 1 0.000002803 0.000001392 0.000010360 13 1 -0.000005459 0.000005513 -0.000009146 14 6 0.000052280 -0.000042953 0.000054479 15 1 0.000000784 0.000000967 -0.000001580 16 1 -0.000006018 0.000001848 -0.000007460 17 16 0.000087462 -0.000079117 0.000090685 18 8 -0.000081329 0.000030050 -0.000055686 19 8 0.000043367 -0.000001120 -0.000043739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178122 RMS 0.000048674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070229 RMS 0.000020228 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02736 0.00170 0.00669 0.01016 0.01089 Eigenvalues --- 0.01209 0.01342 0.01738 0.01849 0.02240 Eigenvalues --- 0.02391 0.02456 0.02679 0.02899 0.03115 Eigenvalues --- 0.03315 0.03648 0.05295 0.06371 0.07210 Eigenvalues --- 0.07449 0.08420 0.08653 0.08939 0.09962 Eigenvalues --- 0.10413 0.10673 0.11059 0.11187 0.11763 Eigenvalues --- 0.13280 0.14069 0.14231 0.25372 0.25851 Eigenvalues --- 0.26598 0.26844 0.26948 0.27748 0.27835 Eigenvalues --- 0.27975 0.28242 0.31740 0.32948 0.33825 Eigenvalues --- 0.46679 0.51769 0.62111 0.69957 0.76097 Eigenvalues --- 0.76377 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 R14 1 0.61734 0.35968 0.19939 -0.18713 0.17667 D23 D33 D4 D3 D63 1 -0.16765 -0.16078 0.15408 0.14133 0.13576 RFO step: Lambda0=2.603851327D-08 Lambda=-1.13567777D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300241 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R2 2.62166 -0.00003 0.00000 -0.00001 -0.00001 2.62165 R3 2.79566 0.00001 0.00000 0.00022 0.00022 2.79587 R4 4.39517 -0.00002 0.00000 -0.00150 -0.00150 4.39367 R5 2.06059 0.00000 0.00000 -0.00001 -0.00001 2.06058 R6 2.66440 -0.00001 0.00000 0.00005 0.00005 2.66445 R7 2.04928 0.00000 0.00000 0.00005 0.00005 2.04933 R8 2.63234 -0.00003 0.00000 -0.00019 -0.00019 2.63214 R9 2.06304 0.00000 0.00000 -0.00004 -0.00004 2.06299 R10 2.81145 -0.00004 0.00000 -0.00016 -0.00016 2.81129 R11 3.62369 -0.00005 0.00000 0.00227 0.00228 3.62597 R12 2.80991 0.00002 0.00000 0.00020 0.00020 2.81011 R13 2.53218 -0.00001 0.00000 0.00002 0.00002 2.53220 R14 4.72219 -0.00002 0.00000 0.00054 0.00054 4.72274 R15 2.53479 0.00007 0.00000 -0.00001 -0.00001 2.53478 R16 5.15434 0.00006 0.00000 0.00274 0.00273 5.15708 R17 2.04097 0.00001 0.00000 0.00000 0.00000 2.04096 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04385 0.00000 0.00000 0.00002 0.00002 2.04387 R20 2.04206 0.00000 0.00000 0.00003 0.00003 2.04209 R21 2.69538 0.00006 0.00000 0.00008 0.00008 2.69546 R22 2.78104 0.00000 0.00000 -0.00036 -0.00036 2.78068 A1 2.10184 0.00001 0.00000 0.00025 0.00025 2.10208 A2 2.02882 0.00002 0.00000 0.00031 0.00031 2.02913 A3 1.81507 0.00001 0.00000 -0.00096 -0.00096 1.81411 A4 2.08853 -0.00003 0.00000 -0.00089 -0.00089 2.08764 A5 1.68079 -0.00004 0.00000 0.00018 0.00018 1.68097 A6 2.10307 -0.00001 0.00000 0.00005 0.00005 2.10312 A7 2.08925 0.00002 0.00000 -0.00003 -0.00003 2.08922 A8 2.08367 -0.00001 0.00000 -0.00005 -0.00005 2.08363 A9 2.10191 -0.00001 0.00000 -0.00018 -0.00018 2.10172 A10 2.05863 0.00001 0.00000 0.00023 0.00023 2.05886 A11 2.11116 0.00000 0.00000 -0.00011 -0.00011 2.11105 A12 2.11127 0.00001 0.00000 0.00006 0.00006 2.11133 A13 2.08637 -0.00002 0.00000 0.00003 0.00003 2.08640 A14 1.67316 -0.00002 0.00000 -0.00019 -0.00019 1.67297 A15 2.04582 0.00000 0.00000 0.00015 0.00015 2.04597 A16 1.66863 -0.00001 0.00000 -0.00005 -0.00005 1.66858 A17 2.00976 0.00002 0.00000 0.00019 0.00019 2.00995 A18 2.10702 -0.00001 0.00000 -0.00012 -0.00012 2.10689 A19 2.16636 -0.00001 0.00000 -0.00007 -0.00007 2.16630 A20 1.59889 0.00003 0.00000 0.00152 0.00152 1.60041 A21 2.17420 0.00001 0.00000 -0.00192 -0.00192 2.17228 A22 2.01160 -0.00001 0.00000 -0.00006 -0.00007 2.01153 A23 2.11867 0.00002 0.00000 -0.00007 -0.00006 2.11861 A24 2.15281 -0.00001 0.00000 0.00012 0.00012 2.15293 A25 1.52268 -0.00003 0.00000 -0.00171 -0.00171 1.52097 A26 2.13949 0.00004 0.00000 0.00376 0.00376 2.14325 A27 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A28 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A29 1.97235 0.00000 0.00000 0.00001 0.00001 1.97236 A30 2.15396 0.00000 0.00000 0.00003 0.00003 2.15399 A31 2.15563 0.00000 0.00000 -0.00003 -0.00003 2.15560 A32 1.97360 0.00000 0.00000 0.00000 0.00000 1.97360 A33 1.80034 0.00003 0.00000 0.00056 0.00056 1.80090 A34 1.66809 0.00002 0.00000 0.00074 0.00074 1.66883 A35 1.54449 0.00004 0.00000 0.00077 0.00077 1.54527 A36 1.45328 0.00000 0.00000 0.00077 0.00077 1.45405 A37 2.28075 0.00000 0.00000 -0.00011 -0.00011 2.28064 A38 2.09645 -0.00001 0.00000 -0.00080 -0.00080 2.09565 A39 1.68666 0.00000 0.00000 -0.00092 -0.00092 1.68573 D1 0.02933 -0.00001 0.00000 -0.00016 -0.00016 0.02917 D2 3.04149 0.00000 0.00000 -0.00038 -0.00038 3.04111 D3 2.78026 -0.00001 0.00000 -0.00108 -0.00108 2.77918 D4 -0.49076 -0.00001 0.00000 -0.00130 -0.00130 -0.49206 D5 -1.89588 0.00000 0.00000 0.00079 0.00079 -1.89509 D6 1.11628 0.00000 0.00000 0.00057 0.00057 1.11685 D7 -3.04356 0.00002 0.00000 0.00353 0.00353 -3.04003 D8 0.11324 0.00001 0.00000 0.00436 0.00436 0.11760 D9 0.47284 0.00003 0.00000 0.00441 0.00441 0.47725 D10 -2.65355 0.00001 0.00000 0.00524 0.00524 -2.64831 D11 0.89138 -0.00001 0.00000 0.00033 0.00033 0.89170 D12 -3.05211 0.00001 0.00000 0.00072 0.00072 -3.05139 D13 3.04768 -0.00001 0.00000 0.00037 0.00037 3.04806 D14 -0.89580 0.00001 0.00000 0.00077 0.00077 -0.89504 D15 -3.00244 0.00000 0.00000 -0.00041 -0.00041 -3.00285 D16 -0.02159 -0.00001 0.00000 -0.00085 -0.00085 -0.02244 D17 0.01117 0.00000 0.00000 -0.00062 -0.00062 0.01054 D18 2.99202 0.00000 0.00000 -0.00106 -0.00106 2.99095 D19 -2.91675 0.00001 0.00000 0.00090 0.00090 -2.91585 D20 0.53217 0.00001 0.00000 -0.00002 -0.00002 0.53215 D21 -1.16887 -0.00001 0.00000 0.00073 0.00073 -1.16814 D22 0.06321 0.00000 0.00000 0.00045 0.00045 0.06366 D23 -2.77106 0.00000 0.00000 -0.00046 -0.00046 -2.77152 D24 1.81109 -0.00002 0.00000 0.00028 0.00028 1.81137 D25 -0.51495 0.00002 0.00000 0.00321 0.00321 -0.51173 D26 2.61667 -0.00001 0.00000 0.00283 0.00283 2.61950 D27 2.92264 0.00002 0.00000 0.00235 0.00235 2.92499 D28 -0.22893 -0.00001 0.00000 0.00197 0.00197 -0.22697 D29 1.12173 -0.00001 0.00000 0.00062 0.00062 1.12236 D30 -3.03227 0.00000 0.00000 0.00064 0.00064 -3.03163 D31 0.01724 -0.00003 0.00000 -0.00512 -0.00512 0.01212 D32 -3.13989 -0.00002 0.00000 -0.00597 -0.00597 3.13732 D33 -0.90831 0.00001 0.00000 -0.00247 -0.00247 -0.91079 D34 -3.11399 0.00000 0.00000 -0.00473 -0.00473 -3.11872 D35 0.01207 0.00001 0.00000 -0.00558 -0.00558 0.00649 D36 2.24364 0.00004 0.00000 -0.00208 -0.00208 2.24156 D37 0.81629 -0.00004 0.00000 -0.00348 -0.00348 0.81281 D38 -2.34084 -0.00003 0.00000 -0.00433 -0.00433 -2.34517 D39 -0.10927 0.00000 0.00000 -0.00083 -0.00083 -0.11010 D40 -3.12299 0.00000 0.00000 -0.00030 -0.00030 -3.12329 D41 0.02000 0.00001 0.00000 0.00018 0.00018 0.02018 D42 0.00769 -0.00003 0.00000 -0.00071 -0.00072 0.00698 D43 -3.13250 -0.00002 0.00000 -0.00024 -0.00024 -3.13274 D44 2.11160 0.00002 0.00000 -0.00050 -0.00050 2.11110 D45 -1.02860 0.00003 0.00000 -0.00002 -0.00002 -1.02862 D46 0.20467 0.00000 0.00000 0.00166 0.00166 0.20634 D47 -2.14282 -0.00003 0.00000 0.00162 0.00163 -2.14119 D48 -0.02007 0.00001 0.00000 -0.00048 -0.00048 -0.02056 D49 3.13210 0.00001 0.00000 -0.00060 -0.00060 3.13149 D50 3.13798 0.00000 0.00000 0.00042 0.00042 3.13840 D51 0.00697 0.00000 0.00000 0.00030 0.00030 0.00726 D52 1.20722 0.00001 0.00000 -0.00065 -0.00065 1.20657 D53 -1.92379 0.00001 0.00000 -0.00077 -0.00077 -1.92457 D54 -2.10369 0.00001 0.00000 0.00181 0.00181 -2.10187 D55 0.18748 -0.00001 0.00000 0.00145 0.00145 0.18893 D56 0.13887 0.00000 0.00000 0.00231 0.00231 0.14118 D57 2.43004 -0.00002 0.00000 0.00195 0.00195 2.43199 D58 -0.12570 0.00000 0.00000 -0.00096 -0.00096 -0.12666 D59 -0.64414 0.00001 0.00000 -0.00055 -0.00055 -0.64469 D60 0.40668 -0.00001 0.00000 -0.00124 -0.00124 0.40544 D61 -0.11176 0.00000 0.00000 -0.00083 -0.00083 -0.11259 D62 1.84066 0.00005 0.00000 0.00050 0.00050 1.84117 D63 1.32222 0.00006 0.00000 0.00091 0.00091 1.32314 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010706 0.001800 NO RMS Displacement 0.003002 0.001200 NO Predicted change in Energy=-5.548799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216358 0.035513 1.456570 2 1 0 -0.894350 0.486935 2.181591 3 6 0 0.064118 -1.322218 1.507066 4 1 0 -0.410846 -1.958005 2.254853 5 6 0 0.844476 -1.912645 0.491958 6 1 0 0.964348 -2.989555 0.447795 7 6 0 1.285138 -1.099432 -0.549478 8 1 0 1.707320 -1.530887 -1.459089 9 6 0 1.550975 0.341611 -0.292785 10 6 0 0.731051 0.953319 0.786491 11 6 0 0.839152 2.238067 1.156560 12 1 0 0.241153 2.682144 1.938647 13 1 0 1.523446 2.937262 0.700050 14 6 0 2.480042 1.002252 -0.997013 15 1 0 2.720207 2.044424 -0.835807 16 1 0 3.064940 0.549729 -1.784968 17 16 0 -1.460398 -0.033278 -0.506439 18 8 0 -1.941854 1.303364 -0.633493 19 8 0 -0.454271 -0.768612 -1.288887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090464 0.000000 3 C 1.387317 2.155616 0.000000 4 H 2.156199 2.493367 1.090413 0.000000 5 C 2.418918 3.411211 1.409967 2.164644 0.000000 6 H 3.400402 4.306599 2.170826 2.494135 1.084461 7 C 2.750785 3.837378 2.402061 3.387887 1.392870 8 H 3.828214 4.908651 3.397313 4.296792 2.167216 9 C 2.505475 3.481849 2.866799 3.953155 2.489304 10 C 1.479512 2.192201 2.478325 3.454826 2.883290 11 C 2.460762 2.668741 3.660486 4.513952 4.203586 12 H 2.728804 2.483411 4.031441 4.696390 4.854791 13 H 3.466899 3.747640 4.574285 5.488401 4.901622 14 C 3.771634 4.664289 4.184526 5.262602 3.659062 15 H 4.232509 4.959384 4.886527 5.947698 4.575995 16 H 4.641002 5.604775 4.831832 5.889818 4.022205 17 S 2.325032 2.795808 2.835440 3.525744 3.137079 18 O 2.992181 3.112639 3.936953 4.617690 4.401476 19 O 2.870672 3.716758 2.896992 3.738266 2.483337 6 7 8 9 10 6 H 0.000000 7 C 2.161023 0.000000 8 H 2.513151 1.091689 0.000000 9 C 3.462551 1.487672 2.211551 0.000000 10 C 3.964265 2.511098 3.488125 1.487044 0.000000 11 C 5.276936 3.774701 4.669085 2.490751 1.341348 12 H 5.908792 4.645535 5.607486 3.488985 2.134549 13 H 5.958472 4.232377 4.965889 2.779188 2.138082 14 C 4.507695 2.458691 2.688384 1.339981 2.498449 15 H 5.483760 3.467743 3.767927 2.135779 2.789105 16 H 4.682333 2.722841 2.505652 2.135887 3.496044 17 S 3.940753 2.945590 3.631090 3.042130 2.729009 18 O 5.295692 4.024173 4.693726 3.638805 3.046852 19 O 3.156126 1.918778 2.298371 2.499165 2.945714 11 12 13 14 15 11 C 0.000000 12 H 1.080031 0.000000 13 H 1.079599 1.800968 0.000000 14 C 2.976178 4.056200 2.745790 0.000000 15 H 2.746888 3.774916 2.142021 1.081568 0.000000 16 H 4.056748 5.136757 3.775160 1.080628 1.803846 17 S 3.634901 4.030787 4.379846 4.103663 4.680041 18 O 3.436852 3.644511 4.056632 4.447019 4.724925 19 O 4.085740 4.775805 4.647660 3.439671 4.265649 16 17 18 19 16 H 0.000000 17 S 4.738482 0.000000 18 O 5.192480 1.426378 0.000000 19 O 3.790641 1.471473 2.633540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271816 0.095482 1.456294 2 1 0 -0.823449 0.696283 2.180069 3 6 0 -0.217601 -1.284841 1.584437 4 1 0 -0.748054 -1.786727 2.394209 5 6 0 0.395337 -2.056570 0.576097 6 1 0 0.332550 -3.138979 0.598541 7 6 0 0.904726 -1.391402 -0.536630 8 1 0 1.197326 -1.940111 -1.433897 9 6 0 1.419620 -0.003461 -0.389419 10 6 0 0.774893 0.799619 0.683282 11 6 0 1.115044 2.067000 0.961233 12 1 0 0.644193 2.650390 1.738680 13 1 0 1.878628 2.612882 0.427860 14 6 0 2.403754 0.448753 -1.178425 15 1 0 2.821913 1.443012 -1.098532 16 1 0 2.859975 -0.141077 -1.960550 17 16 0 -1.619464 0.123611 -0.438126 18 8 0 -1.879395 1.512658 -0.631875 19 8 0 -0.795028 -0.815275 -1.215321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949257 1.1025137 0.9369732 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5762881657 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000297 -0.000758 0.001967 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953592174278E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046467 -0.000007479 -0.000004103 2 1 0.000017209 0.000004605 -0.000002591 3 6 -0.000038719 0.000042773 -0.000001848 4 1 0.000005687 -0.000002254 0.000005599 5 6 0.000005528 -0.000021935 -0.000057733 6 1 -0.000009962 -0.000002158 -0.000001551 7 6 0.000000513 -0.000007695 0.000075123 8 1 -0.000001929 0.000010168 -0.000003639 9 6 -0.000163949 0.000034982 -0.000068310 10 6 0.000057340 -0.000043551 0.000059263 11 6 0.000021957 0.000027421 -0.000012406 12 1 0.000002187 0.000000228 0.000007209 13 1 -0.000002811 0.000003314 -0.000007196 14 6 0.000031293 -0.000015645 0.000035225 15 1 0.000003826 -0.000003692 0.000003344 16 1 -0.000003409 0.000002702 -0.000001463 17 16 -0.000023208 -0.000016406 0.000040671 18 8 -0.000045372 0.000002146 -0.000031576 19 8 0.000097353 -0.000007524 -0.000034017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163949 RMS 0.000036862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042587 RMS 0.000014651 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02755 0.00183 0.00631 0.01012 0.01079 Eigenvalues --- 0.01207 0.01304 0.01672 0.01837 0.02235 Eigenvalues --- 0.02385 0.02436 0.02602 0.02878 0.02960 Eigenvalues --- 0.03240 0.03607 0.04838 0.06273 0.07193 Eigenvalues --- 0.07353 0.08410 0.08651 0.08897 0.09938 Eigenvalues --- 0.10359 0.10667 0.11044 0.11153 0.11763 Eigenvalues --- 0.13079 0.14064 0.14084 0.25360 0.25850 Eigenvalues --- 0.26588 0.26842 0.26947 0.27747 0.27833 Eigenvalues --- 0.27975 0.28237 0.31710 0.32944 0.33816 Eigenvalues --- 0.46630 0.51652 0.62096 0.69851 0.75976 Eigenvalues --- 0.76376 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 D23 1 0.61920 0.35822 0.20433 -0.19081 -0.17119 R14 D33 D4 D3 D37 1 0.17117 -0.16603 0.15488 0.14080 0.13410 RFO step: Lambda0=4.734089943D-10 Lambda=-4.14672373D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051425 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 -0.00001 0.00000 -0.00001 -0.00001 2.06067 R2 2.62165 -0.00002 0.00000 0.00001 0.00001 2.62166 R3 2.79587 -0.00003 0.00000 -0.00021 -0.00021 2.79566 R4 4.39367 0.00001 0.00000 0.00006 0.00006 4.39373 R5 2.06058 0.00000 0.00000 0.00001 0.00001 2.06059 R6 2.66445 0.00002 0.00000 -0.00001 -0.00001 2.66444 R7 2.04933 0.00000 0.00000 -0.00003 -0.00003 2.04931 R8 2.63214 -0.00003 0.00000 0.00006 0.00006 2.63220 R9 2.06299 0.00000 0.00000 0.00004 0.00004 2.06303 R10 2.81129 -0.00001 0.00000 0.00010 0.00010 2.81139 R11 3.62597 -0.00004 0.00000 -0.00077 -0.00077 3.62520 R12 2.81011 -0.00004 0.00000 -0.00020 -0.00020 2.80991 R13 2.53220 -0.00001 0.00000 0.00002 0.00002 2.53221 R14 4.72274 -0.00003 0.00000 -0.00045 -0.00045 4.72229 R15 2.53478 0.00003 0.00000 0.00000 0.00000 2.53478 R16 5.15708 0.00004 0.00000 0.00114 0.00114 5.15821 R17 2.04096 0.00000 0.00000 0.00000 0.00000 2.04096 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04385 R20 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 R21 2.69546 0.00002 0.00000 -0.00006 -0.00006 2.69541 R22 2.78068 0.00004 0.00000 0.00031 0.00031 2.78099 A1 2.10208 0.00000 0.00000 0.00000 0.00000 2.10209 A2 2.02913 -0.00001 0.00000 -0.00027 -0.00027 2.02886 A3 1.81411 0.00001 0.00000 0.00002 0.00002 1.81414 A4 2.08764 0.00001 0.00000 0.00027 0.00027 2.08791 A5 1.68097 -0.00002 0.00000 -0.00049 -0.00049 1.68048 A6 2.10312 0.00000 0.00000 0.00004 0.00004 2.10316 A7 2.08922 0.00001 0.00000 -0.00008 -0.00008 2.08914 A8 2.08363 0.00000 0.00000 0.00004 0.00004 2.08367 A9 2.10172 0.00001 0.00000 0.00010 0.00010 2.10182 A10 2.05886 -0.00002 0.00000 -0.00017 -0.00017 2.05869 A11 2.11105 0.00001 0.00000 0.00009 0.00009 2.11114 A12 2.11133 0.00000 0.00000 -0.00005 -0.00005 2.11128 A13 2.08640 0.00001 0.00000 0.00027 0.00027 2.08667 A14 1.67297 0.00000 0.00000 -0.00011 -0.00011 1.67286 A15 2.04597 -0.00001 0.00000 -0.00022 -0.00022 2.04576 A16 1.66858 -0.00001 0.00000 0.00005 0.00005 1.66863 A17 2.00995 0.00001 0.00000 -0.00006 -0.00006 2.00988 A18 2.10689 0.00000 0.00000 0.00002 0.00002 2.10691 A19 2.16630 -0.00002 0.00000 0.00004 0.00004 2.16633 A20 1.60041 0.00003 0.00000 0.00017 0.00017 1.60058 A21 2.17228 0.00001 0.00000 0.00031 0.00031 2.17259 A22 2.01153 -0.00001 0.00000 -0.00006 -0.00006 2.01148 A23 2.11861 0.00002 0.00000 0.00009 0.00009 2.11869 A24 2.15293 -0.00001 0.00000 -0.00003 -0.00003 2.15289 A25 1.52097 -0.00001 0.00000 -0.00005 -0.00005 1.52092 A26 2.14325 0.00002 0.00000 0.00052 0.00052 2.14377 A27 2.15194 0.00000 0.00000 0.00001 0.00001 2.15195 A28 2.15884 0.00000 0.00000 -0.00002 -0.00002 2.15883 A29 1.97236 0.00000 0.00000 0.00001 0.00001 1.97237 A30 2.15399 0.00000 0.00000 -0.00001 -0.00001 2.15397 A31 2.15560 0.00000 0.00000 0.00002 0.00002 2.15562 A32 1.97360 0.00000 0.00000 -0.00001 -0.00001 1.97359 A33 1.80090 0.00002 0.00000 0.00019 0.00019 1.80109 A34 1.66883 -0.00001 0.00000 -0.00020 -0.00020 1.66863 A35 1.54527 0.00003 0.00000 0.00067 0.00067 1.54593 A36 1.45405 -0.00001 0.00000 -0.00047 -0.00047 1.45358 A37 2.28064 -0.00001 0.00000 0.00016 0.00016 2.28080 A38 2.09565 0.00000 0.00000 0.00015 0.00015 2.09580 A39 1.68573 0.00000 0.00000 0.00044 0.00044 1.68617 D1 0.02917 0.00000 0.00000 0.00005 0.00005 0.02922 D2 3.04111 0.00001 0.00000 0.00005 0.00005 3.04116 D3 2.77918 0.00000 0.00000 0.00001 0.00001 2.77920 D4 -0.49206 0.00001 0.00000 0.00001 0.00001 -0.49205 D5 -1.89509 0.00001 0.00000 0.00035 0.00035 -1.89474 D6 1.11685 0.00002 0.00000 0.00035 0.00035 1.11720 D7 -3.04003 0.00000 0.00000 0.00000 0.00000 -3.04003 D8 0.11760 0.00000 0.00000 0.00023 0.00023 0.11783 D9 0.47725 0.00000 0.00000 -0.00001 -0.00001 0.47724 D10 -2.64831 -0.00001 0.00000 0.00021 0.00021 -2.64810 D11 0.89170 -0.00001 0.00000 -0.00101 -0.00101 0.89069 D12 -3.05139 -0.00001 0.00000 -0.00085 -0.00085 -3.05225 D13 3.04806 -0.00001 0.00000 -0.00118 -0.00118 3.04687 D14 -0.89504 -0.00002 0.00000 -0.00103 -0.00103 -0.89606 D15 -3.00285 -0.00001 0.00000 -0.00002 -0.00002 -3.00287 D16 -0.02244 0.00000 0.00000 0.00014 0.00014 -0.02230 D17 0.01054 0.00000 0.00000 -0.00002 -0.00002 0.01053 D18 2.99095 0.00001 0.00000 0.00014 0.00014 2.99110 D19 -2.91585 -0.00001 0.00000 -0.00034 -0.00034 -2.91619 D20 0.53215 -0.00002 0.00000 -0.00032 -0.00032 0.53183 D21 -1.16814 -0.00003 0.00000 -0.00036 -0.00036 -1.16850 D22 0.06366 0.00000 0.00000 -0.00018 -0.00018 0.06349 D23 -2.77152 -0.00001 0.00000 -0.00016 -0.00016 -2.77168 D24 1.81137 -0.00002 0.00000 -0.00020 -0.00020 1.81117 D25 -0.51173 0.00002 0.00000 0.00027 0.00027 -0.51146 D26 2.61950 0.00000 0.00000 -0.00030 -0.00030 2.61920 D27 2.92499 0.00001 0.00000 0.00026 0.00026 2.92524 D28 -0.22697 -0.00002 0.00000 -0.00031 -0.00031 -0.22728 D29 1.12236 0.00001 0.00000 -0.00061 -0.00061 1.12174 D30 -3.03163 0.00001 0.00000 -0.00067 -0.00067 -3.03230 D31 0.01212 -0.00001 0.00000 -0.00012 -0.00012 0.01200 D32 3.13732 -0.00001 0.00000 -0.00035 -0.00035 3.13698 D33 -0.91079 0.00000 0.00000 0.00027 0.00027 -0.91052 D34 -3.11872 0.00001 0.00000 0.00047 0.00047 -3.11824 D35 0.00649 0.00001 0.00000 0.00024 0.00024 0.00673 D36 2.24156 0.00002 0.00000 0.00086 0.00086 2.24242 D37 0.81281 -0.00001 0.00000 -0.00015 -0.00015 0.81265 D38 -2.34517 -0.00001 0.00000 -0.00038 -0.00038 -2.34556 D39 -0.11010 0.00000 0.00000 0.00023 0.00023 -0.10987 D40 -3.12329 0.00001 0.00000 0.00042 0.00042 -3.12286 D41 0.02018 0.00001 0.00000 0.00042 0.00042 0.02060 D42 0.00698 -0.00002 0.00000 -0.00020 -0.00020 0.00678 D43 -3.13274 -0.00002 0.00000 -0.00020 -0.00020 -3.13294 D44 2.11110 0.00002 0.00000 0.00050 0.00050 2.11160 D45 -1.02862 0.00001 0.00000 0.00050 0.00050 -1.02812 D46 0.20634 0.00000 0.00000 -0.00040 -0.00040 0.20594 D47 -2.14119 -0.00001 0.00000 -0.00084 -0.00084 -2.14203 D48 -0.02056 0.00000 0.00000 -0.00005 -0.00005 -0.02061 D49 3.13149 0.00000 0.00000 -0.00006 -0.00006 3.13143 D50 3.13840 0.00000 0.00000 0.00020 0.00020 3.13859 D51 0.00726 0.00000 0.00000 0.00018 0.00018 0.00745 D52 1.20657 0.00001 0.00000 -0.00019 -0.00019 1.20637 D53 -1.92457 0.00001 0.00000 -0.00021 -0.00021 -1.92477 D54 -2.10187 0.00001 0.00000 -0.00053 -0.00053 -2.10241 D55 0.18893 0.00000 0.00000 -0.00043 -0.00043 0.18851 D56 0.14118 -0.00001 0.00000 -0.00038 -0.00038 0.14081 D57 2.43199 -0.00002 0.00000 -0.00027 -0.00027 2.43172 D58 -0.12666 0.00001 0.00000 0.00098 0.00098 -0.12567 D59 -0.64469 0.00001 0.00000 0.00054 0.00054 -0.64415 D60 0.40544 0.00000 0.00000 0.00068 0.00068 0.40612 D61 -0.11259 0.00000 0.00000 0.00024 0.00024 -0.11235 D62 1.84117 0.00003 0.00000 0.00113 0.00113 1.84229 D63 1.32314 0.00003 0.00000 0.00069 0.00069 1.32382 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.071056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216176 0.035725 1.456362 2 1 0 -0.894018 0.487353 2.181392 3 6 0 0.063979 -1.322077 1.506922 4 1 0 -0.411110 -1.957750 2.254732 5 6 0 0.844195 -1.912637 0.491790 6 1 0 0.963931 -2.989543 0.447526 7 6 0 1.285043 -1.099256 -0.549479 8 1 0 1.707426 -1.530633 -1.459058 9 6 0 1.550905 0.341860 -0.292917 10 6 0 0.731125 0.953515 0.786355 11 6 0 0.839503 2.238187 1.156603 12 1 0 0.241709 2.682251 1.938854 13 1 0 1.523857 2.937323 0.700086 14 6 0 2.480330 1.002321 -0.996856 15 1 0 2.720757 2.044395 -0.835452 16 1 0 3.065276 0.549750 -1.784737 17 16 0 -1.460769 -0.034117 -0.506298 18 8 0 -1.943733 1.301956 -0.633285 19 8 0 -0.453943 -0.768635 -1.288918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090461 0.000000 3 C 1.387324 2.155621 0.000000 4 H 2.156232 2.493412 1.090417 0.000000 5 C 2.418864 3.411171 1.409962 2.164670 0.000000 6 H 3.400390 4.306631 2.170871 2.494259 1.084446 7 C 2.750498 3.837094 2.401964 3.387853 1.392902 8 H 3.827976 4.908427 3.397272 4.296843 2.167233 9 C 2.505249 3.481525 2.866890 3.953255 2.489570 10 C 1.479402 2.191923 2.478431 3.454895 2.883467 11 C 2.460722 2.668465 3.660551 4.513957 4.203729 12 H 2.728838 2.483200 4.031476 4.696335 4.854893 13 H 3.466834 3.747364 4.574354 5.488421 4.901779 14 C 3.771437 4.663977 4.184553 5.262630 3.659232 15 H 4.232345 4.959065 4.886544 5.947688 4.576150 16 H 4.640784 5.604469 4.831826 5.889833 4.022328 17 S 2.325064 2.795856 2.834917 3.524973 3.136539 18 O 2.992393 3.112537 3.936616 4.616845 4.401357 19 O 2.870556 3.716748 2.896768 3.738085 2.482906 6 7 8 9 10 6 H 0.000000 7 C 2.161092 0.000000 8 H 2.513218 1.091709 0.000000 9 C 3.462809 1.487724 2.211474 0.000000 10 C 3.964431 2.511005 3.487985 1.486939 0.000000 11 C 5.277067 3.774618 4.668938 2.490634 1.341346 12 H 5.908885 4.645443 5.607364 3.488872 2.134551 13 H 5.958611 4.232305 4.965706 2.779067 2.138073 14 C 4.507847 2.458756 2.688283 1.339989 2.498388 15 H 5.483886 3.467794 3.767831 2.135772 2.789069 16 H 4.682440 2.722923 2.505558 2.135899 3.495969 17 S 3.939986 2.945482 3.631084 3.042543 2.729610 18 O 5.295246 4.024653 4.694297 3.640073 3.048221 19 O 3.155636 1.918372 2.298065 2.498926 2.945665 11 12 13 14 15 11 C 0.000000 12 H 1.080031 0.000000 13 H 1.079602 1.800975 0.000000 14 C 2.976083 4.056105 2.745667 0.000000 15 H 2.746808 3.774826 2.141907 1.081561 0.000000 16 H 4.056645 5.136654 3.775026 1.080619 1.803829 17 S 3.635911 4.031855 4.380959 4.104523 4.681208 18 O 3.438986 3.646542 4.059123 4.449078 4.727531 19 O 4.085896 4.776092 4.647789 3.439701 4.265851 16 17 18 19 16 H 0.000000 17 S 4.739239 0.000000 18 O 5.194403 1.426349 0.000000 19 O 3.790630 1.471635 2.633757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271283 0.096876 1.455993 2 1 0 -0.822115 0.698799 2.179440 3 6 0 -0.218758 -1.283441 1.584977 4 1 0 -0.749792 -1.784220 2.395059 5 6 0 0.393222 -2.056441 0.577036 6 1 0 0.329221 -3.138753 0.599983 7 6 0 0.903462 -1.392247 -0.535923 8 1 0 1.195705 -1.941695 -1.432878 9 6 0 1.419769 -0.004678 -0.389625 10 6 0 0.776001 0.799555 0.682644 11 6 0 1.117688 2.066638 0.960061 12 1 0 0.647647 2.650885 1.737354 13 1 0 1.881848 2.611399 0.426362 14 6 0 2.404669 0.445904 -1.178623 15 1 0 2.824070 1.439661 -1.099093 16 1 0 2.860326 -0.144859 -1.960360 17 16 0 -1.619652 0.124383 -0.437962 18 8 0 -1.879783 1.513281 -0.632293 19 8 0 -0.795356 -0.815074 -1.214922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951981 1.1021622 0.9367504 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5699281400 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 -0.000053 0.000409 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953564704020E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049211 -0.000011768 0.000030018 2 1 0.000000807 -0.000006324 0.000013182 3 6 -0.000007568 0.000006495 -0.000018616 4 1 0.000008325 0.000002624 0.000004402 5 6 0.000016945 0.000012941 -0.000001507 6 1 -0.000005754 0.000000351 -0.000002295 7 6 -0.000027774 0.000016972 -0.000008244 8 1 -0.000003110 0.000002170 -0.000000165 9 6 -0.000088454 -0.000028762 -0.000071714 10 6 0.000070727 -0.000012823 0.000055930 11 6 0.000010724 0.000045552 -0.000010163 12 1 0.000002049 0.000001012 0.000006512 13 1 -0.000004256 0.000003712 -0.000005815 14 6 0.000017148 -0.000025102 0.000031353 15 1 -0.000000392 0.000001825 -0.000000871 16 1 -0.000001590 -0.000000423 -0.000003357 17 16 0.000057703 -0.000059311 0.000005598 18 8 -0.000033140 0.000020617 -0.000028305 19 8 0.000036820 0.000030241 0.000004056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088454 RMS 0.000027710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046228 RMS 0.000011929 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02839 0.00083 0.00503 0.00993 0.01045 Eigenvalues --- 0.01180 0.01277 0.01545 0.01848 0.02160 Eigenvalues --- 0.02283 0.02416 0.02546 0.02811 0.02991 Eigenvalues --- 0.03236 0.03826 0.04459 0.06242 0.07156 Eigenvalues --- 0.07290 0.08402 0.08644 0.08816 0.09926 Eigenvalues --- 0.10335 0.10659 0.11036 0.11148 0.11739 Eigenvalues --- 0.13040 0.14007 0.14100 0.25357 0.25847 Eigenvalues --- 0.26601 0.26842 0.26946 0.27755 0.27841 Eigenvalues --- 0.27975 0.28238 0.31734 0.32978 0.33799 Eigenvalues --- 0.46599 0.51591 0.62083 0.69781 0.75922 Eigenvalues --- 0.76374 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 R14 1 0.62646 0.35673 0.19872 -0.18983 0.17633 D33 D23 D4 D3 D37 1 -0.17084 -0.16949 0.15832 0.14238 0.14064 RFO step: Lambda0=1.553121933D-08 Lambda=-1.02323031D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376505 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 0.00001 0.00000 0.00003 0.00003 2.06070 R2 2.62166 -0.00001 0.00000 -0.00022 -0.00022 2.62144 R3 2.79566 0.00004 0.00000 0.00058 0.00058 2.79625 R4 4.39373 0.00001 0.00000 0.00197 0.00197 4.39571 R5 2.06059 0.00000 0.00000 -0.00002 -0.00002 2.06057 R6 2.66444 0.00001 0.00000 0.00024 0.00024 2.66468 R7 2.04931 0.00000 0.00000 0.00001 0.00001 2.04931 R8 2.63220 -0.00001 0.00000 -0.00019 -0.00019 2.63201 R9 2.06303 0.00000 0.00000 -0.00007 -0.00007 2.06297 R10 2.81139 -0.00003 0.00000 -0.00021 -0.00021 2.81118 R11 3.62520 -0.00004 0.00000 -0.00021 -0.00021 3.62499 R12 2.80991 0.00001 0.00000 0.00045 0.00045 2.81036 R13 2.53221 -0.00002 0.00000 -0.00007 -0.00007 2.53214 R14 4.72229 -0.00003 0.00000 -0.00041 -0.00041 4.72188 R15 2.53478 0.00005 0.00000 0.00007 0.00007 2.53485 R16 5.15821 0.00002 0.00000 0.00213 0.00213 5.16034 R17 2.04096 0.00000 0.00000 0.00003 0.00003 2.04099 R18 2.04015 0.00000 0.00000 -0.00001 -0.00001 2.04014 R19 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R20 2.04207 0.00000 0.00000 0.00003 0.00003 2.04211 R21 2.69541 0.00003 0.00000 -0.00017 -0.00017 2.69524 R22 2.78099 -0.00002 0.00000 -0.00107 -0.00107 2.77991 A1 2.10209 0.00000 0.00000 0.00027 0.00027 2.10236 A2 2.02886 0.00001 0.00000 0.00041 0.00041 2.02927 A3 1.81414 0.00002 0.00000 0.00007 0.00007 1.81421 A4 2.08791 -0.00002 0.00000 -0.00034 -0.00034 2.08757 A5 1.68048 -0.00002 0.00000 -0.00104 -0.00104 1.67944 A6 2.10316 0.00000 0.00000 -0.00004 -0.00004 2.10311 A7 2.08914 0.00001 0.00000 0.00022 0.00022 2.08936 A8 2.08367 0.00000 0.00000 -0.00018 -0.00018 2.08349 A9 2.10182 -0.00001 0.00000 -0.00029 -0.00029 2.10153 A10 2.05869 0.00001 0.00000 0.00036 0.00036 2.05905 A11 2.11114 0.00000 0.00000 -0.00009 -0.00009 2.11105 A12 2.11128 0.00000 0.00000 0.00017 0.00017 2.11145 A13 2.08667 -0.00001 0.00000 -0.00111 -0.00111 2.08556 A14 1.67286 0.00000 0.00000 0.00181 0.00181 1.67467 A15 2.04576 0.00000 0.00000 0.00062 0.00062 2.04637 A16 1.66863 0.00000 0.00000 -0.00074 -0.00074 1.66789 A17 2.00988 0.00001 0.00000 0.00023 0.00023 2.01012 A18 2.10691 -0.00001 0.00000 -0.00039 -0.00038 2.10653 A19 2.16633 -0.00001 0.00000 0.00012 0.00012 2.16646 A20 1.60058 0.00002 0.00000 -0.00093 -0.00093 1.59965 A21 2.17259 0.00000 0.00000 0.00290 0.00290 2.17549 A22 2.01148 -0.00001 0.00000 0.00003 0.00003 2.01151 A23 2.11869 0.00001 0.00000 0.00007 0.00007 2.11876 A24 2.15289 0.00000 0.00000 -0.00010 -0.00009 2.15280 A25 1.52092 -0.00002 0.00000 0.00102 0.00102 1.52194 A26 2.14377 0.00002 0.00000 -0.00136 -0.00136 2.14241 A27 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15193 A28 2.15883 0.00000 0.00000 0.00003 0.00003 2.15886 A29 1.97237 0.00000 0.00000 -0.00001 -0.00001 1.97236 A30 2.15397 0.00000 0.00000 0.00008 0.00008 2.15405 A31 2.15562 0.00000 0.00000 -0.00005 -0.00005 2.15556 A32 1.97359 0.00000 0.00000 -0.00002 -0.00002 1.97357 A33 1.80109 0.00001 0.00000 0.00075 0.00075 1.80185 A34 1.66863 0.00001 0.00000 0.00070 0.00070 1.66933 A35 1.54593 0.00002 0.00000 0.00370 0.00370 1.54964 A36 1.45358 0.00000 0.00000 -0.00147 -0.00147 1.45211 A37 2.28080 -0.00001 0.00000 0.00131 0.00131 2.28211 A38 2.09580 0.00000 0.00000 0.00025 0.00024 2.09604 A39 1.68617 0.00000 0.00000 0.00248 0.00247 1.68865 D1 0.02922 0.00000 0.00000 -0.00095 -0.00095 0.02827 D2 3.04116 0.00000 0.00000 -0.00100 -0.00100 3.04016 D3 2.77920 0.00000 0.00000 0.00012 0.00012 2.77932 D4 -0.49205 0.00000 0.00000 0.00007 0.00007 -0.49198 D5 -1.89474 -0.00002 0.00000 -0.00044 -0.00044 -1.89518 D6 1.11720 -0.00001 0.00000 -0.00048 -0.00049 1.11671 D7 -3.04003 0.00000 0.00000 -0.00159 -0.00159 -3.04162 D8 0.11783 -0.00001 0.00000 -0.00185 -0.00185 0.11598 D9 0.47724 0.00000 0.00000 -0.00261 -0.00261 0.47463 D10 -2.64810 0.00000 0.00000 -0.00286 -0.00286 -2.65096 D11 0.89069 0.00000 0.00000 -0.00576 -0.00576 0.88494 D12 -3.05225 0.00000 0.00000 -0.00376 -0.00376 -3.05600 D13 3.04687 0.00000 0.00000 -0.00583 -0.00583 3.04104 D14 -0.89606 0.00001 0.00000 -0.00383 -0.00383 -0.89989 D15 -3.00287 0.00000 0.00000 0.00076 0.00076 -3.00211 D16 -0.02230 0.00000 0.00000 0.00058 0.00058 -0.02172 D17 0.01053 0.00000 0.00000 0.00072 0.00072 0.01124 D18 2.99110 0.00000 0.00000 0.00054 0.00054 2.99164 D19 -2.91619 0.00000 0.00000 0.00006 0.00007 -2.91612 D20 0.53183 0.00001 0.00000 0.00117 0.00117 0.53300 D21 -1.16850 0.00000 0.00000 0.00036 0.00036 -1.16814 D22 0.06349 0.00000 0.00000 -0.00014 -0.00014 0.06335 D23 -2.77168 0.00000 0.00000 0.00097 0.00097 -2.77072 D24 1.81117 -0.00001 0.00000 0.00016 0.00016 1.81133 D25 -0.51146 0.00000 0.00000 -0.00356 -0.00356 -0.51502 D26 2.61920 -0.00001 0.00000 -0.00607 -0.00607 2.61313 D27 2.92524 0.00001 0.00000 -0.00243 -0.00243 2.92281 D28 -0.22728 0.00000 0.00000 -0.00494 -0.00494 -0.23222 D29 1.12174 0.00000 0.00000 -0.00618 -0.00618 1.11557 D30 -3.03230 0.00000 0.00000 -0.00581 -0.00581 -3.03812 D31 0.01200 -0.00001 0.00000 0.00414 0.00415 0.01614 D32 3.13698 0.00000 0.00000 0.00441 0.00441 3.14138 D33 -0.91052 0.00001 0.00000 0.00344 0.00344 -0.90708 D34 -3.11824 0.00000 0.00000 0.00676 0.00676 -3.11149 D35 0.00673 0.00001 0.00000 0.00702 0.00702 0.01375 D36 2.24242 0.00002 0.00000 0.00606 0.00606 2.24847 D37 0.81265 -0.00001 0.00000 0.00351 0.00351 0.81616 D38 -2.34556 0.00000 0.00000 0.00377 0.00377 -2.34178 D39 -0.10987 0.00000 0.00000 0.00281 0.00281 -0.10706 D40 -3.12286 0.00000 0.00000 0.00201 0.00201 -3.12086 D41 0.02060 0.00000 0.00000 0.00251 0.00250 0.02310 D42 0.00678 -0.00001 0.00000 -0.00074 -0.00074 0.00604 D43 -3.13294 -0.00001 0.00000 -0.00024 -0.00024 -3.13318 D44 2.11160 0.00001 0.00000 0.00129 0.00129 2.11289 D45 -1.02812 0.00001 0.00000 0.00179 0.00179 -1.02633 D46 0.20594 0.00000 0.00000 -0.00508 -0.00509 0.20085 D47 -2.14203 -0.00001 0.00000 -0.00642 -0.00642 -2.14846 D48 -0.02061 0.00000 0.00000 0.00049 0.00049 -0.02012 D49 3.13143 0.00001 0.00000 0.00046 0.00045 3.13189 D50 3.13859 -0.00001 0.00000 0.00021 0.00021 3.13880 D51 0.00745 0.00000 0.00000 0.00018 0.00018 0.00762 D52 1.20637 0.00001 0.00000 0.00003 0.00003 1.20640 D53 -1.92477 0.00001 0.00000 -0.00001 0.00000 -1.92478 D54 -2.10241 0.00000 0.00000 -0.00564 -0.00564 -2.10804 D55 0.18851 -0.00001 0.00000 -0.00476 -0.00476 0.18374 D56 0.14081 -0.00001 0.00000 -0.00557 -0.00556 0.13524 D57 2.43172 -0.00002 0.00000 -0.00469 -0.00469 2.42703 D58 -0.12567 0.00000 0.00000 0.00596 0.00596 -0.11971 D59 -0.64415 0.00000 0.00000 0.00375 0.00376 -0.64039 D60 0.40612 0.00000 0.00000 0.00496 0.00496 0.41108 D61 -0.11235 0.00000 0.00000 0.00275 0.00275 -0.10959 D62 1.84229 0.00002 0.00000 0.00832 0.00831 1.85061 D63 1.32382 0.00003 0.00000 0.00611 0.00611 1.32993 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.019483 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-5.035075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215155 0.036002 1.457285 2 1 0 -0.892465 0.487232 2.183083 3 6 0 0.065478 -1.321621 1.506762 4 1 0 -0.408065 -1.957704 2.255187 5 6 0 0.844001 -1.911863 0.489972 6 1 0 0.963095 -2.988820 0.445093 7 6 0 1.283565 -1.098466 -0.551693 8 1 0 1.704336 -1.529614 -1.462086 9 6 0 1.551400 0.341839 -0.293276 10 6 0 0.731060 0.954137 0.785536 11 6 0 0.837881 2.239590 1.153653 12 1 0 0.239934 2.684071 1.935569 13 1 0 1.520985 2.938951 0.695626 14 6 0 2.485020 1.000318 -0.993439 15 1 0 2.728580 2.041293 -0.829633 16 1 0 3.070325 0.547167 -1.780744 17 16 0 -1.462696 -0.035670 -0.504673 18 8 0 -1.954043 1.297573 -0.628181 19 8 0 -0.454950 -0.764428 -1.290418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 C 1.387207 2.155693 0.000000 4 H 2.156091 2.493503 1.090405 0.000000 5 C 2.419026 3.411392 1.410088 2.164660 0.000000 6 H 3.400347 4.306582 2.170809 2.493937 1.084451 7 C 2.751213 3.837778 2.402243 3.387990 1.392801 8 H 3.828620 4.909002 3.397525 4.296931 2.167215 9 C 2.505737 3.482236 2.866217 3.952476 2.488587 10 C 1.479710 2.192481 2.478354 3.454895 2.883413 11 C 2.461072 2.669191 3.661081 4.514757 4.204173 12 H 2.729126 2.483887 4.032354 4.697674 4.855642 13 H 3.467192 3.748093 4.574814 5.489144 4.902143 14 C 3.771856 4.664864 4.182893 5.260552 3.657083 15 H 4.232820 4.960195 4.884675 5.945304 4.573887 16 H 4.641175 5.605285 4.830028 5.887471 4.019888 17 S 2.326107 2.796894 2.834582 3.524669 3.135327 18 O 2.994070 3.112362 3.936574 4.615267 4.402249 19 O 2.871944 3.717967 2.899228 3.741312 2.484687 6 7 8 9 10 6 H 0.000000 7 C 2.160953 0.000000 8 H 2.513176 1.091674 0.000000 9 C 3.461875 1.487614 2.211751 0.000000 10 C 3.964423 2.511299 3.488279 1.487179 0.000000 11 C 5.277689 3.774845 4.669018 2.490817 1.341383 12 H 5.909837 4.645775 5.607466 3.489089 2.134585 13 H 5.959235 4.232365 4.965623 2.779180 2.138119 14 C 4.505425 2.458360 2.688801 1.339951 2.498652 15 H 5.481232 3.467479 3.768348 2.135785 2.789402 16 H 4.679527 2.722350 2.506090 2.135850 3.496223 17 S 3.937971 2.945114 3.630235 3.044992 2.730736 18 O 5.294787 4.028518 4.698097 3.648797 3.053902 19 O 3.157652 1.918261 2.297280 2.498711 2.944429 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 H 1.079596 1.800976 0.000000 14 C 2.976384 4.056417 2.746015 0.000000 15 H 2.747269 3.775297 2.142543 1.081565 0.000000 16 H 4.056943 5.136969 3.775380 1.080637 1.803833 17 S 3.635863 4.031219 4.380804 4.110551 4.688941 18 O 3.443423 3.648113 4.064776 4.463973 4.745593 19 O 4.082770 4.773049 4.643674 3.441794 4.268402 16 17 18 19 16 H 0.000000 17 S 4.745139 0.000000 18 O 5.209202 1.426258 0.000000 19 O 3.793186 1.471067 2.633948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270784 0.099536 1.455991 2 1 0 -0.824378 0.700413 2.178223 3 6 0 -0.211733 -1.280164 1.587466 4 1 0 -0.739661 -1.781852 2.399000 5 6 0 0.402791 -2.052516 0.580402 6 1 0 0.342952 -3.135024 0.605513 7 6 0 0.909638 -1.388709 -0.534211 8 1 0 1.203452 -1.938709 -1.430273 9 6 0 1.421518 0.000524 -0.389281 10 6 0 0.772834 0.805321 0.679930 11 6 0 1.107091 2.075531 0.952230 12 1 0 0.633722 2.660081 1.727292 13 1 0 1.867942 2.622673 0.416255 14 6 0 2.409031 0.451072 -1.174962 15 1 0 2.826950 1.445449 -1.095346 16 1 0 2.868239 -0.140251 -1.954220 17 16 0 -1.620936 0.114839 -0.438113 18 8 0 -1.895663 1.500866 -0.632190 19 8 0 -0.790158 -0.817587 -1.215563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969427 1.1001494 0.9353716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5194917255 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001118 0.000069 -0.002468 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953639284108E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205305 0.000045996 -0.000069191 2 1 0.000040051 0.000001581 -0.000025776 3 6 -0.000034992 0.000053435 -0.000004121 4 1 -0.000005054 -0.000010733 0.000004633 5 6 -0.000040871 -0.000061024 -0.000071655 6 1 -0.000004624 -0.000005700 0.000003077 7 6 0.000060376 -0.000011236 0.000136675 8 1 0.000004926 0.000025246 -0.000010854 9 6 -0.000070351 0.000085744 0.000091335 10 6 -0.000069972 -0.000118381 0.000005749 11 6 -0.000013035 -0.000044740 -0.000027864 12 1 0.000001740 -0.000002968 0.000001444 13 1 0.000001734 -0.000000743 -0.000004625 14 6 -0.000022418 0.000056215 -0.000027554 15 1 -0.000003394 -0.000007492 -0.000003811 16 1 0.000007907 0.000002606 0.000015934 17 16 -0.000190616 0.000189027 0.000026953 18 8 0.000039781 -0.000024787 0.000015566 19 8 0.000093506 -0.000172047 -0.000055915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205305 RMS 0.000066690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161507 RMS 0.000032831 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02912 0.00171 0.00538 0.01019 0.01057 Eigenvalues --- 0.01153 0.01262 0.01518 0.01845 0.02123 Eigenvalues --- 0.02285 0.02391 0.02534 0.02806 0.02991 Eigenvalues --- 0.03232 0.03790 0.04431 0.06240 0.07080 Eigenvalues --- 0.07291 0.08402 0.08641 0.08814 0.09921 Eigenvalues --- 0.10326 0.10657 0.11028 0.11137 0.11713 Eigenvalues --- 0.12989 0.13998 0.14107 0.25359 0.25846 Eigenvalues --- 0.26609 0.26842 0.26947 0.27756 0.27843 Eigenvalues --- 0.27974 0.28241 0.31740 0.32985 0.33778 Eigenvalues --- 0.46588 0.51565 0.62075 0.69770 0.75882 Eigenvalues --- 0.76372 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 R14 1 0.63179 0.34967 0.19775 -0.18842 0.16947 D23 D33 D4 D37 D3 1 -0.16681 -0.16636 0.15434 0.14228 0.13894 RFO step: Lambda0=6.850301025D-08 Lambda=-1.97279989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248021 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 -0.00004 0.00000 -0.00005 -0.00005 2.06065 R2 2.62144 -0.00002 0.00000 0.00012 0.00012 2.62156 R3 2.79625 -0.00016 0.00000 -0.00057 -0.00057 2.79567 R4 4.39571 0.00001 0.00000 -0.00068 -0.00068 4.39502 R5 2.06057 0.00001 0.00000 0.00003 0.00003 2.06059 R6 2.66468 -0.00001 0.00000 -0.00016 -0.00016 2.66452 R7 2.04931 0.00001 0.00000 -0.00002 -0.00002 2.04929 R8 2.63201 -0.00003 0.00000 0.00016 0.00015 2.63217 R9 2.06297 0.00000 0.00000 0.00007 0.00007 2.06304 R10 2.81118 0.00005 0.00000 0.00018 0.00018 2.81137 R11 3.62499 0.00001 0.00000 -0.00046 -0.00046 3.62453 R12 2.81036 -0.00013 0.00000 -0.00042 -0.00042 2.80994 R13 2.53214 0.00002 0.00000 0.00006 0.00006 2.53220 R14 4.72188 0.00001 0.00000 0.00020 0.00020 4.72208 R15 2.53485 -0.00006 0.00000 -0.00003 -0.00003 2.53482 R16 5.16034 -0.00002 0.00000 -0.00130 -0.00130 5.15904 R17 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R18 2.04014 0.00000 0.00000 0.00001 0.00001 2.04015 R19 2.04386 -0.00001 0.00000 -0.00001 -0.00001 2.04385 R20 2.04211 -0.00001 0.00000 -0.00003 -0.00003 2.04208 R21 2.69524 -0.00004 0.00000 0.00008 0.00008 2.69532 R22 2.77991 0.00015 0.00000 0.00091 0.00091 2.78082 A1 2.10236 -0.00001 0.00000 -0.00020 -0.00020 2.10216 A2 2.02927 -0.00005 0.00000 -0.00037 -0.00037 2.02890 A3 1.81421 -0.00004 0.00000 0.00011 0.00011 1.81432 A4 2.08757 0.00006 0.00000 0.00044 0.00044 2.08801 A5 1.67944 0.00002 0.00000 0.00044 0.00044 1.67988 A6 2.10311 0.00000 0.00000 0.00003 0.00003 2.10315 A7 2.08936 0.00000 0.00000 -0.00013 -0.00013 2.08923 A8 2.08349 0.00000 0.00000 0.00011 0.00011 2.08360 A9 2.10153 0.00003 0.00000 0.00025 0.00025 2.10178 A10 2.05905 -0.00006 0.00000 -0.00034 -0.00035 2.05870 A11 2.11105 0.00003 0.00000 0.00012 0.00012 2.11117 A12 2.11145 0.00000 0.00000 -0.00010 -0.00010 2.11135 A13 2.08556 0.00002 0.00000 0.00087 0.00087 2.08644 A14 1.67467 0.00001 0.00000 -0.00132 -0.00132 1.67335 A15 2.04637 -0.00001 0.00000 -0.00056 -0.00056 2.04581 A16 1.66789 -0.00002 0.00000 0.00045 0.00045 1.66834 A17 2.01012 0.00000 0.00000 -0.00012 -0.00012 2.01000 A18 2.10653 0.00002 0.00000 0.00023 0.00023 2.10676 A19 2.16646 -0.00003 0.00000 -0.00010 -0.00010 2.16636 A20 1.59965 0.00002 0.00000 0.00089 0.00089 1.60054 A21 2.17549 -0.00001 0.00000 -0.00170 -0.00170 2.17379 A22 2.01151 0.00000 0.00000 -0.00007 -0.00007 2.01144 A23 2.11876 0.00002 0.00000 0.00006 0.00006 2.11882 A24 2.15280 -0.00002 0.00000 0.00001 0.00001 2.15281 A25 1.52194 0.00003 0.00000 -0.00090 -0.00091 1.52104 A26 2.14241 -0.00003 0.00000 0.00081 0.00081 2.14323 A27 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A28 2.15886 0.00000 0.00000 -0.00003 -0.00003 2.15882 A29 1.97236 0.00000 0.00000 0.00002 0.00002 1.97238 A30 2.15405 0.00000 0.00000 -0.00005 -0.00005 2.15400 A31 2.15556 0.00000 0.00000 0.00005 0.00005 2.15562 A32 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A33 1.80185 0.00001 0.00000 -0.00035 -0.00035 1.80150 A34 1.66933 -0.00006 0.00000 -0.00051 -0.00052 1.66881 A35 1.54964 0.00000 0.00000 -0.00245 -0.00245 1.54719 A36 1.45211 -0.00002 0.00000 0.00112 0.00112 1.45323 A37 2.28211 0.00000 0.00000 -0.00087 -0.00087 2.28124 A38 2.09604 -0.00003 0.00000 -0.00025 -0.00026 2.09578 A39 1.68865 -0.00004 0.00000 -0.00190 -0.00190 1.68675 D1 0.02827 0.00000 0.00000 0.00051 0.00051 0.02878 D2 3.04016 0.00002 0.00000 0.00067 0.00067 3.04083 D3 2.77932 -0.00001 0.00000 0.00005 0.00005 2.77937 D4 -0.49198 0.00001 0.00000 0.00021 0.00021 -0.49176 D5 -1.89518 0.00004 0.00000 0.00015 0.00015 -1.89503 D6 1.11671 0.00006 0.00000 0.00032 0.00031 1.11703 D7 -3.04162 -0.00002 0.00000 0.00109 0.00109 -3.04053 D8 0.11598 -0.00001 0.00000 0.00106 0.00106 0.11704 D9 0.47463 -0.00002 0.00000 0.00151 0.00151 0.47614 D10 -2.65096 -0.00001 0.00000 0.00148 0.00148 -2.64948 D11 0.88494 0.00001 0.00000 0.00400 0.00400 0.88894 D12 -3.05600 -0.00001 0.00000 0.00270 0.00270 -3.05330 D13 3.04104 -0.00001 0.00000 0.00398 0.00398 3.04502 D14 -0.89989 -0.00003 0.00000 0.00268 0.00268 -0.89721 D15 -3.00211 -0.00002 0.00000 -0.00059 -0.00058 -3.00270 D16 -0.02172 0.00001 0.00000 -0.00043 -0.00043 -0.02215 D17 0.01124 0.00000 0.00000 -0.00043 -0.00043 0.01081 D18 2.99164 0.00003 0.00000 -0.00028 -0.00028 2.99136 D19 -2.91612 -0.00003 0.00000 -0.00033 -0.00033 -2.91645 D20 0.53300 -0.00005 0.00000 -0.00102 -0.00102 0.53198 D21 -1.16814 -0.00005 0.00000 -0.00065 -0.00065 -1.16879 D22 0.06335 0.00000 0.00000 -0.00017 -0.00017 0.06318 D23 -2.77072 -0.00002 0.00000 -0.00086 -0.00086 -2.77158 D24 1.81133 -0.00002 0.00000 -0.00049 -0.00049 1.81085 D25 -0.51502 0.00002 0.00000 0.00260 0.00260 -0.51242 D26 2.61313 0.00002 0.00000 0.00378 0.00378 2.61691 D27 2.92281 0.00000 0.00000 0.00187 0.00187 2.92468 D28 -0.23222 -0.00001 0.00000 0.00305 0.00305 -0.22917 D29 1.11557 0.00005 0.00000 0.00464 0.00464 1.12020 D30 -3.03812 0.00004 0.00000 0.00438 0.00438 -3.03374 D31 0.01614 0.00000 0.00000 -0.00278 -0.00278 0.01337 D32 3.14138 -0.00001 0.00000 -0.00275 -0.00275 3.13864 D33 -0.90708 -0.00003 0.00000 -0.00242 -0.00242 -0.90950 D34 -3.11149 0.00001 0.00000 -0.00400 -0.00400 -3.11549 D35 0.01375 0.00000 0.00000 -0.00397 -0.00397 0.00978 D36 2.24847 -0.00003 0.00000 -0.00365 -0.00365 2.24483 D37 0.81616 0.00002 0.00000 -0.00242 -0.00243 0.81374 D38 -2.34178 0.00001 0.00000 -0.00239 -0.00239 -2.34418 D39 -0.10706 -0.00002 0.00000 -0.00207 -0.00207 -0.10913 D40 -3.12086 0.00000 0.00000 -0.00116 -0.00117 -3.12202 D41 0.02310 0.00000 0.00000 -0.00145 -0.00145 0.02166 D42 0.00604 0.00000 0.00000 0.00012 0.00012 0.00616 D43 -3.13318 -0.00001 0.00000 -0.00016 -0.00016 -3.13334 D44 2.11289 -0.00001 0.00000 -0.00051 -0.00051 2.11238 D45 -1.02633 -0.00001 0.00000 -0.00079 -0.00079 -1.02712 D46 0.20085 0.00002 0.00000 0.00374 0.00374 0.20459 D47 -2.14846 0.00005 0.00000 0.00422 0.00421 -2.14424 D48 -0.02012 -0.00001 0.00000 0.00004 0.00004 -0.02008 D49 3.13189 -0.00001 0.00000 0.00003 0.00003 3.13192 D50 3.13880 0.00000 0.00000 0.00001 0.00001 3.13881 D51 0.00762 0.00000 0.00000 0.00000 0.00000 0.00762 D52 1.20640 0.00001 0.00000 0.00060 0.00060 1.20700 D53 -1.92478 0.00001 0.00000 0.00059 0.00059 -1.92419 D54 -2.10804 0.00002 0.00000 0.00409 0.00409 -2.10395 D55 0.18374 0.00002 0.00000 0.00349 0.00349 0.18723 D56 0.13524 0.00000 0.00000 0.00377 0.00377 0.13901 D57 2.42703 0.00001 0.00000 0.00317 0.00317 2.43019 D58 -0.11971 0.00001 0.00000 -0.00432 -0.00431 -0.12403 D59 -0.64039 0.00001 0.00000 -0.00270 -0.00270 -0.64308 D60 0.41108 -0.00001 0.00000 -0.00363 -0.00363 0.40745 D61 -0.10959 -0.00001 0.00000 -0.00202 -0.00202 -0.11161 D62 1.85061 -0.00004 0.00000 -0.00572 -0.00572 1.84489 D63 1.32993 -0.00003 0.00000 -0.00410 -0.00410 1.32583 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013327 0.001800 NO RMS Displacement 0.002481 0.001200 NO Predicted change in Energy=-9.521536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215553 0.035809 1.456884 2 1 0 -0.893073 0.487313 2.182275 3 6 0 0.064485 -1.321982 1.506872 4 1 0 -0.410084 -1.957790 2.254902 5 6 0 0.843957 -1.912469 0.491068 6 1 0 0.963340 -2.989392 0.446451 7 6 0 1.284376 -1.098926 -0.550231 8 1 0 1.706336 -1.530088 -1.460111 9 6 0 1.550850 0.341956 -0.293061 10 6 0 0.731122 0.953754 0.786194 11 6 0 0.838895 2.238762 1.155526 12 1 0 0.241315 2.682945 1.937879 13 1 0 1.522514 2.938038 0.698119 14 6 0 2.481885 1.001679 -0.995552 15 1 0 2.723452 2.043349 -0.833261 16 1 0 3.067012 0.548906 -1.783184 17 16 0 -1.461333 -0.034688 -0.505808 18 8 0 -1.946990 1.300435 -0.631967 19 8 0 -0.454217 -0.767623 -1.289373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090450 0.000000 3 C 1.387270 2.155606 0.000000 4 H 2.156180 2.493408 1.090420 0.000000 5 C 2.418915 3.411218 1.410004 2.164667 0.000000 6 H 3.400384 4.306604 2.170873 2.494192 1.084439 7 C 2.750622 3.837190 2.401991 3.387863 1.392883 8 H 3.828127 4.908545 3.397348 4.296916 2.167259 9 C 2.505237 3.481548 2.866658 3.952999 2.489374 10 C 1.479407 2.191945 2.478459 3.454930 2.883586 11 C 2.460829 2.668614 3.660882 4.514380 4.204075 12 H 2.728995 2.483419 4.031933 4.696940 4.855334 13 H 3.466920 3.747510 4.574680 5.488865 4.902114 14 C 3.771409 4.664065 4.183940 5.261881 3.658566 15 H 4.232344 4.959230 4.885876 5.946840 4.575461 16 H 4.640748 5.604546 4.831135 5.888961 4.021512 17 S 2.325747 2.796640 2.834807 3.524907 3.135950 18 O 2.993401 3.113176 3.936717 4.616506 4.401516 19 O 2.871305 3.717499 2.897474 3.739028 2.483123 6 7 8 9 10 6 H 0.000000 7 C 2.161088 0.000000 8 H 2.513283 1.091711 0.000000 9 C 3.462647 1.487711 2.211500 0.000000 10 C 3.964563 2.511099 3.488037 1.486957 0.000000 11 C 5.277488 3.774682 4.668859 2.490614 1.341367 12 H 5.909407 4.645559 5.607341 3.488869 2.134570 13 H 5.959064 4.232276 4.965471 2.779008 2.138092 14 C 4.507106 2.458633 2.688333 1.339983 2.498417 15 H 5.483078 3.467699 3.767880 2.135779 2.789127 16 H 4.681481 2.722740 2.505601 2.135894 3.495996 17 S 3.939050 2.945080 3.630571 3.043086 2.730046 18 O 5.294868 4.025586 4.695154 3.642585 3.050189 19 O 3.155759 1.918020 2.297497 2.498819 2.945530 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079603 1.800985 0.000000 14 C 2.976059 4.056085 2.745615 0.000000 15 H 2.746819 3.774825 2.141926 1.081559 0.000000 16 H 4.056616 5.136632 3.774955 1.080620 1.803814 17 S 3.635885 4.031892 4.380626 4.106443 4.683790 18 O 3.440457 3.647482 4.060582 4.453805 4.733441 19 O 4.085097 4.775494 4.646451 3.440560 4.266987 16 17 18 19 16 H 0.000000 17 S 4.741116 0.000000 18 O 5.199068 1.426301 0.000000 19 O 3.791590 1.471547 2.633898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270575 0.097895 1.456253 2 1 0 -0.821746 0.699763 2.179473 3 6 0 -0.216913 -1.282264 1.585855 4 1 0 -0.747070 -1.783059 2.396505 5 6 0 0.395159 -2.055389 0.578008 6 1 0 0.331804 -3.137720 0.601535 7 6 0 0.904511 -1.391435 -0.535477 8 1 0 1.196981 -1.941108 -1.432224 9 6 0 1.420091 -0.003555 -0.389708 10 6 0 0.775511 0.801118 0.681768 11 6 0 1.115379 2.069137 0.957236 12 1 0 0.644930 2.653691 1.734057 13 1 0 1.878339 2.614371 0.422302 14 6 0 2.406207 0.446370 -1.177551 15 1 0 2.825768 1.440052 -1.097961 16 1 0 2.862674 -0.144845 -1.958476 17 16 0 -1.620020 0.122071 -0.437821 18 8 0 -1.884196 1.510127 -0.632355 19 8 0 -0.794251 -0.815819 -1.214942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957005 1.1015639 0.9363163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5542453696 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000734 -0.000103 0.001916 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542713034E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019029 -0.000001480 0.000011265 2 1 0.000001381 -0.000005685 0.000009008 3 6 -0.000000915 0.000000962 -0.000010309 4 1 0.000002478 0.000000767 0.000001345 5 6 0.000004507 0.000007705 -0.000002175 6 1 -0.000001340 -0.000000002 -0.000000647 7 6 -0.000008644 0.000006414 -0.000004178 8 1 0.000000040 0.000001786 0.000000591 9 6 -0.000015417 -0.000021795 -0.000014663 10 6 0.000022342 -0.000009701 0.000016691 11 6 0.000001404 0.000017003 -0.000007335 12 1 0.000000189 0.000000430 0.000001701 13 1 -0.000001162 0.000000805 -0.000001137 14 6 -0.000006974 -0.000002198 0.000003491 15 1 -0.000001204 0.000001217 -0.000000822 16 1 0.000000894 -0.000000915 0.000000075 17 16 0.000013244 -0.000019501 -0.000004330 18 8 -0.000006382 0.000014496 -0.000012137 19 8 0.000014589 0.000009693 0.000013565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022342 RMS 0.000009014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016817 RMS 0.000004396 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02915 0.00140 0.00615 0.01025 0.01061 Eigenvalues --- 0.01133 0.01267 0.01511 0.01846 0.02089 Eigenvalues --- 0.02281 0.02413 0.02537 0.02800 0.02990 Eigenvalues --- 0.03228 0.03788 0.04362 0.06234 0.07024 Eigenvalues --- 0.07289 0.08401 0.08632 0.08786 0.09913 Eigenvalues --- 0.10320 0.10655 0.11014 0.11129 0.11663 Eigenvalues --- 0.12986 0.13993 0.14108 0.25357 0.25846 Eigenvalues --- 0.26626 0.26843 0.26947 0.27761 0.27847 Eigenvalues --- 0.27974 0.28245 0.31727 0.32988 0.33771 Eigenvalues --- 0.46577 0.51559 0.62067 0.69762 0.75875 Eigenvalues --- 0.76369 Eigenvectors required to have negative eigenvalues: R11 R4 D25 D20 R14 1 0.63272 0.35114 0.19168 -0.18609 0.17366 D23 D33 D4 D37 D3 1 -0.16517 -0.16313 0.15453 0.14659 0.13989 RFO step: Lambda0=9.485763442D-10 Lambda=-2.07567347D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017390 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R2 2.62156 0.00000 0.00000 -0.00002 -0.00002 2.62154 R3 2.79567 0.00001 0.00000 0.00003 0.00003 2.79570 R4 4.39502 0.00001 0.00000 0.00018 0.00018 4.39520 R5 2.06059 0.00000 0.00000 0.00000 0.00000 2.06060 R6 2.66452 0.00000 0.00000 0.00003 0.00003 2.66455 R7 2.04929 0.00000 0.00000 0.00000 0.00000 2.04930 R8 2.63217 -0.00001 0.00000 -0.00003 -0.00003 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06303 R10 2.81137 -0.00001 0.00000 -0.00002 -0.00002 2.81135 R11 3.62453 -0.00001 0.00000 0.00007 0.00007 3.62460 R12 2.80994 0.00000 0.00000 0.00004 0.00004 2.80998 R13 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R14 4.72208 -0.00002 0.00000 -0.00002 -0.00002 4.72206 R15 2.53482 0.00002 0.00000 0.00001 0.00001 2.53483 R16 5.15904 0.00000 0.00000 -0.00002 -0.00002 5.15902 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R20 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R21 2.69532 0.00002 0.00000 0.00002 0.00002 2.69534 R22 2.78082 -0.00001 0.00000 -0.00004 -0.00004 2.78078 A1 2.10216 0.00000 0.00000 0.00000 0.00000 2.10215 A2 2.02890 0.00001 0.00000 0.00006 0.00006 2.02896 A3 1.81432 0.00001 0.00000 0.00005 0.00005 1.81437 A4 2.08801 -0.00001 0.00000 -0.00005 -0.00005 2.08797 A5 1.67988 0.00000 0.00000 -0.00001 -0.00001 1.67988 A6 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A7 2.08923 0.00000 0.00000 0.00004 0.00004 2.08927 A8 2.08360 0.00000 0.00000 -0.00003 -0.00003 2.08357 A9 2.10178 0.00000 0.00000 -0.00003 -0.00003 2.10175 A10 2.05870 0.00000 0.00000 0.00002 0.00002 2.05872 A11 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A12 2.11135 0.00000 0.00000 0.00001 0.00001 2.11136 A13 2.08644 0.00000 0.00000 0.00000 0.00000 2.08644 A14 1.67335 0.00000 0.00000 -0.00004 -0.00004 1.67331 A15 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 A16 1.66834 0.00000 0.00000 0.00001 0.00001 1.66835 A17 2.01000 0.00000 0.00000 0.00005 0.00005 2.01004 A18 2.10676 0.00000 0.00000 -0.00002 -0.00002 2.10674 A19 2.16636 0.00000 0.00000 -0.00003 -0.00003 2.16633 A20 1.60054 0.00000 0.00000 0.00014 0.00014 1.60068 A21 2.17379 0.00000 0.00000 -0.00010 -0.00010 2.17369 A22 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01143 A23 2.11882 0.00000 0.00000 0.00002 0.00002 2.11884 A24 2.15281 0.00000 0.00000 -0.00001 -0.00001 2.15280 A25 1.52104 -0.00001 0.00000 -0.00017 -0.00017 1.52086 A26 2.14323 0.00000 0.00000 0.00002 0.00002 2.14325 A27 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15882 0.00000 0.00000 0.00000 0.00000 2.15882 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A30 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A31 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A32 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A33 1.80150 0.00001 0.00000 0.00010 0.00010 1.80160 A34 1.66881 0.00000 0.00000 0.00005 0.00005 1.66886 A35 1.54719 0.00000 0.00000 -0.00005 -0.00005 1.54714 A36 1.45323 0.00000 0.00000 0.00014 0.00014 1.45337 A37 2.28124 0.00000 0.00000 -0.00012 -0.00012 2.28112 A38 2.09578 0.00000 0.00000 -0.00006 -0.00006 2.09572 A39 1.68675 0.00000 0.00000 -0.00017 -0.00017 1.68658 D1 0.02878 0.00000 0.00000 -0.00004 -0.00004 0.02874 D2 3.04083 0.00000 0.00000 0.00001 0.00001 3.04085 D3 2.77937 0.00000 0.00000 0.00000 0.00000 2.77937 D4 -0.49176 0.00000 0.00000 0.00005 0.00005 -0.49171 D5 -1.89503 -0.00001 0.00000 -0.00009 -0.00009 -1.89512 D6 1.11703 0.00000 0.00000 -0.00004 -0.00004 1.11698 D7 -3.04053 0.00000 0.00000 0.00016 0.00016 -3.04037 D8 0.11704 0.00000 0.00000 0.00002 0.00002 0.11706 D9 0.47614 0.00000 0.00000 0.00013 0.00013 0.47628 D10 -2.64948 0.00000 0.00000 -0.00001 -0.00001 -2.64948 D11 0.88894 0.00001 0.00000 0.00033 0.00033 0.88926 D12 -3.05330 0.00000 0.00000 0.00025 0.00025 -3.05305 D13 3.04502 0.00001 0.00000 0.00033 0.00033 3.04536 D14 -0.89721 0.00000 0.00000 0.00026 0.00026 -0.89695 D15 -3.00270 0.00000 0.00000 -0.00003 -0.00003 -3.00272 D16 -0.02215 0.00000 0.00000 -0.00008 -0.00008 -0.02224 D17 0.01081 0.00000 0.00000 0.00002 0.00002 0.01084 D18 2.99136 0.00000 0.00000 -0.00003 -0.00003 2.99132 D19 -2.91645 0.00000 0.00000 -0.00001 -0.00001 -2.91646 D20 0.53198 0.00000 0.00000 -0.00007 -0.00007 0.53191 D21 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16880 D22 0.06318 0.00000 0.00000 -0.00007 -0.00007 0.06311 D23 -2.77158 0.00000 0.00000 -0.00013 -0.00013 -2.77170 D24 1.81085 0.00000 0.00000 -0.00007 -0.00007 1.81077 D25 -0.51242 0.00000 0.00000 0.00026 0.00026 -0.51216 D26 2.61691 0.00000 0.00000 0.00017 0.00017 2.61708 D27 2.92468 0.00000 0.00000 0.00019 0.00019 2.92487 D28 -0.22917 0.00000 0.00000 0.00011 0.00011 -0.22907 D29 1.12020 0.00000 0.00000 0.00027 0.00027 1.12048 D30 -3.03374 0.00000 0.00000 0.00028 0.00028 -3.03346 D31 0.01337 0.00000 0.00000 -0.00028 -0.00028 0.01309 D32 3.13864 0.00000 0.00000 -0.00013 -0.00013 3.13851 D33 -0.90950 0.00000 0.00000 -0.00025 -0.00025 -0.90975 D34 -3.11549 0.00000 0.00000 -0.00018 -0.00018 -3.11568 D35 0.00978 0.00000 0.00000 -0.00004 -0.00004 0.00974 D36 2.24483 0.00000 0.00000 -0.00016 -0.00016 2.24467 D37 0.81374 0.00000 0.00000 -0.00017 -0.00017 0.81357 D38 -2.34418 0.00000 0.00000 -0.00003 -0.00003 -2.34420 D39 -0.10913 0.00000 0.00000 -0.00014 -0.00014 -0.10927 D40 -3.12202 0.00000 0.00000 0.00002 0.00002 -3.12200 D41 0.02166 0.00000 0.00000 0.00006 0.00006 0.02172 D42 0.00616 0.00000 0.00000 -0.00007 -0.00007 0.00609 D43 -3.13334 0.00000 0.00000 -0.00003 -0.00003 -3.13337 D44 2.11238 0.00000 0.00000 0.00002 0.00002 2.11241 D45 -1.02712 0.00000 0.00000 0.00006 0.00006 -1.02706 D46 0.20459 0.00000 0.00000 0.00027 0.00027 0.20486 D47 -2.14424 0.00000 0.00000 0.00023 0.00023 -2.14401 D48 -0.02008 0.00000 0.00000 0.00016 0.00016 -0.01992 D49 3.13192 0.00000 0.00000 0.00014 0.00014 3.13205 D50 3.13881 0.00000 0.00000 0.00001 0.00001 3.13882 D51 0.00762 0.00000 0.00000 -0.00002 -0.00002 0.00760 D52 1.20700 0.00000 0.00000 0.00026 0.00026 1.20727 D53 -1.92419 0.00000 0.00000 0.00024 0.00024 -1.92395 D54 -2.10395 0.00000 0.00000 0.00038 0.00038 -2.10357 D55 0.18723 0.00000 0.00000 0.00025 0.00025 0.18748 D56 0.13901 0.00000 0.00000 0.00024 0.00024 0.13925 D57 2.43019 -0.00001 0.00000 0.00010 0.00010 2.43029 D58 -0.12403 0.00000 0.00000 -0.00031 -0.00031 -0.12434 D59 -0.64308 0.00000 0.00000 -0.00019 -0.00019 -0.64328 D60 0.40745 0.00000 0.00000 -0.00027 -0.00027 0.40718 D61 -0.11161 0.00000 0.00000 -0.00015 -0.00015 -0.11175 D62 1.84489 0.00000 0.00000 -0.00018 -0.00018 1.84471 D63 1.32583 0.00001 0.00000 -0.00006 -0.00006 1.32577 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-9.904070D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4794 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3257 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,5) 1.41 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3929 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4877 -DE/DX = 0.0 ! ! R11 R(7,19) 1.918 -DE/DX = 0.0 ! ! R12 R(9,10) 1.487 -DE/DX = 0.0 ! ! R13 R(9,14) 1.34 -DE/DX = 0.0 ! ! R14 R(9,19) 2.4988 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R16 R(10,17) 2.73 -DE/DX = 0.0 ! ! R17 R(11,12) 1.08 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4447 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2476 -DE/DX = 0.0 ! ! A3 A(2,1,17) 103.9527 -DE/DX = 0.0 ! ! A4 A(3,1,10) 119.6342 -DE/DX = 0.0 ! ! A5 A(3,1,17) 96.2501 -DE/DX = 0.0 ! ! A6 A(1,3,4) 120.5014 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.704 -DE/DX = 0.0 ! ! A8 A(4,3,5) 119.3815 -DE/DX = 0.0 ! ! A9 A(3,5,6) 120.423 -DE/DX = 0.0 ! ! A10 A(3,5,7) 117.9549 -DE/DX = 0.0 ! ! A11 A(6,5,7) 120.9612 -DE/DX = 0.0 ! ! A12 A(5,7,8) 120.9713 -DE/DX = 0.0 ! ! A13 A(5,7,9) 119.544 -DE/DX = 0.0 ! ! A14 A(5,7,19) 95.8756 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.2163 -DE/DX = 0.0 ! ! A16 A(8,7,19) 95.589 -DE/DX = 0.0 ! ! A17 A(7,9,10) 115.1643 -DE/DX = 0.0 ! ! A18 A(7,9,14) 120.7083 -DE/DX = 0.0 ! ! A19 A(10,9,14) 124.1234 -DE/DX = 0.0 ! ! A20 A(10,9,19) 91.7043 -DE/DX = 0.0 ! ! A21 A(14,9,19) 124.549 -DE/DX = 0.0 ! ! A22 A(1,10,9) 115.2469 -DE/DX = 0.0 ! ! A23 A(1,10,11) 121.3993 -DE/DX = 0.0 ! ! A24 A(9,10,11) 123.3471 -DE/DX = 0.0 ! ! A25 A(9,10,17) 87.149 -DE/DX = 0.0 ! ! A26 A(11,10,17) 122.7979 -DE/DX = 0.0 ! ! A27 A(10,11,12) 123.2972 -DE/DX = 0.0 ! ! A28 A(10,11,13) 123.6915 -DE/DX = 0.0 ! ! A29 A(12,11,13) 113.0089 -DE/DX = 0.0 ! ! A30 A(9,14,15) 123.415 -DE/DX = 0.0 ! ! A31 A(9,14,16) 123.5077 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.0772 -DE/DX = 0.0 ! ! A33 A(1,17,18) 103.2181 -DE/DX = 0.0 ! ! A34 A(1,17,19) 95.616 -DE/DX = 0.0 ! ! A35 A(10,17,18) 88.6474 -DE/DX = 0.0 ! ! A36 A(10,17,19) 83.2639 -DE/DX = 0.0 ! ! A37 A(18,17,19) 130.7053 -DE/DX = 0.0 ! ! A38 A(7,19,17) 120.0796 -DE/DX = 0.0 ! ! A39 A(9,19,17) 96.6435 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.6491 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 174.227 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 159.2462 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -28.1759 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -108.577 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 64.0009 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -174.2093 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 6.706 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 27.2809 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -151.8039 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 50.9323 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) -174.9412 -DE/DX = 0.0 ! ! D13 D(3,1,17,18) 174.467 -DE/DX = 0.0 ! ! D14 D(3,1,17,19) -51.4065 -DE/DX = 0.0 ! ! D15 D(1,3,5,6) -172.0418 -DE/DX = 0.0 ! ! D16 D(1,3,5,7) -1.2694 -DE/DX = 0.0 ! ! D17 D(4,3,5,6) 0.6196 -DE/DX = 0.0 ! ! D18 D(4,3,5,7) 171.3921 -DE/DX = 0.0 ! ! D19 D(3,5,7,8) -167.1005 -DE/DX = 0.0 ! ! D20 D(3,5,7,9) 30.48 -DE/DX = 0.0 ! ! D21 D(3,5,7,19) -66.9666 -DE/DX = 0.0 ! ! D22 D(6,5,7,8) 3.6199 -DE/DX = 0.0 ! ! D23 D(6,5,7,9) -158.7996 -DE/DX = 0.0 ! ! D24 D(6,5,7,19) 103.7538 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -29.3594 -DE/DX = 0.0 ! ! D26 D(5,7,9,14) 149.9381 -DE/DX = 0.0 ! ! D27 D(8,7,9,10) 167.5719 -DE/DX = 0.0 ! ! D28 D(8,7,9,14) -13.1305 -DE/DX = 0.0 ! ! D29 D(5,7,19,17) 64.1829 -DE/DX = 0.0 ! ! D30 D(8,7,19,17) -173.8206 -DE/DX = 0.0 ! ! D31 D(7,9,10,1) 0.7659 -DE/DX = 0.0 ! ! D32 D(7,9,10,11) 179.8307 -DE/DX = 0.0 ! ! D33 D(7,9,10,17) -52.1103 -DE/DX = 0.0 ! ! D34 D(14,9,10,1) -178.5046 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) 0.5603 -DE/DX = 0.0 ! ! D36 D(14,9,10,17) 128.6192 -DE/DX = 0.0 ! ! D37 D(19,9,10,1) 46.6237 -DE/DX = 0.0 ! ! D38 D(19,9,10,11) -134.3114 -DE/DX = 0.0 ! ! D39 D(19,9,10,17) -6.2525 -DE/DX = 0.0 ! ! D40 D(7,9,14,15) -178.8788 -DE/DX = 0.0 ! ! D41 D(7,9,14,16) 1.2408 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) 0.3532 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -179.5271 -DE/DX = 0.0 ! ! D44 D(19,9,14,15) 121.0307 -DE/DX = 0.0 ! ! D45 D(19,9,14,16) -58.8496 -DE/DX = 0.0 ! ! D46 D(10,9,19,17) 11.7222 -DE/DX = 0.0 ! ! D47 D(14,9,19,17) -122.8559 -DE/DX = 0.0 ! ! D48 D(1,10,11,12) -1.1504 -DE/DX = 0.0 ! ! D49 D(1,10,11,13) 179.4457 -DE/DX = 0.0 ! ! D50 D(9,10,11,12) 179.8405 -DE/DX = 0.0 ! ! D51 D(9,10,11,13) 0.4366 -DE/DX = 0.0 ! ! D52 D(17,10,11,12) 69.1562 -DE/DX = 0.0 ! ! D53 D(17,10,11,13) -110.2478 -DE/DX = 0.0 ! ! D54 D(9,10,17,18) -120.5473 -DE/DX = 0.0 ! ! D55 D(9,10,17,19) 10.7277 -DE/DX = 0.0 ! ! D56 D(11,10,17,18) 7.9647 -DE/DX = 0.0 ! ! D57 D(11,10,17,19) 139.2397 -DE/DX = 0.0 ! ! D58 D(1,17,19,7) -7.1062 -DE/DX = 0.0 ! ! D59 D(1,17,19,9) -36.846 -DE/DX = 0.0 ! ! D60 D(10,17,19,7) 23.3452 -DE/DX = 0.0 ! ! D61 D(10,17,19,9) -6.3947 -DE/DX = 0.0 ! ! D62 D(18,17,19,7) 105.7041 -DE/DX = 0.0 ! ! D63 D(18,17,19,9) 75.9642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215553 0.035809 1.456884 2 1 0 -0.893073 0.487313 2.182275 3 6 0 0.064485 -1.321982 1.506872 4 1 0 -0.410084 -1.957790 2.254902 5 6 0 0.843957 -1.912469 0.491068 6 1 0 0.963340 -2.989392 0.446451 7 6 0 1.284376 -1.098926 -0.550231 8 1 0 1.706336 -1.530088 -1.460111 9 6 0 1.550850 0.341956 -0.293061 10 6 0 0.731122 0.953754 0.786194 11 6 0 0.838895 2.238762 1.155526 12 1 0 0.241315 2.682945 1.937879 13 1 0 1.522514 2.938038 0.698119 14 6 0 2.481885 1.001679 -0.995552 15 1 0 2.723452 2.043349 -0.833261 16 1 0 3.067012 0.548906 -1.783184 17 16 0 -1.461333 -0.034688 -0.505808 18 8 0 -1.946990 1.300435 -0.631967 19 8 0 -0.454217 -0.767623 -1.289373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090450 0.000000 3 C 1.387270 2.155606 0.000000 4 H 2.156180 2.493408 1.090420 0.000000 5 C 2.418915 3.411218 1.410004 2.164667 0.000000 6 H 3.400384 4.306604 2.170873 2.494192 1.084439 7 C 2.750622 3.837190 2.401991 3.387863 1.392883 8 H 3.828127 4.908545 3.397348 4.296916 2.167259 9 C 2.505237 3.481548 2.866658 3.952999 2.489374 10 C 1.479407 2.191945 2.478459 3.454930 2.883586 11 C 2.460829 2.668614 3.660882 4.514380 4.204075 12 H 2.728995 2.483419 4.031933 4.696940 4.855334 13 H 3.466920 3.747510 4.574680 5.488865 4.902114 14 C 3.771409 4.664065 4.183940 5.261881 3.658566 15 H 4.232344 4.959230 4.885876 5.946840 4.575461 16 H 4.640748 5.604546 4.831135 5.888961 4.021512 17 S 2.325747 2.796640 2.834807 3.524907 3.135950 18 O 2.993401 3.113176 3.936717 4.616506 4.401516 19 O 2.871305 3.717499 2.897474 3.739028 2.483123 6 7 8 9 10 6 H 0.000000 7 C 2.161088 0.000000 8 H 2.513283 1.091711 0.000000 9 C 3.462647 1.487711 2.211500 0.000000 10 C 3.964563 2.511099 3.488037 1.486957 0.000000 11 C 5.277488 3.774682 4.668859 2.490614 1.341367 12 H 5.909407 4.645559 5.607341 3.488869 2.134570 13 H 5.959064 4.232276 4.965471 2.779008 2.138092 14 C 4.507106 2.458633 2.688333 1.339983 2.498417 15 H 5.483078 3.467699 3.767880 2.135779 2.789127 16 H 4.681481 2.722740 2.505601 2.135894 3.495996 17 S 3.939050 2.945080 3.630571 3.043086 2.730046 18 O 5.294868 4.025586 4.695154 3.642585 3.050189 19 O 3.155759 1.918020 2.297497 2.498819 2.945530 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079603 1.800985 0.000000 14 C 2.976059 4.056085 2.745615 0.000000 15 H 2.746819 3.774825 2.141926 1.081559 0.000000 16 H 4.056616 5.136632 3.774955 1.080620 1.803814 17 S 3.635885 4.031892 4.380626 4.106443 4.683790 18 O 3.440457 3.647482 4.060582 4.453805 4.733441 19 O 4.085097 4.775494 4.646451 3.440560 4.266987 16 17 18 19 16 H 0.000000 17 S 4.741116 0.000000 18 O 5.199068 1.426301 0.000000 19 O 3.791590 1.471547 2.633898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270575 0.097895 1.456253 2 1 0 -0.821746 0.699763 2.179473 3 6 0 -0.216913 -1.282264 1.585855 4 1 0 -0.747070 -1.783059 2.396505 5 6 0 0.395159 -2.055389 0.578008 6 1 0 0.331804 -3.137720 0.601535 7 6 0 0.904511 -1.391435 -0.535477 8 1 0 1.196981 -1.941108 -1.432224 9 6 0 1.420091 -0.003555 -0.389708 10 6 0 0.775511 0.801118 0.681768 11 6 0 1.115379 2.069137 0.957236 12 1 0 0.644930 2.653691 1.734057 13 1 0 1.878339 2.614371 0.422302 14 6 0 2.406207 0.446370 -1.177551 15 1 0 2.825768 1.440052 -1.097961 16 1 0 2.862674 -0.144845 -1.958476 17 16 0 -1.620020 0.122071 -0.437821 18 8 0 -1.884196 1.510127 -0.632355 19 8 0 -0.794251 -0.815819 -1.214942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957005 1.1015639 0.9363163 ********************************************************************** 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 -- -1.16840 -1.10719 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58670 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43330 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10161 0.13393 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27507 0.28505 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345812 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832223 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005653 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339775 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833271 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.877248 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856822 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021803 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838980 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841051 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319900 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838871 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843401 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830057 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612454 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 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 6.610868 Mulliken charges: 1 1 C -0.345812 2 H 0.167777 3 C -0.005653 4 H 0.136612 5 C -0.339775 6 H 0.166729 7 C 0.122752 8 H 0.143178 9 C -0.021803 10 C 0.069552 11 C -0.357974 12 H 0.161020 13 H 0.158949 14 C -0.319900 15 H 0.161129 16 H 0.156599 17 S 1.169943 18 O -0.612454 19 O -0.610868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178035 3 C 0.130959 5 C -0.173046 7 C 0.265930 9 C -0.021803 10 C 0.069552 11 C -0.038005 14 C -0.002172 17 S 1.169943 18 O -0.612454 19 O -0.610868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6174 Y= -1.0778 Z= 1.4851 Tot= 1.9361 N-N= 3.495542453696D+02 E-N=-6.274424612536D+02 KE=-3.453923232425D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C8H8O2S1|FHT14|10-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||ooksoutatt1_frzoptPM6_opt+freqPM6att2||0,1|C,-0.2155534371 ,0.035808842,1.4568844069|H,-0.8930734013,0.4873129286,2.1822749585|C, 0.0644850653,-1.3219821861,1.5068724298|H,-0.4100836738,-1.9577899051, 2.2549022091|C,0.8439570676,-1.912468831,0.4910678098|H,0.9633398002,- 2.9893924557,0.4464507636|C,1.2843763786,-1.0989257147,-0.5502307203|H ,1.7063355951,-1.5300882952,-1.4601114081|C,1.5508500096,0.3419556569, -0.2930605618|C,0.731122265,0.9537544032,0.7861941561|C,0.8388945662,2 .2387622164,1.1555260009|H,0.2413153661,2.6829453026,1.9378790249|H,1. 5225135903,2.9380380152,0.6981191512|C,2.4818850075,1.0016787797,-0.99 55518582|H,2.7234518683,2.0433488564,-0.8332609585|H,3.0670120435,0.54 89064732,-1.7831836135|S,-1.461333388,-0.0346883503,-0.5058080912|O,-1 .9469899599,1.3004352534,-0.6319668959|O,-0.4542169832,-0.7676226696,- 1.2893730735||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.4 21e-009|RMSF=9.014e-006|Dipole=0.283991,-0.4168072,0.5708253|PG=C01 [X (C8H8O2S1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 22:17:52 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" ------------------------------------- ooksoutatt1_frzoptPM6_opt+freqPM6att2 ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2155534371,0.035808842,1.4568844069 H,0,-0.8930734013,0.4873129286,2.1822749585 C,0,0.0644850653,-1.3219821861,1.5068724298 H,0,-0.4100836738,-1.9577899051,2.2549022091 C,0,0.8439570676,-1.912468831,0.4910678098 H,0,0.9633398002,-2.9893924557,0.4464507636 C,0,1.2843763786,-1.0989257147,-0.5502307203 H,0,1.7063355951,-1.5300882952,-1.4601114081 C,0,1.5508500096,0.3419556569,-0.2930605618 C,0,0.731122265,0.9537544032,0.7861941561 C,0,0.8388945662,2.2387622164,1.1555260009 H,0,0.2413153661,2.6829453026,1.9378790249 H,0,1.5225135903,2.9380380152,0.6981191512 C,0,2.4818850075,1.0016787797,-0.9955518582 H,0,2.7234518683,2.0433488564,-0.8332609585 H,0,3.0670120435,0.5489064732,-1.7831836135 S,0,-1.461333388,-0.0346883503,-0.5058080912 O,0,-1.9469899599,1.3004352534,-0.6319668959 O,0,-0.4542169832,-0.7676226696,-1.2893730735 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3873 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4794 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3257 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.41 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4877 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.918 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.34 calculate D2E/DX2 analytically ! ! R14 R(9,19) 2.4988 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(10,17) 2.73 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4447 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.2476 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 103.9527 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 119.6342 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 96.2501 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 120.5014 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 119.704 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 119.3815 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 120.423 calculate D2E/DX2 analytically ! ! A10 A(3,5,7) 117.9549 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 120.9612 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 120.9713 calculate D2E/DX2 analytically ! ! A13 A(5,7,9) 119.544 calculate D2E/DX2 analytically ! ! A14 A(5,7,19) 95.8756 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 117.2163 calculate D2E/DX2 analytically ! ! A16 A(8,7,19) 95.589 calculate D2E/DX2 analytically ! ! A17 A(7,9,10) 115.1643 calculate D2E/DX2 analytically ! ! A18 A(7,9,14) 120.7083 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 124.1234 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 91.7043 calculate D2E/DX2 analytically ! ! A21 A(14,9,19) 124.549 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 115.2469 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 121.3993 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 123.3471 calculate D2E/DX2 analytically ! ! A25 A(9,10,17) 87.149 calculate D2E/DX2 analytically ! ! A26 A(11,10,17) 122.7979 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 123.2972 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 123.6915 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 113.0089 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 123.415 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 123.5077 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 113.0772 calculate D2E/DX2 analytically ! ! A33 A(1,17,18) 103.2181 calculate D2E/DX2 analytically ! ! A34 A(1,17,19) 95.616 calculate D2E/DX2 analytically ! ! A35 A(10,17,18) 88.6474 calculate D2E/DX2 analytically ! ! A36 A(10,17,19) 83.2639 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 130.7053 calculate D2E/DX2 analytically ! ! A38 A(7,19,17) 120.0796 calculate D2E/DX2 analytically ! ! A39 A(9,19,17) 96.6435 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.6491 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 174.227 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 159.2462 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -28.1759 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -108.577 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 64.0009 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -174.2093 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) 6.706 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 27.2809 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -151.8039 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) 50.9323 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) -174.9412 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,18) 174.467 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,19) -51.4065 calculate D2E/DX2 analytically ! ! D15 D(1,3,5,6) -172.0418 calculate D2E/DX2 analytically ! ! D16 D(1,3,5,7) -1.2694 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,6) 0.6196 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,7) 171.3921 calculate D2E/DX2 analytically ! ! D19 D(3,5,7,8) -167.1005 calculate D2E/DX2 analytically ! ! D20 D(3,5,7,9) 30.48 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,19) -66.9666 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,8) 3.6199 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,9) -158.7996 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,19) 103.7538 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -29.3594 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,14) 149.9381 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,10) 167.5719 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,14) -13.1305 calculate D2E/DX2 analytically ! ! D29 D(5,7,19,17) 64.1829 calculate D2E/DX2 analytically ! ! D30 D(8,7,19,17) -173.8206 calculate D2E/DX2 analytically ! ! D31 D(7,9,10,1) 0.7659 calculate D2E/DX2 analytically ! ! D32 D(7,9,10,11) 179.8307 calculate D2E/DX2 analytically ! ! D33 D(7,9,10,17) -52.1103 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,1) -178.5046 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,11) 0.5603 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,17) 128.6192 calculate D2E/DX2 analytically ! ! D37 D(19,9,10,1) 46.6237 calculate D2E/DX2 analytically ! ! D38 D(19,9,10,11) -134.3114 calculate D2E/DX2 analytically ! ! D39 D(19,9,10,17) -6.2525 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,15) -178.8788 calculate D2E/DX2 analytically ! ! D41 D(7,9,14,16) 1.2408 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) 0.3532 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) -179.5271 calculate D2E/DX2 analytically ! ! D44 D(19,9,14,15) 121.0307 calculate D2E/DX2 analytically ! ! D45 D(19,9,14,16) -58.8496 calculate D2E/DX2 analytically ! ! D46 D(10,9,19,17) 11.7222 calculate D2E/DX2 analytically ! ! D47 D(14,9,19,17) -122.8559 calculate D2E/DX2 analytically ! ! D48 D(1,10,11,12) -1.1504 calculate D2E/DX2 analytically ! ! D49 D(1,10,11,13) 179.4457 calculate D2E/DX2 analytically ! ! D50 D(9,10,11,12) 179.8405 calculate D2E/DX2 analytically ! ! D51 D(9,10,11,13) 0.4366 calculate D2E/DX2 analytically ! ! D52 D(17,10,11,12) 69.1562 calculate D2E/DX2 analytically ! ! D53 D(17,10,11,13) -110.2478 calculate D2E/DX2 analytically ! ! D54 D(9,10,17,18) -120.5473 calculate D2E/DX2 analytically ! ! D55 D(9,10,17,19) 10.7277 calculate D2E/DX2 analytically ! ! D56 D(11,10,17,18) 7.9647 calculate D2E/DX2 analytically ! ! D57 D(11,10,17,19) 139.2397 calculate D2E/DX2 analytically ! ! D58 D(1,17,19,7) -7.1062 calculate D2E/DX2 analytically ! ! D59 D(1,17,19,9) -36.846 calculate D2E/DX2 analytically ! ! D60 D(10,17,19,7) 23.3452 calculate D2E/DX2 analytically ! ! D61 D(10,17,19,9) -6.3947 calculate D2E/DX2 analytically ! ! D62 D(18,17,19,7) 105.7041 calculate D2E/DX2 analytically ! ! D63 D(18,17,19,9) 75.9642 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215553 0.035809 1.456884 2 1 0 -0.893073 0.487313 2.182275 3 6 0 0.064485 -1.321982 1.506872 4 1 0 -0.410084 -1.957790 2.254902 5 6 0 0.843957 -1.912469 0.491068 6 1 0 0.963340 -2.989392 0.446451 7 6 0 1.284376 -1.098926 -0.550231 8 1 0 1.706336 -1.530088 -1.460111 9 6 0 1.550850 0.341956 -0.293061 10 6 0 0.731122 0.953754 0.786194 11 6 0 0.838895 2.238762 1.155526 12 1 0 0.241315 2.682945 1.937879 13 1 0 1.522514 2.938038 0.698119 14 6 0 2.481885 1.001679 -0.995552 15 1 0 2.723452 2.043349 -0.833261 16 1 0 3.067012 0.548906 -1.783184 17 16 0 -1.461333 -0.034688 -0.505808 18 8 0 -1.946990 1.300435 -0.631967 19 8 0 -0.454217 -0.767623 -1.289373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090450 0.000000 3 C 1.387270 2.155606 0.000000 4 H 2.156180 2.493408 1.090420 0.000000 5 C 2.418915 3.411218 1.410004 2.164667 0.000000 6 H 3.400384 4.306604 2.170873 2.494192 1.084439 7 C 2.750622 3.837190 2.401991 3.387863 1.392883 8 H 3.828127 4.908545 3.397348 4.296916 2.167259 9 C 2.505237 3.481548 2.866658 3.952999 2.489374 10 C 1.479407 2.191945 2.478459 3.454930 2.883586 11 C 2.460829 2.668614 3.660882 4.514380 4.204075 12 H 2.728995 2.483419 4.031933 4.696940 4.855334 13 H 3.466920 3.747510 4.574680 5.488865 4.902114 14 C 3.771409 4.664065 4.183940 5.261881 3.658566 15 H 4.232344 4.959230 4.885876 5.946840 4.575461 16 H 4.640748 5.604546 4.831135 5.888961 4.021512 17 S 2.325747 2.796640 2.834807 3.524907 3.135950 18 O 2.993401 3.113176 3.936717 4.616506 4.401516 19 O 2.871305 3.717499 2.897474 3.739028 2.483123 6 7 8 9 10 6 H 0.000000 7 C 2.161088 0.000000 8 H 2.513283 1.091711 0.000000 9 C 3.462647 1.487711 2.211500 0.000000 10 C 3.964563 2.511099 3.488037 1.486957 0.000000 11 C 5.277488 3.774682 4.668859 2.490614 1.341367 12 H 5.909407 4.645559 5.607341 3.488869 2.134570 13 H 5.959064 4.232276 4.965471 2.779008 2.138092 14 C 4.507106 2.458633 2.688333 1.339983 2.498417 15 H 5.483078 3.467699 3.767880 2.135779 2.789127 16 H 4.681481 2.722740 2.505601 2.135894 3.495996 17 S 3.939050 2.945080 3.630571 3.043086 2.730046 18 O 5.294868 4.025586 4.695154 3.642585 3.050189 19 O 3.155759 1.918020 2.297497 2.498819 2.945530 11 12 13 14 15 11 C 0.000000 12 H 1.080035 0.000000 13 H 1.079603 1.800985 0.000000 14 C 2.976059 4.056085 2.745615 0.000000 15 H 2.746819 3.774825 2.141926 1.081559 0.000000 16 H 4.056616 5.136632 3.774955 1.080620 1.803814 17 S 3.635885 4.031892 4.380626 4.106443 4.683790 18 O 3.440457 3.647482 4.060582 4.453805 4.733441 19 O 4.085097 4.775494 4.646451 3.440560 4.266987 16 17 18 19 16 H 0.000000 17 S 4.741116 0.000000 18 O 5.199068 1.426301 0.000000 19 O 3.791590 1.471547 2.633898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270575 0.097895 1.456253 2 1 0 -0.821746 0.699763 2.179473 3 6 0 -0.216913 -1.282264 1.585855 4 1 0 -0.747070 -1.783059 2.396505 5 6 0 0.395159 -2.055389 0.578008 6 1 0 0.331804 -3.137720 0.601535 7 6 0 0.904511 -1.391435 -0.535477 8 1 0 1.196981 -1.941108 -1.432224 9 6 0 1.420091 -0.003555 -0.389708 10 6 0 0.775511 0.801118 0.681768 11 6 0 1.115379 2.069137 0.957236 12 1 0 0.644930 2.653691 1.734057 13 1 0 1.878339 2.614371 0.422302 14 6 0 2.406207 0.446370 -1.177551 15 1 0 2.825768 1.440052 -1.097961 16 1 0 2.862674 -0.144845 -1.958476 17 16 0 -1.620020 0.122071 -0.437821 18 8 0 -1.884196 1.510127 -0.632355 19 8 0 -0.794251 -0.815819 -1.214942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957005 1.1015639 0.9363163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5542453696 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\fht14\Labs\Year3\Transition States\Method3\ooksoutatt1_frzoptPM6_opt+freqPM6att2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542712767E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16840 -1.10719 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58670 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43330 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03078 -0.01503 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10161 0.13393 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27507 0.28505 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345812 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832223 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005653 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863388 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339775 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833271 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.877248 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856822 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021803 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930448 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838980 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841051 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319900 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838871 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843401 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830057 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612454 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 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 6.610868 Mulliken charges: 1 1 C -0.345812 2 H 0.167777 3 C -0.005653 4 H 0.136612 5 C -0.339775 6 H 0.166729 7 C 0.122752 8 H 0.143178 9 C -0.021803 10 C 0.069552 11 C -0.357974 12 H 0.161020 13 H 0.158949 14 C -0.319900 15 H 0.161129 16 H 0.156599 17 S 1.169943 18 O -0.612454 19 O -0.610868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178035 3 C 0.130959 5 C -0.173046 7 C 0.265930 9 C -0.021803 10 C 0.069552 11 C -0.038005 14 C -0.002172 17 S 1.169943 18 O -0.612454 19 O -0.610868 APT charges: 1 1 C -0.604863 2 H 0.180126 3 C 0.316051 4 H 0.156122 5 C -0.749225 6 H 0.217133 7 C 0.317452 8 H 0.142614 9 C -0.021211 10 C 0.124466 11 C -0.441816 12 H 0.213617 13 H 0.158399 14 C -0.384277 15 H 0.162711 16 H 0.211963 17 S 1.197307 18 O -0.678100 19 O -0.518469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.424737 3 C 0.472174 5 C -0.532092 7 C 0.460067 9 C -0.021211 10 C 0.124466 11 C -0.069799 14 C -0.009603 17 S 1.197307 18 O -0.678100 19 O -0.518469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6174 Y= -1.0778 Z= 1.4851 Tot= 1.9361 N-N= 3.495542453696D+02 E-N=-6.274424612901D+02 KE=-3.453923232328D+01 Exact polarizability: 93.901 -11.237 130.072 -19.084 6.219 92.166 Approx polarizability: 69.795 -17.949 123.277 -17.785 5.503 75.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.9315 -1.2738 -0.8265 -0.0256 0.1467 0.4766 Low frequencies --- 2.0821 53.3835 97.5938 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9187403 14.0291436 46.6366166 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.9315 53.3835 97.5938 Red. masses -- 9.3140 4.0844 6.4765 Frc consts -- 1.2799 0.0069 0.0363 IR Inten -- 36.8680 0.2390 1.9979 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 2 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 3 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 4 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 5 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 6 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 7 6 0.45 -0.19 0.25 0.02 0.00 0.06 0.02 0.01 0.03 8 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 9 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 10 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 11 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 12 1 0.01 -0.01 0.00 0.21 -0.11 0.28 0.38 -0.05 0.17 13 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.15 0.24 14 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 15 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 16 1 0.03 0.01 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 17 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 18 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 19 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 4 5 6 A A A Frequencies -- 146.6732 181.2920 222.2370 Red. masses -- 6.8143 10.3183 5.5509 Frc consts -- 0.0864 0.1998 0.1615 IR Inten -- 5.2311 0.3182 14.9029 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 2 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 3 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 4 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 5 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 6 1 0.10 0.04 -0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 7 6 -0.04 0.09 -0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 8 1 -0.12 0.16 -0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 9 6 0.01 0.07 -0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 10 6 0.04 0.04 0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 11 6 0.14 -0.02 0.13 0.12 0.04 0.03 0.03 0.10 -0.01 12 1 0.21 -0.07 0.21 0.11 0.05 0.02 0.15 0.11 0.04 13 1 0.16 -0.01 0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 14 6 0.20 0.00 0.17 0.11 0.03 0.06 -0.06 0.00 0.04 15 1 0.32 -0.06 0.32 0.13 0.02 0.09 0.07 -0.06 0.13 16 1 0.24 0.01 0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 17 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 18 8 0.00 -0.03 -0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 19 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 0.04 -0.02 -0.16 7 8 9 A A A Frequencies -- 252.8359 296.5468 327.8635 Red. masses -- 4.6261 11.4206 3.0616 Frc consts -- 0.1742 0.5917 0.1939 IR Inten -- 13.9030 40.6025 16.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.03 0.02 0.01 0.01 0.03 -0.04 2 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.01 0.03 -0.04 3 6 0.24 0.00 0.16 -0.13 0.01 -0.11 -0.02 0.04 -0.03 4 1 0.47 -0.01 0.30 -0.29 0.00 -0.22 -0.05 0.05 -0.04 5 6 0.18 0.01 0.12 -0.07 0.00 -0.07 -0.02 0.03 -0.03 6 1 0.38 0.01 0.24 -0.13 0.00 -0.10 -0.06 0.03 -0.04 7 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 0.03 0.01 8 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 0.04 0.03 0.02 9 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 0.02 0.05 -0.02 10 6 -0.10 0.01 -0.03 0.02 0.02 0.01 0.02 0.06 -0.02 11 6 0.00 -0.04 0.10 0.04 0.03 -0.06 -0.16 0.06 0.19 12 1 0.07 -0.11 0.20 0.10 0.06 -0.04 -0.32 -0.15 0.26 13 1 -0.01 -0.02 0.12 0.01 0.01 -0.12 -0.20 0.28 0.37 14 6 0.00 -0.11 0.05 0.00 0.15 0.10 0.04 -0.19 -0.12 15 1 0.11 -0.16 0.08 -0.05 0.16 0.27 0.21 -0.25 -0.31 16 1 0.02 -0.18 0.11 0.11 0.27 0.07 -0.10 -0.40 -0.06 17 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 0.09 0.00 0.06 18 8 -0.02 0.07 0.10 -0.20 0.04 0.21 -0.02 -0.03 -0.01 19 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 -0.08 -0.03 -0.07 10 11 12 A A A Frequencies -- 335.0286 401.4562 427.4533 Red. masses -- 7.3291 2.5837 3.0197 Frc consts -- 0.4847 0.2453 0.3251 IR Inten -- 72.3600 0.0315 2.6886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 2 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 3 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 4 1 0.19 0.06 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 5 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 6 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 7 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 8 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 9 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 10 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.16 -0.04 0.16 11 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 12 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 13 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 14 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.05 0.02 -0.01 15 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 16 1 0.26 0.22 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 17 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 18 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 19 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 13 14 15 A A A Frequencies -- 455.3348 490.9690 550.0882 Red. masses -- 2.7445 3.6164 3.3694 Frc consts -- 0.3353 0.5136 0.6007 IR Inten -- 7.1825 3.2461 3.2698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 2 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 -0.02 0.13 0.17 3 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 4 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 5 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 6 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 7 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 8 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 9 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 10 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 11 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 12 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 13 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.30 14 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 15 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 16 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 17 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 18 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 19 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 16 17 18 A A A Frequencies -- 596.8193 603.7437 720.9488 Red. masses -- 1.1845 1.4062 3.5493 Frc consts -- 0.2486 0.3020 1.0869 IR Inten -- 5.4669 5.3299 5.6030 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 2 1 0.15 -0.03 0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 3 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 4 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 5 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 6 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 7 6 -0.05 0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 8 1 -0.09 0.02 -0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 9 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 0.23 -0.09 0.20 10 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 11 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 0.01 12 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 0.30 -0.17 0.30 13 1 0.43 -0.19 0.42 0.21 -0.07 0.19 -0.03 -0.02 -0.03 14 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.03 -0.03 15 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 0.06 0.00 0.00 16 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 19 20 21 A A A Frequencies -- 779.3097 823.6180 840.7575 Red. masses -- 1.4034 5.1100 2.8432 Frc consts -- 0.5022 2.0423 1.1841 IR Inten -- 112.2597 0.7696 1.6262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 2 1 0.37 -0.02 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 3 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 4 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 5 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 6 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 7 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 8 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 9 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 10 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 11 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 13 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 14 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 15 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 16 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 17 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 19 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 22 23 24 A A A Frequencies -- 856.0952 916.8479 947.1371 Red. masses -- 2.6350 1.4185 1.5576 Frc consts -- 1.1378 0.7025 0.8232 IR Inten -- 6.6262 2.7840 7.9058 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 2 1 0.03 0.06 -0.10 0.56 -0.07 0.48 0.18 0.02 0.04 3 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 4 1 0.38 0.10 0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 5 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 -0.02 0.01 0.02 6 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 7 6 -0.02 0.06 0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 8 1 -0.06 0.17 -0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 9 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 10 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 0.01 11 6 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 0.03 12 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 13 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 14 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 15 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 16 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 17 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 19 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8999 980.5328 989.3654 Red. masses -- 1.5537 1.5750 1.5623 Frc consts -- 0.8260 0.8922 0.9010 IR Inten -- 4.4789 2.6741 47.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 2 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 3 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 4 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 5 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 6 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 7 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 8 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.62 -0.27 0.35 9 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 10 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 11 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 12 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 13 1 -0.05 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 14 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 15 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 16 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 17 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 19 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 28 29 30 A A A Frequencies -- 1028.5626 1039.6064 1138.6303 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1736 IR Inten -- 33.9968 102.9867 7.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 2 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 4 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 6 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 7 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 8 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 9 6 0.02 -0.01 0.02 -0.04 0.02 -0.04 -0.01 0.02 0.01 10 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 11 6 0.11 -0.05 0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 12 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 13 1 -0.45 0.20 -0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 14 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 15 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 16 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1671 1168.0779 1182.6518 Red. masses -- 1.4808 9.6194 1.0942 Frc consts -- 1.1462 7.7329 0.9017 IR Inten -- 31.9563 180.9408 7.8325 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 0.01 0.02 0.00 2 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 -0.09 -0.17 0.09 3 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 4 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 0.26 5 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 6 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 0.28 -0.05 -0.56 7 6 0.02 -0.04 -0.08 0.09 0.00 0.02 0.02 0.00 -0.03 8 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 -0.07 -0.20 0.07 9 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 -0.03 -0.01 10 6 -0.06 0.00 0.06 0.01 0.00 -0.02 -0.04 0.00 0.04 11 6 0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 -0.01 12 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 13 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 14 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 0.01 0.00 15 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 16 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 -0.01 0.00 17 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 18 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 19 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1243.9413 1305.8542 1328.8533 Red. masses -- 1.3949 1.3364 1.2510 Frc consts -- 1.2717 1.3427 1.3015 IR Inten -- 0.6687 15.7600 19.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 2 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.09 0.11 -0.08 3 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 4 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 5 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 6 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 7 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 8 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 9 6 0.01 0.11 0.06 0.02 -0.05 -0.04 -0.02 -0.08 -0.02 10 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 11 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 12 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 13 1 -0.01 0.08 0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 14 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 15 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 16 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5098 1371.1359 1433.9616 Red. masses -- 1.3757 2.4255 4.2656 Frc consts -- 1.4653 2.6867 5.1678 IR Inten -- 4.7560 26.3609 10.2070 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 2 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 3 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 4 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 5 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 6 1 0.13 -0.02 -0.27 0.00 -0.04 -0.02 -0.19 -0.15 0.34 7 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 8 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 9 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 10 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 11 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 12 1 0.24 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 13 1 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 14 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 15 1 -0.29 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 16 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.1678 1600.3110 1761.2120 Red. masses -- 9.7012 8.6310 9.9171 Frc consts -- 12.7095 13.0233 18.1241 IR Inten -- 233.3519 50.8557 3.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 2 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 3 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 4 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 5 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 6 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 7 6 0.21 0.10 -0.22 -0.16 -0.22 0.26 0.01 -0.02 -0.01 8 1 0.09 0.15 -0.24 0.01 0.16 0.07 0.04 0.02 -0.04 9 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 10 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 11 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 12 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 13 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 14 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 15 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 16 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 17 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6365 2723.0509 2728.1429 Red. masses -- 9.8019 1.0945 1.0950 Frc consts -- 18.0446 4.7819 4.8015 IR Inten -- 3.6734 37.0198 40.8615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.04 -0.01 0.03 0.01 -0.01 -0.02 -0.06 0.07 0.08 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 9 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 0.17 0.03 0.01 0.00 -0.01 -0.06 0.00 0.06 12 1 -0.07 0.02 0.08 -0.03 0.04 0.05 0.26 -0.40 -0.47 13 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 0.50 0.40 -0.33 14 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 15 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 16 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1170 2743.3498 2753.0249 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.2249 23.7599 127.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 2 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 3 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 4 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 7 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.26 0.49 0.79 -0.03 0.05 0.09 0.01 -0.02 -0.03 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 16 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0377 2779.5196 2788.2717 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3472 220.5721 122.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.07 0.11 0.01 -0.02 -0.03 0.01 -0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 12 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 13 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 0.43 0.30 -0.30 14 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 15 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 16 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.869151638.344501927.49106 X 0.99030 0.11551 -0.07719 Y -0.11400 0.99320 0.02374 Z 0.07941 -0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29570 1.10156 0.93632 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36996 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.42 211.03 260.84 319.75 (Kelvin) 363.77 426.66 471.72 482.03 577.61 615.01 655.12 706.39 791.45 858.69 868.65 1037.28 1121.25 1185.00 1209.66 1231.73 1319.14 1362.72 1366.69 1410.77 1423.47 1479.87 1495.76 1638.23 1649.08 1680.60 1701.57 1789.75 1878.83 1911.92 1934.45 1972.76 2063.15 2145.46 2302.49 2533.99 2543.23 3917.86 3925.18 3936.66 3947.06 3960.98 3986.90 3999.10 4011.70 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115962D-43 -43.935685 -101.165653 Total V=0 0.276594D+17 16.441842 37.858741 Vib (Bot) 0.180427D-57 -57.743700 -132.959782 Vib (Bot) 1 0.387110D+01 0.587835 1.353539 Vib (Bot) 2 0.210384D+01 0.323013 0.743766 Vib (Bot) 3 0.138377D+01 0.141063 0.324810 Vib (Bot) 4 0.110739D+01 0.044301 0.102006 Vib (Bot) 5 0.889220D+00 -0.050991 -0.117411 Vib (Bot) 6 0.770889D+00 -0.113008 -0.260211 Vib (Bot) 7 0.642545D+00 -0.192096 -0.442318 Vib (Bot) 8 0.570637D+00 -0.243640 -0.561001 Vib (Bot) 9 0.555969D+00 -0.254950 -0.587043 Vib (Bot) 10 0.443501D+00 -0.353105 -0.813055 Vib (Bot) 11 0.408429D+00 -0.388883 -0.895437 Vib (Bot) 12 0.374983D+00 -0.425989 -0.980875 Vib (Bot) 13 0.337426D+00 -0.471821 -1.086409 Vib (Bot) 14 0.285262D+00 -0.544756 -1.254347 Vib (Bot) 15 0.251011D+00 -0.600308 -1.382260 Vib (Bot) 16 0.246370D+00 -0.608412 -1.400920 Vib (V=0) 0.430356D+03 2.633828 6.064613 Vib (V=0) 1 0.440326D+01 0.643774 1.482345 Vib (V=0) 2 0.266244D+01 0.425280 0.979244 Vib (V=0) 3 0.197133D+01 0.294759 0.678709 Vib (V=0) 4 0.171504D+01 0.234273 0.539434 Vib (V=0) 5 0.152015D+01 0.181887 0.418811 Vib (V=0) 6 0.141884D+01 0.151934 0.349841 Vib (V=0) 7 0.131416D+01 0.118650 0.273201 Vib (V=0) 8 0.125870D+01 0.099923 0.230080 Vib (V=0) 9 0.124773D+01 0.096121 0.221327 Vib (V=0) 10 0.116835D+01 0.067573 0.155593 Vib (V=0) 11 0.114561D+01 0.059037 0.135939 Vib (V=0) 12 0.112499D+01 0.051149 0.117774 Vib (V=0) 13 0.110321D+01 0.042656 0.098220 Vib (V=0) 14 0.107565D+01 0.031672 0.072926 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105740D+01 0.024241 0.055816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750759D+06 5.875500 13.528840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019026 -0.000001485 0.000011270 2 1 0.000001382 -0.000005685 0.000009008 3 6 -0.000000919 0.000000971 -0.000010304 4 1 0.000002478 0.000000767 0.000001345 5 6 0.000004513 0.000007706 -0.000002185 6 1 -0.000001341 -0.000000002 -0.000000647 7 6 -0.000008640 0.000006408 -0.000004171 8 1 0.000000040 0.000001786 0.000000591 9 6 -0.000015418 -0.000021795 -0.000014663 10 6 0.000022340 -0.000009699 0.000016690 11 6 0.000001404 0.000017003 -0.000007335 12 1 0.000000189 0.000000430 0.000001700 13 1 -0.000001163 0.000000804 -0.000001137 14 6 -0.000006973 -0.000002198 0.000003491 15 1 -0.000001204 0.000001217 -0.000000822 16 1 0.000000895 -0.000000916 0.000000075 17 16 0.000013241 -0.000019500 -0.000004335 18 8 -0.000006378 0.000014494 -0.000012139 19 8 0.000014580 0.000009697 0.000013565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022340 RMS 0.000009014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016813 RMS 0.000004396 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03611 0.00153 0.00504 0.00893 0.00996 Eigenvalues --- 0.01073 0.01130 0.01454 0.01556 0.01660 Eigenvalues --- 0.01734 0.02061 0.02125 0.02314 0.02452 Eigenvalues --- 0.02873 0.02978 0.03049 0.03726 0.04736 Eigenvalues --- 0.05446 0.07065 0.07862 0.08529 0.08597 Eigenvalues --- 0.09362 0.10277 0.10618 0.10802 0.10826 Eigenvalues --- 0.11538 0.12203 0.13047 0.24803 0.26181 Eigenvalues --- 0.26811 0.26849 0.26962 0.27677 0.27920 Eigenvalues --- 0.27955 0.29416 0.31805 0.33392 0.34663 Eigenvalues --- 0.44011 0.50064 0.50706 0.58992 0.75198 Eigenvalues --- 0.76199 Eigenvectors required to have negative eigenvalues: R11 R4 R14 D20 D25 1 0.63477 0.40630 0.22103 -0.16567 0.16527 D23 R22 D33 D4 D37 1 -0.15631 -0.14873 -0.14442 0.13823 0.13799 Angle between quadratic step and forces= 63.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034176 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R2 2.62156 0.00000 0.00000 -0.00003 -0.00003 2.62153 R3 2.79567 0.00001 0.00000 0.00001 0.00001 2.79568 R4 4.39502 0.00001 0.00000 0.00059 0.00059 4.39561 R5 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R6 2.66452 0.00000 0.00000 0.00001 0.00001 2.66454 R7 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R8 2.63217 -0.00001 0.00000 -0.00003 -0.00003 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 2.81137 -0.00001 0.00000 -0.00004 -0.00004 2.81132 R11 3.62453 -0.00001 0.00000 -0.00028 -0.00028 3.62425 R12 2.80994 0.00000 0.00000 0.00003 0.00003 2.80997 R13 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R14 4.72208 -0.00002 0.00000 -0.00061 -0.00061 4.72148 R15 2.53482 0.00002 0.00000 0.00002 0.00002 2.53484 R16 5.15904 0.00000 0.00000 0.00009 0.00009 5.15913 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R19 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R20 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R21 2.69532 0.00002 0.00000 0.00002 0.00002 2.69534 R22 2.78082 -0.00001 0.00000 -0.00003 -0.00003 2.78079 A1 2.10216 0.00000 0.00000 -0.00003 -0.00003 2.10212 A2 2.02890 0.00001 0.00000 0.00009 0.00009 2.02899 A3 1.81432 0.00001 0.00000 0.00021 0.00021 1.81453 A4 2.08801 -0.00001 0.00000 -0.00003 -0.00003 2.08798 A5 1.67988 0.00000 0.00000 -0.00010 -0.00010 1.67978 A6 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A7 2.08923 0.00000 0.00000 0.00007 0.00007 2.08930 A8 2.08360 0.00000 0.00000 -0.00004 -0.00004 2.08356 A9 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A10 2.05870 0.00000 0.00000 0.00002 0.00002 2.05872 A11 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A12 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A13 2.08644 0.00000 0.00000 0.00003 0.00003 2.08647 A14 1.67335 0.00000 0.00000 0.00005 0.00005 1.67340 A15 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A16 1.66834 0.00000 0.00000 0.00007 0.00007 1.66841 A17 2.01000 0.00000 0.00000 0.00008 0.00008 2.01007 A18 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A19 2.16636 0.00000 0.00000 -0.00006 -0.00006 2.16630 A20 1.60054 0.00000 0.00000 0.00030 0.00030 1.60084 A21 2.17379 0.00000 0.00000 -0.00042 -0.00042 2.17337 A22 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A23 2.11882 0.00000 0.00000 0.00005 0.00005 2.11887 A24 2.15281 0.00000 0.00000 -0.00004 -0.00004 2.15277 A25 1.52104 -0.00001 0.00000 -0.00034 -0.00034 1.52070 A26 2.14323 0.00000 0.00000 0.00001 0.00001 2.14324 A27 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15194 A28 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A30 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A31 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A32 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A33 1.80150 0.00001 0.00000 0.00027 0.00027 1.80176 A34 1.66881 0.00000 0.00000 -0.00003 -0.00003 1.66879 A35 1.54719 0.00000 0.00000 0.00012 0.00012 1.54731 A36 1.45323 0.00000 0.00000 0.00005 0.00005 1.45328 A37 2.28124 0.00000 0.00000 -0.00016 -0.00016 2.28108 A38 2.09578 0.00000 0.00000 0.00004 0.00004 2.09583 A39 1.68675 0.00000 0.00000 -0.00009 -0.00009 1.68665 D1 0.02878 0.00000 0.00000 -0.00002 -0.00002 0.02877 D2 3.04083 0.00000 0.00000 0.00011 0.00011 3.04095 D3 2.77937 0.00000 0.00000 0.00007 0.00007 2.77944 D4 -0.49176 0.00000 0.00000 0.00020 0.00020 -0.49156 D5 -1.89503 -0.00001 0.00000 -0.00019 -0.00019 -1.89522 D6 1.11703 0.00000 0.00000 -0.00006 -0.00006 1.11697 D7 -3.04053 0.00000 0.00000 0.00017 0.00017 -3.04035 D8 0.11704 0.00000 0.00000 -0.00009 -0.00009 0.11695 D9 0.47614 0.00000 0.00000 0.00011 0.00011 0.47625 D10 -2.64948 0.00000 0.00000 -0.00015 -0.00015 -2.64963 D11 0.88894 0.00001 0.00000 0.00030 0.00030 0.88923 D12 -3.05330 0.00000 0.00000 0.00021 0.00021 -3.05309 D13 3.04502 0.00001 0.00000 0.00029 0.00029 3.04531 D14 -0.89721 0.00000 0.00000 0.00020 0.00020 -0.89701 D15 -3.00270 0.00000 0.00000 -0.00014 -0.00014 -3.00284 D16 -0.02215 0.00000 0.00000 -0.00018 -0.00018 -0.02233 D17 0.01081 0.00000 0.00000 -0.00001 -0.00001 0.01080 D18 2.99136 0.00000 0.00000 -0.00005 -0.00005 2.99131 D19 -2.91645 0.00000 0.00000 -0.00012 -0.00012 -2.91657 D20 0.53198 0.00000 0.00000 -0.00016 -0.00016 0.53181 D21 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16880 D22 0.06318 0.00000 0.00000 -0.00015 -0.00015 0.06303 D23 -2.77158 0.00000 0.00000 -0.00020 -0.00020 -2.77177 D24 1.81085 0.00000 0.00000 -0.00004 -0.00004 1.81080 D25 -0.51242 0.00000 0.00000 0.00047 0.00047 -0.51195 D26 2.61691 0.00000 0.00000 0.00057 0.00057 2.61748 D27 2.92468 0.00000 0.00000 0.00042 0.00042 2.92510 D28 -0.22917 0.00000 0.00000 0.00052 0.00052 -0.22865 D29 1.12020 0.00000 0.00000 0.00017 0.00017 1.12037 D30 -3.03374 0.00000 0.00000 0.00019 0.00019 -3.03355 D31 0.01337 0.00000 0.00000 -0.00043 -0.00043 0.01294 D32 3.13864 0.00000 0.00000 -0.00016 -0.00016 3.13848 D33 -0.90950 0.00000 0.00000 -0.00043 -0.00043 -0.90993 D34 -3.11549 0.00000 0.00000 -0.00053 -0.00053 -3.11602 D35 0.00978 0.00000 0.00000 -0.00026 -0.00026 0.00952 D36 2.24483 0.00000 0.00000 -0.00054 -0.00054 2.24429 D37 0.81374 0.00000 0.00000 -0.00019 -0.00019 0.81355 D38 -2.34418 0.00000 0.00000 0.00008 0.00008 -2.34410 D39 -0.10913 0.00000 0.00000 -0.00019 -0.00019 -0.10932 D40 -3.12202 0.00000 0.00000 -0.00015 -0.00015 -3.12218 D41 0.02166 0.00000 0.00000 -0.00013 -0.00013 0.02153 D42 0.00616 0.00000 0.00000 -0.00005 -0.00005 0.00612 D43 -3.13334 0.00000 0.00000 -0.00002 -0.00002 -3.13336 D44 2.11238 0.00000 0.00000 -0.00012 -0.00012 2.11227 D45 -1.02712 0.00000 0.00000 -0.00009 -0.00009 -1.02721 D46 0.20459 0.00000 0.00000 0.00037 0.00037 0.20496 D47 -2.14424 0.00000 0.00000 0.00046 0.00046 -2.14378 D48 -0.02008 0.00000 0.00000 0.00023 0.00023 -0.01985 D49 3.13192 0.00000 0.00000 0.00016 0.00016 3.13208 D50 3.13881 0.00000 0.00000 -0.00006 -0.00006 3.13875 D51 0.00762 0.00000 0.00000 -0.00012 -0.00012 0.00750 D52 1.20700 0.00000 0.00000 0.00049 0.00049 1.20749 D53 -1.92419 0.00000 0.00000 0.00042 0.00042 -1.92376 D54 -2.10395 0.00000 0.00000 0.00050 0.00050 -2.10345 D55 0.18723 0.00000 0.00000 0.00031 0.00031 0.18754 D56 0.13901 0.00000 0.00000 0.00018 0.00018 0.13919 D57 2.43019 -0.00001 0.00000 0.00000 0.00000 2.43019 D58 -0.12403 0.00000 0.00000 -0.00021 -0.00021 -0.12424 D59 -0.64308 0.00000 0.00000 -0.00022 -0.00022 -0.64330 D60 0.40745 0.00000 0.00000 -0.00019 -0.00019 0.40726 D61 -0.11161 0.00000 0.00000 -0.00020 -0.00020 -0.11180 D62 1.84489 0.00000 0.00000 0.00006 0.00006 1.84495 D63 1.32583 0.00001 0.00000 0.00006 0.00006 1.32588 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001695 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.615977D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4794 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3257 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,5) 1.41 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3929 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4877 -DE/DX = 0.0 ! ! R11 R(7,19) 1.918 -DE/DX = 0.0 ! ! R12 R(9,10) 1.487 -DE/DX = 0.0 ! ! R13 R(9,14) 1.34 -DE/DX = 0.0 ! ! R14 R(9,19) 2.4988 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3414 -DE/DX = 0.0 ! ! R16 R(10,17) 2.73 -DE/DX = 0.0 ! ! R17 R(11,12) 1.08 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0796 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4447 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.2476 -DE/DX = 0.0 ! ! A3 A(2,1,17) 103.9527 -DE/DX = 0.0 ! ! A4 A(3,1,10) 119.6342 -DE/DX = 0.0 ! ! A5 A(3,1,17) 96.2501 -DE/DX = 0.0 ! ! A6 A(1,3,4) 120.5014 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.704 -DE/DX = 0.0 ! ! A8 A(4,3,5) 119.3815 -DE/DX = 0.0 ! ! A9 A(3,5,6) 120.423 -DE/DX = 0.0 ! ! A10 A(3,5,7) 117.9549 -DE/DX = 0.0 ! ! A11 A(6,5,7) 120.9612 -DE/DX = 0.0 ! ! A12 A(5,7,8) 120.9713 -DE/DX = 0.0 ! ! A13 A(5,7,9) 119.544 -DE/DX = 0.0 ! ! A14 A(5,7,19) 95.8756 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.2163 -DE/DX = 0.0 ! ! A16 A(8,7,19) 95.589 -DE/DX = 0.0 ! ! A17 A(7,9,10) 115.1643 -DE/DX = 0.0 ! ! A18 A(7,9,14) 120.7083 -DE/DX = 0.0 ! ! A19 A(10,9,14) 124.1234 -DE/DX = 0.0 ! ! A20 A(10,9,19) 91.7043 -DE/DX = 0.0 ! ! A21 A(14,9,19) 124.549 -DE/DX = 0.0 ! ! A22 A(1,10,9) 115.2469 -DE/DX = 0.0 ! ! A23 A(1,10,11) 121.3993 -DE/DX = 0.0 ! ! A24 A(9,10,11) 123.3471 -DE/DX = 0.0 ! ! A25 A(9,10,17) 87.149 -DE/DX = 0.0 ! ! A26 A(11,10,17) 122.7979 -DE/DX = 0.0 ! ! A27 A(10,11,12) 123.2972 -DE/DX = 0.0 ! ! A28 A(10,11,13) 123.6915 -DE/DX = 0.0 ! ! A29 A(12,11,13) 113.0089 -DE/DX = 0.0 ! ! A30 A(9,14,15) 123.415 -DE/DX = 0.0 ! ! A31 A(9,14,16) 123.5077 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.0772 -DE/DX = 0.0 ! ! A33 A(1,17,18) 103.2181 -DE/DX = 0.0 ! ! A34 A(1,17,19) 95.616 -DE/DX = 0.0 ! ! A35 A(10,17,18) 88.6474 -DE/DX = 0.0 ! ! A36 A(10,17,19) 83.2639 -DE/DX = 0.0 ! ! A37 A(18,17,19) 130.7053 -DE/DX = 0.0 ! ! A38 A(7,19,17) 120.0796 -DE/DX = 0.0 ! ! A39 A(9,19,17) 96.6435 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.6491 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 174.227 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 159.2462 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -28.1759 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -108.577 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 64.0009 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -174.2093 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) 6.706 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 27.2809 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -151.8039 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 50.9323 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) -174.9412 -DE/DX = 0.0 ! ! D13 D(3,1,17,18) 174.467 -DE/DX = 0.0 ! ! D14 D(3,1,17,19) -51.4065 -DE/DX = 0.0 ! ! D15 D(1,3,5,6) -172.0418 -DE/DX = 0.0 ! ! D16 D(1,3,5,7) -1.2694 -DE/DX = 0.0 ! ! D17 D(4,3,5,6) 0.6196 -DE/DX = 0.0 ! ! D18 D(4,3,5,7) 171.3921 -DE/DX = 0.0 ! ! D19 D(3,5,7,8) -167.1005 -DE/DX = 0.0 ! ! D20 D(3,5,7,9) 30.48 -DE/DX = 0.0 ! ! D21 D(3,5,7,19) -66.9666 -DE/DX = 0.0 ! ! D22 D(6,5,7,8) 3.6199 -DE/DX = 0.0 ! ! D23 D(6,5,7,9) -158.7996 -DE/DX = 0.0 ! ! D24 D(6,5,7,19) 103.7538 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -29.3594 -DE/DX = 0.0 ! ! D26 D(5,7,9,14) 149.9381 -DE/DX = 0.0 ! ! D27 D(8,7,9,10) 167.5719 -DE/DX = 0.0 ! ! D28 D(8,7,9,14) -13.1305 -DE/DX = 0.0 ! ! D29 D(5,7,19,17) 64.1829 -DE/DX = 0.0 ! ! D30 D(8,7,19,17) -173.8206 -DE/DX = 0.0 ! ! D31 D(7,9,10,1) 0.7659 -DE/DX = 0.0 ! ! D32 D(7,9,10,11) 179.8307 -DE/DX = 0.0 ! ! D33 D(7,9,10,17) -52.1103 -DE/DX = 0.0 ! ! D34 D(14,9,10,1) -178.5046 -DE/DX = 0.0 ! ! D35 D(14,9,10,11) 0.5603 -DE/DX = 0.0 ! ! D36 D(14,9,10,17) 128.6192 -DE/DX = 0.0 ! ! D37 D(19,9,10,1) 46.6237 -DE/DX = 0.0 ! ! D38 D(19,9,10,11) -134.3114 -DE/DX = 0.0 ! ! D39 D(19,9,10,17) -6.2525 -DE/DX = 0.0 ! ! D40 D(7,9,14,15) -178.8788 -DE/DX = 0.0 ! ! D41 D(7,9,14,16) 1.2408 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) 0.3532 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -179.5271 -DE/DX = 0.0 ! ! D44 D(19,9,14,15) 121.0307 -DE/DX = 0.0 ! ! D45 D(19,9,14,16) -58.8496 -DE/DX = 0.0 ! ! D46 D(10,9,19,17) 11.7222 -DE/DX = 0.0 ! ! D47 D(14,9,19,17) -122.8559 -DE/DX = 0.0 ! ! D48 D(1,10,11,12) -1.1504 -DE/DX = 0.0 ! ! D49 D(1,10,11,13) 179.4457 -DE/DX = 0.0 ! ! D50 D(9,10,11,12) 179.8405 -DE/DX = 0.0 ! ! D51 D(9,10,11,13) 0.4366 -DE/DX = 0.0 ! ! D52 D(17,10,11,12) 69.1562 -DE/DX = 0.0 ! ! D53 D(17,10,11,13) -110.2478 -DE/DX = 0.0 ! ! D54 D(9,10,17,18) -120.5473 -DE/DX = 0.0 ! ! D55 D(9,10,17,19) 10.7277 -DE/DX = 0.0 ! ! D56 D(11,10,17,18) 7.9647 -DE/DX = 0.0 ! ! D57 D(11,10,17,19) 139.2397 -DE/DX = 0.0 ! ! D58 D(1,17,19,7) -7.1062 -DE/DX = 0.0 ! ! D59 D(1,17,19,9) -36.846 -DE/DX = 0.0 ! ! D60 D(10,17,19,7) 23.3452 -DE/DX = 0.0 ! ! D61 D(10,17,19,9) -6.3947 -DE/DX = 0.0 ! ! D62 D(18,17,19,7) 105.7041 -DE/DX = 0.0 ! ! D63 D(18,17,19,9) 75.9642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RPM6|ZDO|C8H8O2S1|FHT14|10-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||oo ksoutatt1_frzoptPM6_opt+freqPM6att2||0,1|C,-0.2155534371,0.035808842,1 .4568844069|H,-0.8930734013,0.4873129286,2.1822749585|C,0.0644850653,- 1.3219821861,1.5068724298|H,-0.4100836738,-1.9577899051,2.2549022091|C ,0.8439570676,-1.912468831,0.4910678098|H,0.9633398002,-2.9893924557,0 .4464507636|C,1.2843763786,-1.0989257147,-0.5502307203|H,1.7063355951, -1.5300882952,-1.4601114081|C,1.5508500096,0.3419556569,-0.2930605618| C,0.731122265,0.9537544032,0.7861941561|C,0.8388945662,2.2387622164,1. 1555260009|H,0.2413153661,2.6829453026,1.9378790249|H,1.5225135903,2.9 380380152,0.6981191512|C,2.4818850075,1.0016787797,-0.9955518582|H,2.7 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,-0.00000135,-0.00000451,-0.00000771,0.00000218,0.00000134,0.,0.000000 65,0.00000864,-0.00000641,0.00000417,-0.00000004,-0.00000179,-0.000000 59,0.00001542,0.00002179,0.00001466,-0.00002234,0.00000970,-0.00001669 ,-0.00000140,-0.00001700,0.00000733,-0.00000019,-0.00000043,-0.0000017 0,0.00000116,-0.00000080,0.00000114,0.00000697,0.00000220,-0.00000349, 0.00000120,-0.00000122,0.00000082,-0.00000089,0.00000092,-0.00000008,- 0.00001324,0.00001950,0.00000433,0.00000638,-0.00001449,0.00001214,-0. 00001458,-0.00000970,-0.00001357|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 22:17:56 2018.