Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7632. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99168 0.09513 -0.2107 C 0.16144 -0.32054 0.36509 C 1.14237 0.62836 0.8868 C 0.84158 2.05025 0.75421 C -0.40345 2.43212 0.097 C -1.28354 1.50631 -0.35254 H -1.73075 -0.61424 -0.58354 H 0.39006 -1.37968 0.4766 H -0.60089 3.49962 -0.00765 H -2.22051 1.78765 -0.8279 O 0.91511 1.18756 -1.14899 S 1.52342 -0.12893 -1.25254 O 2.7592 -0.58789 -0.7039 C 1.76982 3.00051 1.09146 H 1.6603 4.04 0.80504 H 2.59423 2.82752 1.77359 C 2.35859 0.19047 1.34617 H 2.97418 0.7661 2.02961 H 2.61668 -0.86072 1.36606 Add virtual bond connecting atoms O11 and C3 Dist= 4.01D+00. Add virtual bond connecting atoms O11 and C4 Dist= 3.95D+00. Add virtual bond connecting atoms O11 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms S12 and C2 Dist= 4.01D+00. Add virtual bond connecting atoms O13 and C17 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1233 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.1234 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.0909 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.2292 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 101.2193 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.0022 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 77.4544 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 91.783 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 75.9269 calculate D2E/DX2 analytically ! ! A12 A(2,3,17) 120.4951 calculate D2E/DX2 analytically ! ! A13 A(4,3,17) 121.6108 calculate D2E/DX2 analytically ! ! A14 A(11,3,17) 119.9995 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A16 A(3,4,14) 120.9027 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 120.4926 calculate D2E/DX2 analytically ! ! A18 A(11,4,14) 119.0937 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 116.9991 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 121.3093 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 79.3243 calculate D2E/DX2 analytically ! ! A23 A(9,5,11) 127.435 calculate D2E/DX2 analytically ! ! A24 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A25 A(1,6,10) 117.9391 calculate D2E/DX2 analytically ! ! A26 A(5,6,10) 121.8777 calculate D2E/DX2 analytically ! ! A27 A(3,11,5) 70.7392 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 77.587 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 116.9447 calculate D2E/DX2 analytically ! ! A30 A(5,11,12) 143.4489 calculate D2E/DX2 analytically ! ! A31 A(2,12,11) 76.0591 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 103.4982 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 128.7399 calculate D2E/DX2 analytically ! ! A34 A(12,13,17) 94.9103 calculate D2E/DX2 analytically ! ! A35 A(4,14,15) 122.1098 calculate D2E/DX2 analytically ! ! A36 A(4,14,16) 124.0101 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 113.3436 calculate D2E/DX2 analytically ! ! A38 A(3,17,13) 87.8697 calculate D2E/DX2 analytically ! ! A39 A(3,17,18) 122.9932 calculate D2E/DX2 analytically ! ! A40 A(3,17,19) 121.833 calculate D2E/DX2 analytically ! ! A41 A(13,17,18) 131.493 calculate D2E/DX2 analytically ! ! A42 A(13,17,19) 68.5924 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 111.6106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1541 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9852 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -80.9165 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.8953 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0643 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 99.0341 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2793 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 179.6089 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.7683 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.3435 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.575 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) -56.8152 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -173.596 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -179.4549 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,11) 124.3049 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 7.5241 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,4) 94.997 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,11) 38.7568 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,17) -78.024 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,11) 54.1892 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,13) -178.6893 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -66.027 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 61.0944 calculate D2E/DX2 analytically ! ! D24 D(8,2,12,11) 176.6872 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,13) -56.1914 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -0.8074 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,14) -173.176 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,5) 172.1309 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,14) -0.2378 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,5) 95.4542 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,12) -66.0296 calculate D2E/DX2 analytically ! ! D32 D(17,3,11,5) -147.1994 calculate D2E/DX2 analytically ! ! D33 D(17,3,11,12) 51.3168 calculate D2E/DX2 analytically ! ! D34 D(2,3,17,13) 61.1389 calculate D2E/DX2 analytically ! ! D35 D(2,3,17,18) -158.8375 calculate D2E/DX2 analytically ! ! D36 D(2,3,17,19) -1.9241 calculate D2E/DX2 analytically ! ! D37 D(4,3,17,13) -111.5914 calculate D2E/DX2 analytically ! ! D38 D(4,3,17,18) 28.4322 calculate D2E/DX2 analytically ! ! D39 D(4,3,17,19) -174.6545 calculate D2E/DX2 analytically ! ! D40 D(11,3,17,13) -29.6726 calculate D2E/DX2 analytically ! ! D41 D(11,3,17,18) 110.351 calculate D2E/DX2 analytically ! ! D42 D(11,3,17,19) -92.7357 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 1.6924 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -178.9463 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,6) 174.0936 calculate D2E/DX2 analytically ! ! D46 D(14,4,5,9) -6.5451 calculate D2E/DX2 analytically ! ! D47 D(14,4,11,12) 100.476 calculate D2E/DX2 analytically ! ! D48 D(3,4,14,15) 166.3762 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,16) -22.5901 calculate D2E/DX2 analytically ! ! D50 D(5,4,14,15) -5.8146 calculate D2E/DX2 analytically ! ! D51 D(5,4,14,16) 165.219 calculate D2E/DX2 analytically ! ! D52 D(11,4,14,15) 82.2566 calculate D2E/DX2 analytically ! ! D53 D(11,4,14,16) -106.7098 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) -1.1692 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,10) 178.9471 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 179.4968 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) -0.3869 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) 51.955 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,10) -127.9287 calculate D2E/DX2 analytically ! ! D60 D(6,5,11,3) -99.0973 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,12) -67.7123 calculate D2E/DX2 analytically ! ! D62 D(9,5,11,3) 139.459 calculate D2E/DX2 analytically ! ! D63 D(9,5,11,12) 170.844 calculate D2E/DX2 analytically ! ! D64 D(3,11,12,2) 38.9336 calculate D2E/DX2 analytically ! ! D65 D(3,11,12,13) -57.3343 calculate D2E/DX2 analytically ! ! D66 D(4,11,12,2) 48.8242 calculate D2E/DX2 analytically ! ! D67 D(4,11,12,13) -47.4438 calculate D2E/DX2 analytically ! ! D68 D(5,11,12,2) 8.7081 calculate D2E/DX2 analytically ! ! D69 D(5,11,12,13) -87.5599 calculate D2E/DX2 analytically ! ! D70 D(2,12,13,17) -33.872 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) 48.9438 calculate D2E/DX2 analytically ! ! D72 D(12,13,17,3) 1.3271 calculate D2E/DX2 analytically ! ! D73 D(12,13,17,18) -132.6672 calculate D2E/DX2 analytically ! ! D74 D(12,13,17,19) 126.8838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.991680 0.095133 -0.210698 2 6 0 0.161441 -0.320545 0.365087 3 6 0 1.142374 0.628361 0.886801 4 6 0 0.841582 2.050247 0.754209 5 6 0 -0.403446 2.432116 0.096999 6 6 0 -1.283543 1.506307 -0.352542 7 1 0 -1.730752 -0.614242 -0.583541 8 1 0 0.390056 -1.379684 0.476600 9 1 0 -0.600888 3.499617 -0.007654 10 1 0 -2.220511 1.787650 -0.827898 11 8 0 0.915108 1.187561 -1.148994 12 16 0 1.523419 -0.128934 -1.252543 13 8 0 2.759204 -0.587894 -0.703900 14 6 0 1.769822 3.000505 1.091460 15 1 0 1.660301 4.039999 0.805039 16 1 0 2.594230 2.827524 1.773592 17 6 0 2.358589 0.190469 1.346174 18 1 0 2.974178 0.766103 2.029606 19 1 0 2.616679 -0.860721 1.366056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458256 1.461108 0.000000 4 C 2.848573 2.496931 1.459389 0.000000 5 C 2.429442 2.822784 2.503373 1.458713 0.000000 6 C 1.448004 2.437285 2.862138 2.457015 1.354171 7 H 1.090162 2.136948 3.458442 3.937763 3.391928 8 H 2.134633 1.089255 2.183230 3.470644 3.911977 9 H 3.432850 3.913275 3.476079 2.182161 1.090639 10 H 2.180728 3.397263 3.948815 3.456651 2.138340 11 O 2.389485 2.266018 2.123397 2.090889 2.200000 12 S 2.731551 2.123305 2.301191 3.039866 3.477507 13 O 3.844334 2.821804 2.573663 3.572554 4.445701 14 C 4.214581 3.760835 2.462244 1.370532 2.456647 15 H 4.860730 4.631898 3.451696 2.152208 2.710288 16 H 4.925659 4.220508 2.780396 2.171423 3.457365 17 C 3.695571 2.459904 1.371843 2.471944 3.770180 18 H 4.604041 3.444259 2.163442 2.797075 4.233074 19 H 4.052168 2.705905 2.149564 3.463966 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437638 2.491511 0.000000 9 H 2.135006 4.304890 5.002404 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 2.360085 3.250662 3.083664 2.991071 3.208631 12 S 3.370913 3.357487 2.416365 4.385067 4.227367 13 O 4.566501 4.491646 2.762855 5.336921 5.518709 14 C 3.693346 5.303399 4.633342 2.660344 4.591047 15 H 4.052876 5.923627 5.576232 2.462815 4.774962 16 H 4.615537 6.008935 4.923532 3.719318 5.570531 17 C 4.228734 4.592828 2.663956 4.641316 5.314671 18 H 4.934645 5.556101 3.700529 4.940002 6.016118 19 H 4.875257 4.770937 2.453223 5.590381 5.935125 11 12 13 14 15 11 O 0.000000 12 S 1.453935 0.000000 13 O 2.598277 1.427871 0.000000 14 C 3.006150 3.917710 4.132651 0.000000 15 H 3.536942 4.651063 4.990178 1.083780 0.000000 16 H 3.748392 4.364032 4.222590 1.083917 1.811191 17 C 3.050196 2.748245 2.229157 2.882330 3.949597 18 H 3.810629 3.698417 3.058035 2.706131 3.734198 19 H 3.662824 2.930492 2.092717 3.962529 5.024585 16 17 18 19 16 H 0.000000 17 C 2.681841 0.000000 18 H 2.111720 1.085073 0.000000 19 H 3.710760 1.082592 1.792947 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 -0.801365 -1.704327 0.791171 2 6 0 0.186771 -0.841849 1.128400 3 6 0 0.107080 0.579892 0.801077 4 6 0 -1.076154 1.040790 0.081809 5 6 0 -2.089870 0.055706 -0.278515 6 6 0 -1.969306 -1.248093 0.066960 7 1 0 -0.748744 -2.761606 1.051638 8 1 0 1.069078 -1.175191 1.673279 9 1 0 -2.957718 0.417702 -0.831048 10 1 0 -2.731293 -1.982042 -0.185470 11 8 0 -0.089250 -0.393813 -1.075667 12 16 0 1.273267 -0.726109 -0.692192 13 8 0 2.353582 0.153902 -0.380238 14 6 0 -1.161163 2.327694 -0.381881 15 1 0 -1.917095 2.634148 -1.095486 16 1 0 -0.588875 3.155925 0.019858 17 6 0 1.174580 1.409081 1.035257 18 1 0 1.076728 2.485445 1.131427 19 1 0 2.087557 1.049289 1.492454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5977901 1.2218442 0.9228236 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 758.6164613070 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.32D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.017310505 A.U. after 18 cycles NFock= 18 Conv=0.30D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 209 NOA= 44 NOB= 44 NVA= 165 NVB= 165 **** Warning!!: The smallest alpha delta epsilon is 0.93461892D-01 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. Keep R1 ints in memory in canonical form, NReq=245440633. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.21D-14 1.67D-09 XBig12= 1.87D-01 1.72D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.21D-14 1.67D-09 XBig12= 3.46D-02 5.10D-02. 54 vectors produced by pass 2 Test12= 1.21D-14 1.67D-09 XBig12= 5.54D-04 4.64D-03. 54 vectors produced by pass 3 Test12= 1.21D-14 1.67D-09 XBig12= 1.90D-06 2.18D-04. 54 vectors produced by pass 4 Test12= 1.21D-14 1.67D-09 XBig12= 3.91D-09 9.15D-06. 51 vectors produced by pass 5 Test12= 1.21D-14 1.67D-09 XBig12= 6.39D-12 3.22D-07. 16 vectors produced by pass 6 Test12= 1.21D-14 1.67D-09 XBig12= 7.90D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 337 with 60 vectors. 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) (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) (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) (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) (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) (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) (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 -- -89.02551 -19.16067 -19.13824 -10.22055 -10.21772 Alpha occ. eigenvalues -- -10.21176 -10.20812 -10.20209 -10.19979 -10.18091 Alpha occ. eigenvalues -- -10.17458 -8.06743 -6.03153 -6.03037 -6.02533 Alpha occ. eigenvalues -- -1.11994 -1.03230 -0.87109 -0.79359 -0.79292 Alpha occ. eigenvalues -- -0.70403 -0.66243 -0.62594 -0.59790 -0.56792 Alpha occ. eigenvalues -- -0.51696 -0.50276 -0.48659 -0.47464 -0.47225 Alpha occ. eigenvalues -- -0.45400 -0.43702 -0.42965 -0.39637 -0.39465 Alpha occ. eigenvalues -- -0.36997 -0.35976 -0.35086 -0.33851 -0.31296 Alpha occ. eigenvalues -- -0.27375 -0.26659 -0.22618 -0.19385 Alpha virt. eigenvalues -- -0.10039 -0.04569 0.01802 0.02092 0.08265 Alpha virt. eigenvalues -- 0.10721 0.11331 0.11657 0.14232 0.15323 Alpha virt. eigenvalues -- 0.16065 0.16536 0.17575 0.19884 0.22064 Alpha virt. eigenvalues -- 0.22574 0.27798 0.28971 0.30425 0.32682 Alpha virt. eigenvalues -- 0.33278 0.35571 0.37677 0.41056 0.45491 Alpha virt. eigenvalues -- 0.47289 0.47985 0.50206 0.50595 0.51808 Alpha virt. eigenvalues -- 0.55509 0.56275 0.57383 0.58038 0.60867 Alpha virt. eigenvalues -- 0.62529 0.63416 0.64953 0.66015 0.67487 Alpha virt. eigenvalues -- 0.68813 0.69135 0.74976 0.76085 0.78646 Alpha virt. eigenvalues -- 0.79507 0.79932 0.80589 0.81219 0.82454 Alpha virt. eigenvalues -- 0.84806 0.85100 0.86958 0.88999 0.91491 Alpha virt. eigenvalues -- 0.92235 0.95605 0.96951 0.97361 0.99126 Alpha virt. eigenvalues -- 1.01462 1.01880 1.04063 1.07166 1.10212 Alpha virt. eigenvalues -- 1.11057 1.13701 1.15562 1.18555 1.19237 Alpha virt. eigenvalues -- 1.22222 1.23889 1.26160 1.28565 1.34372 Alpha virt. eigenvalues -- 1.34956 1.35811 1.38173 1.40452 1.44195 Alpha virt. eigenvalues -- 1.47313 1.52232 1.53425 1.60929 1.64341 Alpha virt. eigenvalues -- 1.67832 1.71580 1.73981 1.79330 1.80112 Alpha virt. eigenvalues -- 1.80837 1.82733 1.86201 1.87270 1.88891 Alpha virt. eigenvalues -- 1.91085 1.91876 1.92819 1.95864 1.97535 Alpha virt. eigenvalues -- 1.98757 2.00336 2.02014 2.03433 2.06821 Alpha virt. eigenvalues -- 2.08067 2.09009 2.12580 2.15986 2.16933 Alpha virt. eigenvalues -- 2.19239 2.21391 2.24176 2.24882 2.29545 Alpha virt. eigenvalues -- 2.31167 2.37025 2.38736 2.39144 2.40285 Alpha virt. eigenvalues -- 2.40669 2.42350 2.45260 2.45759 2.50564 Alpha virt. eigenvalues -- 2.53566 2.54759 2.55611 2.57066 2.59178 Alpha virt. eigenvalues -- 2.61580 2.63595 2.64860 2.66371 2.72678 Alpha virt. eigenvalues -- 2.75078 2.77521 2.80875 2.84080 2.87845 Alpha virt. eigenvalues -- 2.97048 3.00316 3.02804 3.04032 3.18329 Alpha virt. eigenvalues -- 3.23686 3.26144 3.28347 3.30727 3.38402 Alpha virt. eigenvalues -- 3.45370 3.56845 3.68449 3.81840 3.86845 Alpha virt. eigenvalues -- 3.97979 4.04766 4.26807 4.27427 4.34443 Alpha virt. eigenvalues -- 4.38900 4.47293 4.54018 4.61245 4.85770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866452 0.493491 -0.029101 -0.027583 -0.015399 0.473606 2 C 0.493491 5.410216 0.288829 -0.005745 -0.061545 -0.021702 3 C -0.029101 0.288829 5.186812 0.358769 -0.019042 -0.029850 4 C -0.027583 -0.005745 0.358769 4.652254 0.407434 -0.015815 5 C -0.015399 -0.061545 -0.019042 0.407434 4.955014 0.531733 6 C 0.473606 -0.021702 -0.029850 -0.015815 0.531733 4.885374 7 H 0.371655 -0.040890 0.004331 0.000485 0.004507 -0.037838 8 H -0.033167 0.379378 -0.038295 0.003598 0.000084 0.004125 9 H 0.004741 0.000103 0.004894 -0.037044 0.366968 -0.044920 10 H -0.040639 0.004842 0.000609 0.003303 -0.033606 0.371122 11 O -0.023685 -0.098668 -0.013514 -0.095330 -0.030941 -0.049140 12 S -0.052675 0.032701 -0.159011 0.009535 0.002070 -0.006542 13 O 0.001127 -0.015751 -0.049938 0.001997 0.000008 0.000006 14 C -0.000781 0.011832 -0.070042 0.619601 -0.072131 0.008677 15 H 0.000023 -0.000242 0.005450 -0.020969 -0.008627 0.000238 16 H 0.000024 -0.000085 -0.013680 -0.010149 0.004851 -0.000292 17 C 0.009862 -0.095248 0.625118 -0.055046 0.010903 -0.000870 18 H -0.000317 0.005714 -0.012233 -0.012064 -0.000126 0.000038 19 H 0.000416 -0.004500 -0.026074 0.004575 -0.000186 0.000001 7 8 9 10 11 12 1 C 0.371655 -0.033167 0.004741 -0.040639 -0.023685 -0.052675 2 C -0.040890 0.379378 0.000103 0.004842 -0.098668 0.032701 3 C 0.004331 -0.038295 0.004894 0.000609 -0.013514 -0.159011 4 C 0.000485 0.003598 -0.037044 0.003303 -0.095330 0.009535 5 C 0.004507 0.000084 0.366968 -0.033606 -0.030941 0.002070 6 C -0.037838 0.004125 -0.044920 0.371122 -0.049140 -0.006542 7 H 0.599894 -0.005279 -0.000168 -0.005352 0.000943 0.000042 8 H -0.005279 0.585317 0.000018 -0.000151 0.003048 -0.031120 9 H -0.000168 0.000018 0.609572 -0.005933 0.002000 -0.000208 10 H -0.005352 -0.000151 -0.005933 0.609484 0.000166 0.000204 11 O 0.000943 0.003048 0.002000 0.000166 8.712369 0.132046 12 S 0.000042 -0.031120 -0.000208 0.000204 0.132046 15.050099 13 O -0.000001 0.001571 0.000000 0.000001 -0.012533 0.227757 14 C 0.000006 -0.000115 -0.009355 -0.000191 -0.010614 0.002621 15 H 0.000000 0.000003 0.006142 -0.000011 -0.000025 -0.000031 16 H 0.000000 -0.000008 0.000034 0.000002 0.000055 0.000028 17 C -0.000199 -0.007289 -0.000118 0.000008 -0.008637 -0.033119 18 H 0.000002 -0.000001 -0.000008 0.000000 -0.000182 0.001090 19 H -0.000008 0.005551 0.000002 0.000000 0.000460 -0.007462 13 14 15 16 17 18 1 C 0.001127 -0.000781 0.000023 0.000024 0.009862 -0.000317 2 C -0.015751 0.011832 -0.000242 -0.000085 -0.095248 0.005714 3 C -0.049938 -0.070042 0.005450 -0.013680 0.625118 -0.012233 4 C 0.001997 0.619601 -0.020969 -0.010149 -0.055046 -0.012064 5 C 0.000008 -0.072131 -0.008627 0.004851 0.010903 -0.000126 6 C 0.000006 0.008677 0.000238 -0.000292 -0.000870 0.000038 7 H -0.000001 0.000006 0.000000 0.000000 -0.000199 0.000002 8 H 0.001571 -0.000115 0.000003 -0.000008 -0.007289 -0.000001 9 H 0.000000 -0.009355 0.006142 0.000034 -0.000118 -0.000008 10 H 0.000001 -0.000191 -0.000011 0.000002 0.000008 0.000000 11 O -0.012533 -0.010614 -0.000025 0.000055 -0.008637 -0.000182 12 S 0.227757 0.002621 -0.000031 0.000028 -0.033119 0.001090 13 O 8.326260 0.000362 0.000000 0.000003 -0.019933 0.001256 14 C 0.000362 5.134724 0.365927 0.360567 -0.032382 0.004370 15 H 0.000000 0.365927 0.606483 -0.046532 0.000334 -0.000020 16 H 0.000003 0.360567 -0.046532 0.598870 0.005417 0.002931 17 C -0.019933 -0.032382 0.000334 0.005417 5.085264 0.358895 18 H 0.001256 0.004370 -0.000020 0.002931 0.358895 0.592684 19 H -0.008014 0.000373 -0.000005 -0.000018 0.377476 -0.043957 19 1 C 0.000416 2 C -0.004500 3 C -0.026074 4 C 0.004575 5 C -0.000186 6 C 0.000001 7 H -0.000008 8 H 0.005551 9 H 0.000002 10 H 0.000000 11 O 0.000460 12 S -0.007462 13 O -0.008014 14 C 0.000373 15 H -0.000005 16 H -0.000018 17 C 0.377476 18 H -0.043957 19 H 0.582723 Mulliken charges: 1 1 C 0.001951 2 C -0.282730 3 C -0.014033 4 C 0.218194 5 C -0.041969 6 C -0.067947 7 H 0.107868 8 H 0.132733 9 H 0.103278 10 H 0.096142 11 O -0.507820 12 S 0.831976 13 O -0.454177 14 C -0.313447 15 H 0.091861 16 H 0.097983 17 C -0.220437 18 H 0.101927 19 H 0.118647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109820 2 C -0.149997 3 C -0.014033 4 C 0.218194 5 C 0.061310 6 C 0.028194 11 O -0.507820 12 S 0.831976 13 O -0.454177 14 C -0.123602 17 C 0.000136 APT charges: 1 1 C -0.457161 2 C -0.626793 3 C -0.446795 4 C -0.621853 5 C -0.455412 6 C -0.486976 7 H 0.587096 8 H 0.446847 9 H 0.578800 10 H 0.641826 11 O -0.256182 12 S 0.290072 13 O -0.098852 14 C -0.552827 15 H 0.557884 16 H 0.487650 17 C -0.602683 18 H 0.543874 19 H 0.471483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129936 2 C -0.179946 3 C -0.446795 4 C -0.621853 5 C 0.123389 6 C 0.154850 11 O -0.256182 12 S 0.290072 13 O -0.098852 14 C 0.492707 17 C 0.412674 Electronic spatial extent (au): = 1424.5496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6954 Y= -1.3746 Z= 0.9963 Tot= 2.3993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6745 YY= -63.5863 ZZ= -71.2781 XY= 0.5374 XZ= 3.9117 YZ= -1.3412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4948 YY= 4.5933 ZZ= -3.0985 XY= 0.5374 XZ= 3.9117 YZ= -1.3412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3634 YYY= -6.6020 ZZZ= -12.0853 XYY= 2.1555 XXY= -6.5060 XXZ= -6.0198 XZZ= 10.2173 YZZ= -2.9087 YYZ= 1.4484 XYZ= 3.9471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.5998 YYYY= -649.1911 ZZZZ= -315.4013 XXXY= 3.9864 XXXZ= 29.8923 YYYX= 18.1914 YYYZ= -2.8167 ZZZX= -3.2216 ZZZY= 0.4746 XXYY= -254.1456 XXZZ= -188.3994 YYZZ= -167.3151 XXYZ= -0.9472 YYXZ= 8.2128 ZZXY= -4.2289 N-N= 7.586164613070D+02 E-N=-3.534950346036D+03 KE= 8.536963490441D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 276.462 10.890 230.441 21.542 -14.740 127.744 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 -0.044091966 0.015564760 0.008110490 2 6 0.002292328 -0.038304454 0.023287270 3 6 0.020536026 -0.012370820 0.090621087 4 6 0.012153192 0.047280495 0.029927867 5 6 0.000811852 0.009838350 0.017386288 6 6 -0.021179752 -0.022297470 0.007836827 7 1 0.002697796 -0.000368788 0.003317785 8 1 -0.010003611 0.000295627 0.011902477 9 1 0.000212535 -0.002722185 -0.000875762 10 1 0.001912099 0.001406613 0.001093793 11 8 0.071458832 0.064311152 -0.117029511 12 16 -0.046512798 -0.058182876 -0.107045889 13 8 0.073669558 -0.006729435 -0.005294153 14 6 -0.022642438 0.001125947 0.009546966 15 1 -0.006597315 0.001129541 0.000472804 16 1 0.004380560 -0.006318860 -0.008356661 17 6 -0.038405589 -0.002227760 0.045482015 18 1 0.005978583 0.009414770 -0.014469872 19 1 -0.006669891 -0.000844607 0.004086179 ------------------------------------------------------------------- Cartesian Forces: Max 0.117029511 RMS 0.034586383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071401940 RMS 0.014537746 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 --- 0.00109 0.00401 0.00730 0.00998 0.01218 Eigenvalues --- 0.01335 0.01465 0.01617 0.01726 0.01816 Eigenvalues --- 0.01844 0.02126 0.02168 0.02393 0.02763 Eigenvalues --- 0.03542 0.04710 0.05078 0.05133 0.05288 Eigenvalues --- 0.06462 0.07366 0.07706 0.08419 0.10401 Eigenvalues --- 0.10958 0.11277 0.11954 0.12409 0.12622 Eigenvalues --- 0.13561 0.14964 0.16386 0.22344 0.25394 Eigenvalues --- 0.27940 0.33787 0.34926 0.35135 0.35237 Eigenvalues --- 0.35689 0.36069 0.36514 0.36728 0.37369 Eigenvalues --- 0.44183 0.48572 0.48984 0.51062 0.52276 Eigenvalues --- 0.70259 Eigenvectors required to have negative eigenvalues: R6 D67 D69 D15 D1 1 0.39469 0.21036 0.19488 -0.18753 -0.18230 D16 D5 D43 R15 D14 1 -0.17763 0.17130 -0.16852 0.16699 -0.15766 RFO step: Lambda0=5.377379324D-03 Lambda=-1.09892674D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.03557657 RMS(Int)= 0.00162804 Iteration 2 RMS(Cart)= 0.00128298 RMS(Int)= 0.00087362 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00087362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.03030 0.00000 0.02769 0.02723 2.58640 R2 2.73633 -0.00422 0.00000 -0.03413 -0.03538 2.70095 R3 2.06011 -0.00272 0.00000 -0.00193 -0.00193 2.05818 R4 2.76109 0.02602 0.00000 0.02819 0.02836 2.78946 R5 2.05839 -0.00117 0.00000 -0.00184 -0.00184 2.05655 R6 4.01247 0.07140 0.00000 -0.05582 -0.05728 3.95518 R7 2.75785 0.01812 0.00000 0.00929 0.01009 2.76794 R8 4.01264 0.06199 0.00000 0.14701 0.14598 4.15862 R9 2.59241 -0.01797 0.00000 -0.01993 -0.02008 2.57233 R10 2.75657 -0.01139 0.00000 -0.01368 -0.01337 2.74320 R11 3.95121 0.04575 0.00000 0.11039 0.11002 4.06122 R12 2.58993 -0.01924 0.00000 -0.01107 -0.01107 2.57886 R13 2.55901 0.02432 0.00000 0.01763 0.01679 2.57580 R14 2.06101 -0.00262 0.00000 -0.00168 -0.00168 2.05933 R15 4.15740 0.03529 0.00000 0.00273 0.00433 4.16172 R16 2.05540 -0.00176 0.00000 -0.00197 -0.00197 2.05343 R17 2.74754 0.04475 0.00000 0.03483 0.03623 2.78377 R18 2.69829 0.05904 0.00000 0.02923 0.02943 2.72772 R19 4.21250 0.03924 0.00000 0.12515 0.12608 4.33857 R20 2.04805 0.00163 0.00000 0.00111 0.00111 2.04916 R21 2.04831 -0.00092 0.00000 -0.00069 -0.00069 2.04762 R22 2.05049 -0.00073 0.00000 0.00022 0.00022 2.05071 R23 2.04580 -0.00069 0.00000 -0.00237 -0.00237 2.04343 A1 2.10879 -0.00434 0.00000 0.00708 0.00711 2.11590 A2 2.12109 -0.00072 0.00000 -0.01388 -0.01405 2.10704 A3 2.05331 0.00507 0.00000 0.00678 0.00660 2.05990 A4 2.12248 -0.00384 0.00000 -0.00929 -0.01159 2.11089 A5 2.11846 0.00031 0.00000 -0.00334 -0.00761 2.11085 A6 1.76661 0.00480 0.00000 0.02909 0.02834 1.79495 A7 2.04207 0.00327 0.00000 0.01003 0.00672 2.04880 A8 1.35183 0.00360 0.00000 0.03567 0.03572 1.38756 A9 1.60191 0.00472 0.00000 0.06596 0.06651 1.66842 A10 2.05098 0.00142 0.00000 -0.00503 -0.00562 2.04535 A11 1.32517 0.00840 0.00000 -0.00391 -0.00356 1.32162 A12 2.10304 -0.00382 0.00000 0.00194 0.00204 2.10508 A13 2.12251 0.00272 0.00000 0.00235 0.00279 2.12529 A14 2.09439 -0.00291 0.00000 -0.00211 -0.00282 2.09157 A15 2.06225 -0.00540 0.00000 -0.00398 -0.00471 2.05754 A16 2.11015 0.00653 0.00000 0.01280 0.01321 2.12336 A17 2.10299 -0.00017 0.00000 -0.00831 -0.00800 2.09499 A18 2.07858 -0.00696 0.00000 0.01047 0.00958 2.08816 A19 2.12386 0.01148 0.00000 0.01302 0.01134 2.13520 A20 2.04202 -0.01044 0.00000 -0.01067 -0.00935 2.03267 A21 2.11725 -0.00114 0.00000 -0.00267 -0.00282 2.11443 A22 1.38447 0.01409 0.00000 0.04170 0.04342 1.42789 A23 2.22416 -0.01223 0.00000 -0.06497 -0.06550 2.15866 A24 2.09759 0.00052 0.00000 -0.00468 -0.00498 2.09261 A25 2.05843 0.00173 0.00000 0.01019 0.01023 2.06865 A26 2.12717 -0.00224 0.00000 -0.00554 -0.00549 2.12168 A27 1.23463 -0.01731 0.00000 -0.02797 -0.02787 1.20676 A28 1.35415 0.00327 0.00000 -0.02974 -0.02941 1.32474 A29 2.04107 -0.00021 0.00000 -0.03933 -0.03983 2.00124 A30 2.50366 -0.01793 0.00000 -0.07969 -0.08062 2.42304 A31 1.32748 0.00233 0.00000 0.05836 0.05884 1.38633 A32 1.80638 -0.01304 0.00000 -0.00854 -0.00869 1.79770 A33 2.24693 -0.01884 0.00000 -0.00713 -0.00914 2.23780 A34 1.65650 -0.00476 0.00000 -0.01135 -0.01198 1.64451 A35 2.13122 -0.00462 0.00000 -0.00705 -0.00706 2.12416 A36 2.16438 -0.00121 0.00000 -0.00180 -0.00181 2.16258 A37 1.97822 0.00616 0.00000 0.00976 0.00976 1.98798 A38 1.53362 0.01646 0.00000 -0.01638 -0.01658 1.51704 A39 2.14664 -0.00851 0.00000 -0.01229 -0.01201 2.13463 A40 2.12639 0.00423 0.00000 0.01251 0.01169 2.13808 A41 2.29499 -0.01452 0.00000 0.03014 0.02981 2.32479 A42 1.19716 -0.00194 0.00000 -0.03225 -0.03107 1.16609 A43 1.94797 0.00474 0.00000 0.01136 0.01141 1.95938 D1 0.02014 0.00765 0.00000 0.09582 0.09570 0.11584 D2 3.14133 -0.00791 0.00000 -0.06010 -0.05862 3.08272 D3 -1.41226 0.00100 0.00000 0.03752 0.03861 -1.37365 D4 -3.12231 0.00862 0.00000 0.06871 0.06793 -3.05438 D5 -0.00112 -0.00694 0.00000 -0.08722 -0.08638 -0.08750 D6 1.72847 0.00197 0.00000 0.01041 0.01085 1.73932 D7 -0.00487 0.00033 0.00000 -0.02813 -0.02866 -0.03354 D8 3.13477 0.00210 0.00000 -0.04895 -0.04980 3.08497 D9 3.13755 -0.00059 0.00000 -0.00204 -0.00162 3.13593 D10 -0.00600 0.00117 0.00000 -0.02285 -0.02275 -0.02875 D11 -0.01004 -0.01024 0.00000 -0.07168 -0.07094 -0.08097 D12 -0.99161 -0.01235 0.00000 -0.06965 -0.06923 -1.06085 D13 -3.02982 -0.01338 0.00000 -0.06515 -0.06409 -3.09391 D14 -3.13208 0.00470 0.00000 0.07786 0.07822 -3.05386 D15 2.16953 0.00259 0.00000 0.07990 0.07992 2.24945 D16 0.13132 0.00156 0.00000 0.08439 0.08506 0.21639 D17 1.65801 -0.00178 0.00000 -0.01439 -0.01512 1.64289 D18 0.67643 -0.00389 0.00000 -0.01236 -0.01341 0.66302 D19 -1.36178 -0.00492 0.00000 -0.00786 -0.00827 -1.37005 D20 0.94578 0.00505 0.00000 0.00539 0.00703 0.95281 D21 -3.11872 -0.01253 0.00000 0.00571 0.00612 -3.11260 D22 -1.15239 0.00933 0.00000 0.01552 0.01755 -1.13484 D23 1.06630 -0.00825 0.00000 0.01584 0.01665 1.08295 D24 3.08377 0.00736 0.00000 0.02352 0.02486 3.10863 D25 -0.98072 -0.01022 0.00000 0.02384 0.02395 -0.95677 D26 -0.01409 0.00502 0.00000 -0.01587 -0.01577 -0.02986 D27 -3.02249 -0.00310 0.00000 -0.01952 -0.01944 -3.04193 D28 3.00425 0.00771 0.00000 -0.02251 -0.02277 2.98148 D29 -0.00415 -0.00041 0.00000 -0.02617 -0.02643 -0.03058 D30 1.66599 -0.00486 0.00000 0.00058 -0.00072 1.66527 D31 -1.15243 0.00731 0.00000 0.06184 0.06257 -1.08987 D32 -2.56911 -0.00494 0.00000 0.00075 -0.00024 -2.56935 D33 0.89565 0.00722 0.00000 0.06202 0.06305 0.95869 D34 1.06707 0.00731 0.00000 -0.03864 -0.03823 1.02885 D35 -2.77224 -0.00308 0.00000 -0.02134 -0.02131 -2.79354 D36 -0.03358 -0.00057 0.00000 0.01722 0.01736 -0.01622 D37 -1.94764 0.00416 0.00000 -0.03131 -0.03047 -1.97810 D38 0.49624 -0.00623 0.00000 -0.01402 -0.01354 0.48269 D39 -3.04830 -0.00372 0.00000 0.02454 0.02512 -3.02317 D40 -0.51789 0.00037 0.00000 -0.03344 -0.03311 -0.55100 D41 1.92599 -0.01002 0.00000 -0.01614 -0.01619 1.90980 D42 -1.61854 -0.00751 0.00000 0.02242 0.02248 -1.59607 D43 0.02954 0.00286 0.00000 0.08261 0.08327 0.11281 D44 -3.12320 -0.00662 0.00000 0.04952 0.04956 -3.07364 D45 3.03851 0.01148 0.00000 0.08793 0.08856 3.12707 D46 -0.11423 0.00200 0.00000 0.05483 0.05485 -0.05939 D47 1.75364 0.02238 0.00000 0.10199 0.10217 1.85581 D48 2.90381 0.00834 0.00000 0.00687 0.00666 2.91047 D49 -0.39427 0.01169 0.00000 0.01524 0.01504 -0.37924 D50 -0.10148 0.00041 0.00000 0.00275 0.00262 -0.09886 D51 2.88362 0.00376 0.00000 0.01112 0.01099 2.89461 D52 1.43565 -0.00129 0.00000 -0.03467 -0.03433 1.40132 D53 -1.86244 0.00206 0.00000 -0.02629 -0.02596 -1.88840 D54 -0.02041 -0.00583 0.00000 -0.06270 -0.06335 -0.08376 D55 3.12322 -0.00767 0.00000 -0.04106 -0.04158 3.08164 D56 3.13281 0.00411 0.00000 -0.02814 -0.02805 3.10476 D57 -0.00675 0.00227 0.00000 -0.00650 -0.00627 -0.01303 D58 0.90679 0.01019 0.00000 0.02402 0.02346 0.93025 D59 -2.23278 0.00835 0.00000 0.04566 0.04524 -2.18754 D60 -1.72957 0.00795 0.00000 0.03248 0.03160 -1.69798 D61 -1.18180 0.01579 0.00000 0.07451 0.07255 -1.10925 D62 2.43402 0.00141 0.00000 0.01935 0.01932 2.45334 D63 2.98179 0.00925 0.00000 0.06138 0.06027 3.04206 D64 0.67952 -0.00815 0.00000 -0.01522 -0.01534 0.66418 D65 -1.00067 0.00383 0.00000 -0.05086 -0.05080 -1.05147 D66 0.85214 -0.01615 0.00000 -0.06936 -0.06826 0.78389 D67 -0.82805 -0.00416 0.00000 -0.10500 -0.10371 -0.93176 D68 0.15199 -0.01170 0.00000 -0.05348 -0.05235 0.09964 D69 -1.52821 0.00028 0.00000 -0.08912 -0.08780 -1.61601 D70 -0.59118 0.01042 0.00000 -0.01744 -0.01711 -0.60829 D71 0.85423 0.00062 0.00000 0.05019 0.05043 0.90466 D72 0.02316 -0.00542 0.00000 0.01456 0.01436 0.03752 D73 -2.31548 -0.00017 0.00000 0.02908 0.02943 -2.28605 D74 2.21454 -0.00841 0.00000 0.04745 0.04790 2.26244 Item Value Threshold Converged? Maximum Force 0.071402 0.000450 NO RMS Force 0.014538 0.000300 NO Maximum Displacement 0.137118 0.001800 NO RMS Displacement 0.035567 0.001200 NO Predicted change in Energy=-3.588997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005652 0.103367 -0.188328 2 6 0 0.183195 -0.330075 0.333222 3 6 0 1.162579 0.625552 0.886854 4 6 0 0.852947 2.051369 0.758005 5 6 0 -0.368296 2.421148 0.065852 6 6 0 -1.282278 1.496908 -0.344437 7 1 0 -1.759555 -0.608476 -0.521706 8 1 0 0.367725 -1.389453 0.500626 9 1 0 -0.543182 3.487605 -0.074304 10 1 0 -2.217838 1.790991 -0.812413 11 8 0 0.955462 1.221009 -1.221554 12 16 0 1.495904 -0.147831 -1.286715 13 8 0 2.742164 -0.642222 -0.751975 14 6 0 1.744029 3.014579 1.132881 15 1 0 1.613352 4.053119 0.849662 16 1 0 2.553673 2.849172 1.833741 17 6 0 2.365913 0.192759 1.353324 18 1 0 2.968337 0.781280 2.037697 19 1 0 2.647685 -0.851223 1.353416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368665 0.000000 3 C 2.475868 1.476118 0.000000 4 C 2.853884 2.510037 1.464729 0.000000 5 C 2.417217 2.818662 2.498357 1.451637 0.000000 6 C 1.429282 2.438175 2.872745 2.466170 1.363055 7 H 1.089142 2.140721 3.470696 3.941777 3.385180 8 H 2.142273 1.088282 2.200275 3.484386 3.905308 9 H 3.417593 3.907477 3.467679 2.169030 1.089752 10 H 2.169551 3.402406 3.958912 3.458863 2.142254 11 O 2.482468 2.328001 2.200648 2.149107 2.202290 12 S 2.743599 2.092991 2.331014 3.070954 3.450265 13 O 3.862606 2.797036 2.605398 3.620029 4.441625 14 C 4.216811 3.776555 2.471045 1.364673 2.439801 15 H 4.851510 4.639445 3.457282 2.143273 2.684142 16 H 4.929199 4.240087 2.788589 2.164755 3.441881 17 C 3.708386 2.465404 1.361218 2.469393 3.754890 18 H 4.605143 3.449255 2.146964 2.779498 4.208380 19 H 4.078614 2.717738 2.145712 3.464194 4.632750 6 7 8 9 10 6 C 0.000000 7 H 2.166070 0.000000 8 H 3.430411 2.486042 0.000000 9 H 2.140586 4.296232 4.994596 0.000000 10 H 1.086628 2.460077 4.304002 2.495551 0.000000 11 O 2.419284 3.347853 3.182114 2.949504 3.249940 12 S 3.363234 3.375713 2.451326 4.340991 4.216145 13 O 4.575816 4.507730 2.786633 5.320545 5.525016 14 C 3.693823 5.304648 4.657194 2.629141 4.580145 15 H 4.042866 5.915034 5.594194 2.413330 4.749498 16 H 4.613849 6.008943 4.951920 3.693067 5.557805 17 C 4.229951 4.601869 2.687609 4.621359 5.315594 18 H 4.924877 5.552920 3.719927 4.910754 6.003254 19 H 4.882728 4.795703 2.493023 5.571844 5.945202 11 12 13 14 15 11 O 0.000000 12 S 1.473108 0.000000 13 O 2.623821 1.443445 0.000000 14 C 3.063021 3.989593 4.233338 0.000000 15 H 3.569818 4.714434 5.087797 1.084368 0.000000 16 H 3.813138 4.454004 4.348711 1.083553 1.817169 17 C 3.110734 2.800486 2.295875 2.897931 3.965149 18 H 3.855872 3.752736 3.140029 2.702822 3.735283 19 H 3.713251 2.965072 2.117848 3.976135 5.037478 16 17 18 19 16 H 0.000000 17 C 2.706028 0.000000 18 H 2.118896 1.085191 0.000000 19 H 3.732623 1.081339 1.798923 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 -0.716605 -1.722756 0.847785 2 6 0 0.257575 -0.802674 1.126471 3 6 0 0.071858 0.623605 0.794567 4 6 0 -1.145268 0.988224 0.065810 5 6 0 -2.057252 -0.077217 -0.308849 6 6 0 -1.882927 -1.364743 0.103228 7 1 0 -0.610906 -2.758905 1.166305 8 1 0 1.117153 -1.066149 1.739712 9 1 0 -2.921612 0.211190 -0.906563 10 1 0 -2.602806 -2.141858 -0.138903 11 8 0 -0.047319 -0.405402 -1.147029 12 16 0 1.318690 -0.688785 -0.673994 13 8 0 2.371799 0.250852 -0.371376 14 6 0 -1.355367 2.258118 -0.387577 15 1 0 -2.140113 2.486247 -1.100308 16 1 0 -0.860927 3.133651 0.016229 17 6 0 1.066702 1.523918 1.023996 18 1 0 0.878414 2.590124 1.097429 19 1 0 2.013613 1.243801 1.464662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5691538 1.2054443 0.9140070 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 753.5219656196 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.48D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.009659 0.001621 -0.030591 Ang= 3.68 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.053236755 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0054 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 -0.032520489 0.010054389 0.009952063 2 6 0.001776596 -0.025482470 0.019379180 3 6 0.010767426 -0.010518788 0.073418751 4 6 0.010392985 0.034824733 0.026056244 5 6 -0.001206983 0.006713958 0.013244583 6 6 -0.015596995 -0.015331774 0.007492404 7 1 0.002199915 -0.000534318 0.002352892 8 1 -0.007276283 0.001013742 0.008934244 9 1 -0.000479918 -0.002156537 -0.001339830 10 1 0.001499903 0.001325157 0.000643156 11 8 0.063423466 0.042843874 -0.099363473 12 16 -0.037627705 -0.042079946 -0.086154611 13 8 0.052872970 -0.002542447 -0.008699581 14 6 -0.018728491 0.003049707 0.009549145 15 1 -0.005486283 0.000668301 0.000689721 16 1 0.004789860 -0.005309149 -0.007696654 17 6 -0.028974550 -0.003776588 0.041607776 18 1 0.006344221 0.008562165 -0.013679366 19 1 -0.006169646 -0.001324009 0.003613358 ------------------------------------------------------------------- Cartesian Forces: Max 0.099363473 RMS 0.027645516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057710036 RMS 0.011462049 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 --- 0.00249 0.00403 0.00735 0.00998 0.01218 Eigenvalues --- 0.01334 0.01473 0.01618 0.01728 0.01824 Eigenvalues --- 0.01844 0.02128 0.02168 0.02391 0.02760 Eigenvalues --- 0.03530 0.04712 0.05079 0.05124 0.05277 Eigenvalues --- 0.06421 0.07246 0.07685 0.08402 0.10395 Eigenvalues --- 0.10958 0.11272 0.11949 0.12405 0.12613 Eigenvalues --- 0.13548 0.14950 0.16340 0.22325 0.25360 Eigenvalues --- 0.27934 0.33769 0.34926 0.35134 0.35237 Eigenvalues --- 0.35688 0.36069 0.36513 0.36728 0.37366 Eigenvalues --- 0.44161 0.48549 0.48958 0.50976 0.52273 Eigenvalues --- 0.70229 Eigenvectors required to have negative eigenvalues: R6 D43 R15 D1 D45 1 0.35924 -0.22326 0.20800 -0.20467 -0.20333 D16 D15 D67 D44 D54 1 -0.19031 -0.18021 0.17989 -0.16810 0.16621 RFO step: Lambda0=4.802414391D-03 Lambda=-8.63237082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.04400351 RMS(Int)= 0.00160127 Iteration 2 RMS(Cart)= 0.00164232 RMS(Int)= 0.00091901 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00091901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58640 0.02093 0.00000 0.02561 0.02541 2.61182 R2 2.70095 -0.00326 0.00000 -0.03274 -0.03334 2.66761 R3 2.05818 -0.00189 0.00000 -0.00117 -0.00117 2.05701 R4 2.78946 0.01772 0.00000 0.02244 0.02234 2.81180 R5 2.05655 -0.00085 0.00000 -0.00099 -0.00099 2.05556 R6 3.95518 0.05771 0.00000 -0.07829 -0.07963 3.87555 R7 2.76794 0.01252 0.00000 0.00351 0.00439 2.77233 R8 4.15862 0.05102 0.00000 0.14548 0.14447 4.30309 R9 2.57233 -0.01228 0.00000 -0.01202 -0.01203 2.56030 R10 2.74320 -0.00782 0.00000 -0.01041 -0.01052 2.73268 R11 4.06122 0.03897 0.00000 0.11394 0.11406 4.17529 R12 2.57886 -0.01311 0.00000 -0.00609 -0.00609 2.57277 R13 2.57580 0.01683 0.00000 0.01600 0.01553 2.59133 R14 2.05933 -0.00186 0.00000 -0.00121 -0.00121 2.05812 R15 4.16172 0.03126 0.00000 -0.03537 -0.03445 4.12727 R16 2.05343 -0.00121 0.00000 -0.00139 -0.00139 2.05204 R17 2.78377 0.03084 0.00000 0.02891 0.02986 2.81363 R18 2.72772 0.04080 0.00000 0.02089 0.02092 2.74864 R19 4.33857 0.03297 0.00000 0.10314 0.10403 4.44261 R20 2.04916 0.00112 0.00000 0.00076 0.00076 2.04992 R21 2.04762 -0.00059 0.00000 -0.00026 -0.00026 2.04736 R22 2.05071 -0.00046 0.00000 0.00007 0.00007 2.05078 R23 2.04343 -0.00033 0.00000 -0.00145 -0.00145 2.04198 A1 2.11590 -0.00341 0.00000 0.00627 0.00561 2.12151 A2 2.10704 -0.00069 0.00000 -0.01257 -0.01259 2.09445 A3 2.05990 0.00411 0.00000 0.00533 0.00526 2.06516 A4 2.11089 -0.00273 0.00000 -0.01466 -0.01781 2.09308 A5 2.11085 -0.00082 0.00000 -0.01161 -0.01626 2.09459 A6 1.79495 0.00290 0.00000 0.03482 0.03451 1.82946 A7 2.04880 0.00178 0.00000 0.00164 -0.00255 2.04624 A8 1.38756 0.00348 0.00000 0.03978 0.03989 1.42745 A9 1.66842 0.00406 0.00000 0.06888 0.06955 1.73797 A10 2.04535 0.00127 0.00000 -0.00537 -0.00616 2.03920 A11 1.32162 0.00661 0.00000 -0.01166 -0.01162 1.30999 A12 2.10508 -0.00300 0.00000 0.00004 0.00019 2.10527 A13 2.12529 0.00194 0.00000 0.00297 0.00338 2.12868 A14 2.09157 -0.00332 0.00000 -0.00710 -0.00766 2.08391 A15 2.05754 -0.00459 0.00000 -0.00283 -0.00410 2.05344 A16 2.12336 0.00577 0.00000 0.01086 0.01119 2.13455 A17 2.09499 -0.00044 0.00000 -0.00789 -0.00694 2.08805 A18 2.08816 -0.00587 0.00000 0.02771 0.02697 2.11513 A19 2.13520 0.00832 0.00000 0.00381 0.00054 2.13574 A20 2.03267 -0.00762 0.00000 -0.00342 -0.00134 2.03133 A21 2.11443 -0.00102 0.00000 -0.00204 -0.00165 2.11278 A22 1.42789 0.01171 0.00000 0.04870 0.05060 1.47849 A23 2.15866 -0.01017 0.00000 -0.08200 -0.08279 2.07587 A24 2.09261 0.00027 0.00000 -0.00591 -0.00671 2.08590 A25 2.06865 0.00167 0.00000 0.01036 0.01045 2.07910 A26 2.12168 -0.00191 0.00000 -0.00519 -0.00507 2.11662 A27 1.20676 -0.01435 0.00000 -0.02111 -0.02174 1.18502 A28 1.32474 0.00366 0.00000 -0.03112 -0.03088 1.29386 A29 2.00124 -0.00008 0.00000 -0.04564 -0.04584 1.95539 A30 2.42304 -0.01414 0.00000 -0.07030 -0.07136 2.35167 A31 1.38633 0.00188 0.00000 0.05762 0.05788 1.44421 A32 1.79770 -0.01060 0.00000 -0.00408 -0.00400 1.79370 A33 2.23780 -0.01566 0.00000 -0.00944 -0.01123 2.22657 A34 1.64451 -0.00126 0.00000 -0.00862 -0.00937 1.63515 A35 2.12416 -0.00356 0.00000 -0.00514 -0.00514 2.11902 A36 2.16258 -0.00104 0.00000 -0.00216 -0.00216 2.16041 A37 1.98798 0.00494 0.00000 0.00762 0.00762 1.99560 A38 1.51704 0.01065 0.00000 -0.01415 -0.01421 1.50283 A39 2.13463 -0.00556 0.00000 -0.00739 -0.00721 2.12742 A40 2.13808 0.00272 0.00000 0.00652 0.00604 2.14412 A41 2.32479 -0.01239 0.00000 0.01622 0.01583 2.34063 A42 1.16609 0.00019 0.00000 -0.01863 -0.01800 1.14809 A43 1.95938 0.00367 0.00000 0.00998 0.00989 1.96926 D1 0.11584 0.00637 0.00000 0.11739 0.11691 0.23275 D2 3.08272 -0.00558 0.00000 -0.05105 -0.04946 3.03326 D3 -1.37365 0.00107 0.00000 0.05279 0.05381 -1.31984 D4 -3.05438 0.00663 0.00000 0.07629 0.07532 -2.97906 D5 -0.08750 -0.00531 0.00000 -0.09214 -0.09105 -0.17854 D6 1.73932 0.00133 0.00000 0.01170 0.01222 1.75154 D7 -0.03354 -0.00023 0.00000 -0.02907 -0.02945 -0.06299 D8 3.08497 0.00111 0.00000 -0.06500 -0.06576 3.01921 D9 3.13593 -0.00042 0.00000 0.01123 0.01175 -3.13551 D10 -0.02875 0.00093 0.00000 -0.02470 -0.02456 -0.05331 D11 -0.08097 -0.00825 0.00000 -0.08339 -0.08239 -0.16337 D12 -1.06085 -0.01052 0.00000 -0.07786 -0.07729 -1.13814 D13 -3.09391 -0.01016 0.00000 -0.06338 -0.06222 3.12706 D14 -3.05386 0.00351 0.00000 0.08046 0.08075 -2.97311 D15 2.24945 0.00124 0.00000 0.08600 0.08585 2.33531 D16 0.21639 0.00160 0.00000 0.10048 0.10093 0.31731 D17 1.64289 -0.00259 0.00000 -0.01828 -0.01865 1.62424 D18 0.66302 -0.00487 0.00000 -0.01274 -0.01355 0.64947 D19 -1.37005 -0.00451 0.00000 0.00174 0.00152 -1.36852 D20 0.95281 0.00545 0.00000 -0.00010 0.00058 0.95338 D21 -3.11260 -0.00973 0.00000 -0.00102 -0.00111 -3.11371 D22 -1.13484 0.00796 0.00000 0.01165 0.01313 -1.12170 D23 1.08295 -0.00723 0.00000 0.01074 0.01144 1.09439 D24 3.10863 0.00673 0.00000 0.02024 0.02126 3.12989 D25 -0.95677 -0.00845 0.00000 0.01933 0.01957 -0.93720 D26 -0.02986 0.00377 0.00000 -0.03124 -0.03087 -0.06073 D27 -3.04193 -0.00268 0.00000 -0.03179 -0.03167 -3.07360 D28 2.98148 0.00531 0.00000 -0.05175 -0.05161 2.92988 D29 -0.03058 -0.00114 0.00000 -0.05230 -0.05241 -0.08299 D30 1.66527 -0.00448 0.00000 0.00902 0.00787 1.67314 D31 -1.08987 0.00573 0.00000 0.05999 0.06020 -1.02967 D32 -2.56935 -0.00458 0.00000 0.00299 0.00223 -2.56713 D33 0.95869 0.00564 0.00000 0.05396 0.05455 1.01325 D34 1.02885 0.00668 0.00000 -0.04303 -0.04272 0.98613 D35 -2.79354 -0.00418 0.00000 -0.03918 -0.03918 -2.83272 D36 -0.01622 -0.00056 0.00000 -0.00583 -0.00584 -0.02206 D37 -1.97810 0.00475 0.00000 -0.02145 -0.02076 -1.99887 D38 0.48269 -0.00611 0.00000 -0.01760 -0.01722 0.46547 D39 -3.02317 -0.00249 0.00000 0.01575 0.01612 -3.00705 D40 -0.55100 0.00182 0.00000 -0.02368 -0.02327 -0.57427 D41 1.90980 -0.00904 0.00000 -0.01983 -0.01973 1.89007 D42 -1.59607 -0.00542 0.00000 0.01352 0.01361 -1.58245 D43 0.11281 0.00311 0.00000 0.12180 0.12211 0.23492 D44 -3.07364 -0.00502 0.00000 0.08019 0.07997 -2.99368 D45 3.12707 0.00993 0.00000 0.12378 0.12429 -3.03183 D46 -0.05939 0.00180 0.00000 0.08217 0.08214 0.02275 D47 1.85581 0.01817 0.00000 0.08900 0.08955 1.94535 D48 2.91047 0.00696 0.00000 -0.00375 -0.00375 2.90672 D49 -0.37924 0.01022 0.00000 -0.00034 -0.00034 -0.37958 D50 -0.09886 0.00066 0.00000 -0.00472 -0.00481 -0.10367 D51 2.89461 0.00393 0.00000 -0.00131 -0.00140 2.89321 D52 1.40132 -0.00084 0.00000 -0.05377 -0.05368 1.34763 D53 -1.88840 0.00242 0.00000 -0.05036 -0.05027 -1.93867 D54 -0.08376 -0.00530 0.00000 -0.09441 -0.09480 -0.17855 D55 3.08164 -0.00673 0.00000 -0.05756 -0.05790 3.02374 D56 3.10476 0.00336 0.00000 -0.05085 -0.05073 3.05403 D57 -0.01303 0.00192 0.00000 -0.01401 -0.01383 -0.02686 D58 0.93025 0.00832 0.00000 0.01657 0.01607 0.94632 D59 -2.18754 0.00688 0.00000 0.05341 0.05297 -2.13457 D60 -1.69798 0.00594 0.00000 0.03609 0.03488 -1.66310 D61 -1.10925 0.01252 0.00000 0.06083 0.05915 -1.05010 D62 2.45334 0.00157 0.00000 0.02507 0.02461 2.47794 D63 3.04206 0.00815 0.00000 0.04981 0.04888 3.09094 D64 0.66418 -0.00775 0.00000 -0.01345 -0.01355 0.65063 D65 -1.05147 0.00316 0.00000 -0.05322 -0.05298 -1.10446 D66 0.78389 -0.01378 0.00000 -0.05979 -0.05855 0.72534 D67 -0.93176 -0.00288 0.00000 -0.09957 -0.09798 -1.02974 D68 0.09964 -0.00994 0.00000 -0.03678 -0.03636 0.06328 D69 -1.61601 0.00097 0.00000 -0.07655 -0.07580 -1.69181 D70 -0.60829 0.00973 0.00000 -0.01146 -0.01121 -0.61950 D71 0.90466 0.00103 0.00000 0.05773 0.05768 0.96235 D72 0.03752 -0.00479 0.00000 0.00846 0.00848 0.04600 D73 -2.28605 0.00086 0.00000 0.02464 0.02501 -2.26104 D74 2.26244 -0.00791 0.00000 0.03161 0.03177 2.29420 Item Value Threshold Converged? Maximum Force 0.057710 0.000450 NO RMS Force 0.011462 0.000300 NO Maximum Displacement 0.211783 0.001800 NO RMS Displacement 0.044012 0.001200 NO Predicted change in Energy=-2.506434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018114 0.113378 -0.152332 2 6 0 0.207793 -0.337145 0.299795 3 6 0 1.180778 0.623017 0.887464 4 6 0 0.861651 2.049449 0.762197 5 6 0 -0.323764 2.408984 0.016110 6 6 0 -1.278985 1.488959 -0.332452 7 1 0 -1.787659 -0.600355 -0.440893 8 1 0 0.350268 -1.391546 0.525971 9 1 0 -0.465052 3.469737 -0.186375 10 1 0 -2.212131 1.793542 -0.796818 11 8 0 0.983150 1.248071 -1.293228 12 16 0 1.459177 -0.162513 -1.315609 13 8 0 2.718077 -0.681950 -0.804753 14 6 0 1.709625 3.024948 1.189856 15 1 0 1.568945 4.061767 0.903594 16 1 0 2.484715 2.867364 1.930257 17 6 0 2.379719 0.194231 1.350399 18 1 0 2.981854 0.794433 2.024867 19 1 0 2.676115 -0.844791 1.335797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382113 0.000000 3 C 2.485163 1.487940 0.000000 4 C 2.849255 2.517375 1.467052 0.000000 5 C 2.404226 2.811451 2.492505 1.446070 0.000000 6 C 1.411637 2.438217 2.878973 2.468751 1.371274 7 H 1.088523 2.144697 3.474592 3.935446 3.377568 8 H 2.144146 1.087757 2.208821 3.486798 3.893367 9 H 3.401791 3.896336 3.459147 2.162671 1.089109 10 H 2.159627 3.405645 3.964689 3.456031 2.146055 11 O 2.567924 2.377354 2.277097 2.209466 2.184058 12 S 2.750691 2.050851 2.355440 3.093071 3.400728 13 O 3.875220 2.764136 2.632457 3.655433 4.413671 14 C 4.209426 3.788321 2.477981 1.361451 2.427295 15 H 4.837110 4.644108 3.460626 2.137681 2.664895 16 H 4.918478 4.255779 2.797277 2.160483 3.429522 17 C 3.716182 2.470504 1.354853 2.468267 3.740892 18 H 4.604756 3.457131 2.137041 2.768512 4.191537 19 H 4.096334 2.724632 2.142778 3.463802 4.618214 6 7 8 9 10 6 C 0.000000 7 H 2.153077 0.000000 8 H 3.418869 2.476195 0.000000 9 H 2.146464 4.287157 4.980387 0.000000 10 H 1.085894 2.457153 4.296562 2.496909 0.000000 11 O 2.469488 3.438101 3.267660 2.873710 3.279296 12 S 3.345368 3.390985 2.476210 4.262754 4.192111 13 O 4.573010 4.521141 2.807289 5.267942 5.516799 14 C 3.688967 5.294635 4.668406 2.611718 4.565458 15 H 4.032104 5.899985 5.600571 2.382368 4.725757 16 H 4.602749 5.991712 4.966508 3.680232 5.536280 17 C 4.230180 4.605120 2.704264 4.602535 5.315394 18 H 4.918747 5.547401 3.735028 4.891626 5.994798 19 H 4.885925 4.810578 2.522761 5.549693 5.950109 11 12 13 14 15 11 O 0.000000 12 S 1.488910 0.000000 13 O 2.640751 1.454517 0.000000 14 C 3.138593 4.062018 4.328572 0.000000 15 H 3.617467 4.772992 5.171248 1.084772 0.000000 16 H 3.907386 4.557141 4.486911 1.083416 1.821886 17 C 3.170134 2.842932 2.350927 2.913376 3.976785 18 H 3.900046 3.793820 3.202504 2.700187 3.732162 19 H 3.762709 2.996063 2.147145 3.991276 5.048459 16 17 18 19 16 H 0.000000 17 C 2.737316 0.000000 18 H 2.133809 1.085226 0.000000 19 H 3.764321 1.080570 1.804258 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 -0.631704 -1.723938 0.917312 2 6 0 0.328508 -0.751165 1.122116 3 6 0 0.031738 0.667375 0.785016 4 6 0 -1.210138 0.927258 0.048506 5 6 0 -2.001872 -0.213272 -0.355806 6 6 0 -1.786078 -1.471429 0.145057 7 1 0 -0.476718 -2.730946 1.300450 8 1 0 1.156412 -0.938584 1.802312 9 1 0 -2.839945 -0.009445 -1.020823 10 1 0 -2.457128 -2.293132 -0.086595 11 8 0 -0.003464 -0.429953 -1.209928 12 16 0 1.358053 -0.649273 -0.648659 13 8 0 2.375313 0.352839 -0.371942 14 6 0 -1.552466 2.171888 -0.384228 15 1 0 -2.350583 2.320648 -1.103679 16 1 0 -1.158203 3.087103 0.040894 17 6 0 0.956543 1.634832 0.995700 18 1 0 0.688860 2.685930 1.031125 19 1 0 1.926474 1.434401 1.427781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5468235 1.1937390 0.9086977 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 749.9950966103 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.96D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999449 0.011551 0.001481 -0.031071 Ang= 3.80 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.078306345 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0056 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 -0.025659090 0.005305370 0.009725644 2 6 0.001198234 -0.016174403 0.018936709 3 6 0.005162115 -0.008497001 0.060373474 4 6 0.011238113 0.026980108 0.023656917 5 6 -0.001290419 0.004228130 0.009736839 6 6 -0.012361659 -0.009960041 0.005777972 7 1 0.001754388 -0.000549728 0.001627848 8 1 -0.004570968 0.001144228 0.005782966 9 1 -0.000844819 -0.001818120 -0.001120697 10 1 0.000986123 0.001136532 0.000590034 11 8 0.052993050 0.029362095 -0.083894159 12 16 -0.030383060 -0.032542470 -0.072513821 13 8 0.039476974 0.000371629 -0.009651704 14 6 -0.016473367 0.003701669 0.008813569 15 1 -0.004671112 0.000405800 0.000759211 16 1 0.005221521 -0.004586729 -0.006941987 17 6 -0.022424310 -0.004755089 0.038089239 18 1 0.006310726 0.007812697 -0.013018172 19 1 -0.005662441 -0.001564675 0.003270119 ------------------------------------------------------------------- Cartesian Forces: Max 0.083894159 RMS 0.022712583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047844022 RMS 0.009341667 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 --- 0.00258 0.00419 0.00750 0.01005 0.01217 Eigenvalues --- 0.01333 0.01493 0.01619 0.01727 0.01835 Eigenvalues --- 0.01847 0.02135 0.02172 0.02386 0.02754 Eigenvalues --- 0.03510 0.04724 0.05061 0.05096 0.05245 Eigenvalues --- 0.06329 0.07110 0.07652 0.08374 0.10365 Eigenvalues --- 0.10956 0.11254 0.11923 0.12386 0.12576 Eigenvalues --- 0.13499 0.14903 0.16173 0.22253 0.25266 Eigenvalues --- 0.27902 0.33707 0.34925 0.35131 0.35234 Eigenvalues --- 0.35686 0.36068 0.36512 0.36728 0.37354 Eigenvalues --- 0.44099 0.48477 0.48855 0.50877 0.52258 Eigenvalues --- 0.70201 Eigenvectors required to have negative eigenvalues: D43 D45 R15 D54 R6 1 -0.29188 -0.28109 0.27173 0.23490 0.21963 D44 D46 D1 D53 D28 1 -0.21304 -0.20225 -0.19842 0.18473 0.17746 RFO step: Lambda0=2.965403330D-03 Lambda=-6.93997096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.191 Iteration 1 RMS(Cart)= 0.05099990 RMS(Int)= 0.00174601 Iteration 2 RMS(Cart)= 0.00207144 RMS(Int)= 0.00070296 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00070296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61182 0.01614 0.00000 -0.01984 -0.01969 2.59213 R2 2.66761 -0.00177 0.00000 0.01484 0.01475 2.68235 R3 2.05701 -0.00131 0.00000 -0.00077 -0.00077 2.05624 R4 2.81180 0.01267 0.00000 -0.01366 -0.01425 2.79755 R5 2.05556 -0.00051 0.00000 -0.00114 -0.00114 2.05442 R6 3.87555 0.04784 0.00000 0.17258 0.17301 4.04856 R7 2.77233 0.00866 0.00000 0.00714 0.00766 2.77998 R8 4.30309 0.04241 0.00000 -0.01283 -0.01281 4.29028 R9 2.56030 -0.00850 0.00000 -0.00396 -0.00426 2.55604 R10 2.73268 -0.00463 0.00000 0.00505 0.00530 2.73797 R11 4.17529 0.03356 0.00000 0.00048 0.00040 4.17568 R12 2.57277 -0.00944 0.00000 -0.00454 -0.00454 2.56823 R13 2.59133 0.01315 0.00000 -0.01472 -0.01497 2.57636 R14 2.05812 -0.00145 0.00000 -0.00035 -0.00035 2.05777 R15 4.12727 0.02674 0.00000 0.18016 0.17956 4.30683 R16 2.05204 -0.00078 0.00000 -0.00011 -0.00011 2.05194 R17 2.81363 0.02244 0.00000 -0.01160 -0.01153 2.80210 R18 2.74864 0.02937 0.00000 0.00381 0.00411 2.75275 R19 4.44261 0.02814 0.00000 0.03879 0.03898 4.48159 R20 2.04992 0.00079 0.00000 -0.00023 -0.00023 2.04970 R21 2.04736 -0.00034 0.00000 -0.00020 -0.00020 2.04716 R22 2.05078 -0.00027 0.00000 0.00030 0.00030 2.05108 R23 2.04198 -0.00009 0.00000 0.00048 0.00048 2.04246 A1 2.12151 -0.00339 0.00000 -0.00370 -0.00480 2.11671 A2 2.09445 -0.00021 0.00000 0.00356 0.00373 2.09818 A3 2.06516 0.00358 0.00000 0.00266 0.00282 2.06798 A4 2.09308 -0.00179 0.00000 0.01956 0.01793 2.11102 A5 2.09459 -0.00142 0.00000 0.00932 0.00700 2.10159 A6 1.82946 0.00165 0.00000 -0.04001 -0.03935 1.79011 A7 2.04624 0.00055 0.00000 0.00361 0.00208 2.04832 A8 1.42745 0.00335 0.00000 -0.01534 -0.01535 1.41210 A9 1.73797 0.00307 0.00000 -0.03932 -0.03937 1.69860 A10 2.03920 0.00142 0.00000 0.00508 0.00409 2.04328 A11 1.30999 0.00510 0.00000 0.02645 0.02634 1.33634 A12 2.10527 -0.00239 0.00000 -0.00135 -0.00186 2.10341 A13 2.12868 0.00110 0.00000 0.00150 0.00232 2.13100 A14 2.08391 -0.00318 0.00000 0.00248 0.00237 2.08628 A15 2.05344 -0.00406 0.00000 -0.00422 -0.00662 2.04681 A16 2.13455 0.00510 0.00000 0.00906 0.00899 2.14354 A17 2.08805 -0.00047 0.00000 -0.00359 -0.00117 2.08688 A18 2.11513 -0.00472 0.00000 -0.06356 -0.06337 2.05176 A19 2.13574 0.00610 0.00000 0.01718 0.01385 2.14959 A20 2.03133 -0.00570 0.00000 -0.00972 -0.00730 2.02403 A21 2.11278 -0.00094 0.00000 -0.00481 -0.00443 2.10835 A22 1.47849 0.00973 0.00000 -0.03170 -0.03080 1.44769 A23 2.07587 -0.00845 0.00000 0.07228 0.07222 2.14809 A24 2.08590 0.00013 0.00000 0.00584 0.00418 2.09008 A25 2.07910 0.00145 0.00000 -0.00280 -0.00260 2.07650 A26 2.11662 -0.00152 0.00000 -0.00024 -0.00003 2.11658 A27 1.18502 -0.01182 0.00000 -0.02405 -0.02493 1.16009 A28 1.29386 0.00381 0.00000 0.04015 0.04098 1.33484 A29 1.95539 0.00012 0.00000 0.04232 0.04330 1.99870 A30 2.35167 -0.01094 0.00000 0.00824 0.00822 2.35989 A31 1.44421 0.00114 0.00000 -0.03147 -0.03215 1.41206 A32 1.79370 -0.00862 0.00000 -0.03019 -0.03086 1.76283 A33 2.22657 -0.01340 0.00000 -0.02549 -0.02696 2.19961 A34 1.63515 0.00057 0.00000 0.02188 0.02252 1.65766 A35 2.11902 -0.00272 0.00000 -0.00226 -0.00233 2.11669 A36 2.16041 -0.00099 0.00000 -0.00035 -0.00042 2.15999 A37 1.99560 0.00403 0.00000 0.00528 0.00521 2.00081 A38 1.50283 0.00727 0.00000 -0.00320 -0.00359 1.49924 A39 2.12742 -0.00387 0.00000 0.00069 0.00079 2.12821 A40 2.14412 0.00184 0.00000 -0.00017 -0.00037 2.14375 A41 2.34063 -0.01104 0.00000 -0.01084 -0.01063 2.33000 A42 1.14809 0.00137 0.00000 0.00050 0.00056 1.14865 A43 1.96926 0.00299 0.00000 0.00428 0.00425 1.97351 D1 0.23275 0.00525 0.00000 -0.09704 -0.09738 0.13537 D2 3.03326 -0.00354 0.00000 0.01243 0.01269 3.04596 D3 -1.31984 0.00080 0.00000 -0.06105 -0.06044 -1.38029 D4 -2.97906 0.00510 0.00000 -0.05436 -0.05474 -3.03380 D5 -0.17854 -0.00369 0.00000 0.05511 0.05533 -0.12322 D6 1.75154 0.00064 0.00000 -0.01837 -0.01781 1.73373 D7 -0.06299 -0.00055 0.00000 0.00866 0.00891 -0.05408 D8 3.01921 0.00059 0.00000 0.06164 0.06167 3.08087 D9 -3.13551 -0.00026 0.00000 -0.03336 -0.03305 3.11463 D10 -0.05331 0.00089 0.00000 0.01962 0.01971 -0.03360 D11 -0.16337 -0.00674 0.00000 0.06083 0.06103 -0.10234 D12 -1.13814 -0.00873 0.00000 0.03906 0.03915 -1.09898 D13 3.12706 -0.00775 0.00000 0.02218 0.02235 -3.13378 D14 -2.97311 0.00217 0.00000 -0.04666 -0.04662 -3.01973 D15 2.33531 0.00018 0.00000 -0.06843 -0.06850 2.26681 D16 0.31731 0.00116 0.00000 -0.08531 -0.08530 0.23202 D17 1.62424 -0.00293 0.00000 0.00569 0.00586 1.63010 D18 0.64947 -0.00491 0.00000 -0.01608 -0.01602 0.63345 D19 -1.36852 -0.00394 0.00000 -0.03295 -0.03282 -1.40134 D20 0.95338 0.00586 0.00000 0.03618 0.03531 0.98869 D21 -3.11371 -0.00776 0.00000 0.00379 0.00347 -3.11024 D22 -1.12170 0.00700 0.00000 0.01860 0.01833 -1.10337 D23 1.09439 -0.00662 0.00000 -0.01379 -0.01350 1.08088 D24 3.12989 0.00629 0.00000 0.01368 0.01382 -3.13947 D25 -0.93720 -0.00733 0.00000 -0.01871 -0.01801 -0.95522 D26 -0.06073 0.00291 0.00000 0.05507 0.05520 -0.00554 D27 -3.07360 -0.00224 0.00000 0.04415 0.04415 -3.02946 D28 2.92988 0.00361 0.00000 0.09402 0.09415 3.02403 D29 -0.08299 -0.00154 0.00000 0.08309 0.08310 0.00011 D30 1.67314 -0.00385 0.00000 -0.03338 -0.03290 1.64024 D31 -1.02967 0.00449 0.00000 -0.02305 -0.02263 -1.05230 D32 -2.56713 -0.00403 0.00000 -0.02183 -0.02171 -2.58884 D33 1.01325 0.00431 0.00000 -0.01150 -0.01144 1.00181 D34 0.98613 0.00609 0.00000 0.05268 0.05236 1.03849 D35 -2.83272 -0.00480 0.00000 0.03558 0.03535 -2.79737 D36 -0.02206 -0.00064 0.00000 0.05454 0.05436 0.03230 D37 -1.99887 0.00503 0.00000 0.01173 0.01157 -1.98730 D38 0.46547 -0.00587 0.00000 -0.00537 -0.00544 0.46003 D39 -3.00705 -0.00170 0.00000 0.01359 0.01357 -2.99349 D40 -0.57427 0.00272 0.00000 0.01789 0.01794 -0.55632 D41 1.89007 -0.00817 0.00000 0.00078 0.00093 1.89100 D42 -1.58245 -0.00401 0.00000 0.01974 0.01994 -1.56251 D43 0.23492 0.00313 0.00000 -0.14823 -0.14831 0.08661 D44 -2.99368 -0.00402 0.00000 -0.11414 -0.11393 -3.10760 D45 -3.03183 0.00858 0.00000 -0.13664 -0.13684 3.11452 D46 0.02275 0.00143 0.00000 -0.10254 -0.10245 -0.07970 D47 1.94535 0.01450 0.00000 -0.00423 -0.00204 1.94331 D48 2.90672 0.00600 0.00000 0.03830 0.03822 2.94494 D49 -0.37958 0.00914 0.00000 0.06226 0.06218 -0.31740 D50 -0.10367 0.00100 0.00000 0.02719 0.02729 -0.07638 D51 2.89321 0.00414 0.00000 0.05114 0.05125 2.94446 D52 1.34763 -0.00069 0.00000 0.08076 0.08072 1.42836 D53 -1.93867 0.00245 0.00000 0.10471 0.10469 -1.83398 D54 -0.17855 -0.00481 0.00000 0.11783 0.11821 -0.06034 D55 3.02374 -0.00609 0.00000 0.06376 0.06430 3.08804 D56 3.05403 0.00287 0.00000 0.08234 0.08230 3.13633 D57 -0.02686 0.00159 0.00000 0.02828 0.02839 0.00153 D58 0.94632 0.00691 0.00000 0.01771 0.01701 0.96333 D59 -2.13457 0.00563 0.00000 -0.03635 -0.03690 -2.17147 D60 -1.66310 0.00407 0.00000 -0.02305 -0.02384 -1.68694 D61 -1.05010 0.00970 0.00000 0.00621 0.00559 -1.04450 D62 2.47794 0.00143 0.00000 -0.01622 -0.01716 2.46078 D63 3.09094 0.00706 0.00000 0.01304 0.01227 3.10321 D64 0.65063 -0.00710 0.00000 -0.01862 -0.01810 0.63253 D65 -1.10446 0.00310 0.00000 0.04371 0.04331 -1.06115 D66 0.72534 -0.01131 0.00000 -0.01123 -0.01111 0.71423 D67 -1.02974 -0.00111 0.00000 0.05110 0.05030 -0.97945 D68 0.06328 -0.00851 0.00000 -0.03222 -0.03115 0.03213 D69 -1.69181 0.00168 0.00000 0.03011 0.03026 -1.66155 D70 -0.61950 0.00916 0.00000 0.02713 0.02646 -0.59304 D71 0.96235 0.00082 0.00000 -0.04256 -0.04233 0.92001 D72 0.04600 -0.00450 0.00000 -0.00851 -0.00836 0.03764 D73 -2.26104 0.00131 0.00000 0.00291 0.00293 -2.25811 D74 2.29420 -0.00753 0.00000 -0.00692 -0.00677 2.28743 Item Value Threshold Converged? Maximum Force 0.047844 0.000450 NO RMS Force 0.009342 0.000300 NO Maximum Displacement 0.294936 0.001800 NO RMS Displacement 0.051072 0.001200 NO Predicted change in Energy=-1.166782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006953 0.108000 -0.184972 2 6 0 0.187746 -0.330233 0.327073 3 6 0 1.168299 0.622707 0.894523 4 6 0 0.862591 2.055673 0.762994 5 6 0 -0.366625 2.412735 0.084195 6 6 0 -1.279071 1.492532 -0.339360 7 1 0 -1.760403 -0.608037 -0.506842 8 1 0 0.348108 -1.387638 0.522217 9 1 0 -0.555692 3.478989 -0.030301 10 1 0 -2.213546 1.796634 -0.801230 11 8 0 1.030341 1.243143 -1.285011 12 16 0 1.505680 -0.159746 -1.353370 13 8 0 2.745930 -0.672713 -0.787163 14 6 0 1.736209 3.031479 1.125782 15 1 0 1.566409 4.068176 0.855784 16 1 0 2.581006 2.868805 1.784130 17 6 0 2.347589 0.181839 1.388923 18 1 0 2.939261 0.775916 2.078165 19 1 0 2.639283 -0.858678 1.368313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371694 0.000000 3 C 2.482329 1.480398 0.000000 4 C 2.861339 2.517536 1.471104 0.000000 5 C 2.407129 2.808948 2.493356 1.448873 0.000000 6 C 1.419441 2.432726 2.875532 2.473667 1.363352 7 H 1.088116 2.137258 3.472153 3.948155 3.378906 8 H 2.138513 1.087154 2.202911 3.489851 3.891727 9 H 3.404574 3.897510 3.462050 2.160248 1.088923 10 H 2.164977 3.400416 3.961131 3.460711 2.138849 11 O 2.578605 2.405055 2.270318 2.209676 2.279076 12 S 2.783913 2.142406 2.403973 3.130598 3.491386 13 O 3.880242 2.811249 2.644825 3.659787 4.468473 14 C 4.217788 3.786394 2.485595 1.359051 2.426862 15 H 4.836151 4.639638 3.468608 2.134042 2.659408 16 H 4.936887 4.252593 2.798588 2.157974 3.433119 17 C 3.706150 2.460623 1.352598 2.471489 3.747822 18 H 4.597880 3.443940 2.135599 2.771283 4.193325 19 H 4.079484 2.715413 2.140741 3.466480 4.624562 6 7 8 9 10 6 C 0.000000 7 H 2.161509 0.000000 8 H 3.418392 2.472358 0.000000 9 H 2.136541 4.287447 4.980581 0.000000 10 H 1.085838 2.464639 4.295715 2.484578 0.000000 11 O 2.507955 3.438119 3.263820 3.014765 3.326139 12 S 3.393093 3.403656 2.522998 4.386361 4.238505 13 O 4.592325 4.515507 2.824030 5.358187 5.540241 14 C 3.688755 5.304510 4.671157 2.605686 4.564951 15 H 4.019834 5.898423 5.600128 2.373941 4.711014 16 H 4.615575 6.015381 4.969464 3.674691 5.551699 17 C 4.225819 4.592758 2.685584 4.616756 5.311147 18 H 4.914498 5.539352 3.716990 4.895602 5.990342 19 H 4.878302 4.789181 2.499032 5.565908 5.942015 11 12 13 14 15 11 O 0.000000 12 S 1.482807 0.000000 13 O 2.619466 1.456690 0.000000 14 C 3.083556 4.047624 4.289514 0.000000 15 H 3.584855 4.770679 5.154277 1.084653 0.000000 16 H 3.803546 4.491365 4.379623 1.083312 1.824753 17 C 3.164084 2.888886 2.371557 2.926342 3.999762 18 H 3.895282 3.834847 3.216520 2.727990 3.770665 19 H 3.747862 3.030036 2.166110 4.000960 5.068296 16 17 18 19 16 H 0.000000 17 C 2.725887 0.000000 18 H 2.143593 1.085384 0.000000 19 H 3.751057 1.080826 1.807145 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 -0.657217 -1.738737 0.875350 2 6 0 0.272104 -0.767958 1.150107 3 6 0 0.017620 0.649076 0.805388 4 6 0 -1.205603 0.943370 0.042981 5 6 0 -2.052735 -0.177304 -0.311549 6 6 0 -1.817799 -1.452411 0.109922 7 1 0 -0.503074 -2.758362 1.222626 8 1 0 1.109484 -0.978886 1.810567 9 1 0 -2.935061 0.060545 -0.903733 10 1 0 -2.500083 -2.261262 -0.133579 11 8 0 0.029672 -0.390735 -1.212777 12 16 0 1.385982 -0.658625 -0.676701 13 8 0 2.385136 0.344297 -0.333506 14 6 0 -1.490273 2.179748 -0.444207 15 1 0 -2.298775 2.334268 -1.150549 16 1 0 -1.019059 3.089077 -0.091156 17 6 0 0.943975 1.597878 1.072152 18 1 0 0.687117 2.650827 1.130274 19 1 0 1.904831 1.371336 1.512173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5372867 1.1723250 0.9036041 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 746.4088167796 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 4.61D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.006192 0.006484 0.006031 Ang= -1.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.090540151 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0056 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 -0.022545877 0.002168897 0.009261816 2 6 0.000961660 -0.015205595 0.017830073 3 6 0.001456343 -0.007886278 0.056389072 4 6 0.005982610 0.023062961 0.020495601 5 6 -0.001748656 0.007502268 0.009309906 6 6 -0.011875312 -0.007532429 0.006189286 7 1 0.001493843 -0.000617813 0.001376858 8 1 -0.004387004 0.000789657 0.005413600 9 1 -0.000645783 -0.001513619 -0.002279662 10 1 0.000974598 0.001178776 0.000344243 11 8 0.053785606 0.023436940 -0.078145656 12 16 -0.026303267 -0.027401564 -0.067966462 13 8 0.035539197 0.001211252 -0.009353438 14 6 -0.013749801 0.003725956 0.010079057 15 1 -0.004052418 0.000293933 0.001053602 16 1 0.004205084 -0.003970271 -0.006837301 17 6 -0.020091461 -0.004849503 0.036209663 18 1 0.006704378 0.007416688 -0.012526474 19 1 -0.005703740 -0.001810257 0.003156216 ------------------------------------------------------------------- Cartesian Forces: Max 0.078145656 RMS 0.021040124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045562446 RMS 0.008625348 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00103 0.00509 0.00768 0.01022 0.01218 Eigenvalues --- 0.01339 0.01505 0.01619 0.01729 0.01834 Eigenvalues --- 0.01900 0.02143 0.02160 0.02388 0.02760 Eigenvalues --- 0.03527 0.04660 0.05094 0.05108 0.05252 Eigenvalues --- 0.06103 0.06612 0.07633 0.08369 0.10309 Eigenvalues --- 0.10953 0.11231 0.11951 0.12405 0.12597 Eigenvalues --- 0.13539 0.14932 0.16287 0.22295 0.25329 Eigenvalues --- 0.27838 0.33708 0.34925 0.35132 0.35237 Eigenvalues --- 0.35688 0.36068 0.36512 0.36728 0.37358 Eigenvalues --- 0.44121 0.48512 0.48943 0.50745 0.52267 Eigenvalues --- 0.70124 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 0.32631 0.30221 -0.28022 -0.24692 0.23762 D1 D44 D53 D46 D16 1 -0.21875 -0.19672 0.16771 -0.16342 -0.16259 RFO step: Lambda0=7.876368714D-03 Lambda=-6.67935648D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.04898327 RMS(Int)= 0.00167298 Iteration 2 RMS(Cart)= 0.00195475 RMS(Int)= 0.00088306 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00088305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59213 0.01380 0.00000 0.02311 0.02313 2.61526 R2 2.68235 0.00090 0.00000 -0.02242 -0.02229 2.66006 R3 2.05624 -0.00103 0.00000 -0.00106 -0.00106 2.05519 R4 2.79755 0.01070 0.00000 0.01034 0.00991 2.80746 R5 2.05442 -0.00044 0.00000 -0.00037 -0.00037 2.05405 R6 4.04856 0.04556 0.00000 -0.01221 -0.01268 4.03588 R7 2.77998 0.00798 0.00000 -0.00362 -0.00248 2.77751 R8 4.29028 0.03986 0.00000 0.17238 0.17175 4.46203 R9 2.55604 -0.00629 0.00000 -0.00517 -0.00490 2.55113 R10 2.73797 -0.00436 0.00000 -0.00740 -0.00743 2.73054 R11 4.17568 0.03152 0.00000 0.13446 0.13516 4.31084 R12 2.56823 -0.00756 0.00000 -0.00463 -0.00463 2.56360 R13 2.57636 0.01140 0.00000 0.01821 0.01830 2.59467 R14 2.05777 -0.00113 0.00000 -0.00121 -0.00121 2.05656 R15 4.30683 0.02648 0.00000 -0.06377 -0.06424 4.24259 R16 2.05194 -0.00066 0.00000 -0.00084 -0.00084 2.05109 R17 2.80210 0.01881 0.00000 0.02067 0.02022 2.82232 R18 2.75275 0.02611 0.00000 0.01871 0.01846 2.77120 R19 4.48159 0.02626 0.00000 0.06800 0.06853 4.55012 R20 2.04970 0.00065 0.00000 0.00050 0.00050 2.05020 R21 2.04716 -0.00028 0.00000 0.00034 0.00034 2.04750 R22 2.05108 -0.00024 0.00000 -0.00015 -0.00015 2.05093 R23 2.04246 0.00014 0.00000 0.00049 0.00049 2.04296 A1 2.11671 -0.00304 0.00000 -0.00123 -0.00255 2.11416 A2 2.09818 -0.00024 0.00000 -0.00694 -0.00677 2.09140 A3 2.06798 0.00328 0.00000 0.00704 0.00721 2.07518 A4 2.11102 -0.00123 0.00000 -0.01254 -0.01597 2.09505 A5 2.10159 -0.00125 0.00000 -0.01100 -0.01381 2.08778 A6 1.79011 0.00131 0.00000 0.03372 0.03414 1.82425 A7 2.04832 0.00082 0.00000 -0.00444 -0.00713 2.04120 A8 1.41210 0.00303 0.00000 0.04118 0.04130 1.45341 A9 1.69860 0.00315 0.00000 0.04820 0.04842 1.74702 A10 2.04328 0.00120 0.00000 0.00142 0.00028 2.04356 A11 1.33634 0.00474 0.00000 -0.01797 -0.01819 1.31814 A12 2.10341 -0.00255 0.00000 -0.00816 -0.00804 2.09537 A13 2.13100 0.00142 0.00000 0.00297 0.00332 2.13432 A14 2.08628 -0.00311 0.00000 -0.01126 -0.01150 2.07478 A15 2.04681 -0.00304 0.00000 -0.00575 -0.00758 2.03924 A16 2.14354 0.00419 0.00000 0.01468 0.01457 2.15811 A17 2.08688 -0.00068 0.00000 -0.00931 -0.00734 2.07954 A18 2.05176 -0.00413 0.00000 0.03581 0.03512 2.08688 A19 2.14959 0.00552 0.00000 0.00130 -0.00373 2.14586 A20 2.02403 -0.00468 0.00000 -0.00215 0.00073 2.02477 A21 2.10835 -0.00112 0.00000 -0.00171 -0.00096 2.10739 A22 1.44769 0.00872 0.00000 0.05460 0.05665 1.50434 A23 2.14809 -0.00744 0.00000 -0.09626 -0.09749 2.05060 A24 2.09008 -0.00021 0.00000 -0.00405 -0.00530 2.08478 A25 2.07650 0.00157 0.00000 0.01040 0.01049 2.08699 A26 2.11658 -0.00136 0.00000 -0.00663 -0.00650 2.11008 A27 1.16009 -0.01045 0.00000 -0.02131 -0.02241 1.13768 A28 1.33484 0.00364 0.00000 -0.01925 -0.01929 1.31555 A29 1.99870 0.00018 0.00000 -0.04343 -0.04254 1.95616 A30 2.35989 -0.00932 0.00000 -0.04323 -0.04452 2.31537 A31 1.41206 0.00131 0.00000 0.03890 0.03883 1.45089 A32 1.76283 -0.00848 0.00000 -0.01431 -0.01388 1.74895 A33 2.19961 -0.01236 0.00000 -0.02349 -0.02403 2.17557 A34 1.65766 0.00143 0.00000 0.01362 0.01292 1.67058 A35 2.11669 -0.00235 0.00000 -0.00372 -0.00372 2.11296 A36 2.15999 -0.00094 0.00000 -0.00431 -0.00431 2.15568 A37 2.00081 0.00355 0.00000 0.00833 0.00833 2.00914 A38 1.49924 0.00580 0.00000 -0.00418 -0.00414 1.49509 A39 2.12821 -0.00305 0.00000 -0.00071 -0.00152 2.12669 A40 2.14375 0.00121 0.00000 -0.00077 -0.00065 2.14310 A41 2.33000 -0.01037 0.00000 -0.03435 -0.03463 2.29537 A42 1.14865 0.00187 0.00000 0.01669 0.01676 1.16541 A43 1.97351 0.00276 0.00000 0.00896 0.00927 1.98279 D1 0.13537 0.00535 0.00000 0.12452 0.12381 0.25918 D2 3.04596 -0.00303 0.00000 -0.01918 -0.01876 3.02719 D3 -1.38029 0.00122 0.00000 0.05841 0.05865 -1.32164 D4 -3.03380 0.00491 0.00000 0.07621 0.07552 -2.95828 D5 -0.12322 -0.00347 0.00000 -0.06749 -0.06705 -0.19027 D6 1.73373 0.00078 0.00000 0.01010 0.01036 1.74409 D7 -0.05408 -0.00023 0.00000 -0.01302 -0.01325 -0.06733 D8 3.08087 0.00037 0.00000 -0.06115 -0.06163 3.01925 D9 3.11463 0.00025 0.00000 0.03469 0.03482 -3.13374 D10 -0.03360 0.00086 0.00000 -0.01344 -0.01356 -0.04716 D11 -0.10234 -0.00643 0.00000 -0.09534 -0.09482 -0.19716 D12 -1.09898 -0.00831 0.00000 -0.08088 -0.08041 -1.17940 D13 -3.13378 -0.00719 0.00000 -0.05789 -0.05741 3.09199 D14 -3.01973 0.00195 0.00000 0.04493 0.04487 -2.97486 D15 2.26681 0.00007 0.00000 0.05939 0.05927 2.32608 D16 0.23202 0.00119 0.00000 0.08238 0.08228 0.31429 D17 1.63010 -0.00306 0.00000 -0.03121 -0.03109 1.59901 D18 0.63345 -0.00494 0.00000 -0.01675 -0.01668 0.61677 D19 -1.40134 -0.00381 0.00000 0.00624 0.00632 -1.39502 D20 0.98869 0.00556 0.00000 -0.00694 -0.00701 0.98168 D21 -3.11024 -0.00640 0.00000 -0.02520 -0.02584 -3.13607 D22 -1.10337 0.00639 0.00000 0.00103 0.00203 -1.10134 D23 1.08088 -0.00556 0.00000 -0.01723 -0.01680 1.06409 D24 -3.13947 0.00573 0.00000 0.00845 0.00888 -3.13059 D25 -0.95522 -0.00622 0.00000 -0.00981 -0.00995 -0.96516 D26 -0.00554 0.00223 0.00000 -0.03629 -0.03577 -0.04131 D27 -3.02946 -0.00235 0.00000 -0.03182 -0.03178 -3.06123 D28 3.02403 0.00273 0.00000 -0.07513 -0.07485 2.94918 D29 0.00011 -0.00185 0.00000 -0.07066 -0.07086 -0.07074 D30 1.64024 -0.00270 0.00000 0.01980 0.01894 1.65917 D31 -1.05230 0.00451 0.00000 0.03852 0.03836 -1.01394 D32 -2.58884 -0.00328 0.00000 0.00086 0.00052 -2.58832 D33 1.00181 0.00393 0.00000 0.01958 0.01995 1.02176 D34 1.03849 0.00565 0.00000 -0.02235 -0.02234 1.01615 D35 -2.79737 -0.00503 0.00000 -0.07253 -0.07257 -2.86994 D36 0.03230 -0.00085 0.00000 -0.04085 -0.04087 -0.00857 D37 -1.98730 0.00488 0.00000 0.01717 0.01732 -1.96998 D38 0.46003 -0.00579 0.00000 -0.03301 -0.03291 0.42712 D39 -2.99349 -0.00161 0.00000 -0.00133 -0.00121 -2.99470 D40 -0.55632 0.00286 0.00000 0.01250 0.01237 -0.54395 D41 1.89100 -0.00782 0.00000 -0.03768 -0.03786 1.85315 D42 -1.56251 -0.00364 0.00000 -0.00600 -0.00616 -1.56867 D43 0.08661 0.00331 0.00000 0.15137 0.15112 0.23773 D44 -3.10760 -0.00292 0.00000 0.09584 0.09528 -3.01233 D45 3.11452 0.00809 0.00000 0.14873 0.14887 -3.01980 D46 -0.07970 0.00186 0.00000 0.09320 0.09302 0.01332 D47 1.94331 0.01302 0.00000 0.05546 0.05712 2.00043 D48 2.94494 0.00523 0.00000 -0.00539 -0.00521 2.93973 D49 -0.31740 0.00818 0.00000 -0.00167 -0.00150 -0.31889 D50 -0.07638 0.00068 0.00000 -0.00110 -0.00116 -0.07754 D51 2.94446 0.00364 0.00000 0.00261 0.00255 2.94702 D52 1.42836 -0.00033 0.00000 -0.06853 -0.06865 1.35970 D53 -1.83398 0.00262 0.00000 -0.06482 -0.06494 -1.89892 D54 -0.06034 -0.00451 0.00000 -0.13017 -0.13018 -0.19053 D55 3.08804 -0.00515 0.00000 -0.08097 -0.08122 3.00683 D56 3.13633 0.00210 0.00000 -0.07204 -0.07182 3.06451 D57 0.00153 0.00146 0.00000 -0.02284 -0.02285 -0.02132 D58 0.96333 0.00570 0.00000 0.00837 0.00829 0.97162 D59 -2.17147 0.00506 0.00000 0.05757 0.05726 -2.11421 D60 -1.68694 0.00410 0.00000 0.04311 0.04100 -1.64593 D61 -1.04450 0.00893 0.00000 0.03613 0.03475 -1.00976 D62 2.46078 0.00141 0.00000 0.03299 0.03175 2.49253 D63 3.10321 0.00624 0.00000 0.02601 0.02549 3.12871 D64 0.63253 -0.00665 0.00000 -0.01890 -0.01880 0.61373 D65 -1.06115 0.00203 0.00000 -0.03059 -0.03003 -1.09118 D66 0.71423 -0.01095 0.00000 -0.04016 -0.03943 0.67481 D67 -0.97945 -0.00226 0.00000 -0.05185 -0.05065 -1.03010 D68 0.03213 -0.00735 0.00000 -0.00933 -0.00956 0.02257 D69 -1.66155 0.00133 0.00000 -0.02102 -0.02078 -1.68233 D70 -0.59304 0.00797 0.00000 0.02056 0.02055 -0.57249 D71 0.92001 0.00164 0.00000 0.05517 0.05500 0.97501 D72 0.03764 -0.00412 0.00000 -0.01513 -0.01515 0.02249 D73 -2.25811 0.00140 0.00000 0.01661 0.01579 -2.24232 D74 2.28743 -0.00722 0.00000 -0.02098 -0.02082 2.26661 Item Value Threshold Converged? Maximum Force 0.045562 0.000450 NO RMS Force 0.008625 0.000300 NO Maximum Displacement 0.279823 0.001800 NO RMS Displacement 0.049004 0.001200 NO Predicted change in Energy=-2.214965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025261 0.111570 -0.137270 2 6 0 0.207738 -0.335557 0.304397 3 6 0 1.173833 0.620017 0.904962 4 6 0 0.870370 2.051844 0.770512 5 6 0 -0.314174 2.399986 0.019844 6 6 0 -1.278975 1.484056 -0.319958 7 1 0 -1.792887 -0.606523 -0.416327 8 1 0 0.344968 -1.387904 0.539353 9 1 0 -0.459121 3.460204 -0.178377 10 1 0 -2.212480 1.800442 -0.774430 11 8 0 1.040309 1.262826 -1.363133 12 16 0 1.482075 -0.163357 -1.400775 13 8 0 2.740423 -0.661638 -0.836178 14 6 0 1.702277 3.038978 1.187478 15 1 0 1.530004 4.072452 0.905867 16 1 0 2.507540 2.883373 1.895498 17 6 0 2.353286 0.175114 1.388135 18 1 0 2.968043 0.781267 2.045814 19 1 0 2.638192 -0.867570 1.368437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383936 0.000000 3 C 2.486117 1.485644 0.000000 4 C 2.860445 2.521116 1.469794 0.000000 5 C 2.401495 2.799385 2.483121 1.444939 0.000000 6 C 1.407645 2.431280 2.874588 2.476124 1.373038 7 H 1.087557 2.143681 3.471546 3.945686 3.378748 8 H 2.140974 1.086956 2.202824 3.487313 3.879752 9 H 3.396404 3.884015 3.450627 2.156714 1.088285 10 H 2.160497 3.403500 3.959908 3.457457 2.143336 11 O 2.663589 2.455332 2.361205 2.281200 2.245080 12 S 2.821127 2.135696 2.454611 3.161611 3.437353 13 O 3.907262 2.796736 2.669909 3.666270 4.408728 14 C 4.214753 3.794860 2.492076 1.356600 2.416144 15 H 4.827639 4.641195 3.470759 2.129858 2.642569 16 H 4.929069 4.264059 2.807618 2.153453 3.422545 17 C 3.707490 2.457366 1.350002 2.470347 3.733313 18 H 4.600090 3.449509 2.132307 2.764234 4.183031 19 H 4.080043 2.705979 2.138240 3.464922 4.605658 6 7 8 9 10 6 C 0.000000 7 H 2.154974 0.000000 8 H 3.409364 2.468665 0.000000 9 H 2.144148 4.286470 4.966473 0.000000 10 H 1.085392 2.469368 4.293264 2.486837 0.000000 11 O 2.552692 3.523905 3.336064 2.912114 3.349065 12 S 3.391980 3.448320 2.560591 4.288670 4.230667 13 O 4.585417 4.553045 2.856178 5.259217 5.531446 14 C 3.684835 5.298872 4.675430 2.591261 4.550646 15 H 4.011583 5.889194 5.599476 2.346710 4.689521 16 H 4.604783 6.001465 4.975908 3.665347 5.529905 17 C 4.221876 4.588877 2.682685 4.599502 5.307033 18 H 4.912021 5.536655 3.722264 4.885610 5.985842 19 H 4.870833 4.784139 2.493392 5.542167 5.936260 11 12 13 14 15 11 O 0.000000 12 S 1.493509 0.000000 13 O 2.621379 1.466457 0.000000 14 C 3.177820 4.123408 4.343673 0.000000 15 H 3.644470 4.823378 5.187624 1.084920 0.000000 16 H 3.923980 4.604298 4.481449 1.083492 1.829989 17 C 3.236743 2.941359 2.407820 2.943773 4.012434 18 H 3.945754 3.870322 3.231046 2.726933 3.768201 19 H 3.814877 3.082379 2.216571 4.021169 5.083883 16 17 18 19 16 H 0.000000 17 C 2.759688 0.000000 18 H 2.157199 1.085306 0.000000 19 H 3.790044 1.081087 1.812817 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 -0.609952 -1.726883 0.959812 2 6 0 0.312886 -0.715631 1.162341 3 6 0 -0.030130 0.685948 0.808709 4 6 0 -1.252021 0.897229 0.019636 5 6 0 -1.979777 -0.283719 -0.384819 6 6 0 -1.743638 -1.526101 0.149933 7 1 0 -0.427561 -2.716343 1.372708 8 1 0 1.120679 -0.860307 1.875091 9 1 0 -2.808940 -0.121739 -1.070833 10 1 0 -2.389815 -2.365977 -0.084887 11 8 0 0.079560 -0.436283 -1.265864 12 16 0 1.428571 -0.636496 -0.657050 13 8 0 2.368341 0.443356 -0.338855 14 6 0 -1.642187 2.107773 -0.452292 15 1 0 -2.442113 2.193543 -1.180175 16 1 0 -1.267738 3.048862 -0.067462 17 6 0 0.847621 1.680625 1.059063 18 1 0 0.548846 2.723953 1.049661 19 1 0 1.809479 1.509921 1.522139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5064573 1.1593160 0.9007693 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 742.3724451064 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 5.24D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.012375 0.004379 -0.024125 Ang= 3.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.112840200 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0059 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 -0.014247608 -0.001129033 0.008396337 2 6 -0.002622632 -0.008071719 0.018654834 3 6 0.000254486 -0.008104890 0.043512980 4 6 0.007051858 0.017581672 0.016002887 5 6 -0.005300242 0.003474826 0.008026113 6 6 -0.007630298 -0.001919544 0.004653254 7 1 0.001039988 -0.000487023 0.000773336 8 1 -0.002419790 0.000612933 0.002658768 9 1 -0.001107673 -0.001333954 -0.001880940 10 1 0.000745727 0.000798153 -0.000076979 11 8 0.044224849 0.015954090 -0.065819136 12 16 -0.019835967 -0.021549407 -0.052055341 13 8 0.025049411 0.003948407 -0.010870510 14 6 -0.011557032 0.003739228 0.009144153 15 1 -0.003259126 0.000134034 0.001053617 16 1 0.004272484 -0.003079720 -0.005858970 17 6 -0.015777512 -0.005225904 0.032544522 18 1 0.006133479 0.006091483 -0.011615128 19 1 -0.005014402 -0.001433632 0.002756202 ------------------------------------------------------------------- Cartesian Forces: Max 0.065819136 RMS 0.016877336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036602935 RMS 0.006795489 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00134 0.00511 0.00772 0.01019 0.01221 Eigenvalues --- 0.01343 0.01502 0.01613 0.01725 0.01810 Eigenvalues --- 0.01914 0.02139 0.02164 0.02375 0.02764 Eigenvalues --- 0.03572 0.04838 0.04872 0.05079 0.05235 Eigenvalues --- 0.05749 0.06401 0.07593 0.08342 0.10252 Eigenvalues --- 0.10953 0.11193 0.11926 0.12382 0.12556 Eigenvalues --- 0.13496 0.14874 0.16032 0.22158 0.25195 Eigenvalues --- 0.27803 0.33641 0.34924 0.35127 0.35234 Eigenvalues --- 0.35686 0.36067 0.36510 0.36727 0.37345 Eigenvalues --- 0.43947 0.48397 0.48825 0.50602 0.52249 Eigenvalues --- 0.70098 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 0.33137 0.31127 -0.27566 -0.24474 0.23615 D1 D44 D53 D11 D16 1 -0.21704 -0.18855 0.17038 0.16223 -0.16034 RFO step: Lambda0=8.809268598D-03 Lambda=-5.28535255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.04762609 RMS(Int)= 0.00157123 Iteration 2 RMS(Cart)= 0.00185002 RMS(Int)= 0.00082896 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00082896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61526 0.00823 0.00000 0.01901 0.01904 2.63430 R2 2.66006 0.00201 0.00000 -0.01645 -0.01620 2.64386 R3 2.05519 -0.00061 0.00000 -0.00056 -0.00056 2.05463 R4 2.80746 0.00668 0.00000 0.00857 0.00801 2.81547 R5 2.05405 -0.00032 0.00000 -0.00004 -0.00004 2.05401 R6 4.03588 0.03660 0.00000 -0.02233 -0.02291 4.01297 R7 2.77751 0.00617 0.00000 0.00163 0.00286 2.78037 R8 4.46203 0.03257 0.00000 0.17192 0.17118 4.63321 R9 2.55113 -0.00424 0.00000 -0.00386 -0.00360 2.54753 R10 2.73054 -0.00187 0.00000 0.00020 0.00022 2.73076 R11 4.31084 0.02609 0.00000 0.12701 0.12766 4.43850 R12 2.56360 -0.00456 0.00000 -0.00332 -0.00332 2.56028 R13 2.59467 0.00641 0.00000 0.01322 0.01341 2.60808 R14 2.05656 -0.00081 0.00000 -0.00096 -0.00096 2.05560 R15 4.24259 0.02230 0.00000 -0.07286 -0.07330 4.16928 R16 2.05109 -0.00038 0.00000 -0.00055 -0.00055 2.05054 R17 2.82232 0.01288 0.00000 0.01869 0.01828 2.84060 R18 2.77120 0.01675 0.00000 0.01301 0.01276 2.78396 R19 4.55012 0.02170 0.00000 0.07720 0.07780 4.62792 R20 2.05020 0.00037 0.00000 0.00027 0.00027 2.05047 R21 2.04750 -0.00021 0.00000 0.00025 0.00025 2.04775 R22 2.05093 -0.00016 0.00000 -0.00020 -0.00020 2.05073 R23 2.04296 0.00001 0.00000 0.00013 0.00013 2.04308 A1 2.11416 -0.00221 0.00000 -0.00367 -0.00495 2.10921 A2 2.09140 -0.00010 0.00000 -0.00488 -0.00468 2.08672 A3 2.07518 0.00227 0.00000 0.00555 0.00570 2.08088 A4 2.09505 -0.00068 0.00000 -0.01475 -0.01771 2.07734 A5 2.08778 -0.00130 0.00000 -0.01668 -0.01898 2.06881 A6 1.82425 0.00037 0.00000 0.03020 0.03069 1.85495 A7 2.04120 0.00023 0.00000 -0.01015 -0.01242 2.02878 A8 1.45341 0.00241 0.00000 0.03801 0.03815 1.49156 A9 1.74702 0.00220 0.00000 0.04513 0.04550 1.79252 A10 2.04356 0.00077 0.00000 -0.00332 -0.00445 2.03911 A11 1.31814 0.00361 0.00000 -0.01804 -0.01830 1.29984 A12 2.09537 -0.00179 0.00000 -0.00527 -0.00512 2.09025 A13 2.13432 0.00109 0.00000 0.00369 0.00404 2.13836 A14 2.07478 -0.00253 0.00000 -0.00798 -0.00822 2.06655 A15 2.03924 -0.00255 0.00000 -0.00988 -0.01146 2.02778 A16 2.15811 0.00327 0.00000 0.01213 0.01191 2.17002 A17 2.07954 -0.00031 0.00000 -0.00222 -0.00038 2.07916 A18 2.08688 -0.00318 0.00000 0.03553 0.03486 2.12174 A19 2.14586 0.00363 0.00000 -0.00685 -0.01163 2.13423 A20 2.02477 -0.00319 0.00000 0.00354 0.00615 2.03091 A21 2.10739 -0.00088 0.00000 -0.00177 -0.00091 2.10649 A22 1.50434 0.00677 0.00000 0.05705 0.05922 1.56357 A23 2.05060 -0.00597 0.00000 -0.09644 -0.09776 1.95284 A24 2.08478 -0.00019 0.00000 -0.00780 -0.00890 2.07588 A25 2.08699 0.00115 0.00000 0.00933 0.00942 2.09641 A26 2.11008 -0.00092 0.00000 -0.00375 -0.00366 2.10641 A27 1.13768 -0.00815 0.00000 -0.02024 -0.02140 1.11627 A28 1.31555 0.00283 0.00000 -0.02555 -0.02552 1.29004 A29 1.95616 0.00004 0.00000 -0.04678 -0.04596 1.91020 A30 2.31537 -0.00746 0.00000 -0.04886 -0.05008 2.26529 A31 1.45089 0.00107 0.00000 0.04253 0.04253 1.49342 A32 1.74895 -0.00652 0.00000 -0.00648 -0.00607 1.74288 A33 2.17557 -0.00961 0.00000 -0.01830 -0.01910 2.15648 A34 1.67058 0.00198 0.00000 0.00695 0.00618 1.67676 A35 2.11296 -0.00168 0.00000 -0.00260 -0.00260 2.11036 A36 2.15568 -0.00065 0.00000 -0.00349 -0.00349 2.15220 A37 2.00914 0.00257 0.00000 0.00623 0.00623 2.01537 A38 1.49509 0.00337 0.00000 -0.00762 -0.00755 1.48755 A39 2.12669 -0.00191 0.00000 -0.00096 -0.00166 2.12503 A40 2.14310 0.00048 0.00000 -0.00111 -0.00104 2.14206 A41 2.29537 -0.00893 0.00000 -0.03165 -0.03194 2.26343 A42 1.16541 0.00251 0.00000 0.01659 0.01659 1.18200 A43 1.98279 0.00230 0.00000 0.00900 0.00924 1.99203 D1 0.25918 0.00362 0.00000 0.11631 0.11565 0.37483 D2 3.02719 -0.00164 0.00000 -0.01199 -0.01153 3.01566 D3 -1.32164 0.00073 0.00000 0.05762 0.05789 -1.26375 D4 -2.95828 0.00317 0.00000 0.07008 0.06951 -2.88877 D5 -0.19027 -0.00209 0.00000 -0.05822 -0.05767 -0.24794 D6 1.74409 0.00028 0.00000 0.01139 0.01174 1.75583 D7 -0.06733 -0.00041 0.00000 -0.01208 -0.01200 -0.07933 D8 3.01925 0.00015 0.00000 -0.05781 -0.05791 2.96134 D9 -3.13374 0.00014 0.00000 0.03417 0.03443 -3.09931 D10 -0.04716 0.00070 0.00000 -0.01156 -0.01148 -0.05864 D11 -0.19716 -0.00451 0.00000 -0.08867 -0.08801 -0.28517 D12 -1.17940 -0.00607 0.00000 -0.07131 -0.07098 -1.25038 D13 3.09199 -0.00503 0.00000 -0.05281 -0.05231 3.03968 D14 -2.97486 0.00093 0.00000 0.03763 0.03766 -2.93720 D15 2.32608 -0.00063 0.00000 0.05499 0.05469 2.38077 D16 0.31429 0.00040 0.00000 0.07349 0.07336 0.38765 D17 1.59901 -0.00273 0.00000 -0.03243 -0.03213 1.56688 D18 0.61677 -0.00429 0.00000 -0.01507 -0.01511 0.60166 D19 -1.39502 -0.00325 0.00000 0.00343 0.00356 -1.39146 D20 0.98168 0.00480 0.00000 -0.00786 -0.00804 0.97364 D21 -3.13607 -0.00467 0.00000 -0.02052 -0.02120 3.12592 D22 -1.10134 0.00494 0.00000 -0.00171 -0.00084 -1.10218 D23 1.06409 -0.00453 0.00000 -0.01438 -0.01399 1.05010 D24 -3.13059 0.00446 0.00000 0.00524 0.00563 -3.12497 D25 -0.96516 -0.00501 0.00000 -0.00742 -0.00753 -0.97269 D26 -0.04131 0.00171 0.00000 -0.03392 -0.03352 -0.07483 D27 -3.06123 -0.00223 0.00000 -0.03391 -0.03403 -3.09526 D28 2.94918 0.00199 0.00000 -0.07147 -0.07114 2.87804 D29 -0.07074 -0.00196 0.00000 -0.07146 -0.07165 -0.14240 D30 1.65917 -0.00282 0.00000 0.01469 0.01389 1.67306 D31 -1.01394 0.00320 0.00000 0.03576 0.03556 -0.97838 D32 -2.58832 -0.00308 0.00000 -0.00003 -0.00042 -2.58874 D33 1.02176 0.00294 0.00000 0.02104 0.02124 1.04300 D34 1.01615 0.00506 0.00000 -0.01910 -0.01921 0.99694 D35 -2.86994 -0.00485 0.00000 -0.06729 -0.06738 -2.93732 D36 -0.00857 -0.00063 0.00000 -0.03482 -0.03494 -0.04351 D37 -1.96998 0.00455 0.00000 0.01934 0.01939 -1.95059 D38 0.42712 -0.00536 0.00000 -0.02885 -0.02878 0.39833 D39 -2.99470 -0.00113 0.00000 0.00362 0.00366 -2.99104 D40 -0.54395 0.00288 0.00000 0.01139 0.01137 -0.53258 D41 1.85315 -0.00704 0.00000 -0.03680 -0.03680 1.81635 D42 -1.56867 -0.00281 0.00000 -0.00433 -0.00436 -1.57303 D43 0.23773 0.00231 0.00000 0.14324 0.14273 0.38046 D44 -3.01233 -0.00243 0.00000 0.09004 0.08938 -2.92295 D45 -3.01980 0.00634 0.00000 0.14432 0.14417 -2.87563 D46 0.01332 0.00160 0.00000 0.09112 0.09082 0.10414 D47 2.00043 0.01001 0.00000 0.05622 0.05784 2.05826 D48 2.93973 0.00450 0.00000 -0.00301 -0.00278 2.93695 D49 -0.31889 0.00714 0.00000 -0.00107 -0.00085 -0.31974 D50 -0.07754 0.00060 0.00000 -0.00253 -0.00262 -0.08016 D51 2.94702 0.00325 0.00000 -0.00059 -0.00069 2.94633 D52 1.35970 -0.00010 0.00000 -0.06968 -0.06982 1.28989 D53 -1.89892 0.00254 0.00000 -0.06775 -0.06788 -1.96680 D54 -0.19053 -0.00326 0.00000 -0.12355 -0.12325 -0.31377 D55 3.00683 -0.00390 0.00000 -0.07762 -0.07748 2.92934 D56 3.06451 0.00182 0.00000 -0.06821 -0.06801 2.99649 D57 -0.02132 0.00118 0.00000 -0.02228 -0.02225 -0.04358 D58 0.97162 0.00478 0.00000 0.01039 0.01039 0.98201 D59 -2.11421 0.00415 0.00000 0.05632 0.05615 -2.05806 D60 -1.64593 0.00270 0.00000 0.03619 0.03414 -1.61179 D61 -1.00976 0.00696 0.00000 0.02876 0.02739 -0.98237 D62 2.49253 0.00134 0.00000 0.03013 0.02904 2.52157 D63 3.12871 0.00560 0.00000 0.02270 0.02229 -3.13219 D64 0.61373 -0.00555 0.00000 -0.01652 -0.01634 0.59739 D65 -1.09118 0.00138 0.00000 -0.03814 -0.03753 -1.12871 D66 0.67481 -0.00861 0.00000 -0.03562 -0.03493 0.63988 D67 -1.03010 -0.00169 0.00000 -0.05724 -0.05612 -1.08622 D68 0.02257 -0.00640 0.00000 -0.00796 -0.00810 0.01447 D69 -1.68233 0.00053 0.00000 -0.02958 -0.02930 -1.71163 D70 -0.57249 0.00670 0.00000 0.01911 0.01911 -0.55338 D71 0.97501 0.00196 0.00000 0.06384 0.06355 1.03856 D72 0.02249 -0.00365 0.00000 -0.01598 -0.01585 0.00664 D73 -2.24232 0.00121 0.00000 0.01392 0.01323 -2.22909 D74 2.26661 -0.00625 0.00000 -0.01993 -0.01976 2.24685 Item Value Threshold Converged? Maximum Force 0.036603 0.000450 NO RMS Force 0.006795 0.000300 NO Maximum Displacement 0.274985 0.001800 NO RMS Displacement 0.047772 0.001200 NO Predicted change in Energy=-1.578751D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037722 0.117636 -0.088757 2 6 0 0.225957 -0.337764 0.284068 3 6 0 1.180376 0.615655 0.916392 4 6 0 0.878366 2.048787 0.776173 5 6 0 -0.263594 2.382490 -0.044045 6 6 0 -1.275583 1.479911 -0.300963 7 1 0 -1.818045 -0.600955 -0.327218 8 1 0 0.341843 -1.384117 0.554516 9 1 0 -0.368185 3.428437 -0.323893 10 1 0 -2.208075 1.806343 -0.749674 11 8 0 1.047454 1.285053 -1.438498 12 16 0 1.454441 -0.161985 -1.439153 13 8 0 2.731485 -0.648996 -0.889310 14 6 0 1.667419 3.045417 1.244919 15 1 0 1.496208 4.076255 0.952658 16 1 0 2.429338 2.895709 2.000766 17 6 0 2.360009 0.166549 1.389820 18 1 0 2.995473 0.782927 2.017450 19 1 0 2.638997 -0.877772 1.368597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394013 0.000000 3 C 2.485620 1.489885 0.000000 4 C 2.854618 2.522585 1.471306 0.000000 5 C 2.393916 2.783361 2.475721 1.445056 0.000000 6 C 1.399072 2.429162 2.874130 2.474537 1.380136 7 H 1.087263 2.149625 3.466588 3.938177 3.376010 8 H 2.138285 1.086934 2.198449 3.481640 3.861626 9 H 3.385997 3.860945 3.442106 2.160432 1.087778 10 H 2.158302 3.404457 3.959181 3.451537 2.147292 11 O 2.744562 2.505120 2.451789 2.348754 2.206290 12 S 2.848268 2.123573 2.495681 3.182302 3.372287 13 O 3.928808 2.784125 2.695522 3.672318 4.344523 14 C 4.203377 3.800915 2.499777 1.354842 2.414479 15 H 4.814147 4.641564 3.475172 2.126853 2.638023 16 H 4.909613 4.272855 2.816810 2.149981 3.420019 17 C 3.705828 2.455849 1.348096 2.472782 3.721512 18 H 4.598411 3.454096 2.129527 2.761397 4.174911 19 H 4.078355 2.700106 2.135975 3.466344 4.588017 6 7 8 9 10 6 C 0.000000 7 H 2.150572 0.000000 8 H 3.398613 2.460877 0.000000 9 H 2.149570 4.282302 4.943321 0.000000 10 H 1.085099 2.475010 4.287426 2.489513 0.000000 11 O 2.593927 3.605975 3.405063 2.800085 3.368188 12 S 3.382947 3.484000 2.589632 4.178146 4.214702 13 O 4.575477 4.584374 2.887114 5.152971 5.517920 14 C 3.674481 5.283569 4.674888 2.598376 4.531352 15 H 3.999424 5.873555 5.595243 2.350577 4.666064 16 H 4.585725 5.973812 4.976563 3.676136 5.500658 17 C 4.219146 4.581858 2.678674 4.584732 5.304125 18 H 4.909454 5.530150 3.725320 4.877992 5.981744 19 H 4.865186 4.776782 2.489183 5.518252 5.931749 11 12 13 14 15 11 O 0.000000 12 S 1.503182 0.000000 13 O 2.622615 1.473210 0.000000 14 C 3.268633 4.187723 4.397255 0.000000 15 H 3.702677 4.866743 5.219842 1.085061 0.000000 16 H 4.041330 4.704568 4.583532 1.083623 1.833835 17 C 3.312587 2.988491 2.448988 2.964550 4.027786 18 H 3.998810 3.900736 3.251053 2.734848 3.771947 19 H 3.884662 3.130333 2.271351 4.043596 5.101113 16 17 18 19 16 H 0.000000 17 C 2.797565 0.000000 18 H 2.187380 1.085198 0.000000 19 H 3.831808 1.081153 1.818243 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 -0.564584 -1.703827 1.043177 2 6 0 0.347311 -0.657754 1.175286 3 6 0 -0.077961 0.722448 0.809302 4 6 0 -1.294613 0.847611 -0.008520 5 6 0 -1.895466 -0.389826 -0.451142 6 6 0 -1.667564 -1.590597 0.189938 7 1 0 -0.357840 -2.659025 1.519615 8 1 0 1.121741 -0.736748 1.933865 9 1 0 -2.660250 -0.307436 -1.220283 10 1 0 -2.274365 -2.461851 -0.034002 11 8 0 0.132657 -0.484213 -1.314580 12 16 0 1.464838 -0.610621 -0.629838 13 8 0 2.348386 0.534467 -0.349724 14 6 0 -1.787815 2.022181 -0.469751 15 1 0 -2.573113 2.041525 -1.218277 16 1 0 -1.513448 2.985874 -0.057128 17 6 0 0.749272 1.761276 1.041432 18 1 0 0.410356 2.789366 0.965122 19 1 0 1.709693 1.647125 1.524602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4808240 1.1477098 0.8999760 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 739.1503251121 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 6.14D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.013616 0.004758 -0.023820 Ang= 3.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.128770693 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0060 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 -0.009710582 -0.002021827 0.005640402 2 6 -0.004393093 -0.003206333 0.020830053 3 6 -0.000758367 -0.006691354 0.032787242 4 6 0.008607341 0.012856499 0.012848198 5 6 -0.004873802 0.001607338 0.006886305 6 6 -0.005152316 -0.000270748 0.002312457 7 1 0.000619319 -0.000303940 0.000486650 8 1 -0.000481971 0.000094742 -0.000030518 9 1 -0.001185778 -0.001106115 -0.001064900 10 1 0.000405749 0.000439306 -0.000135192 11 8 0.033982388 0.011680557 -0.053527559 12 16 -0.014632950 -0.018332383 -0.040873754 13 8 0.017694515 0.005511762 -0.010852581 14 6 -0.010552916 0.003175643 0.007778524 15 1 -0.002698547 0.000103334 0.001003793 16 1 0.004281974 -0.002599022 -0.004947566 17 6 -0.012306979 -0.004690417 0.029081568 18 1 0.005488845 0.005001521 -0.010555080 19 1 -0.004332829 -0.001248562 0.002331957 ------------------------------------------------------------------- Cartesian Forces: Max 0.053527559 RMS 0.013584817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029245015 RMS 0.005378801 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00067 0.00516 0.00769 0.01003 0.01221 Eigenvalues --- 0.01340 0.01504 0.01611 0.01722 0.01802 Eigenvalues --- 0.01923 0.02145 0.02160 0.02363 0.02757 Eigenvalues --- 0.03560 0.04750 0.04869 0.05047 0.05196 Eigenvalues --- 0.05669 0.06293 0.07543 0.08326 0.10155 Eigenvalues --- 0.10950 0.11144 0.11861 0.12340 0.12487 Eigenvalues --- 0.13399 0.14764 0.15687 0.22019 0.25006 Eigenvalues --- 0.27747 0.33521 0.34923 0.35121 0.35228 Eigenvalues --- 0.35681 0.36066 0.36507 0.36727 0.37325 Eigenvalues --- 0.43842 0.48282 0.48632 0.50481 0.52224 Eigenvalues --- 0.70079 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 -0.36538 -0.29523 0.28177 0.24997 -0.24751 D1 D53 D44 D11 D55 1 0.21362 -0.17798 0.17648 -0.16337 -0.16024 RFO step: Lambda0=7.688605721D-03 Lambda=-4.03177196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04632508 RMS(Int)= 0.00148669 Iteration 2 RMS(Cart)= 0.00173861 RMS(Int)= 0.00079865 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00079865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 0.00568 0.00000 0.01819 0.01826 2.65256 R2 2.64386 0.00172 0.00000 -0.01338 -0.01296 2.63091 R3 2.05463 -0.00035 0.00000 -0.00034 -0.00034 2.05429 R4 2.81547 0.00414 0.00000 0.00458 0.00401 2.81948 R5 2.05401 -0.00015 0.00000 0.00028 0.00028 2.05428 R6 4.01297 0.02925 0.00000 -0.01460 -0.01505 3.99792 R7 2.78037 0.00384 0.00000 0.00101 0.00245 2.78282 R8 4.63321 0.02610 0.00000 0.17076 0.16984 4.80305 R9 2.54753 -0.00279 0.00000 -0.00208 -0.00182 2.54572 R10 2.73076 -0.00042 0.00000 0.00401 0.00435 2.73511 R11 4.43850 0.02124 0.00000 0.12337 0.12386 4.56237 R12 2.56028 -0.00340 0.00000 -0.00402 -0.00402 2.55626 R13 2.60808 0.00467 0.00000 0.01433 0.01465 2.62273 R14 2.05560 -0.00068 0.00000 -0.00105 -0.00105 2.05455 R15 4.16928 0.01748 0.00000 -0.09438 -0.09490 4.07438 R16 2.05054 -0.00016 0.00000 -0.00021 -0.00021 2.05033 R17 2.84060 0.00939 0.00000 0.01741 0.01672 2.85733 R18 2.78396 0.01059 0.00000 0.00866 0.00840 2.79237 R19 4.62792 0.01821 0.00000 0.08335 0.08390 4.71182 R20 2.05047 0.00025 0.00000 0.00013 0.00013 2.05060 R21 2.04775 -0.00008 0.00000 0.00044 0.00044 2.04819 R22 2.05073 -0.00005 0.00000 -0.00014 -0.00014 2.05059 R23 2.04308 0.00004 0.00000 0.00032 0.00032 2.04340 A1 2.10921 -0.00194 0.00000 -0.00858 -0.00974 2.09947 A2 2.08672 0.00026 0.00000 -0.00123 -0.00094 2.08579 A3 2.08088 0.00164 0.00000 0.00577 0.00601 2.08689 A4 2.07734 -0.00016 0.00000 -0.01547 -0.01792 2.05942 A5 2.06881 -0.00092 0.00000 -0.01487 -0.01610 2.05271 A6 1.85495 -0.00050 0.00000 0.02327 0.02396 1.87890 A7 2.02878 -0.00012 0.00000 -0.01428 -0.01551 2.01326 A8 1.49156 0.00212 0.00000 0.03624 0.03639 1.52795 A9 1.79252 0.00104 0.00000 0.03128 0.03146 1.82399 A10 2.03911 0.00076 0.00000 -0.00459 -0.00578 2.03334 A11 1.29984 0.00266 0.00000 -0.02004 -0.02028 1.27956 A12 2.09025 -0.00122 0.00000 -0.00194 -0.00172 2.08854 A13 2.13836 0.00050 0.00000 0.00100 0.00147 2.13983 A14 2.06655 -0.00196 0.00000 -0.00148 -0.00169 2.06486 A15 2.02778 -0.00208 0.00000 -0.01472 -0.01619 2.01159 A16 2.17002 0.00259 0.00000 0.01315 0.01261 2.18263 A17 2.07916 -0.00016 0.00000 0.00161 0.00367 2.08283 A18 2.12174 -0.00222 0.00000 0.03722 0.03639 2.15813 A19 2.13423 0.00237 0.00000 -0.01444 -0.01925 2.11499 A20 2.03091 -0.00219 0.00000 0.00585 0.00822 2.03914 A21 2.10649 -0.00069 0.00000 0.00028 0.00114 2.10762 A22 1.56357 0.00492 0.00000 0.05609 0.05824 1.62180 A23 1.95284 -0.00462 0.00000 -0.09311 -0.09459 1.85826 A24 2.07588 -0.00013 0.00000 -0.01043 -0.01142 2.06446 A25 2.09641 0.00073 0.00000 0.00864 0.00881 2.10522 A26 2.10641 -0.00054 0.00000 -0.00186 -0.00178 2.10464 A27 1.11627 -0.00640 0.00000 -0.02060 -0.02192 1.09435 A28 1.29004 0.00238 0.00000 -0.02527 -0.02516 1.26488 A29 1.91020 -0.00002 0.00000 -0.04587 -0.04485 1.86535 A30 2.26529 -0.00570 0.00000 -0.04434 -0.04560 2.21970 A31 1.49342 0.00058 0.00000 0.03776 0.03772 1.53114 A32 1.74288 -0.00495 0.00000 -0.00570 -0.00539 1.73750 A33 2.15648 -0.00793 0.00000 -0.01786 -0.01846 2.13801 A34 1.67676 0.00220 0.00000 0.00863 0.00789 1.68465 A35 2.11036 -0.00109 0.00000 -0.00091 -0.00091 2.10945 A36 2.15220 -0.00069 0.00000 -0.00475 -0.00476 2.14744 A37 2.01537 0.00198 0.00000 0.00610 0.00610 2.02147 A38 1.48755 0.00181 0.00000 -0.01234 -0.01227 1.47528 A39 2.12503 -0.00134 0.00000 -0.00180 -0.00264 2.12239 A40 2.14206 0.00014 0.00000 -0.00093 -0.00084 2.14123 A41 2.26343 -0.00759 0.00000 -0.03198 -0.03228 2.23115 A42 1.18200 0.00267 0.00000 0.01865 0.01855 1.20055 A43 1.99203 0.00196 0.00000 0.00975 0.00998 2.00201 D1 0.37483 0.00218 0.00000 0.10423 0.10361 0.47845 D2 3.01566 -0.00045 0.00000 0.00437 0.00432 3.01998 D3 -1.26375 -0.00001 0.00000 0.05280 0.05284 -1.21091 D4 -2.88877 0.00194 0.00000 0.06614 0.06583 -2.82294 D5 -0.24794 -0.00068 0.00000 -0.03372 -0.03346 -0.28141 D6 1.75583 -0.00025 0.00000 0.01470 0.01506 1.77089 D7 -0.07933 -0.00035 0.00000 -0.00562 -0.00527 -0.08460 D8 2.96134 0.00035 0.00000 -0.04661 -0.04629 2.91505 D9 -3.09931 -0.00002 0.00000 0.03283 0.03301 -3.06630 D10 -0.05864 0.00068 0.00000 -0.00817 -0.00800 -0.06665 D11 -0.28517 -0.00290 0.00000 -0.07931 -0.07877 -0.36394 D12 -1.25038 -0.00408 0.00000 -0.05863 -0.05852 -1.30891 D13 3.03968 -0.00321 0.00000 -0.04696 -0.04661 2.99307 D14 -2.93720 -0.00011 0.00000 0.01847 0.01847 -2.91873 D15 2.38077 -0.00129 0.00000 0.03914 0.03872 2.41949 D16 0.38765 -0.00042 0.00000 0.05082 0.05063 0.43828 D17 1.56688 -0.00230 0.00000 -0.03374 -0.03326 1.53361 D18 0.60166 -0.00348 0.00000 -0.01306 -0.01302 0.58865 D19 -1.39146 -0.00262 0.00000 -0.00139 -0.00111 -1.39257 D20 0.97364 0.00446 0.00000 -0.01033 -0.01067 0.96297 D21 3.12592 -0.00360 0.00000 -0.02266 -0.02338 3.10253 D22 -1.10218 0.00405 0.00000 -0.00633 -0.00564 -1.10782 D23 1.05010 -0.00402 0.00000 -0.01866 -0.01835 1.03174 D24 -3.12497 0.00370 0.00000 -0.00004 0.00010 -3.12486 D25 -0.97269 -0.00436 0.00000 -0.01237 -0.01261 -0.98530 D26 -0.07483 0.00116 0.00000 -0.03485 -0.03456 -0.10939 D27 -3.09526 -0.00215 0.00000 -0.03523 -0.03552 -3.13079 D28 2.87804 0.00129 0.00000 -0.06852 -0.06814 2.80990 D29 -0.14240 -0.00201 0.00000 -0.06890 -0.06910 -0.21150 D30 1.67306 -0.00237 0.00000 0.01522 0.01465 1.68771 D31 -0.97838 0.00239 0.00000 0.02768 0.02746 -0.95092 D32 -2.58874 -0.00243 0.00000 0.00373 0.00346 -2.58528 D33 1.04300 0.00233 0.00000 0.01620 0.01627 1.05927 D34 0.99694 0.00432 0.00000 -0.01179 -0.01206 0.98488 D35 -2.93732 -0.00460 0.00000 -0.06317 -0.06329 -3.00061 D36 -0.04351 -0.00047 0.00000 -0.02631 -0.02647 -0.06998 D37 -1.95059 0.00397 0.00000 0.02309 0.02294 -1.92765 D38 0.39833 -0.00495 0.00000 -0.02829 -0.02828 0.37005 D39 -2.99104 -0.00082 0.00000 0.00858 0.00853 -2.98250 D40 -0.53258 0.00267 0.00000 0.01533 0.01526 -0.51731 D41 1.81635 -0.00625 0.00000 -0.03605 -0.03596 1.78038 D42 -1.57303 -0.00212 0.00000 0.00082 0.00086 -1.57217 D43 0.38046 0.00146 0.00000 0.13881 0.13798 0.51845 D44 -2.92295 -0.00213 0.00000 0.08118 0.08040 -2.84255 D45 -2.87563 0.00480 0.00000 0.14009 0.13965 -2.73598 D46 0.10414 0.00121 0.00000 0.08247 0.08207 0.18621 D47 2.05826 0.00761 0.00000 0.05142 0.05332 2.11159 D48 2.93695 0.00395 0.00000 0.00061 0.00092 2.93787 D49 -0.31974 0.00634 0.00000 0.00580 0.00612 -0.31362 D50 -0.08016 0.00067 0.00000 0.00124 0.00117 -0.07899 D51 2.94633 0.00306 0.00000 0.00643 0.00636 2.95269 D52 1.28989 -0.00013 0.00000 -0.07294 -0.07318 1.21671 D53 -1.96680 0.00226 0.00000 -0.06775 -0.06799 -2.03479 D54 -0.31377 -0.00215 0.00000 -0.12133 -0.12072 -0.43450 D55 2.92934 -0.00293 0.00000 -0.08071 -0.08035 2.84899 D56 2.99649 0.00172 0.00000 -0.06168 -0.06143 2.93507 D57 -0.04358 0.00094 0.00000 -0.02107 -0.02106 -0.06463 D58 0.98201 0.00421 0.00000 0.01282 0.01320 0.99521 D59 -2.05806 0.00343 0.00000 0.05344 0.05357 -2.00449 D60 -1.61179 0.00142 0.00000 0.02784 0.02574 -1.58605 D61 -0.98237 0.00496 0.00000 0.01265 0.01124 -0.97113 D62 2.52157 0.00101 0.00000 0.02453 0.02350 2.54507 D63 -3.13219 0.00455 0.00000 0.00934 0.00900 -3.12319 D64 0.59739 -0.00458 0.00000 -0.01487 -0.01468 0.58271 D65 -1.12871 0.00119 0.00000 -0.03247 -0.03185 -1.16056 D66 0.63988 -0.00665 0.00000 -0.02622 -0.02589 0.61399 D67 -1.08622 -0.00088 0.00000 -0.04382 -0.04306 -1.12927 D68 0.01447 -0.00527 0.00000 0.00072 0.00065 0.01512 D69 -1.71163 0.00050 0.00000 -0.01688 -0.01652 -1.72815 D70 -0.55338 0.00586 0.00000 0.02364 0.02357 -0.52980 D71 1.03856 0.00176 0.00000 0.06234 0.06199 1.10055 D72 0.00664 -0.00340 0.00000 -0.01964 -0.01949 -0.01285 D73 -2.22909 0.00083 0.00000 0.01252 0.01171 -2.21738 D74 2.24685 -0.00546 0.00000 -0.02150 -0.02132 2.22552 Item Value Threshold Converged? Maximum Force 0.029245 0.000450 NO RMS Force 0.005379 0.000300 NO Maximum Displacement 0.263260 0.001800 NO RMS Displacement 0.046569 0.001200 NO Predicted change in Energy=-1.138146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047190 0.125300 -0.041974 2 6 0 0.241202 -0.337437 0.268232 3 6 0 1.185357 0.610007 0.929292 4 6 0 0.887436 2.044599 0.781799 5 6 0 -0.209749 2.359132 -0.108198 6 6 0 -1.268142 1.478546 -0.283160 7 1 0 -1.840259 -0.591370 -0.239898 8 1 0 0.345395 -1.378974 0.561640 9 1 0 -0.275200 3.384676 -0.463204 10 1 0 -2.200358 1.816373 -0.723669 11 8 0 1.043088 1.305351 -1.511262 12 16 0 1.424846 -0.157270 -1.475994 13 8 0 2.720399 -0.627008 -0.942736 14 6 0 1.631527 3.049689 1.297518 15 1 0 1.462838 4.078390 0.996142 16 1 0 2.351089 2.903248 2.094716 17 6 0 2.365050 0.157986 1.397028 18 1 0 3.017834 0.785593 1.994922 19 1 0 2.640999 -0.887249 1.372654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403677 0.000000 3 C 2.482452 1.492006 0.000000 4 C 2.846944 2.521005 1.472605 0.000000 5 C 2.386566 2.759808 2.466200 1.447356 0.000000 6 C 1.392216 2.424861 2.871247 2.470034 1.387890 7 H 1.087082 2.157581 3.458998 3.928424 3.373629 8 H 2.136933 1.087080 2.190149 3.473202 3.838008 9 H 3.375935 3.828289 3.430898 2.167386 1.087223 10 H 2.157367 3.403525 3.956092 3.442818 2.153118 11 O 2.814354 2.551151 2.541662 2.414300 2.156071 12 S 2.871798 2.115608 2.536034 3.199166 3.297733 13 O 3.946146 2.774294 2.718648 3.670321 4.266058 14 C 4.185907 3.803296 2.507330 1.352717 2.417272 15 H 4.796337 4.639157 3.480107 2.124462 2.640637 16 H 4.881674 4.276647 2.824199 2.145532 3.421518 17 C 3.703400 2.455678 1.347135 2.474097 3.706796 18 H 4.594492 3.457216 2.127056 2.755968 4.161301 19 H 4.077888 2.698345 2.134769 3.466962 4.567130 6 7 8 9 10 6 C 0.000000 7 H 2.147963 0.000000 8 H 3.388600 2.457614 0.000000 9 H 2.156775 4.278810 4.912006 0.000000 10 H 1.084989 2.482122 4.282887 2.496728 0.000000 11 O 2.622978 3.677989 3.462556 2.675799 3.376594 12 S 3.369115 3.518137 2.609545 4.057250 4.195636 13 O 4.558164 4.614634 2.910196 5.029629 5.498358 14 C 3.657200 5.260633 4.669980 2.616862 4.504399 15 H 3.981715 5.851915 5.587513 2.373122 4.636106 16 H 4.558826 5.935501 4.970972 3.697583 5.462624 17 C 4.215091 4.574460 2.671914 4.565403 5.300051 18 H 4.903002 5.521912 3.725799 4.862272 5.973506 19 H 4.860051 4.771744 2.483815 5.488528 5.928143 11 12 13 14 15 11 O 0.000000 12 S 1.512033 0.000000 13 O 2.621183 1.477658 0.000000 14 C 3.358306 4.244958 4.441000 0.000000 15 H 3.762049 4.904459 5.242278 1.085131 0.000000 16 H 4.155385 4.793189 4.671747 1.083854 1.837611 17 C 3.394433 3.039346 2.493388 2.984946 4.042804 18 H 4.057474 3.933682 3.273185 2.744877 3.775988 19 H 3.959518 3.182246 2.331322 4.064992 5.117362 16 17 18 19 16 H 0.000000 17 C 2.832565 0.000000 18 H 2.222380 1.085124 0.000000 19 H 3.869534 1.081323 1.824177 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 -0.519321 -1.671667 1.127186 2 6 0 0.373151 -0.590249 1.193049 3 6 0 -0.132079 0.759328 0.806440 4 6 0 -1.334497 0.792289 -0.043071 5 6 0 -1.793726 -0.497126 -0.513559 6 6 0 -1.584032 -1.649842 0.230426 7 1 0 -0.292751 -2.586602 1.668764 8 1 0 1.117963 -0.599179 1.984832 9 1 0 -2.482967 -0.495740 -1.354392 10 1 0 -2.149460 -2.552052 0.021837 11 8 0 0.192393 -0.544147 -1.351272 12 16 0 1.501927 -0.580070 -0.596240 13 8 0 2.318117 0.629699 -0.364366 14 6 0 -1.930171 1.916270 -0.503162 15 1 0 -2.694756 1.866461 -1.271561 16 1 0 -1.756870 2.895631 -0.072398 17 6 0 0.636697 1.845012 1.018684 18 1 0 0.254706 2.849918 0.871234 19 1 0 1.593086 1.794177 1.520676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4578531 1.1385795 0.9010533 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 736.6024794648 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.11D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 0.015923 0.006037 -0.025245 Ang= 3.49 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.140245684 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0062 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 -0.006570873 -0.001778390 0.002620646 2 6 -0.005331707 -0.000377090 0.022523488 3 6 -0.000702358 -0.005308983 0.023985338 4 6 0.009674836 0.009194290 0.009821883 5 6 -0.003478407 0.000429447 0.005365006 6 6 -0.003373620 -0.000020451 0.000102926 7 1 0.000337950 -0.000121913 0.000314045 8 1 0.000771973 -0.000465043 -0.002144795 9 1 -0.001367483 -0.000778362 -0.000123046 10 1 0.000133360 0.000148237 -0.000061874 11 8 0.023997993 0.010843366 -0.041890098 12 16 -0.010762796 -0.017483165 -0.031795380 13 8 0.012876385 0.006250393 -0.010084070 14 6 -0.009404091 0.002498374 0.006442523 15 1 -0.002247466 0.000092475 0.000949806 16 1 0.004074193 -0.002107825 -0.004089749 17 6 -0.009686739 -0.003845252 0.025347707 18 1 0.004827433 0.003914320 -0.009359470 19 1 -0.003768585 -0.001084427 0.002075114 ------------------------------------------------------------------- Cartesian Forces: Max 0.041890098 RMS 0.010916360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022902442 RMS 0.004228461 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00525 0.00765 0.00994 0.01220 Eigenvalues --- 0.01332 0.01502 0.01606 0.01717 0.01789 Eigenvalues --- 0.01925 0.02147 0.02157 0.02351 0.02749 Eigenvalues --- 0.03545 0.04613 0.04898 0.05031 0.05141 Eigenvalues --- 0.05624 0.06195 0.07490 0.08312 0.10038 Eigenvalues --- 0.10946 0.11088 0.11760 0.12291 0.12406 Eigenvalues --- 0.13261 0.14573 0.15301 0.21829 0.24762 Eigenvalues --- 0.27677 0.33345 0.34921 0.35115 0.35222 Eigenvalues --- 0.35674 0.36064 0.36502 0.36726 0.37299 Eigenvalues --- 0.43713 0.48129 0.48408 0.50360 0.52197 Eigenvalues --- 0.70050 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D54 D45 1 0.40390 0.29532 -0.27407 0.24741 -0.24597 D1 D53 D55 D52 D11 1 -0.20562 0.18321 0.17557 0.16606 0.16237 RFO step: Lambda0=6.462567217D-03 Lambda=-2.98650737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04354675 RMS(Int)= 0.00134719 Iteration 2 RMS(Cart)= 0.00151357 RMS(Int)= 0.00076730 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00076730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65256 0.00405 0.00000 0.01834 0.01839 2.67096 R2 2.63091 0.00115 0.00000 -0.01294 -0.01249 2.61842 R3 2.05429 -0.00022 0.00000 -0.00029 -0.00029 2.05400 R4 2.81948 0.00268 0.00000 0.00233 0.00178 2.82126 R5 2.05428 -0.00006 0.00000 0.00043 0.00043 2.05471 R6 3.99792 0.02290 0.00000 -0.01385 -0.01431 3.98361 R7 2.78282 0.00237 0.00000 0.00215 0.00378 2.78660 R8 4.80305 0.02060 0.00000 0.16735 0.16618 4.96923 R9 2.54572 -0.00190 0.00000 -0.00137 -0.00108 2.54464 R10 2.73511 0.00068 0.00000 0.00905 0.00980 2.74490 R11 4.56237 0.01663 0.00000 0.11158 0.11178 4.67415 R12 2.55626 -0.00255 0.00000 -0.00478 -0.00478 2.55148 R13 2.62273 0.00373 0.00000 0.01629 0.01666 2.63939 R14 2.05455 -0.00061 0.00000 -0.00115 -0.00115 2.05340 R15 4.07438 0.01255 0.00000 -0.11895 -0.11923 3.95516 R16 2.05033 -0.00004 0.00000 -0.00007 -0.00007 2.05027 R17 2.85733 0.00824 0.00000 0.02026 0.01946 2.87679 R18 2.79237 0.00683 0.00000 0.00580 0.00552 2.79789 R19 4.71182 0.01524 0.00000 0.09197 0.09254 4.80436 R20 2.05060 0.00017 0.00000 -0.00001 -0.00001 2.05059 R21 2.04819 -0.00002 0.00000 0.00050 0.00050 2.04868 R22 2.05059 0.00001 0.00000 -0.00019 -0.00019 2.05039 R23 2.04340 0.00004 0.00000 0.00064 0.00064 2.04405 A1 2.09947 -0.00155 0.00000 -0.01180 -0.01268 2.08679 A2 2.08579 0.00045 0.00000 0.00138 0.00173 2.08751 A3 2.08689 0.00110 0.00000 0.00659 0.00684 2.09372 A4 2.05942 0.00024 0.00000 -0.01347 -0.01531 2.04411 A5 2.05271 -0.00038 0.00000 -0.01120 -0.01167 2.04103 A6 1.87890 -0.00120 0.00000 0.01263 0.01332 1.89223 A7 2.01326 -0.00014 0.00000 -0.01502 -0.01555 1.99771 A8 1.52795 0.00189 0.00000 0.03426 0.03434 1.56229 A9 1.82399 0.00000 0.00000 0.02108 0.02113 1.84511 A10 2.03334 0.00075 0.00000 -0.00668 -0.00784 2.02549 A11 1.27956 0.00196 0.00000 -0.02096 -0.02110 1.25846 A12 2.08854 -0.00086 0.00000 0.00067 0.00088 2.08941 A13 2.13983 0.00016 0.00000 0.00013 0.00070 2.14053 A14 2.06486 -0.00124 0.00000 0.00609 0.00581 2.07068 A15 2.01159 -0.00170 0.00000 -0.01878 -0.01989 1.99170 A16 2.18263 0.00197 0.00000 0.01267 0.01174 2.19437 A17 2.08283 0.00003 0.00000 0.00651 0.00859 2.09142 A18 2.15813 -0.00137 0.00000 0.03791 0.03684 2.19498 A19 2.11499 0.00158 0.00000 -0.01936 -0.02388 2.09111 A20 2.03914 -0.00150 0.00000 0.00659 0.00845 2.04758 A21 2.10762 -0.00058 0.00000 0.00002 0.00067 2.10829 A22 1.62180 0.00324 0.00000 0.05239 0.05427 1.67607 A23 1.85826 -0.00338 0.00000 -0.08274 -0.08426 1.77400 A24 2.06446 0.00001 0.00000 -0.01254 -0.01324 2.05122 A25 2.10522 0.00038 0.00000 0.00869 0.00892 2.11414 A26 2.10464 -0.00027 0.00000 -0.00008 -0.00004 2.10459 A27 1.09435 -0.00481 0.00000 -0.02034 -0.02184 1.07250 A28 1.26488 0.00186 0.00000 -0.02675 -0.02656 1.23832 A29 1.86535 -0.00008 0.00000 -0.04546 -0.04439 1.82097 A30 2.21970 -0.00424 0.00000 -0.04268 -0.04400 2.17569 A31 1.53114 0.00003 0.00000 0.03494 0.03494 1.56607 A32 1.73750 -0.00359 0.00000 -0.00171 -0.00144 1.73606 A33 2.13801 -0.00657 0.00000 -0.01889 -0.01952 2.11850 A34 1.68465 0.00199 0.00000 0.00723 0.00636 1.69101 A35 2.10945 -0.00066 0.00000 0.00069 0.00068 2.11013 A36 2.14744 -0.00066 0.00000 -0.00594 -0.00595 2.14149 A37 2.02147 0.00149 0.00000 0.00601 0.00600 2.02747 A38 1.47528 0.00091 0.00000 -0.01700 -0.01694 1.45834 A39 2.12239 -0.00107 0.00000 -0.00171 -0.00269 2.11970 A40 2.14123 0.00004 0.00000 -0.00178 -0.00167 2.13956 A41 2.23115 -0.00637 0.00000 -0.03443 -0.03473 2.19642 A42 1.20055 0.00253 0.00000 0.02208 0.02193 1.22248 A43 2.00201 0.00164 0.00000 0.01012 0.01037 2.01237 D1 0.47845 0.00089 0.00000 0.08782 0.08732 0.56577 D2 3.01998 0.00038 0.00000 0.01505 0.01470 3.03468 D3 -1.21091 -0.00077 0.00000 0.04478 0.04473 -1.16618 D4 -2.82294 0.00097 0.00000 0.06098 0.06092 -2.76202 D5 -0.28141 0.00046 0.00000 -0.01180 -0.01170 -0.29311 D6 1.77089 -0.00069 0.00000 0.01794 0.01833 1.78922 D7 -0.08460 -0.00020 0.00000 0.00122 0.00181 -0.08279 D8 2.91505 0.00073 0.00000 -0.03006 -0.02942 2.88563 D9 -3.06630 -0.00022 0.00000 0.02856 0.02878 -3.03752 D10 -0.06665 0.00071 0.00000 -0.00272 -0.00245 -0.06910 D11 -0.36394 -0.00147 0.00000 -0.06716 -0.06672 -0.43066 D12 -1.30891 -0.00212 0.00000 -0.04140 -0.04153 -1.35043 D13 2.99307 -0.00172 0.00000 -0.03808 -0.03789 2.95517 D14 -2.91873 -0.00088 0.00000 0.00272 0.00282 -2.91591 D15 2.41949 -0.00153 0.00000 0.02849 0.02802 2.44751 D16 0.43828 -0.00114 0.00000 0.03181 0.03165 0.46993 D17 1.53361 -0.00177 0.00000 -0.03584 -0.03527 1.49835 D18 0.58865 -0.00242 0.00000 -0.01007 -0.01007 0.57858 D19 -1.39257 -0.00202 0.00000 -0.00676 -0.00644 -1.39901 D20 0.96297 0.00403 0.00000 -0.01103 -0.01143 0.95154 D21 3.10253 -0.00286 0.00000 -0.02424 -0.02497 3.07756 D22 -1.10782 0.00328 0.00000 -0.01000 -0.00940 -1.11721 D23 1.03174 -0.00360 0.00000 -0.02321 -0.02293 1.00881 D24 -3.12486 0.00292 0.00000 -0.00517 -0.00517 -3.13003 D25 -0.98530 -0.00397 0.00000 -0.01838 -0.01870 -1.00401 D26 -0.10939 0.00072 0.00000 -0.03302 -0.03285 -0.14225 D27 -3.13079 -0.00210 0.00000 -0.03714 -0.03756 3.11484 D28 2.80990 0.00085 0.00000 -0.06299 -0.06263 2.74727 D29 -0.21150 -0.00197 0.00000 -0.06712 -0.06734 -0.27884 D30 1.68771 -0.00186 0.00000 0.01518 0.01488 1.70259 D31 -0.95092 0.00181 0.00000 0.02203 0.02185 -0.92907 D32 -2.58528 -0.00186 0.00000 0.00594 0.00578 -2.57949 D33 1.05927 0.00181 0.00000 0.01279 0.01275 1.07203 D34 0.98488 0.00358 0.00000 -0.00378 -0.00413 0.98074 D35 -3.00061 -0.00415 0.00000 -0.05996 -0.06007 -3.06069 D36 -0.06998 -0.00036 0.00000 -0.01941 -0.01959 -0.08957 D37 -1.92765 0.00324 0.00000 0.02801 0.02775 -1.89989 D38 0.37005 -0.00448 0.00000 -0.02818 -0.02819 0.34186 D39 -2.98250 -0.00070 0.00000 0.01238 0.01230 -2.97021 D40 -0.51731 0.00221 0.00000 0.01894 0.01882 -0.49849 D41 1.78038 -0.00551 0.00000 -0.03724 -0.03712 1.74327 D42 -1.57217 -0.00173 0.00000 0.00332 0.00337 -1.56880 D43 0.51845 0.00055 0.00000 0.12596 0.12498 0.64343 D44 -2.84255 -0.00207 0.00000 0.06182 0.06097 -2.78158 D45 -2.73598 0.00336 0.00000 0.13043 0.12978 -2.60621 D46 0.18621 0.00074 0.00000 0.06629 0.06576 0.25197 D47 2.11159 0.00572 0.00000 0.05017 0.05225 2.16383 D48 2.93787 0.00354 0.00000 0.00690 0.00728 2.94516 D49 -0.31362 0.00563 0.00000 0.01601 0.01640 -0.29723 D50 -0.07899 0.00071 0.00000 0.00419 0.00410 -0.07489 D51 2.95269 0.00280 0.00000 0.01330 0.01321 2.96590 D52 1.21671 -0.00025 0.00000 -0.07556 -0.07585 1.14086 D53 -2.03479 0.00184 0.00000 -0.06645 -0.06674 -2.10153 D54 -0.43450 -0.00106 0.00000 -0.11208 -0.11137 -0.54587 D55 2.84899 -0.00204 0.00000 -0.08156 -0.08109 2.76790 D56 2.93507 0.00176 0.00000 -0.04613 -0.04591 2.88915 D57 -0.06463 0.00078 0.00000 -0.01560 -0.01563 -0.08026 D58 0.99521 0.00384 0.00000 0.01853 0.01927 1.01448 D59 -2.00449 0.00286 0.00000 0.04906 0.04955 -1.95494 D60 -1.58605 0.00048 0.00000 0.01753 0.01547 -1.57058 D61 -0.97113 0.00333 0.00000 -0.00250 -0.00397 -0.97510 D62 2.54507 0.00071 0.00000 0.01835 0.01745 2.56252 D63 -3.12319 0.00356 0.00000 -0.00169 -0.00199 -3.12518 D64 0.58271 -0.00361 0.00000 -0.01259 -0.01241 0.57030 D65 -1.16056 0.00110 0.00000 -0.03158 -0.03092 -1.19148 D66 0.61399 -0.00494 0.00000 -0.01852 -0.01843 0.59556 D67 -1.12927 -0.00023 0.00000 -0.03751 -0.03694 -1.16622 D68 0.01512 -0.00424 0.00000 0.00680 0.00687 0.02199 D69 -1.72815 0.00047 0.00000 -0.01219 -0.01164 -1.73979 D70 -0.52980 0.00509 0.00000 0.02881 0.02866 -0.50115 D71 1.10055 0.00144 0.00000 0.06585 0.06537 1.16592 D72 -0.01285 -0.00327 0.00000 -0.02631 -0.02611 -0.03896 D73 -2.21738 0.00024 0.00000 0.00674 0.00578 -2.21160 D74 2.22552 -0.00482 0.00000 -0.02813 -0.02794 2.19759 Item Value Threshold Converged? Maximum Force 0.022902 0.000450 NO RMS Force 0.004228 0.000300 NO Maximum Displacement 0.236742 0.001800 NO RMS Displacement 0.043802 0.001200 NO Predicted change in Energy=-8.071206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053550 0.134094 -0.001163 2 6 0 0.254145 -0.335264 0.258378 3 6 0 1.190486 0.603557 0.944502 4 6 0 0.898570 2.040282 0.786191 5 6 0 -0.154303 2.329950 -0.171633 6 6 0 -1.256659 1.478003 -0.270546 7 1 0 -1.858423 -0.578989 -0.159623 8 1 0 0.353062 -1.373803 0.564792 9 1 0 -0.187127 3.332891 -0.588482 10 1 0 -2.189161 1.829390 -0.699608 11 8 0 1.026305 1.326243 -1.578507 12 16 0 1.390855 -0.150075 -1.507242 13 8 0 2.707519 -0.595329 -0.997083 14 6 0 1.596617 3.052740 1.343562 15 1 0 1.430502 4.079933 1.035698 16 1 0 2.277645 2.906856 2.174360 17 6 0 2.369291 0.148893 1.410265 18 1 0 3.038062 0.787574 1.977807 19 1 0 2.642325 -0.897366 1.382182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413409 0.000000 3 C 2.479995 1.492945 0.000000 4 C 2.839763 2.517358 1.474604 0.000000 5 C 2.378968 2.730404 2.456552 1.452541 0.000000 6 C 1.385609 2.418725 2.868714 2.465333 1.396706 7 H 1.086930 2.167272 3.451572 3.918693 3.371364 8 H 2.138367 1.087307 2.180690 3.464473 3.810187 9 H 3.365699 3.790416 3.420106 2.176994 1.086615 10 H 2.156726 3.401942 3.953198 3.433097 2.161010 11 O 2.869675 2.594415 2.629602 2.473453 2.092978 12 S 2.885159 2.108037 2.572772 3.209338 3.212770 13 O 3.958479 2.768188 2.740159 3.660439 4.174763 14 C 4.165353 3.802424 2.514496 1.350186 2.425687 15 H 4.776530 4.634869 3.485845 2.122588 2.651734 16 H 4.849533 4.275147 2.828366 2.140049 3.427954 17 C 3.702458 2.456643 1.346565 2.475852 3.691603 18 H 4.591802 3.459392 2.124881 2.750754 4.146107 19 H 4.078853 2.698573 2.133581 3.467803 4.544341 6 7 8 9 10 6 C 0.000000 7 H 2.146075 0.000000 8 H 3.379613 2.459100 0.000000 9 H 2.164623 4.275506 4.875942 0.000000 10 H 1.084954 2.490233 4.280426 2.506192 0.000000 11 O 2.635474 3.736950 3.512440 2.545428 3.371178 12 S 3.345054 3.543706 2.620658 3.932582 4.169780 13 O 4.532248 4.642137 2.930690 4.896616 5.472223 14 C 3.636802 5.233194 4.663388 2.644432 4.472498 15 H 3.961963 5.826780 5.579055 2.410966 4.601976 16 H 4.528852 5.891150 4.961731 3.726916 5.419684 17 C 4.211790 4.568142 2.664321 4.546219 5.296708 18 H 4.896572 5.514677 3.725236 4.844205 5.964712 19 H 4.855509 4.768150 2.477063 5.457508 5.925563 11 12 13 14 15 11 O 0.000000 12 S 1.522331 0.000000 13 O 2.618583 1.480580 0.000000 14 C 3.441589 4.292720 4.474498 0.000000 15 H 3.818409 4.935695 5.255573 1.085126 0.000000 16 H 4.260071 4.866767 4.744275 1.084116 1.841280 17 C 3.481742 3.091693 2.542359 3.005629 4.058904 18 H 4.121250 3.967120 3.297219 2.758806 3.783047 19 H 4.040005 3.236262 2.399246 4.086360 5.134401 16 17 18 19 16 H 0.000000 17 C 2.863320 0.000000 18 H 2.260138 1.085022 0.000000 19 H 3.902902 1.081662 1.830410 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 -0.469243 -1.633207 1.207897 2 6 0 0.392486 -0.512891 1.214200 3 6 0 -0.191385 0.797127 0.799673 4 6 0 -1.371190 0.730242 -0.082395 5 6 0 -1.675592 -0.605121 -0.566152 6 6 0 -1.488186 -1.706707 0.271808 7 1 0 -0.224990 -2.501946 1.813744 8 1 0 1.110699 -0.448362 2.027983 9 1 0 -2.288078 -0.684046 -1.460223 10 1 0 -2.010957 -2.638623 0.083743 11 8 0 0.254914 -0.612839 -1.374636 12 16 0 1.536556 -0.542724 -0.556120 13 8 0 2.276343 0.728918 -0.389502 14 6 0 -2.067956 1.788559 -0.548745 15 1 0 -2.808110 1.666720 -1.332855 16 1 0 -1.993748 2.777538 -0.110885 17 6 0 0.510423 1.930591 0.989302 18 1 0 0.084820 2.903737 0.767668 19 1 0 1.459265 1.948364 1.508317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4371201 1.1333869 0.9038423 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 734.7605332816 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.94D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999452 0.017912 0.006450 -0.027087 Ang= 3.79 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.148399398 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0063 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 -0.004611155 -0.000863775 0.000071416 2 6 -0.005113555 0.001024342 0.022824756 3 6 -0.000406737 -0.003649976 0.016702642 4 6 0.009678315 0.005911556 0.006877394 5 6 -0.000401211 0.000196066 0.003263216 6 6 -0.002498186 -0.000873673 -0.001586185 7 1 0.000166651 0.000020132 0.000235140 8 1 0.001419535 -0.000908419 -0.003645358 9 1 -0.001615455 -0.000268970 0.000926773 10 1 -0.000055291 -0.000028562 0.000105231 11 8 0.014442184 0.011612228 -0.030289372 12 16 -0.007615146 -0.018029271 -0.024805080 13 8 0.009720063 0.006451665 -0.008694269 14 6 -0.008203630 0.001849201 0.005106467 15 1 -0.001852621 0.000095266 0.000864906 16 1 0.003678841 -0.001598855 -0.003296105 17 6 -0.007632453 -0.002905528 0.021384370 18 1 0.004177522 0.002857695 -0.008050881 19 1 -0.003277670 -0.000891121 0.002004940 ------------------------------------------------------------------- Cartesian Forces: Max 0.030289372 RMS 0.008693125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017415031 RMS 0.003290119 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 --- -0.00208 0.00532 0.00758 0.00997 0.01220 Eigenvalues --- 0.01324 0.01501 0.01600 0.01713 0.01778 Eigenvalues --- 0.01925 0.02145 0.02161 0.02338 0.02738 Eigenvalues --- 0.03525 0.04487 0.04871 0.05063 0.05077 Eigenvalues --- 0.05601 0.06121 0.07436 0.08299 0.09907 Eigenvalues --- 0.10941 0.11032 0.11648 0.12231 0.12332 Eigenvalues --- 0.13086 0.14267 0.14998 0.21602 0.24480 Eigenvalues --- 0.27600 0.33115 0.34920 0.35108 0.35215 Eigenvalues --- 0.35667 0.36063 0.36496 0.36726 0.37270 Eigenvalues --- 0.43557 0.47933 0.48205 0.50230 0.52169 Eigenvalues --- 0.70002 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D54 D45 1 -0.44734 -0.28896 0.26374 -0.24319 0.24246 D1 D55 D53 D52 D11 1 0.19762 -0.19004 -0.18737 -0.17769 -0.16003 RFO step: Lambda0=4.230816955D-03 Lambda=-2.14017506D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.04166287 RMS(Int)= 0.00130318 Iteration 2 RMS(Cart)= 0.00134673 RMS(Int)= 0.00078724 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00078724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67096 0.00312 0.00000 0.01857 0.01866 2.68961 R2 2.61842 0.00047 0.00000 -0.01268 -0.01219 2.60623 R3 2.05400 -0.00017 0.00000 -0.00035 -0.00035 2.05365 R4 2.82126 0.00186 0.00000 -0.00100 -0.00156 2.81970 R5 2.05471 -0.00003 0.00000 0.00033 0.00033 2.05504 R6 3.98361 0.01742 0.00000 0.00107 0.00066 3.98427 R7 2.78660 0.00131 0.00000 0.00280 0.00458 2.79117 R8 4.96923 0.01559 0.00000 0.16109 0.15966 5.12889 R9 2.54464 -0.00133 0.00000 -0.00084 -0.00050 2.54413 R10 2.74490 0.00104 0.00000 0.01250 0.01376 2.75866 R11 4.67415 0.01213 0.00000 0.09842 0.09819 4.77234 R12 2.55148 -0.00193 0.00000 -0.00522 -0.00522 2.54626 R13 2.63939 0.00361 0.00000 0.02023 0.02058 2.65998 R14 2.05340 -0.00055 0.00000 -0.00134 -0.00134 2.05207 R15 3.95516 0.00779 0.00000 -0.14315 -0.14302 3.81213 R16 2.05027 0.00000 0.00000 -0.00006 -0.00006 2.05020 R17 2.87679 0.00850 0.00000 0.02442 0.02344 2.90022 R18 2.79789 0.00470 0.00000 0.00436 0.00406 2.80195 R19 4.80436 0.01272 0.00000 0.09829 0.09894 4.90330 R20 2.05059 0.00013 0.00000 -0.00014 -0.00014 2.05046 R21 2.04868 0.00000 0.00000 0.00052 0.00052 2.04920 R22 2.05039 0.00005 0.00000 -0.00042 -0.00042 2.04998 R23 2.04405 -0.00002 0.00000 0.00116 0.00116 2.04521 A1 2.08679 -0.00111 0.00000 -0.01392 -0.01447 2.07232 A2 2.08751 0.00049 0.00000 0.00367 0.00400 2.09152 A3 2.09372 0.00068 0.00000 0.00762 0.00780 2.10153 A4 2.04411 0.00043 0.00000 -0.01011 -0.01141 2.03270 A5 2.04103 0.00017 0.00000 -0.00494 -0.00489 2.03615 A6 1.89223 -0.00162 0.00000 0.00043 0.00117 1.89339 A7 1.99771 0.00006 0.00000 -0.01221 -0.01221 1.98550 A8 1.56229 0.00175 0.00000 0.03219 0.03213 1.59442 A9 1.84511 -0.00091 0.00000 0.00980 0.00966 1.85477 A10 2.02549 0.00076 0.00000 -0.00790 -0.00903 2.01646 A11 1.25846 0.00145 0.00000 -0.02077 -0.02074 1.23772 A12 2.08941 -0.00070 0.00000 0.00129 0.00145 2.09086 A13 2.14053 0.00001 0.00000 0.00075 0.00145 2.14198 A14 2.07068 -0.00051 0.00000 0.01279 0.01240 2.08308 A15 1.99170 -0.00116 0.00000 -0.02034 -0.02109 1.97061 A16 2.19437 0.00143 0.00000 0.01108 0.00952 2.20389 A17 2.09142 -0.00004 0.00000 0.01034 0.01263 2.10405 A18 2.19498 -0.00067 0.00000 0.04173 0.04036 2.23534 A19 2.09111 0.00095 0.00000 -0.02463 -0.02884 2.06227 A20 2.04758 -0.00095 0.00000 0.00642 0.00743 2.05501 A21 2.10829 -0.00048 0.00000 -0.00181 -0.00156 2.10673 A22 1.67607 0.00167 0.00000 0.04533 0.04682 1.72289 A23 1.77400 -0.00212 0.00000 -0.06512 -0.06658 1.70742 A24 2.05122 0.00018 0.00000 -0.01298 -0.01339 2.03783 A25 2.11414 0.00013 0.00000 0.00911 0.00937 2.12351 A26 2.10459 -0.00012 0.00000 0.00081 0.00078 2.10538 A27 1.07250 -0.00343 0.00000 -0.02040 -0.02208 1.05042 A28 1.23832 0.00150 0.00000 -0.02344 -0.02324 1.21507 A29 1.82097 0.00002 0.00000 -0.04034 -0.03931 1.78165 A30 2.17569 -0.00280 0.00000 -0.03528 -0.03680 2.13890 A31 1.56607 -0.00068 0.00000 0.02691 0.02696 1.59303 A32 1.73606 -0.00244 0.00000 0.00038 0.00054 1.73660 A33 2.11850 -0.00548 0.00000 -0.02479 -0.02533 2.09317 A34 1.69101 0.00151 0.00000 0.00833 0.00728 1.69829 A35 2.11013 -0.00037 0.00000 0.00191 0.00188 2.11201 A36 2.14149 -0.00055 0.00000 -0.00662 -0.00665 2.13484 A37 2.02747 0.00106 0.00000 0.00595 0.00592 2.03339 A38 1.45834 0.00048 0.00000 -0.01968 -0.01971 1.43863 A39 2.11970 -0.00099 0.00000 -0.00088 -0.00233 2.11737 A40 2.13956 0.00013 0.00000 -0.00383 -0.00364 2.13592 A41 2.19642 -0.00525 0.00000 -0.04899 -0.04924 2.14718 A42 1.22248 0.00224 0.00000 0.03322 0.03306 1.25554 A43 2.01237 0.00129 0.00000 0.01071 0.01119 2.02356 D1 0.56577 -0.00009 0.00000 0.07016 0.06979 0.63556 D2 3.03468 0.00089 0.00000 0.02573 0.02522 3.05990 D3 -1.16618 -0.00144 0.00000 0.03555 0.03546 -1.13072 D4 -2.76202 0.00030 0.00000 0.05501 0.05516 -2.70685 D5 -0.29311 0.00128 0.00000 0.01058 0.01060 -0.28251 D6 1.78922 -0.00104 0.00000 0.02040 0.02084 1.81006 D7 -0.08279 -0.00006 0.00000 0.00837 0.00918 -0.07361 D8 2.88563 0.00111 0.00000 -0.01147 -0.01061 2.87502 D9 -3.03752 -0.00043 0.00000 0.02401 0.02432 -3.01320 D10 -0.06910 0.00073 0.00000 0.00417 0.00452 -0.06457 D11 -0.43066 -0.00037 0.00000 -0.05314 -0.05281 -0.48347 D12 -1.35043 -0.00046 0.00000 -0.02327 -0.02362 -1.37405 D13 2.95517 -0.00065 0.00000 -0.02790 -0.02789 2.92728 D14 -2.91591 -0.00137 0.00000 -0.01252 -0.01229 -2.92820 D15 2.44751 -0.00146 0.00000 0.01735 0.01691 2.46441 D16 0.46993 -0.00164 0.00000 0.01271 0.01263 0.48256 D17 1.49835 -0.00119 0.00000 -0.03700 -0.03631 1.46204 D18 0.57858 -0.00129 0.00000 -0.00713 -0.00712 0.57146 D19 -1.39901 -0.00147 0.00000 -0.01176 -0.01139 -1.41039 D20 0.95154 0.00353 0.00000 -0.01136 -0.01181 0.93973 D21 3.07756 -0.00242 0.00000 -0.03136 -0.03218 3.04538 D22 -1.11721 0.00270 0.00000 -0.01268 -0.01215 -1.12936 D23 1.00881 -0.00326 0.00000 -0.03269 -0.03251 0.97630 D24 -3.13003 0.00221 0.00000 -0.01102 -0.01102 -3.14105 D25 -1.00401 -0.00374 0.00000 -0.03102 -0.03138 -1.03539 D26 -0.14225 0.00032 0.00000 -0.03329 -0.03328 -0.17553 D27 3.11484 -0.00203 0.00000 -0.04464 -0.04511 3.06972 D28 2.74727 0.00050 0.00000 -0.05931 -0.05908 2.68819 D29 -0.27884 -0.00186 0.00000 -0.07066 -0.07090 -0.34974 D30 1.70259 -0.00111 0.00000 0.01769 0.01770 1.72029 D31 -0.92907 0.00141 0.00000 0.01441 0.01429 -0.91478 D32 -2.57949 -0.00121 0.00000 0.00843 0.00844 -2.57105 D33 1.07203 0.00131 0.00000 0.00515 0.00504 1.07707 D34 0.98074 0.00284 0.00000 0.00799 0.00751 0.98825 D35 -3.06069 -0.00357 0.00000 -0.06573 -0.06584 -3.12653 D36 -0.08957 -0.00034 0.00000 -0.02080 -0.02098 -0.11055 D37 -1.89989 0.00245 0.00000 0.03619 0.03579 -1.86410 D38 0.34186 -0.00396 0.00000 -0.03752 -0.03756 0.30431 D39 -2.97021 -0.00073 0.00000 0.00741 0.00731 -2.96290 D40 -0.49849 0.00165 0.00000 0.02669 0.02639 -0.47210 D41 1.74327 -0.00476 0.00000 -0.04702 -0.04696 1.69631 D42 -1.56880 -0.00154 0.00000 -0.00209 -0.00209 -1.57090 D43 0.64343 -0.00017 0.00000 0.11263 0.11153 0.75496 D44 -2.78158 -0.00213 0.00000 0.03602 0.03517 -2.74641 D45 -2.60621 0.00215 0.00000 0.12346 0.12254 -2.48366 D46 0.25197 0.00019 0.00000 0.04685 0.04619 0.29816 D47 2.16383 0.00427 0.00000 0.04800 0.05047 2.21431 D48 2.94516 0.00318 0.00000 0.01514 0.01560 2.96076 D49 -0.29723 0.00495 0.00000 0.03069 0.03116 -0.26607 D50 -0.07489 0.00076 0.00000 0.00503 0.00498 -0.06992 D51 2.96590 0.00252 0.00000 0.02058 0.02053 2.98644 D52 1.14086 -0.00047 0.00000 -0.07931 -0.07972 1.06114 D53 -2.10153 0.00129 0.00000 -0.06376 -0.06417 -2.16569 D54 -0.54587 -0.00018 0.00000 -0.10140 -0.10061 -0.64648 D55 2.76790 -0.00137 0.00000 -0.08255 -0.08195 2.68595 D56 2.88915 0.00191 0.00000 -0.02326 -0.02320 2.86596 D57 -0.08026 0.00072 0.00000 -0.00441 -0.00454 -0.08480 D58 1.01448 0.00349 0.00000 0.02571 0.02667 1.04115 D59 -1.95494 0.00231 0.00000 0.04456 0.04533 -1.90961 D60 -1.57058 -0.00009 0.00000 0.00791 0.00603 -1.56455 D61 -0.97510 0.00200 0.00000 -0.01808 -0.01959 -0.99469 D62 2.56252 0.00044 0.00000 0.01251 0.01186 2.57438 D63 -3.12518 0.00253 0.00000 -0.01347 -0.01377 -3.13895 D64 0.57030 -0.00275 0.00000 -0.01169 -0.01156 0.55874 D65 -1.19148 0.00116 0.00000 -0.02602 -0.02531 -1.21678 D66 0.59556 -0.00352 0.00000 -0.01152 -0.01172 0.58384 D67 -1.16622 0.00039 0.00000 -0.02585 -0.02547 -1.19168 D68 0.02199 -0.00318 0.00000 0.01358 0.01389 0.03588 D69 -1.73979 0.00073 0.00000 -0.00076 0.00015 -1.73964 D70 -0.50115 0.00444 0.00000 0.03929 0.03899 -0.46216 D71 1.16592 0.00085 0.00000 0.06602 0.06538 1.23130 D72 -0.03896 -0.00321 0.00000 -0.03772 -0.03751 -0.07646 D73 -2.21160 -0.00044 0.00000 -0.00327 -0.00486 -2.21646 D74 2.19759 -0.00428 0.00000 -0.04552 -0.04518 2.15240 Item Value Threshold Converged? Maximum Force 0.017415 0.000450 NO RMS Force 0.003290 0.000300 NO Maximum Displacement 0.205555 0.001800 NO RMS Displacement 0.041885 0.001200 NO Predicted change in Energy=-6.487845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057645 0.143745 0.033848 2 6 0 0.264906 -0.332278 0.257436 3 6 0 1.195889 0.596947 0.961870 4 6 0 0.911787 2.035902 0.787806 5 6 0 -0.095909 2.296382 -0.235806 6 6 0 -1.240603 1.477736 -0.264589 7 1 0 -1.873860 -0.563688 -0.085916 8 1 0 0.364220 -1.370032 0.566976 9 1 0 -0.105398 3.279321 -0.697257 10 1 0 -2.173271 1.846024 -0.678769 11 8 0 0.996082 1.344362 -1.639616 12 16 0 1.355333 -0.144215 -1.537247 13 8 0 2.696521 -0.549920 -1.052371 14 6 0 1.561106 3.054586 1.384647 15 1 0 1.396706 4.081015 1.073587 16 1 0 2.208502 2.906490 2.241880 17 6 0 2.372711 0.138613 1.428279 18 1 0 3.061931 0.789146 1.956081 19 1 0 2.637156 -0.910557 1.403011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423281 0.000000 3 C 2.478918 1.492118 0.000000 4 C 2.833261 2.511578 1.477025 0.000000 5 C 2.373077 2.698764 2.447703 1.459822 0.000000 6 C 1.379155 2.411476 2.866441 2.460054 1.407599 7 H 1.086744 2.178477 3.445039 3.909103 3.370990 8 H 2.144166 1.087480 2.171779 3.456730 3.781372 9 H 3.357548 3.753959 3.411917 2.187731 1.085908 10 H 2.156433 3.400910 3.950080 3.421181 2.171283 11 O 2.908566 2.635251 2.714090 2.525413 2.017293 12 S 2.893738 2.108384 2.611576 3.217998 3.123519 13 O 3.969231 2.770507 2.761226 3.641154 4.070121 14 C 4.141921 3.797576 2.520339 1.347424 2.438532 15 H 4.754680 4.628631 3.491638 2.121156 2.669704 16 H 4.814133 4.266755 2.828037 2.133946 3.438236 17 C 3.702945 2.456716 1.346298 2.478752 3.676851 18 H 4.591561 3.459240 2.123090 2.746341 4.128933 19 H 4.078935 2.697095 2.131766 3.469438 4.521043 6 7 8 9 10 6 C 0.000000 7 H 2.144842 0.000000 8 H 3.372942 2.466873 0.000000 9 H 2.172925 4.274332 4.841003 0.000000 10 H 1.084920 2.499567 4.281795 2.516105 0.000000 11 O 2.628925 3.780371 3.554748 2.417718 3.349581 12 S 3.315006 3.565109 2.629199 3.815746 4.141145 13 O 4.498103 4.671467 2.955418 4.758144 5.440129 14 C 3.613310 5.201293 4.656003 2.676204 4.434398 15 H 3.939946 5.797785 5.571050 2.456607 4.561872 16 H 4.496671 5.841784 4.949274 3.759210 5.371658 17 C 4.208930 4.562826 2.655539 4.530229 5.293474 18 H 4.890535 5.510168 3.724152 4.824225 5.955399 19 H 4.849933 4.763034 2.465017 5.430267 5.922226 11 12 13 14 15 11 O 0.000000 12 S 1.534732 0.000000 13 O 2.612404 1.482729 0.000000 14 C 3.519984 4.337296 4.496741 0.000000 15 H 3.874434 4.966964 5.258780 1.085054 0.000000 16 H 4.356170 4.931176 4.799689 1.084390 1.844839 17 C 3.572243 3.147919 2.594717 3.027128 4.076877 18 H 4.183903 3.998373 3.313217 2.776910 3.793174 19 H 4.127392 3.297797 2.482434 4.108598 5.153933 16 17 18 19 16 H 0.000000 17 C 2.889646 0.000000 18 H 2.300688 1.084801 0.000000 19 H 3.931576 1.082278 1.837202 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 -0.412783 -1.589916 1.284915 2 6 0 0.401820 -0.423640 1.240755 3 6 0 -0.261476 0.834025 0.788280 4 6 0 -1.406195 0.656019 -0.127983 5 6 0 -1.538912 -0.714879 -0.611829 6 6 0 -1.374523 -1.764181 0.311900 7 1 0 -0.152641 -2.406097 1.953635 8 1 0 1.094833 -0.280887 2.066569 9 1 0 -2.079137 -0.873129 -1.540436 10 1 0 -1.851098 -2.724890 0.147687 11 8 0 0.326212 -0.688931 -1.380018 12 16 0 1.575088 -0.493685 -0.509622 13 8 0 2.218018 0.839833 -0.426809 14 6 0 -2.205029 1.630899 -0.604453 15 1 0 -2.915895 1.432294 -1.399794 16 1 0 -2.230325 2.623962 -0.169612 17 6 0 0.361900 2.015859 0.953170 18 1 0 -0.103357 2.946431 0.645979 19 1 0 1.293559 2.108941 1.496007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4183040 1.1305482 0.9071504 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 733.2993139007 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.52D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999307 0.019758 0.007478 -0.030640 Ang= 4.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.155005349 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0064 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 -0.003178022 0.000466624 -0.001990260 2 6 -0.004278300 0.001389604 0.021231310 3 6 0.000039809 -0.002260406 0.010280824 4 6 0.009160325 0.002800742 0.003969047 5 6 0.003221803 0.000266285 0.000220169 6 6 -0.002253605 -0.002330849 -0.002650219 7 1 0.000055701 0.000122856 0.000238031 8 1 0.001445403 -0.001172692 -0.004393447 9 1 -0.001966739 0.000466836 0.002044488 10 1 -0.000181985 -0.000106448 0.000354009 11 8 0.005621293 0.013647840 -0.018886688 12 16 -0.004822275 -0.019058414 -0.017734811 13 8 0.007477167 0.006032908 -0.007213563 14 6 -0.006758563 0.001251700 0.003616208 15 1 -0.001446532 0.000119930 0.000734252 16 1 0.002997388 -0.001060331 -0.002463484 17 6 -0.005905696 -0.001756796 0.017062878 18 1 0.003471906 0.001706147 -0.006440476 19 1 -0.002699079 -0.000525537 0.002021733 ------------------------------------------------------------------- Cartesian Forces: Max 0.021231310 RMS 0.006830226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012169651 RMS 0.002506158 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 --- -0.00486 0.00559 0.00750 0.01034 0.01220 Eigenvalues --- 0.01305 0.01495 0.01586 0.01707 0.01755 Eigenvalues --- 0.01914 0.02136 0.02168 0.02324 0.02727 Eigenvalues --- 0.03505 0.04350 0.04807 0.04993 0.05127 Eigenvalues --- 0.05622 0.06096 0.07380 0.08289 0.09762 Eigenvalues --- 0.10931 0.10976 0.11552 0.12149 0.12280 Eigenvalues --- 0.12887 0.13882 0.14800 0.21343 0.24184 Eigenvalues --- 0.27521 0.32833 0.34919 0.35103 0.35210 Eigenvalues --- 0.35661 0.36061 0.36489 0.36725 0.37238 Eigenvalues --- 0.43362 0.47721 0.48038 0.50088 0.52143 Eigenvalues --- 0.69919 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 -0.48430 -0.29125 0.24219 0.23295 -0.22835 D55 D53 D52 D1 D4 1 -0.19958 -0.18967 -0.18671 0.18397 0.16093 RFO step: Lambda0=1.012498652D-03 Lambda=-1.45357776D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.03675232 RMS(Int)= 0.00119369 Iteration 2 RMS(Cart)= 0.00099623 RMS(Int)= 0.00075288 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00075288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68961 0.00253 0.00000 0.01314 0.01328 2.70289 R2 2.60623 -0.00033 0.00000 -0.00965 -0.00921 2.59701 R3 2.05365 -0.00015 0.00000 -0.00050 -0.00050 2.05315 R4 2.81970 0.00147 0.00000 -0.01098 -0.01190 2.80779 R5 2.05504 0.00000 0.00000 0.00008 0.00008 2.05512 R6 3.98427 0.01217 0.00000 0.05756 0.05709 4.04136 R7 2.79117 0.00054 0.00000 0.00365 0.00497 2.79614 R8 5.12889 0.01096 0.00000 0.15683 0.15552 5.28441 R9 2.54413 -0.00093 0.00000 0.00016 0.00054 2.54468 R10 2.75866 0.00120 0.00000 0.01789 0.01920 2.77787 R11 4.77234 0.00752 0.00000 0.08395 0.08347 4.85580 R12 2.54626 -0.00144 0.00000 -0.00555 -0.00555 2.54071 R13 2.65998 0.00387 0.00000 0.02143 0.02167 2.68165 R14 2.05207 -0.00043 0.00000 -0.00134 -0.00134 2.05073 R15 3.81213 0.00316 0.00000 -0.12975 -0.12913 3.68301 R16 2.05020 -0.00001 0.00000 -0.00022 -0.00022 2.04998 R17 2.90022 0.00972 0.00000 0.02733 0.02637 2.92660 R18 2.80195 0.00350 0.00000 0.00344 0.00314 2.80510 R19 4.90330 0.01029 0.00000 0.11493 0.11584 5.01915 R20 2.05046 0.00012 0.00000 -0.00027 -0.00027 2.05018 R21 2.04920 -0.00001 0.00000 0.00050 0.00050 2.04970 R22 2.04998 0.00010 0.00000 -0.00095 -0.00095 2.04903 R23 2.04521 -0.00020 0.00000 0.00173 0.00173 2.04694 A1 2.07232 -0.00056 0.00000 -0.01284 -0.01279 2.05954 A2 2.09152 0.00039 0.00000 0.00523 0.00535 2.09686 A3 2.10153 0.00030 0.00000 0.00801 0.00790 2.10943 A4 2.03270 0.00052 0.00000 0.00636 0.00610 2.03880 A5 2.03615 0.00052 0.00000 0.00757 0.00736 2.04351 A6 1.89339 -0.00172 0.00000 -0.02592 -0.02534 1.86805 A7 1.98550 0.00032 0.00000 -0.00062 -0.00042 1.98508 A8 1.59442 0.00150 0.00000 0.02209 0.02163 1.61605 A9 1.85477 -0.00153 0.00000 -0.01306 -0.01321 1.84157 A10 2.01646 0.00071 0.00000 -0.00870 -0.00929 2.00717 A11 1.23772 0.00110 0.00000 -0.01000 -0.00980 1.22792 A12 2.09086 -0.00057 0.00000 0.00113 0.00108 2.09194 A13 2.14198 -0.00004 0.00000 0.00387 0.00443 2.14641 A14 2.08308 0.00025 0.00000 0.01503 0.01456 2.09764 A15 1.97061 -0.00056 0.00000 -0.01535 -0.01534 1.95527 A16 2.20389 0.00093 0.00000 0.00743 0.00520 2.20909 A17 2.10405 -0.00019 0.00000 0.01054 0.01240 2.11645 A18 2.23534 -0.00018 0.00000 0.04164 0.04006 2.27540 A19 2.06227 0.00045 0.00000 -0.02186 -0.02443 2.03784 A20 2.05501 -0.00054 0.00000 0.00184 0.00113 2.05614 A21 2.10673 -0.00041 0.00000 -0.00863 -0.00903 2.09770 A22 1.72289 0.00035 0.00000 0.02892 0.02948 1.75237 A23 1.70742 -0.00084 0.00000 -0.02949 -0.03030 1.67712 A24 2.03783 0.00030 0.00000 -0.00929 -0.00918 2.02864 A25 2.12351 -0.00002 0.00000 0.00840 0.00848 2.13198 A26 2.10538 -0.00004 0.00000 0.00085 0.00065 2.10603 A27 1.05042 -0.00216 0.00000 -0.02177 -0.02308 1.02734 A28 1.21507 0.00103 0.00000 -0.01629 -0.01642 1.19865 A29 1.78165 -0.00001 0.00000 -0.03170 -0.03125 1.75040 A30 2.13890 -0.00159 0.00000 -0.02857 -0.03007 2.10883 A31 1.59303 -0.00134 0.00000 0.01695 0.01728 1.61031 A32 1.73660 -0.00131 0.00000 0.00425 0.00420 1.74081 A33 2.09317 -0.00433 0.00000 -0.03964 -0.04021 2.05296 A34 1.69829 0.00079 0.00000 0.00745 0.00600 1.70429 A35 2.11201 -0.00016 0.00000 0.00316 0.00307 2.11508 A36 2.13484 -0.00041 0.00000 -0.00724 -0.00733 2.12751 A37 2.03339 0.00066 0.00000 0.00588 0.00579 2.03918 A38 1.43863 0.00027 0.00000 -0.02034 -0.02069 1.41794 A39 2.11737 -0.00090 0.00000 -0.00019 -0.00287 2.11450 A40 2.13592 0.00032 0.00000 -0.00702 -0.00679 2.12913 A41 2.14718 -0.00401 0.00000 -0.08487 -0.08498 2.06220 A42 1.25554 0.00184 0.00000 0.05232 0.05233 1.30788 A43 2.02356 0.00082 0.00000 0.01326 0.01428 2.03784 D1 0.63556 -0.00085 0.00000 0.02816 0.02796 0.66351 D2 3.05990 0.00110 0.00000 0.04566 0.04556 3.10547 D3 -1.13072 -0.00188 0.00000 0.01372 0.01405 -1.11667 D4 -2.70685 -0.00014 0.00000 0.03129 0.03140 -2.67546 D5 -0.28251 0.00181 0.00000 0.04880 0.04901 -0.23350 D6 1.81006 -0.00117 0.00000 0.01685 0.01749 1.82755 D7 -0.07361 0.00010 0.00000 0.02036 0.02123 -0.05239 D8 2.87502 0.00148 0.00000 0.02014 0.02089 2.89591 D9 -3.01320 -0.00062 0.00000 0.01756 0.01809 -2.99512 D10 -0.06457 0.00076 0.00000 0.01734 0.01775 -0.04682 D11 -0.48347 0.00046 0.00000 -0.01844 -0.01826 -0.50173 D12 -1.37405 0.00097 0.00000 0.00787 0.00745 -1.36660 D13 2.92728 0.00008 0.00000 -0.00468 -0.00468 2.92260 D14 -2.92820 -0.00151 0.00000 -0.03864 -0.03833 -2.96652 D15 2.46441 -0.00100 0.00000 -0.01234 -0.01261 2.45180 D16 0.48256 -0.00189 0.00000 -0.02488 -0.02475 0.45781 D17 1.46204 -0.00058 0.00000 -0.03452 -0.03389 1.42814 D18 0.57146 -0.00007 0.00000 -0.00822 -0.00818 0.56328 D19 -1.41039 -0.00096 0.00000 -0.02076 -0.02032 -1.43071 D20 0.93973 0.00283 0.00000 -0.00108 -0.00149 0.93823 D21 3.04538 -0.00204 0.00000 -0.03752 -0.03839 3.00700 D22 -1.12936 0.00204 0.00000 -0.01119 -0.01089 -1.14025 D23 0.97630 -0.00283 0.00000 -0.04764 -0.04778 0.92851 D24 -3.14105 0.00145 0.00000 -0.01578 -0.01532 3.12681 D25 -1.03539 -0.00342 0.00000 -0.05222 -0.05222 -1.08761 D26 -0.17553 0.00004 0.00000 -0.03271 -0.03289 -0.20842 D27 3.06972 -0.00192 0.00000 -0.06236 -0.06262 3.00710 D28 2.68819 0.00034 0.00000 -0.04747 -0.04760 2.64059 D29 -0.34974 -0.00161 0.00000 -0.07712 -0.07734 -0.42708 D30 1.72029 -0.00036 0.00000 0.01116 0.01126 1.73155 D31 -0.91478 0.00106 0.00000 0.00290 0.00279 -0.91199 D32 -2.57105 -0.00054 0.00000 0.00594 0.00602 -2.56503 D33 1.07707 0.00089 0.00000 -0.00232 -0.00246 1.07461 D34 0.98825 0.00212 0.00000 0.03448 0.03377 1.02202 D35 -3.12653 -0.00273 0.00000 -0.08034 -0.08048 3.07618 D36 -0.11055 -0.00029 0.00000 -0.01969 -0.01985 -0.13039 D37 -1.86410 0.00160 0.00000 0.05130 0.05071 -1.81339 D38 0.30431 -0.00325 0.00000 -0.06352 -0.06355 0.24076 D39 -2.96290 -0.00081 0.00000 -0.00287 -0.00291 -2.96581 D40 -0.47210 0.00089 0.00000 0.03876 0.03811 -0.43398 D41 1.69631 -0.00397 0.00000 -0.07606 -0.07614 1.62017 D42 -1.57090 -0.00152 0.00000 -0.01541 -0.01551 -1.58640 D43 0.75496 -0.00081 0.00000 0.07485 0.07412 0.82907 D44 -2.74641 -0.00235 0.00000 -0.01058 -0.01100 -2.75741 D45 -2.48366 0.00109 0.00000 0.10251 0.10169 -2.38197 D46 0.29816 -0.00044 0.00000 0.01709 0.01657 0.31473 D47 2.21431 0.00315 0.00000 0.04966 0.05202 2.26633 D48 2.96076 0.00284 0.00000 0.03359 0.03403 2.99479 D49 -0.26607 0.00419 0.00000 0.05992 0.06036 -0.20570 D50 -0.06992 0.00076 0.00000 0.00327 0.00330 -0.06662 D51 2.98644 0.00211 0.00000 0.02960 0.02964 3.01607 D52 1.06114 -0.00079 0.00000 -0.07206 -0.07254 0.98860 D53 -2.16569 0.00056 0.00000 -0.04573 -0.04620 -2.21190 D54 -0.64648 0.00054 0.00000 -0.06794 -0.06744 -0.71392 D55 2.68595 -0.00083 0.00000 -0.06863 -0.06805 2.61789 D56 2.86596 0.00214 0.00000 0.01800 0.01775 2.88370 D57 -0.08480 0.00077 0.00000 0.01731 0.01714 -0.06767 D58 1.04115 0.00305 0.00000 0.03731 0.03800 1.07915 D59 -1.90961 0.00168 0.00000 0.03662 0.03739 -1.87222 D60 -1.56455 -0.00030 0.00000 -0.00248 -0.00350 -1.56804 D61 -0.99469 0.00094 0.00000 -0.02759 -0.02857 -1.02326 D62 2.57438 0.00026 0.00000 0.00695 0.00692 2.58130 D63 -3.13895 0.00150 0.00000 -0.01816 -0.01816 3.12608 D64 0.55874 -0.00188 0.00000 -0.01479 -0.01447 0.54427 D65 -1.21678 0.00106 0.00000 -0.02414 -0.02317 -1.23995 D66 0.58384 -0.00220 0.00000 -0.01099 -0.01098 0.57285 D67 -1.19168 0.00074 0.00000 -0.02034 -0.01968 -1.21137 D68 0.03588 -0.00206 0.00000 0.01150 0.01211 0.04799 D69 -1.73964 0.00088 0.00000 0.00215 0.00341 -1.73624 D70 -0.46216 0.00367 0.00000 0.05754 0.05683 -0.40533 D71 1.23130 0.00027 0.00000 0.07057 0.06967 1.30097 D72 -0.07646 -0.00304 0.00000 -0.05611 -0.05589 -0.13236 D73 -2.21646 -0.00110 0.00000 -0.02000 -0.02328 -2.23974 D74 2.15240 -0.00360 0.00000 -0.07557 -0.07475 2.07765 Item Value Threshold Converged? Maximum Force 0.012170 0.000450 NO RMS Force 0.002506 0.000300 NO Maximum Displacement 0.134009 0.001800 NO RMS Displacement 0.036778 0.001200 NO Predicted change in Energy=-6.780301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061015 0.151533 0.057925 2 6 0 0.267615 -0.327655 0.283543 3 6 0 1.201475 0.591073 0.984617 4 6 0 0.929045 2.031674 0.785058 5 6 0 -0.042644 2.264866 -0.293042 6 6 0 -1.221973 1.475890 -0.271945 7 1 0 -1.885741 -0.549819 -0.033557 8 1 0 0.375118 -1.369179 0.577443 9 1 0 -0.047220 3.240515 -0.768172 10 1 0 -2.153231 1.862020 -0.672517 11 8 0 0.963023 1.357189 -1.694188 12 16 0 1.322581 -0.143857 -1.567633 13 8 0 2.692624 -0.487351 -1.111110 14 6 0 1.528784 3.055471 1.417349 15 1 0 1.359793 4.082089 1.109893 16 1 0 2.158143 2.902151 2.287337 17 6 0 2.374519 0.125007 1.453702 18 1 0 3.097630 0.788474 1.914817 19 1 0 2.617637 -0.930508 1.444328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430308 0.000000 3 C 2.484113 1.485821 0.000000 4 C 2.832665 2.501088 1.479653 0.000000 5 C 2.372011 2.673925 2.445777 1.469985 0.000000 6 C 1.374279 2.404208 2.869661 2.460291 1.419065 7 H 1.086479 2.187887 3.445173 3.906054 3.374432 8 H 2.155213 1.087523 2.165929 3.451919 3.760127 9 H 3.354404 3.733238 3.413364 2.197024 1.085201 10 H 2.156907 3.401356 3.951640 3.413756 2.181941 11 O 2.936023 2.689556 2.796389 2.569581 1.948962 12 S 2.900211 2.138595 2.658716 3.228461 3.048011 13 O 3.983042 2.802004 2.789013 3.612638 3.965555 14 C 4.121644 3.784390 2.523419 1.344485 2.453544 15 H 4.734577 4.617527 3.496849 2.120204 2.690233 16 H 4.785306 4.245107 2.820172 2.127264 3.450789 17 C 3.708341 2.452187 1.346584 2.484323 3.670529 18 H 4.598703 3.451925 2.121236 2.743112 4.112869 19 H 4.077427 2.689509 2.128863 3.472824 4.506214 6 7 8 9 10 6 C 0.000000 7 H 2.144974 0.000000 8 H 3.371436 2.481159 0.000000 9 H 2.177197 4.276266 4.820615 0.000000 10 H 1.084802 2.509341 4.289009 2.518865 0.000000 11 O 2.609804 3.809177 3.597085 2.329166 3.318087 12 S 3.282856 3.579319 2.645837 3.737575 4.111696 13 O 4.458990 4.703876 2.999945 4.639110 5.403168 14 C 3.593808 5.173222 4.649077 2.700839 4.398761 15 H 3.920110 5.770229 5.565017 2.493002 4.521839 16 H 4.473178 5.801348 4.934286 3.783418 5.332031 17 C 4.211591 4.562580 2.645378 4.528569 5.295143 18 H 4.890137 5.515539 3.722380 4.806352 5.951331 19 H 4.845509 4.754943 2.443935 5.421628 5.919496 11 12 13 14 15 11 O 0.000000 12 S 1.548689 0.000000 13 O 2.594962 1.484393 0.000000 14 C 3.589695 4.380450 4.505465 0.000000 15 H 3.930061 5.002914 5.252531 1.084911 0.000000 16 H 4.434835 4.983686 4.829476 1.084656 1.848240 17 C 3.663305 3.210502 2.656018 3.050280 4.099558 18 H 4.231419 4.018395 3.308775 2.801433 3.809971 19 H 4.221563 3.371632 2.594662 4.132113 5.178818 16 17 18 19 16 H 0.000000 17 C 2.907627 0.000000 18 H 2.342869 1.084300 0.000000 19 H 3.951085 1.083192 1.845712 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 -0.351433 -1.550391 1.350988 2 6 0 0.383543 -0.325221 1.283528 3 6 0 -0.344782 0.866244 0.775968 4 6 0 -1.435460 0.572283 -0.179742 5 6 0 -1.396836 -0.820216 -0.649115 6 6 0 -1.242990 -1.824402 0.341687 7 1 0 -0.073325 -2.314452 2.071615 8 1 0 1.059266 -0.107164 2.107273 9 1 0 -1.887778 -1.051501 -1.588872 10 1 0 -1.667127 -2.812534 0.198516 11 8 0 0.412486 -0.757787 -1.370857 12 16 0 1.620269 -0.431751 -0.457950 13 8 0 2.144126 0.956968 -0.479302 14 6 0 -2.330443 1.448680 -0.668180 15 1 0 -3.010294 1.171136 -1.466806 16 1 0 -2.445282 2.443233 -0.250861 17 6 0 0.192936 2.092373 0.920035 18 1 0 -0.290956 2.969391 0.504832 19 1 0 1.091096 2.260356 1.501754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3975773 1.1265176 0.9090406 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 731.3163479183 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.63D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 0.019538 0.009090 -0.033438 Ang= 4.56 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.161970220 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0065 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 -0.001383548 0.001755345 -0.002098167 2 6 -0.003831814 -0.000076249 0.016011535 3 6 0.000366018 -0.001002130 0.004554959 4 6 0.006726925 -0.000169940 0.000406626 5 6 0.005352159 0.000093984 -0.001611905 6 6 -0.001776438 -0.002943622 -0.002378327 7 1 0.000046939 0.000106072 0.000186629 8 1 0.000684541 -0.000993034 -0.003818130 9 1 -0.001873686 0.001085694 0.002549363 10 1 -0.000112528 -0.000180804 0.000215092 11 8 -0.001519333 0.013599709 -0.008820166 12 16 -0.000994945 -0.016161763 -0.010497422 13 8 0.005092253 0.004102230 -0.005459403 14 6 -0.004427538 0.000883029 0.002057313 15 1 -0.000883184 0.000151657 0.000470039 16 1 0.001797781 -0.000467477 -0.001438285 17 6 -0.004063921 -0.000143387 0.011539369 18 1 0.002646148 0.000278659 -0.004084355 19 1 -0.001845830 0.000082027 0.002215234 ------------------------------------------------------------------- Cartesian Forces: Max 0.016161763 RMS 0.004860910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009619469 RMS 0.001754668 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 --- -0.00630 0.00644 0.00743 0.01085 0.01220 Eigenvalues --- 0.01304 0.01477 0.01569 0.01686 0.01745 Eigenvalues --- 0.01907 0.02128 0.02175 0.02303 0.02715 Eigenvalues --- 0.03491 0.04112 0.04745 0.04927 0.05158 Eigenvalues --- 0.05528 0.06162 0.07328 0.08283 0.09628 Eigenvalues --- 0.10898 0.10946 0.11529 0.12058 0.12253 Eigenvalues --- 0.12737 0.13536 0.14701 0.21103 0.23955 Eigenvalues --- 0.27454 0.32534 0.34918 0.35099 0.35207 Eigenvalues --- 0.35657 0.36058 0.36481 0.36724 0.37209 Eigenvalues --- 0.43084 0.47604 0.47896 0.49962 0.52122 Eigenvalues --- 0.69757 Eigenvectors required to have negative eigenvalues: R15 R6 D45 D43 D54 1 -0.49584 -0.27280 0.22033 0.21972 -0.21067 D55 D53 D52 D1 R19 1 -0.19237 -0.19148 -0.19145 0.18066 0.16424 RFO step: Lambda0=5.137314139D-05 Lambda=-8.58027180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.02814507 RMS(Int)= 0.00125432 Iteration 2 RMS(Cart)= 0.00112366 RMS(Int)= 0.00074330 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00074330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70289 0.00138 0.00000 -0.01031 -0.00990 2.69299 R2 2.59701 -0.00088 0.00000 0.00666 0.00691 2.60392 R3 2.05315 -0.00012 0.00000 -0.00042 -0.00042 2.05273 R4 2.80779 0.00141 0.00000 -0.02905 -0.02975 2.77804 R5 2.05512 -0.00001 0.00000 -0.00093 -0.00093 2.05419 R6 4.04136 0.00753 0.00000 0.18509 0.18452 4.22588 R7 2.79614 -0.00004 0.00000 -0.00175 -0.00187 2.79426 R8 5.28441 0.00657 0.00000 0.10362 0.10342 5.38782 R9 2.54468 -0.00043 0.00000 0.00228 0.00225 2.54693 R10 2.77787 0.00035 0.00000 0.00871 0.00840 2.78627 R11 4.85580 0.00297 0.00000 0.04971 0.04981 4.90561 R12 2.54071 -0.00062 0.00000 -0.00191 -0.00191 2.53880 R13 2.68165 0.00318 0.00000 0.00527 0.00508 2.68673 R14 2.05073 -0.00013 0.00000 -0.00030 -0.00030 2.05043 R15 3.68301 -0.00021 0.00000 0.00790 0.00830 3.69131 R16 2.04998 -0.00005 0.00000 -0.00033 -0.00033 2.04965 R17 2.92660 0.00962 0.00000 0.00853 0.00815 2.93474 R18 2.80510 0.00260 0.00000 0.00166 0.00181 2.80690 R19 5.01915 0.00760 0.00000 0.09341 0.09425 5.11339 R20 2.05018 0.00015 0.00000 -0.00018 -0.00018 2.05001 R21 2.04970 -0.00004 0.00000 0.00024 0.00024 2.04995 R22 2.04903 0.00020 0.00000 -0.00128 -0.00128 2.04775 R23 2.04694 -0.00051 0.00000 0.00198 0.00198 2.04892 A1 2.05954 0.00005 0.00000 -0.00136 -0.00130 2.05823 A2 2.09686 0.00007 0.00000 0.00285 0.00276 2.09962 A3 2.10943 0.00000 0.00000 0.00183 0.00166 2.11109 A4 2.03880 0.00016 0.00000 0.03382 0.03271 2.07152 A5 2.04351 0.00045 0.00000 0.02234 0.01804 2.06156 A6 1.86805 -0.00119 0.00000 -0.05415 -0.05321 1.81484 A7 1.98508 0.00068 0.00000 0.02479 0.02233 2.00741 A8 1.61605 0.00081 0.00000 -0.01267 -0.01302 1.60303 A9 1.84157 -0.00140 0.00000 -0.04971 -0.04928 1.79229 A10 2.00717 0.00046 0.00000 -0.00044 -0.00017 2.00700 A11 1.22792 0.00090 0.00000 0.01984 0.01988 1.24781 A12 2.09194 -0.00041 0.00000 -0.00218 -0.00250 2.08944 A13 2.14641 0.00008 0.00000 0.00635 0.00623 2.15263 A14 2.09764 0.00083 0.00000 0.00512 0.00495 2.10259 A15 1.95527 0.00014 0.00000 0.00663 0.00644 1.96170 A16 2.20909 0.00035 0.00000 -0.00115 -0.00210 2.20699 A17 2.11645 -0.00040 0.00000 -0.00229 -0.00222 2.11423 A18 2.27540 -0.00009 0.00000 0.02002 0.01962 2.29502 A19 2.03784 0.00003 0.00000 0.00461 0.00422 2.04206 A20 2.05614 -0.00027 0.00000 -0.00697 -0.00756 2.04858 A21 2.09770 -0.00024 0.00000 -0.01326 -0.01297 2.08473 A22 1.75237 -0.00033 0.00000 -0.01152 -0.01130 1.74107 A23 1.67712 0.00004 0.00000 0.02847 0.02837 1.70549 A24 2.02864 0.00039 0.00000 0.00419 0.00372 2.03236 A25 2.13198 -0.00013 0.00000 0.00000 0.00017 2.13215 A26 2.10603 -0.00006 0.00000 -0.00146 -0.00129 2.10474 A27 1.02734 -0.00119 0.00000 -0.01701 -0.01718 1.01016 A28 1.19865 0.00051 0.00000 0.00660 0.00644 1.20508 A29 1.75040 -0.00014 0.00000 -0.00444 -0.00465 1.74575 A30 2.10883 -0.00073 0.00000 -0.00247 -0.00293 2.10590 A31 1.61031 -0.00156 0.00000 -0.00835 -0.00831 1.60200 A32 1.74081 -0.00040 0.00000 -0.00189 -0.00272 1.73809 A33 2.05296 -0.00250 0.00000 -0.04044 -0.04060 2.01236 A34 1.70429 0.00001 0.00000 0.00918 0.00854 1.71283 A35 2.11508 -0.00004 0.00000 0.00249 0.00236 2.11744 A36 2.12751 -0.00021 0.00000 -0.00439 -0.00452 2.12299 A37 2.03918 0.00029 0.00000 0.00338 0.00325 2.04243 A38 1.41794 0.00014 0.00000 -0.00836 -0.00898 1.40896 A39 2.11450 -0.00034 0.00000 0.00411 0.00143 2.11593 A40 2.12913 0.00038 0.00000 -0.01138 -0.01153 2.11760 A41 2.06220 -0.00250 0.00000 -0.11851 -0.11791 1.94429 A42 1.30788 0.00142 0.00000 0.06819 0.06884 1.37672 A43 2.03784 0.00002 0.00000 0.01038 0.01181 2.04965 D1 0.66351 -0.00110 0.00000 -0.05371 -0.05450 0.60901 D2 3.10547 0.00095 0.00000 0.06891 0.06976 -3.10796 D3 -1.11667 -0.00144 0.00000 -0.02126 -0.02014 -1.13680 D4 -2.67546 -0.00044 0.00000 -0.03488 -0.03595 -2.71141 D5 -0.23350 0.00162 0.00000 0.08774 0.08831 -0.14519 D6 1.82755 -0.00078 0.00000 -0.00243 -0.00158 1.82597 D7 -0.05239 0.00011 0.00000 0.02614 0.02606 -0.02632 D8 2.89591 0.00132 0.00000 0.04181 0.04165 2.93755 D9 -2.99512 -0.00056 0.00000 0.00705 0.00726 -2.98786 D10 -0.04682 0.00064 0.00000 0.02272 0.02284 -0.02398 D11 -0.50173 0.00076 0.00000 0.04709 0.04777 -0.45396 D12 -1.36660 0.00166 0.00000 0.04789 0.04880 -1.31780 D13 2.92260 0.00022 0.00000 0.03236 0.03341 2.95600 D14 -2.96652 -0.00115 0.00000 -0.07038 -0.07089 -3.03741 D15 2.45180 -0.00025 0.00000 -0.06958 -0.06986 2.38194 D16 0.45781 -0.00169 0.00000 -0.08511 -0.08526 0.37255 D17 1.42814 -0.00012 0.00000 -0.01395 -0.01371 1.41444 D18 0.56328 0.00079 0.00000 -0.01315 -0.01267 0.55061 D19 -1.43071 -0.00066 0.00000 -0.02868 -0.02807 -1.45878 D20 0.93823 0.00139 0.00000 0.01366 0.01318 0.95141 D21 3.00700 -0.00157 0.00000 -0.02983 -0.03043 2.97657 D22 -1.14025 0.00118 0.00000 -0.00570 -0.00621 -1.14646 D23 0.92851 -0.00178 0.00000 -0.04919 -0.04981 0.87870 D24 3.12681 0.00046 0.00000 -0.01857 -0.01754 3.10928 D25 -1.08761 -0.00250 0.00000 -0.06206 -0.06114 -1.14875 D26 -0.20842 -0.00003 0.00000 -0.01634 -0.01606 -0.22447 D27 3.00710 -0.00153 0.00000 -0.06562 -0.06545 2.94166 D28 2.64059 0.00044 0.00000 -0.00268 -0.00274 2.63786 D29 -0.42708 -0.00106 0.00000 -0.05196 -0.05213 -0.47920 D30 1.73155 0.00017 0.00000 -0.01177 -0.01180 1.71975 D31 -0.91199 0.00054 0.00000 -0.02590 -0.02591 -0.93790 D32 -2.56503 0.00002 0.00000 -0.00550 -0.00563 -2.57066 D33 1.07461 0.00038 0.00000 -0.01963 -0.01974 1.05488 D34 1.02202 0.00142 0.00000 0.07110 0.07028 1.09230 D35 3.07618 -0.00150 0.00000 -0.07286 -0.07321 3.00297 D36 -0.13039 -0.00031 0.00000 -0.01367 -0.01376 -0.14415 D37 -1.81339 0.00078 0.00000 0.05643 0.05589 -1.75750 D38 0.24076 -0.00213 0.00000 -0.08753 -0.08759 0.15317 D39 -2.96581 -0.00094 0.00000 -0.02833 -0.02814 -2.99395 D40 -0.43398 0.00007 0.00000 0.04453 0.04383 -0.39015 D41 1.62017 -0.00285 0.00000 -0.09943 -0.09966 1.52051 D42 -1.58640 -0.00166 0.00000 -0.04024 -0.04020 -1.62660 D43 0.82907 -0.00112 0.00000 -0.02257 -0.02266 0.80641 D44 -2.75741 -0.00228 0.00000 -0.06164 -0.06170 -2.81911 D45 -2.38197 0.00033 0.00000 0.02374 0.02373 -2.35824 D46 0.31473 -0.00083 0.00000 -0.01532 -0.01530 0.29943 D47 2.26633 0.00200 0.00000 0.01754 0.01798 2.28431 D48 2.99479 0.00220 0.00000 0.04715 0.04720 3.04199 D49 -0.20570 0.00297 0.00000 0.07797 0.07802 -0.12768 D50 -0.06662 0.00054 0.00000 -0.00664 -0.00649 -0.07310 D51 3.01607 0.00131 0.00000 0.02418 0.02434 3.04041 D52 0.98860 -0.00099 0.00000 -0.01919 -0.01940 0.96920 D53 -2.21190 -0.00022 0.00000 0.01163 0.01142 -2.20048 D54 -0.71392 0.00085 0.00000 0.02120 0.02106 -0.69286 D55 2.61789 -0.00032 0.00000 0.00561 0.00558 2.62347 D56 2.88370 0.00204 0.00000 0.05941 0.05936 2.94307 D57 -0.06767 0.00087 0.00000 0.04383 0.04388 -0.02378 D58 1.07915 0.00229 0.00000 0.03692 0.03679 1.11594 D59 -1.87222 0.00111 0.00000 0.02134 0.02131 -1.85091 D60 -1.56804 -0.00013 0.00000 -0.00685 -0.00614 -1.57418 D61 -1.02326 0.00014 0.00000 -0.02194 -0.02141 -1.04467 D62 2.58130 0.00019 0.00000 0.00170 0.00222 2.58352 D63 3.12608 0.00045 0.00000 -0.01338 -0.01305 3.11303 D64 0.54427 -0.00092 0.00000 -0.01776 -0.01732 0.52695 D65 -1.23995 0.00077 0.00000 -0.00484 -0.00426 -1.24421 D66 0.57285 -0.00089 0.00000 -0.00802 -0.00766 0.56520 D67 -1.21137 0.00080 0.00000 0.00490 0.00541 -1.20596 D68 0.04799 -0.00066 0.00000 0.00268 0.00313 0.05112 D69 -1.73624 0.00103 0.00000 0.01560 0.01620 -1.72004 D70 -0.40533 0.00227 0.00000 0.06088 0.06018 -0.34515 D71 1.30097 -0.00037 0.00000 0.04030 0.03975 1.34072 D72 -0.13236 -0.00218 0.00000 -0.05635 -0.05660 -0.18895 D73 -2.23974 -0.00151 0.00000 -0.04012 -0.04397 -2.28371 D74 2.07765 -0.00237 0.00000 -0.09193 -0.09051 1.98714 Item Value Threshold Converged? Maximum Force 0.009619 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.126186 0.001800 NO RMS Displacement 0.028212 0.001200 NO Predicted change in Energy=-5.101330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063283 0.149125 0.064871 2 6 0 0.251315 -0.321158 0.350317 3 6 0 1.200198 0.590568 1.005683 4 6 0 0.944096 2.028816 0.777009 5 6 0 -0.029677 2.260888 -0.305515 6 6 0 -1.212559 1.472264 -0.289715 7 1 0 -1.886707 -0.552324 -0.034597 8 1 0 0.376759 -1.371839 0.599248 9 1 0 -0.053816 3.249814 -0.751333 10 1 0 -2.139618 1.859427 -0.698474 11 8 0 0.953140 1.354943 -1.729923 12 16 0 1.323452 -0.148036 -1.604500 13 8 0 2.710658 -0.424313 -1.151075 14 6 0 1.520213 3.055063 1.424957 15 1 0 1.338666 4.082582 1.128187 16 1 0 2.165772 2.896360 2.282176 17 6 0 2.368027 0.112255 1.478857 18 1 0 3.138497 0.777573 1.850297 19 1 0 2.571029 -0.952430 1.507379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425067 0.000000 3 C 2.490652 1.470077 0.000000 4 C 2.840765 2.486843 1.478661 0.000000 5 C 2.380141 2.678812 2.453936 1.474432 0.000000 6 C 1.377937 2.401860 2.876950 2.469577 1.421756 7 H 1.086255 2.184659 3.452154 3.915920 3.381733 8 H 2.161623 1.087030 2.166629 3.452235 3.765700 9 H 3.361470 3.749478 3.425091 2.196018 1.085040 10 H 2.160168 3.401688 3.958350 3.422724 2.183447 11 O 2.956560 2.762114 2.851114 2.595938 1.953357 12 S 2.927731 2.236238 2.715472 3.248720 3.053069 13 O 4.006244 2.883260 2.821893 3.585539 3.928703 14 C 4.119315 3.763485 2.520304 1.343477 2.455077 15 H 4.729914 4.602211 3.496905 2.120606 2.691920 16 H 4.784406 4.213033 2.806857 2.123830 3.452530 17 C 3.711416 2.437605 1.347777 2.488650 3.680977 18 H 4.608433 3.434089 2.122580 2.744623 4.109145 19 H 4.062324 2.668026 2.124080 3.473928 4.513941 6 7 8 9 10 6 C 0.000000 7 H 2.149073 0.000000 8 H 3.377145 2.489306 0.000000 9 H 2.171511 4.281291 4.834165 0.000000 10 H 1.084628 2.514208 4.296199 2.507297 0.000000 11 O 2.603501 3.817922 3.632162 2.358418 3.299022 12 S 3.284111 3.596271 2.692663 3.764325 4.104101 13 O 4.441912 4.732724 3.067332 4.615336 5.380102 14 C 3.593521 5.172102 4.646154 2.692905 4.396916 15 H 3.915732 5.765193 5.563790 2.482963 4.514152 16 H 4.478370 5.803744 4.924464 3.775405 5.338154 17 C 4.218776 4.564534 2.634654 4.547895 5.302099 18 H 4.898361 5.529388 3.716490 4.803262 5.960298 19 H 4.839857 4.733833 2.411519 5.445222 5.912911 11 12 13 14 15 11 O 0.000000 12 S 1.552999 0.000000 13 O 2.567038 1.485350 0.000000 14 C 3.628394 4.413181 4.489895 0.000000 15 H 3.969564 5.036461 5.233498 1.084817 0.000000 16 H 4.465801 5.008403 4.807388 1.084784 1.850113 17 C 3.720544 3.265882 2.705891 3.062974 4.116558 18 H 4.234043 4.010831 3.261259 2.826078 3.831961 19 H 4.292046 3.447795 2.713997 4.143791 5.197485 16 17 18 19 16 H 0.000000 17 C 2.904732 0.000000 18 H 2.371070 1.083623 0.000000 19 H 3.946863 1.084240 1.852707 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 -0.332302 -1.536353 1.381315 2 6 0 0.313327 -0.266352 1.348530 3 6 0 -0.409125 0.877988 0.774354 4 6 0 -1.440911 0.527635 -0.225199 5 6 0 -1.337468 -0.873696 -0.671877 6 6 0 -1.169551 -1.861871 0.336440 7 1 0 -0.038925 -2.281498 2.115235 8 1 0 0.999119 -0.019302 2.154935 9 1 0 -1.830107 -1.138646 -1.601619 10 1 0 -1.548376 -2.867871 0.191966 11 8 0 0.489282 -0.787427 -1.358275 12 16 0 1.667724 -0.394390 -0.426287 13 8 0 2.098457 1.024574 -0.511580 14 6 0 -2.374167 1.350969 -0.731246 15 1 0 -3.035009 1.031187 -1.529905 16 1 0 -2.518427 2.353968 -0.344025 17 6 0 0.084794 2.123063 0.923805 18 1 0 -0.354584 2.967713 0.406357 19 1 0 0.933235 2.319212 1.569754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3747467 1.1137985 0.9056498 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 727.7456536534 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.17D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.009145 0.010271 -0.018318 Ang= 2.63 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.167459462 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0065 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 0.001415688 0.002617112 -0.000058830 2 6 -0.007013422 -0.004305793 0.009548019 3 6 0.001585123 -0.000851606 0.001503555 4 6 0.002461268 0.000102094 -0.001751321 5 6 -0.000778905 -0.001243126 0.003234650 6 6 0.001291763 -0.000363891 -0.000305340 7 1 0.000200924 -0.000106714 -0.000299105 8 1 -0.000334461 -0.000356684 -0.001329212 9 1 -0.000422346 0.000363779 0.000698017 10 1 0.000216805 -0.000456530 -0.000797038 11 8 -0.002111716 0.006342267 -0.009194224 12 16 0.002886575 -0.003339730 -0.005272200 13 8 0.002497320 0.000343827 -0.003995950 14 6 -0.001320162 0.000546811 0.000998080 15 1 -0.000336929 0.000122413 0.000134277 16 1 0.000478185 -0.000035583 -0.000402860 17 6 -0.001740451 0.000446638 0.006437206 18 1 0.001690277 -0.000689630 -0.001454091 19 1 -0.000665534 0.000864346 0.002306368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009548019 RMS 0.002840033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005998893 RMS 0.001095218 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 --- -0.00721 0.00602 0.00847 0.00938 0.01221 Eigenvalues --- 0.01330 0.01446 0.01543 0.01649 0.01785 Eigenvalues --- 0.01894 0.02140 0.02163 0.02297 0.02740 Eigenvalues --- 0.03514 0.03747 0.04741 0.04965 0.05160 Eigenvalues --- 0.05409 0.06224 0.07326 0.08288 0.09686 Eigenvalues --- 0.10899 0.10964 0.11597 0.12018 0.12264 Eigenvalues --- 0.12764 0.13494 0.14744 0.21072 0.23959 Eigenvalues --- 0.27469 0.32430 0.34919 0.35099 0.35211 Eigenvalues --- 0.35659 0.36055 0.36476 0.36722 0.37198 Eigenvalues --- 0.42899 0.47709 0.47883 0.49985 0.52116 Eigenvalues --- 0.69534 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 0.49333 0.32744 -0.22652 -0.21426 0.21408 D55 D1 D53 D52 D4 1 0.20149 -0.19234 0.18554 0.18217 -0.17621 RFO step: Lambda0=6.298600245D-04 Lambda=-5.67614149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.03070642 RMS(Int)= 0.00097301 Iteration 2 RMS(Cart)= 0.00070531 RMS(Int)= 0.00048704 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00048704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69299 -0.00119 0.00000 0.00527 0.00539 2.69838 R2 2.60392 -0.00093 0.00000 -0.00986 -0.00961 2.59432 R3 2.05273 -0.00006 0.00000 0.00006 0.00006 2.05279 R4 2.77804 0.00217 0.00000 -0.00587 -0.00607 2.77197 R5 2.05419 0.00000 0.00000 -0.00131 -0.00131 2.05288 R6 4.22588 0.00600 0.00000 0.07860 0.07857 4.30445 R7 2.79426 0.00069 0.00000 0.00470 0.00554 2.79981 R8 5.38782 0.00492 0.00000 0.15526 0.15384 5.54167 R9 2.54693 0.00088 0.00000 -0.00095 -0.00077 2.54616 R10 2.78627 -0.00115 0.00000 0.00255 0.00379 2.79006 R11 4.90561 0.00159 0.00000 0.04865 0.04850 4.95411 R12 2.53880 0.00033 0.00000 -0.00150 -0.00150 2.53731 R13 2.68673 -0.00108 0.00000 0.01523 0.01534 2.70206 R14 2.05043 0.00005 0.00000 -0.00007 -0.00007 2.05035 R15 3.69131 0.00127 0.00000 -0.11874 -0.11804 3.57327 R16 2.04965 -0.00005 0.00000 -0.00054 -0.00054 2.04911 R17 2.93474 0.00405 0.00000 0.02920 0.02893 2.96367 R18 2.80690 0.00166 0.00000 0.00289 0.00281 2.80971 R19 5.11339 0.00509 0.00000 0.15461 0.15466 5.26805 R20 2.05001 0.00014 0.00000 0.00041 0.00041 2.05042 R21 2.04995 -0.00003 0.00000 0.00006 0.00006 2.05000 R22 2.04775 0.00028 0.00000 0.00064 0.00064 2.04839 R23 2.04892 -0.00091 0.00000 0.00002 0.00002 2.04894 A1 2.05823 0.00059 0.00000 0.00044 0.00063 2.05887 A2 2.09962 -0.00042 0.00000 -0.00353 -0.00355 2.09607 A3 2.11109 -0.00017 0.00000 0.00301 0.00288 2.11397 A4 2.07152 -0.00056 0.00000 -0.00224 -0.00237 2.06915 A5 2.06156 0.00031 0.00000 0.00304 0.00307 2.06463 A6 1.81484 -0.00051 0.00000 -0.01863 -0.01862 1.79622 A7 2.00741 0.00084 0.00000 0.01049 0.01029 2.01770 A8 1.60303 -0.00076 0.00000 -0.00608 -0.00627 1.59676 A9 1.79229 0.00020 0.00000 0.00520 0.00540 1.79768 A10 2.00700 -0.00021 0.00000 -0.00588 -0.00619 2.00081 A11 1.24781 0.00082 0.00000 -0.00407 -0.00431 1.24350 A12 2.08944 0.00002 0.00000 0.01287 0.01236 2.10179 A13 2.15263 0.00034 0.00000 -0.00421 -0.00345 2.14918 A14 2.10259 0.00064 0.00000 0.04685 0.04665 2.14924 A15 1.96170 0.00023 0.00000 -0.00232 -0.00207 1.95963 A16 2.20699 -0.00006 0.00000 -0.00126 -0.00289 2.20410 A17 2.11423 -0.00014 0.00000 0.00430 0.00518 2.11941 A18 2.29502 -0.00062 0.00000 0.01962 0.01861 2.31363 A19 2.04206 0.00030 0.00000 -0.01597 -0.01708 2.02498 A20 2.04858 -0.00029 0.00000 -0.00402 -0.00447 2.04411 A21 2.08473 -0.00004 0.00000 -0.00558 -0.00573 2.07900 A22 1.74107 0.00027 0.00000 0.01376 0.01324 1.75431 A23 1.70549 -0.00082 0.00000 -0.02956 -0.02984 1.67565 A24 2.03236 0.00070 0.00000 -0.00628 -0.00616 2.02621 A25 2.13215 -0.00039 0.00000 0.00434 0.00429 2.13644 A26 2.10474 -0.00027 0.00000 -0.00062 -0.00083 2.10391 A27 1.01016 -0.00107 0.00000 -0.02508 -0.02626 0.98389 A28 1.20508 -0.00015 0.00000 -0.03063 -0.03001 1.17508 A29 1.74575 -0.00047 0.00000 -0.04592 -0.04571 1.70005 A30 2.10590 -0.00114 0.00000 -0.02892 -0.03100 2.07490 A31 1.60200 -0.00018 0.00000 0.01667 0.01606 1.61806 A32 1.73809 -0.00015 0.00000 0.00764 0.00768 1.74576 A33 2.01236 0.00009 0.00000 0.01174 0.01142 2.02378 A34 1.71283 -0.00004 0.00000 -0.00780 -0.00825 1.70458 A35 2.11744 -0.00009 0.00000 -0.00028 -0.00029 2.11715 A36 2.12299 0.00005 0.00000 -0.00205 -0.00207 2.12093 A37 2.04243 0.00005 0.00000 0.00258 0.00256 2.04499 A38 1.40896 -0.00024 0.00000 -0.03738 -0.03737 1.37159 A39 2.11593 0.00073 0.00000 0.01140 0.01034 2.12627 A40 2.11760 0.00012 0.00000 -0.00475 -0.00449 2.11310 A41 1.94429 -0.00109 0.00000 -0.04822 -0.04770 1.89659 A42 1.37672 0.00138 0.00000 0.05784 0.05772 1.43444 A43 2.04965 -0.00085 0.00000 -0.00651 -0.00610 2.04355 D1 0.60901 -0.00103 0.00000 0.01293 0.01292 0.62193 D2 -3.10796 0.00032 0.00000 0.03697 0.03675 -3.07121 D3 -1.13680 0.00038 0.00000 0.03214 0.03219 -1.10461 D4 -2.71141 -0.00103 0.00000 0.01283 0.01305 -2.69836 D5 -0.14519 0.00032 0.00000 0.03687 0.03688 -0.10831 D6 1.82597 0.00038 0.00000 0.03204 0.03232 1.85829 D7 -0.02632 -0.00002 0.00000 0.01593 0.01646 -0.00986 D8 2.93755 0.00021 0.00000 -0.00042 0.00004 2.93760 D9 -2.98786 0.00001 0.00000 0.01673 0.01702 -2.97084 D10 -0.02398 0.00024 0.00000 0.00039 0.00060 -0.02338 D11 -0.45396 0.00084 0.00000 -0.01515 -0.01527 -0.46923 D12 -1.31780 0.00128 0.00000 0.02588 0.02566 -1.29213 D13 2.95600 0.00015 0.00000 -0.02503 -0.02526 2.93075 D14 -3.03741 -0.00032 0.00000 -0.03625 -0.03631 -3.07372 D15 2.38194 0.00011 0.00000 0.00478 0.00462 2.38656 D16 0.37255 -0.00101 0.00000 -0.04613 -0.04630 0.32625 D17 1.41444 -0.00031 0.00000 -0.04071 -0.04084 1.37360 D18 0.55061 0.00013 0.00000 0.00032 0.00009 0.55070 D19 -1.45878 -0.00100 0.00000 -0.05059 -0.05083 -1.50961 D20 0.95141 -0.00093 0.00000 -0.04865 -0.04888 0.90252 D21 2.97657 -0.00089 0.00000 -0.03239 -0.03279 2.94378 D22 -1.14646 -0.00001 0.00000 -0.04105 -0.04138 -1.18784 D23 0.87870 0.00003 0.00000 -0.02478 -0.02529 0.85341 D24 3.10928 -0.00071 0.00000 -0.05105 -0.05114 3.05813 D25 -1.14875 -0.00067 0.00000 -0.03478 -0.03505 -1.18380 D26 -0.22447 0.00028 0.00000 -0.00816 -0.00815 -0.23262 D27 2.94166 -0.00083 0.00000 -0.04197 -0.04181 2.89984 D28 2.63786 0.00093 0.00000 0.00505 0.00485 2.64270 D29 -0.47920 -0.00018 0.00000 -0.02876 -0.02882 -0.50802 D30 1.71975 -0.00065 0.00000 0.01787 0.01865 1.73840 D31 -0.93790 -0.00044 0.00000 -0.02876 -0.02947 -0.96737 D32 -2.57066 -0.00028 0.00000 0.02604 0.02682 -2.54384 D33 1.05488 -0.00008 0.00000 -0.02059 -0.02130 1.03358 D34 1.09230 0.00122 0.00000 0.05263 0.05262 1.14492 D35 3.00297 -0.00017 0.00000 -0.02522 -0.02527 2.97770 D36 -0.14415 -0.00027 0.00000 0.00575 0.00578 -0.13837 D37 -1.75750 0.00056 0.00000 0.04183 0.04188 -1.71561 D38 0.15317 -0.00082 0.00000 -0.03602 -0.03600 0.11716 D39 -2.99395 -0.00092 0.00000 -0.00506 -0.00496 -2.99891 D40 -0.39015 -0.00017 0.00000 0.02645 0.02612 -0.36403 D41 1.52051 -0.00155 0.00000 -0.05140 -0.05176 1.46875 D42 -1.62660 -0.00165 0.00000 -0.02043 -0.02072 -1.64732 D43 0.80641 -0.00105 0.00000 0.03218 0.03194 0.83836 D44 -2.81911 -0.00113 0.00000 -0.02263 -0.02272 -2.84183 D45 -2.35824 -0.00001 0.00000 0.06387 0.06363 -2.29461 D46 0.29943 -0.00008 0.00000 0.00906 0.00896 0.30839 D47 2.28431 0.00071 0.00000 0.01699 0.01829 2.30260 D48 3.04199 0.00111 0.00000 0.03780 0.03795 3.07994 D49 -0.12768 0.00127 0.00000 0.04888 0.04903 -0.07865 D50 -0.07310 -0.00009 0.00000 0.00137 0.00154 -0.07156 D51 3.04041 0.00006 0.00000 0.01245 0.01262 3.05304 D52 0.96920 -0.00040 0.00000 -0.06952 -0.06984 0.89936 D53 -2.20048 -0.00024 0.00000 -0.05844 -0.05876 -2.25923 D54 -0.69286 0.00052 0.00000 -0.03602 -0.03598 -0.72884 D55 2.62347 0.00031 0.00000 -0.02050 -0.02046 2.60301 D56 2.94307 0.00066 0.00000 0.01961 0.01957 2.96264 D57 -0.02378 0.00045 0.00000 0.03513 0.03509 0.01130 D58 1.11594 0.00149 0.00000 0.04806 0.04872 1.16466 D59 -1.85091 0.00128 0.00000 0.06357 0.06424 -1.78667 D60 -1.57418 0.00000 0.00000 -0.00509 -0.00563 -1.57981 D61 -1.04467 -0.00020 0.00000 -0.07390 -0.07411 -1.11879 D62 2.58352 0.00021 0.00000 0.00556 0.00550 2.58901 D63 3.11303 0.00001 0.00000 -0.06325 -0.06299 3.05004 D64 0.52695 -0.00003 0.00000 -0.00027 -0.00027 0.52667 D65 -1.24421 0.00022 0.00000 -0.01842 -0.01849 -1.26270 D66 0.56520 0.00007 0.00000 0.02464 0.02451 0.58971 D67 -1.20596 0.00032 0.00000 0.00648 0.00629 -1.19967 D68 0.05112 0.00046 0.00000 0.06239 0.06246 0.11358 D69 -1.72004 0.00071 0.00000 0.04424 0.04425 -1.67579 D70 -0.34515 0.00006 0.00000 0.03004 0.02941 -0.31574 D71 1.34072 -0.00020 0.00000 0.05528 0.05419 1.39491 D72 -0.18895 -0.00020 0.00000 -0.03332 -0.03247 -0.22143 D73 -2.28371 -0.00085 0.00000 -0.03035 -0.03171 -2.31542 D74 1.98714 -0.00045 0.00000 -0.04460 -0.04440 1.94274 Item Value Threshold Converged? Maximum Force 0.005999 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.137672 0.001800 NO RMS Displacement 0.030880 0.001200 NO Predicted change in Energy=-2.633558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062717 0.153772 0.085359 2 6 0 0.251094 -0.328335 0.368965 3 6 0 1.205703 0.577596 1.016806 4 6 0 0.963255 2.016544 0.760358 5 6 0 0.005730 2.235069 -0.342030 6 6 0 -1.199715 1.467977 -0.287225 7 1 0 -1.892571 -0.542418 0.003619 8 1 0 0.374076 -1.382827 0.599296 9 1 0 -0.017454 3.223770 -0.788303 10 1 0 -2.123399 1.863118 -0.695235 11 8 0 0.888604 1.387879 -1.783656 12 16 0 1.315455 -0.113725 -1.633416 13 8 0 2.719805 -0.351460 -1.206840 14 6 0 1.511703 3.045714 1.425804 15 1 0 1.320145 4.072731 1.132813 16 1 0 2.151642 2.887526 2.287358 17 6 0 2.362228 0.103758 1.520129 18 1 0 3.147890 0.764877 1.867450 19 1 0 2.554687 -0.961985 1.572597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427921 0.000000 3 C 2.488564 1.466863 0.000000 4 C 2.833744 2.481697 1.481594 0.000000 5 C 2.378243 2.671471 2.456336 1.476437 0.000000 6 C 1.372853 2.400452 2.877380 2.465116 1.429871 7 H 1.086287 2.185088 3.446779 3.908540 3.381931 8 H 2.165558 1.086338 2.170064 3.453810 3.756454 9 H 3.358683 3.745509 3.428814 2.194888 1.085001 10 H 2.157832 3.401942 3.958102 3.416098 2.190044 11 O 2.970503 2.825878 2.932524 2.621602 1.890894 12 S 2.946429 2.277817 2.741103 3.223701 2.983268 13 O 4.028959 2.928862 2.846094 3.544402 3.847627 14 C 4.097287 3.753698 2.520421 1.342685 2.459743 15 H 4.704618 4.593007 3.498932 2.119905 2.698120 16 H 4.759655 4.199295 2.800872 2.121934 3.456056 17 C 3.713666 2.443107 1.347370 2.488600 3.682826 18 H 4.612863 3.439767 2.128558 2.750446 4.112959 19 H 4.067235 2.675216 2.121078 3.473331 4.514879 6 7 8 9 10 6 C 0.000000 7 H 2.146237 0.000000 8 H 3.374882 2.489740 0.000000 9 H 2.175230 4.281049 4.826952 0.000000 10 H 1.084343 2.515608 4.295271 2.508991 0.000000 11 O 2.570368 3.828228 3.690530 2.276437 3.237695 12 S 3.261915 3.626995 2.735292 3.691847 4.076004 13 O 4.417995 4.772388 3.135011 4.522171 5.350021 14 C 3.574284 5.146493 4.646427 2.696719 4.371648 15 H 3.892422 5.735524 5.562626 2.490099 4.481311 16 H 4.458160 5.773703 4.923943 3.778588 5.312368 17 C 4.220789 4.562967 2.647757 4.552606 5.303210 18 H 4.902922 5.530744 3.730267 4.808179 5.963219 19 H 4.843469 4.734536 2.424765 5.450716 5.916820 11 12 13 14 15 11 O 0.000000 12 S 1.568308 0.000000 13 O 2.590621 1.486837 0.000000 14 C 3.665692 4.402203 4.464428 0.000000 15 H 3.987536 5.017814 5.196777 1.085035 0.000000 16 H 4.518557 5.007912 4.798256 1.084814 1.851775 17 C 3.838688 3.329847 2.787732 3.063885 4.121734 18 H 4.338557 4.047940 3.298595 2.841545 3.849966 19 H 4.422909 3.540305 2.850487 4.143792 5.202487 16 17 18 19 16 H 0.000000 17 C 2.895229 0.000000 18 H 2.382115 1.083962 0.000000 19 H 3.935997 1.084252 1.849562 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 -0.305197 -1.487482 1.443917 2 6 0 0.279108 -0.185528 1.394296 3 6 0 -0.476447 0.898225 0.756878 4 6 0 -1.433930 0.454939 -0.283239 5 6 0 -1.211580 -0.947556 -0.687512 6 6 0 -1.067970 -1.891889 0.376510 7 1 0 -0.011203 -2.187227 2.221056 8 1 0 0.937532 0.114607 2.204560 9 1 0 -1.658129 -1.269502 -1.622483 10 1 0 -1.390757 -2.919180 0.248910 11 8 0 0.565427 -0.878960 -1.330179 12 16 0 1.691320 -0.328808 -0.387159 13 8 0 2.039207 1.106654 -0.557767 14 6 0 -2.416384 1.192505 -0.825073 15 1 0 -3.037765 0.803465 -1.624970 16 1 0 -2.633154 2.195245 -0.472448 17 6 0 -0.082755 2.179067 0.897793 18 1 0 -0.528959 2.980997 0.320919 19 1 0 0.715177 2.447286 1.581141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3491591 1.1134314 0.9107866 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 726.1013607879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.25D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 0.019335 0.011257 -0.026181 Ang= 3.95 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.169895751 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0066 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 0.000892352 0.001099607 -0.000899210 2 6 -0.004671446 -0.002371462 0.005443021 3 6 0.002907679 0.001048175 -0.000330300 4 6 0.002205374 -0.001613344 -0.000432461 5 6 -0.000698351 0.001250846 -0.002399509 6 6 0.001157320 0.000167770 -0.000790690 7 1 0.000000410 0.000033609 -0.000195464 8 1 0.000084104 -0.000456475 -0.000909326 9 1 -0.001181351 0.000861241 0.002021127 10 1 -0.000102232 -0.000339561 -0.000212703 11 8 -0.001719874 0.003565012 0.001275571 12 16 0.001124789 -0.006258413 -0.005289090 13 8 0.000702668 0.003247095 -0.002024175 14 6 -0.000439528 0.000449071 -0.000472741 15 1 0.000272706 0.000019338 -0.000074681 16 1 -0.000329901 0.000129055 0.000200928 17 6 0.000080749 -0.000950157 0.003532834 18 1 0.000413568 -0.000265724 -0.000755679 19 1 -0.000699036 0.000384317 0.002312552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006258413 RMS 0.001948316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340110 RMS 0.000761341 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 --- -0.00702 0.00460 0.00759 0.01010 0.01220 Eigenvalues --- 0.01281 0.01430 0.01541 0.01666 0.01789 Eigenvalues --- 0.01968 0.02128 0.02181 0.02306 0.02794 Eigenvalues --- 0.03512 0.03707 0.04673 0.04997 0.05164 Eigenvalues --- 0.05392 0.06189 0.07292 0.08280 0.09660 Eigenvalues --- 0.10877 0.10955 0.11548 0.11865 0.12254 Eigenvalues --- 0.12699 0.13270 0.14699 0.20885 0.23832 Eigenvalues --- 0.27426 0.32119 0.34919 0.35097 0.35209 Eigenvalues --- 0.35657 0.36054 0.36469 0.36721 0.37173 Eigenvalues --- 0.42661 0.47632 0.47802 0.49907 0.52102 Eigenvalues --- 0.69378 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 0.49746 0.31099 -0.21868 -0.21126 0.20838 D53 D55 D52 D1 D4 1 0.20838 0.20665 0.19972 -0.18617 -0.17912 RFO step: Lambda0=9.535561856D-05 Lambda=-3.72044700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.03760262 RMS(Int)= 0.00162979 Iteration 2 RMS(Cart)= 0.00134440 RMS(Int)= 0.00072786 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00072786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69838 -0.00005 0.00000 -0.00251 -0.00251 2.69587 R2 2.59432 0.00049 0.00000 0.00585 0.00592 2.60023 R3 2.05279 -0.00001 0.00000 0.00053 0.00053 2.05331 R4 2.77197 0.00246 0.00000 -0.00653 -0.00668 2.76529 R5 2.05288 0.00026 0.00000 -0.00008 -0.00008 2.05281 R6 4.30445 0.00276 0.00000 0.14965 0.14928 4.45373 R7 2.79981 0.00038 0.00000 0.00345 0.00409 2.80389 R8 5.54167 0.00140 0.00000 0.10242 0.10103 5.64270 R9 2.54616 0.00096 0.00000 0.00598 0.00596 2.55212 R10 2.79006 0.00098 0.00000 0.01285 0.01379 2.80385 R11 4.95411 -0.00043 0.00000 0.00854 0.00811 4.96222 R12 2.53731 0.00008 0.00000 0.00087 0.00087 2.53818 R13 2.70206 -0.00057 0.00000 0.00692 0.00699 2.70906 R14 2.05035 -0.00002 0.00000 -0.00033 -0.00033 2.05003 R15 3.57327 -0.00040 0.00000 -0.07997 -0.07957 3.49370 R16 2.04911 0.00004 0.00000 0.00001 0.00001 2.04912 R17 2.96367 0.00283 0.00000 0.00955 0.00932 2.97299 R18 2.80971 0.00026 0.00000 -0.00334 -0.00320 2.80652 R19 5.26805 0.00334 0.00000 0.11703 0.11817 5.38622 R20 2.05042 -0.00001 0.00000 0.00009 0.00009 2.05051 R21 2.05000 -0.00005 0.00000 0.00066 0.00066 2.05066 R22 2.04839 -0.00010 0.00000 -0.00073 -0.00073 2.04766 R23 2.04894 -0.00039 0.00000 0.00274 0.00274 2.05168 A1 2.05887 0.00053 0.00000 0.00861 0.00868 2.06755 A2 2.09607 -0.00018 0.00000 -0.00246 -0.00258 2.09349 A3 2.11397 -0.00031 0.00000 -0.00274 -0.00291 2.11106 A4 2.06915 -0.00022 0.00000 0.00444 0.00429 2.07344 A5 2.06463 0.00059 0.00000 0.00914 0.00877 2.07340 A6 1.79622 -0.00067 0.00000 -0.02795 -0.02767 1.76856 A7 2.01770 0.00012 0.00000 0.00903 0.00862 2.02632 A8 1.59676 -0.00012 0.00000 -0.01922 -0.01998 1.57678 A9 1.79768 -0.00016 0.00000 0.00511 0.00551 1.80319 A10 2.00081 -0.00042 0.00000 -0.00384 -0.00375 1.99706 A11 1.24350 0.00005 0.00000 0.00286 0.00328 1.24678 A12 2.10179 0.00020 0.00000 0.00404 0.00323 2.10502 A13 2.14918 0.00033 0.00000 0.00395 0.00445 2.15363 A14 2.14924 0.00077 0.00000 0.04355 0.04257 2.19182 A15 1.95963 0.00077 0.00000 0.01313 0.01314 1.97277 A16 2.20410 -0.00012 0.00000 -0.00850 -0.00964 2.19446 A17 2.11941 -0.00066 0.00000 -0.00498 -0.00466 2.11475 A18 2.31363 -0.00013 0.00000 0.01802 0.01709 2.33072 A19 2.02498 0.00000 0.00000 -0.01441 -0.01477 2.01020 A20 2.04411 -0.00005 0.00000 -0.02035 -0.02191 2.02220 A21 2.07900 -0.00004 0.00000 -0.00523 -0.00629 2.07272 A22 1.75431 -0.00053 0.00000 -0.00394 -0.00362 1.75069 A23 1.67565 0.00109 0.00000 0.04455 0.04496 1.72062 A24 2.02621 0.00049 0.00000 0.00044 0.00066 2.02686 A25 2.13644 -0.00042 0.00000 -0.00345 -0.00353 2.13291 A26 2.10391 0.00000 0.00000 0.00260 0.00246 2.10637 A27 0.98389 0.00037 0.00000 -0.01012 -0.01029 0.97361 A28 1.17508 0.00060 0.00000 -0.00341 -0.00374 1.17134 A29 1.70005 0.00056 0.00000 -0.01602 -0.01732 1.68272 A30 2.07490 0.00088 0.00000 0.01191 0.00964 2.08454 A31 1.61806 -0.00090 0.00000 -0.01444 -0.01415 1.60391 A32 1.74576 -0.00001 0.00000 0.00692 0.00534 1.75111 A33 2.02378 -0.00131 0.00000 -0.03694 -0.03739 1.98639 A34 1.70458 0.00067 0.00000 0.01088 0.00921 1.71380 A35 2.11715 0.00008 0.00000 0.00052 0.00052 2.11766 A36 2.12093 0.00007 0.00000 0.00023 0.00023 2.12116 A37 2.04499 -0.00015 0.00000 -0.00073 -0.00073 2.04426 A38 1.37159 -0.00078 0.00000 -0.03701 -0.03812 1.33347 A39 2.12627 -0.00039 0.00000 -0.00736 -0.00960 2.11667 A40 2.11310 0.00070 0.00000 -0.00095 -0.00069 2.11241 A41 1.89659 -0.00035 0.00000 -0.09357 -0.09301 1.80358 A42 1.43444 0.00174 0.00000 0.12457 0.12480 1.55924 A43 2.04355 -0.00031 0.00000 0.00824 0.01021 2.05376 D1 0.62193 -0.00086 0.00000 -0.02322 -0.02343 0.59850 D2 -3.07121 0.00012 0.00000 0.02285 0.02289 -3.04832 D3 -1.10461 -0.00026 0.00000 0.01449 0.01492 -1.08969 D4 -2.69836 -0.00063 0.00000 -0.00236 -0.00256 -2.70091 D5 -0.10831 0.00035 0.00000 0.04371 0.04376 -0.06455 D6 1.85829 -0.00002 0.00000 0.03534 0.03579 1.89408 D7 -0.00986 0.00004 0.00000 0.02848 0.02864 0.01878 D8 2.93760 0.00044 0.00000 0.02640 0.02653 2.96413 D9 -2.97084 -0.00021 0.00000 0.00735 0.00750 -2.96333 D10 -0.02338 0.00019 0.00000 0.00527 0.00539 -0.01799 D11 -0.46923 0.00085 0.00000 0.00851 0.00867 -0.46056 D12 -1.29213 0.00127 0.00000 0.04295 0.04260 -1.24953 D13 2.93075 0.00037 0.00000 -0.00875 -0.00829 2.92246 D14 -3.07372 -0.00025 0.00000 -0.03644 -0.03652 -3.11024 D15 2.38656 0.00017 0.00000 -0.00200 -0.00259 2.38397 D16 0.32625 -0.00073 0.00000 -0.05370 -0.05348 0.27278 D17 1.37360 -0.00003 0.00000 -0.03390 -0.03386 1.33974 D18 0.55070 0.00039 0.00000 0.00054 0.00008 0.55078 D19 -1.50961 -0.00051 0.00000 -0.05116 -0.05081 -1.56042 D20 0.90252 -0.00014 0.00000 -0.04604 -0.04570 0.85683 D21 2.94378 -0.00169 0.00000 -0.08614 -0.08640 2.85738 D22 -1.18784 0.00022 0.00000 -0.04079 -0.04112 -1.22896 D23 0.85341 -0.00132 0.00000 -0.08089 -0.08183 0.77159 D24 3.05813 0.00015 0.00000 -0.04567 -0.04541 3.01272 D25 -1.18380 -0.00139 0.00000 -0.08577 -0.08611 -1.26991 D26 -0.23262 0.00015 0.00000 0.00147 0.00155 -0.23107 D27 2.89984 -0.00034 0.00000 -0.04194 -0.04172 2.85812 D28 2.64270 0.00062 0.00000 0.01923 0.01879 2.66149 D29 -0.50802 0.00013 0.00000 -0.02418 -0.02449 -0.53251 D30 1.73840 -0.00011 0.00000 0.01518 0.01484 1.75325 D31 -0.96737 -0.00011 0.00000 -0.04984 -0.05051 -1.01788 D32 -2.54384 0.00010 0.00000 0.01840 0.01830 -2.52553 D33 1.03358 0.00011 0.00000 -0.04663 -0.04705 0.98653 D34 1.14492 0.00081 0.00000 0.09430 0.09341 1.23833 D35 2.97770 -0.00005 0.00000 -0.03736 -0.03743 2.94026 D36 -0.13837 -0.00051 0.00000 -0.03389 -0.03401 -0.17238 D37 -1.71561 0.00041 0.00000 0.07670 0.07614 -1.63947 D38 0.11716 -0.00046 0.00000 -0.05496 -0.05470 0.06246 D39 -2.99891 -0.00092 0.00000 -0.05149 -0.05128 -3.05018 D40 -0.36403 0.00020 0.00000 0.06419 0.06315 -0.30088 D41 1.46875 -0.00066 0.00000 -0.06747 -0.06769 1.40106 D42 -1.64732 -0.00112 0.00000 -0.06400 -0.06427 -1.71159 D43 0.83836 -0.00096 0.00000 -0.00566 -0.00594 0.83241 D44 -2.84183 -0.00115 0.00000 -0.07977 -0.07906 -2.92090 D45 -2.29461 -0.00050 0.00000 0.03538 0.03514 -2.25947 D46 0.30839 -0.00069 0.00000 -0.03873 -0.03798 0.27041 D47 2.30260 0.00050 0.00000 -0.00994 -0.00913 2.29347 D48 3.07994 0.00033 0.00000 0.00668 0.00642 3.08636 D49 -0.07865 0.00025 0.00000 0.00811 0.00785 -0.07080 D50 -0.07156 -0.00019 0.00000 -0.04032 -0.04005 -0.11160 D51 3.05304 -0.00027 0.00000 -0.03889 -0.03861 3.01442 D52 0.89936 -0.00059 0.00000 -0.08387 -0.08389 0.81547 D53 -2.25923 -0.00066 0.00000 -0.08244 -0.08245 -2.34169 D54 -0.72884 0.00088 0.00000 -0.00693 -0.00669 -0.73552 D55 2.60301 0.00055 0.00000 -0.00417 -0.00390 2.59912 D56 2.96264 0.00108 0.00000 0.07370 0.07382 3.03645 D57 0.01130 0.00075 0.00000 0.07646 0.07660 0.08791 D58 1.16466 0.00012 0.00000 0.02485 0.02463 1.18929 D59 -1.78667 -0.00022 0.00000 0.02761 0.02742 -1.75925 D60 -1.57981 -0.00003 0.00000 0.00179 0.00244 -1.57737 D61 -1.11879 0.00034 0.00000 -0.06502 -0.06556 -1.18435 D62 2.58901 -0.00017 0.00000 -0.00432 -0.00318 2.58583 D63 3.05004 0.00020 0.00000 -0.07112 -0.07118 2.97886 D64 0.52667 0.00017 0.00000 -0.00144 -0.00174 0.52494 D65 -1.26270 0.00085 0.00000 0.00392 0.00450 -1.25820 D66 0.58971 0.00016 0.00000 0.03159 0.03092 0.62063 D67 -1.19967 0.00084 0.00000 0.03695 0.03716 -1.16250 D68 0.11358 -0.00015 0.00000 0.05983 0.06044 0.17401 D69 -1.67579 0.00053 0.00000 0.06520 0.06667 -1.60912 D70 -0.31574 0.00091 0.00000 0.07785 0.07716 -0.23858 D71 1.39491 -0.00045 0.00000 0.05585 0.05480 1.44971 D72 -0.22143 -0.00121 0.00000 -0.08679 -0.08581 -0.30724 D73 -2.31542 -0.00059 0.00000 -0.07247 -0.07653 -2.39196 D74 1.94274 -0.00080 0.00000 -0.11850 -0.11678 1.82596 Item Value Threshold Converged? Maximum Force 0.003340 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.269208 0.001800 NO RMS Displacement 0.037677 0.001200 NO Predicted change in Energy=-2.260418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059805 0.151501 0.094587 2 6 0 0.243889 -0.341163 0.399278 3 6 0 1.210727 0.562340 1.023970 4 6 0 0.984955 1.999453 0.731963 5 6 0 0.024019 2.222629 -0.376304 6 6 0 -1.190413 1.465519 -0.292234 7 1 0 -1.897739 -0.536923 0.027030 8 1 0 0.365660 -1.397875 0.619676 9 1 0 -0.016592 3.232151 -0.771357 10 1 0 -2.117864 1.861068 -0.691221 11 8 0 0.831158 1.394162 -1.818585 12 16 0 1.330405 -0.091039 -1.677136 13 8 0 2.748402 -0.209001 -1.251663 14 6 0 1.518334 3.030428 1.407712 15 1 0 1.344778 4.056589 1.100657 16 1 0 2.128791 2.874850 2.291292 17 6 0 2.355592 0.082911 1.556271 18 1 0 3.158969 0.746565 1.853397 19 1 0 2.512895 -0.984585 1.676513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426594 0.000000 3 C 2.487541 1.463330 0.000000 4 C 2.828819 2.477568 1.483757 0.000000 5 C 2.384530 2.687546 2.474996 1.483732 0.000000 6 C 1.375984 2.408218 2.883331 2.462984 1.433572 7 H 1.086565 2.182535 3.444536 3.903851 3.386880 8 H 2.169847 1.086298 2.172565 3.455137 3.770510 9 H 3.365791 3.769192 3.443457 2.186918 1.084827 10 H 2.158611 3.408356 3.963344 3.416444 2.194895 11 O 2.963135 2.876657 2.985987 2.625896 1.848785 12 S 2.985118 2.356814 2.781583 3.208310 2.958356 13 O 4.055217 3.002608 2.852703 3.452794 3.755175 14 C 4.081583 3.742831 2.516613 1.343146 2.463378 15 H 4.695094 4.587386 3.497660 2.120664 2.699856 16 H 4.733845 4.180349 2.792248 2.122779 3.459989 17 C 3.715665 2.444947 1.350523 2.496250 3.708028 18 H 4.609291 3.434430 2.125449 2.748396 4.120467 19 H 4.069074 2.682109 2.124719 3.482996 4.549152 6 7 8 9 10 6 C 0.000000 7 H 2.147559 0.000000 8 H 3.384076 2.493079 0.000000 9 H 2.174489 4.287429 4.849559 0.000000 10 H 1.084350 2.512906 4.301982 2.510306 0.000000 11 O 2.534086 3.818672 3.735944 2.278941 3.191502 12 S 3.270375 3.677486 2.813165 3.698436 4.083296 13 O 4.386204 4.830032 3.254656 4.440429 5.317878 14 C 3.560347 5.128531 4.643225 2.673019 4.358310 15 H 3.883424 5.724241 5.562481 2.457124 4.474486 16 H 4.435982 5.742823 4.915193 3.756348 5.287459 17 C 4.231162 4.562192 2.651372 4.578517 5.312709 18 H 4.902831 5.527499 3.731389 4.811617 5.963402 19 H 4.857311 4.730210 2.428649 5.492834 5.928561 11 12 13 14 15 11 O 0.000000 12 S 1.573238 0.000000 13 O 2.562685 1.485146 0.000000 14 C 3.682197 4.392626 4.367979 0.000000 15 H 3.984256 4.991909 5.069401 1.085085 0.000000 16 H 4.557124 5.018202 4.737783 1.085162 1.851701 17 C 3.928477 3.396497 2.850264 3.067724 4.125463 18 H 4.395628 4.063237 3.274610 2.847165 3.848917 19 H 4.549988 3.666562 3.038291 4.145086 5.206682 16 17 18 19 16 H 0.000000 17 C 2.895966 0.000000 18 H 2.404707 1.083574 0.000000 19 H 3.926924 1.085702 1.856227 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 -0.291723 -1.466536 1.478339 2 6 0 0.213468 -0.132625 1.453085 3 6 0 -0.551479 0.897698 0.749788 4 6 0 -1.409635 0.383818 -0.346128 5 6 0 -1.095582 -1.016968 -0.721135 6 6 0 -0.974865 -1.929976 0.377489 7 1 0 -0.010306 -2.137968 2.284942 8 1 0 0.828135 0.209891 2.280678 9 1 0 -1.538134 -1.369667 -1.646662 10 1 0 -1.243592 -2.974069 0.261420 11 8 0 0.666541 -0.929401 -1.273640 12 16 0 1.735854 -0.247960 -0.342358 13 8 0 1.934889 1.198106 -0.616098 14 6 0 -2.419284 1.050022 -0.929927 15 1 0 -2.969736 0.623972 -1.762329 16 1 0 -2.729177 2.029900 -0.581527 17 6 0 -0.252410 2.205035 0.908967 18 1 0 -0.679871 2.962629 0.262854 19 1 0 0.446632 2.530233 1.673386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3205068 1.1132039 0.9164599 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 724.1674812044 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.40D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999456 0.011486 0.015307 -0.026865 Ang= 3.78 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.171798221 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0067 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 0.000478391 0.002948844 -0.001639715 2 6 -0.004057985 -0.000595299 0.003948125 3 6 0.003386014 -0.000733795 -0.002761887 4 6 0.000867090 -0.001600298 -0.000115329 5 6 0.000548419 -0.001444984 0.001563156 6 6 0.001120837 -0.002845763 0.000658049 7 1 0.000107674 0.000063803 -0.000534876 8 1 -0.000248653 -0.000281246 -0.000607454 9 1 -0.000341337 -0.000091651 -0.000935380 10 1 0.000070507 -0.000180484 -0.000183891 11 8 -0.003496156 0.004364508 0.000258328 12 16 0.001127247 -0.000155443 -0.000239922 13 8 0.001793351 -0.001041756 -0.000789613 14 6 -0.000046590 -0.000078881 -0.001167628 15 1 -0.000144930 0.000116800 0.000209564 16 1 0.000057028 -0.000052653 -0.000369527 17 6 -0.001705006 0.001164303 0.000810644 18 1 0.000460134 -0.000912502 0.000924380 19 1 0.000023967 0.001356496 0.000972979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364508 RMS 0.001523488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198923 RMS 0.000644188 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 --- -0.00736 0.00336 0.00844 0.00991 0.01241 Eigenvalues --- 0.01370 0.01438 0.01536 0.01659 0.01790 Eigenvalues --- 0.01958 0.02122 0.02184 0.02306 0.02806 Eigenvalues --- 0.03516 0.03675 0.04595 0.04996 0.05126 Eigenvalues --- 0.05409 0.06298 0.07263 0.08273 0.09623 Eigenvalues --- 0.10826 0.10958 0.11556 0.11739 0.12268 Eigenvalues --- 0.12692 0.13180 0.14712 0.20786 0.23853 Eigenvalues --- 0.27450 0.31898 0.34919 0.35097 0.35211 Eigenvalues --- 0.35657 0.36056 0.36465 0.36722 0.37156 Eigenvalues --- 0.42331 0.47601 0.47821 0.49883 0.52100 Eigenvalues --- 0.68964 Eigenvectors required to have negative eigenvalues: R15 R6 D53 D43 D54 1 -0.51496 -0.29024 -0.21203 0.21186 -0.20806 D52 D45 D55 D1 D4 1 -0.20531 0.20266 -0.19797 0.17660 0.17058 RFO step: Lambda0=2.066712664D-05 Lambda=-2.11361505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.05279417 RMS(Int)= 0.00178961 Iteration 2 RMS(Cart)= 0.00177673 RMS(Int)= 0.00072658 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00072658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69587 -0.00073 0.00000 -0.01511 -0.01500 2.68087 R2 2.60023 -0.00320 0.00000 -0.01038 -0.01022 2.59001 R3 2.05331 -0.00009 0.00000 -0.00026 -0.00026 2.05305 R4 2.76529 0.00119 0.00000 -0.01650 -0.01580 2.74949 R5 2.05281 0.00012 0.00000 -0.00081 -0.00081 2.05200 R6 4.45373 0.00103 0.00000 0.16923 0.16825 4.62198 R7 2.80389 -0.00085 0.00000 -0.00052 0.00008 2.80397 R8 5.64270 0.00077 0.00000 0.10301 0.10171 5.74441 R9 2.55212 -0.00073 0.00000 -0.00384 -0.00407 2.54805 R10 2.80385 -0.00041 0.00000 0.00351 0.00381 2.80766 R11 4.96222 -0.00114 0.00000 -0.01314 -0.01284 4.94939 R12 2.53818 -0.00073 0.00000 -0.00261 -0.00261 2.53557 R13 2.70906 -0.00061 0.00000 -0.00237 -0.00233 2.70673 R14 2.05003 0.00027 0.00000 0.00179 0.00179 2.05181 R15 3.49370 -0.00177 0.00000 -0.05597 -0.05581 3.43788 R16 2.04912 -0.00006 0.00000 -0.00046 -0.00046 2.04866 R17 2.97299 0.00191 0.00000 0.00631 0.00645 2.97944 R18 2.80652 0.00168 0.00000 0.00313 0.00345 2.80997 R19 5.38622 0.00126 0.00000 0.11220 0.11292 5.49914 R20 2.05051 0.00007 0.00000 0.00000 0.00000 2.05051 R21 2.05066 -0.00026 0.00000 -0.00060 -0.00060 2.05006 R22 2.04766 0.00004 0.00000 0.00039 0.00039 2.04805 R23 2.05168 -0.00122 0.00000 -0.00128 -0.00128 2.05040 A1 2.06755 0.00020 0.00000 0.00404 0.00402 2.07157 A2 2.09349 0.00004 0.00000 -0.00335 -0.00336 2.09013 A3 2.11106 -0.00022 0.00000 0.00024 0.00025 2.11132 A4 2.07344 0.00027 0.00000 0.02724 0.02552 2.09896 A5 2.07340 -0.00012 0.00000 0.00771 0.00505 2.07845 A6 1.76856 -0.00022 0.00000 -0.03783 -0.03734 1.73122 A7 2.02632 0.00024 0.00000 0.02053 0.01766 2.04399 A8 1.57678 -0.00063 0.00000 -0.04499 -0.04478 1.53200 A9 1.80319 0.00008 0.00000 -0.02826 -0.02748 1.77571 A10 1.99706 -0.00046 0.00000 0.00202 0.00222 1.99928 A11 1.24678 0.00011 0.00000 0.01769 0.01727 1.26405 A12 2.10502 0.00057 0.00000 0.00521 0.00310 2.10812 A13 2.15363 0.00005 0.00000 0.00283 0.00371 2.15735 A14 2.19182 0.00087 0.00000 0.06229 0.06197 2.25379 A15 1.97277 -0.00008 0.00000 0.00251 0.00204 1.97481 A16 2.19446 0.00023 0.00000 0.02050 0.02174 2.21620 A17 2.11475 -0.00016 0.00000 -0.02303 -0.02381 2.09095 A18 2.33072 -0.00089 0.00000 -0.05685 -0.05731 2.27340 A19 2.01020 0.00042 0.00000 0.01552 0.01466 2.02486 A20 2.02220 0.00020 0.00000 0.01614 0.01656 2.03876 A21 2.07272 -0.00024 0.00000 -0.01138 -0.01177 2.06094 A22 1.75069 0.00013 0.00000 0.00038 0.00043 1.75112 A23 1.72062 -0.00107 0.00000 -0.04947 -0.04977 1.67085 A24 2.02686 0.00057 0.00000 0.00233 0.00196 2.02882 A25 2.13291 -0.00030 0.00000 -0.00209 -0.00238 2.13053 A26 2.10637 -0.00027 0.00000 -0.00831 -0.00857 2.09779 A27 0.97361 -0.00048 0.00000 -0.02031 -0.02073 0.95287 A28 1.17134 -0.00031 0.00000 -0.02011 -0.01993 1.15141 A29 1.68272 -0.00059 0.00000 -0.03767 -0.03938 1.64334 A30 2.08454 -0.00078 0.00000 -0.01877 -0.02088 2.06366 A31 1.60391 -0.00031 0.00000 -0.00406 -0.00479 1.59912 A32 1.75111 0.00033 0.00000 -0.00205 -0.00282 1.74828 A33 1.98639 0.00083 0.00000 0.01024 0.00989 1.99627 A34 1.71380 -0.00059 0.00000 0.00191 0.00135 1.71514 A35 2.11766 0.00021 0.00000 0.00265 0.00264 2.12030 A36 2.12116 -0.00019 0.00000 -0.00333 -0.00335 2.11782 A37 2.04426 -0.00003 0.00000 0.00081 0.00079 2.04505 A38 1.33347 0.00001 0.00000 -0.04496 -0.04569 1.28778 A39 2.11667 0.00102 0.00000 0.01831 0.01759 2.13426 A40 2.11241 -0.00005 0.00000 -0.00621 -0.00591 2.10649 A41 1.80358 0.00036 0.00000 -0.04076 -0.03907 1.76450 A42 1.55924 0.00039 0.00000 0.09111 0.09124 1.65047 A43 2.05376 -0.00095 0.00000 -0.01194 -0.01154 2.04222 D1 0.59850 -0.00084 0.00000 -0.07036 -0.07084 0.52767 D2 -3.04832 0.00007 0.00000 0.05367 0.05349 -2.99483 D3 -1.08969 -0.00004 0.00000 -0.00306 -0.00239 -1.09208 D4 -2.70091 -0.00076 0.00000 -0.06371 -0.06424 -2.76515 D5 -0.06455 0.00015 0.00000 0.06031 0.06009 -0.00446 D6 1.89408 0.00004 0.00000 0.00359 0.00421 1.89829 D7 0.01878 0.00030 0.00000 0.05314 0.05300 0.07179 D8 2.96413 0.00027 0.00000 0.00628 0.00622 2.97035 D9 -2.96333 0.00020 0.00000 0.04676 0.04665 -2.91668 D10 -0.01799 0.00016 0.00000 -0.00011 -0.00013 -0.01811 D11 -0.46056 0.00065 0.00000 0.02722 0.02772 -0.43284 D12 -1.24953 0.00102 0.00000 0.06436 0.06493 -1.18460 D13 2.92246 -0.00002 0.00000 -0.01650 -0.01573 2.90673 D14 -3.11024 -0.00013 0.00000 -0.08982 -0.09058 3.08236 D15 2.38397 0.00025 0.00000 -0.05267 -0.05337 2.33060 D16 0.27278 -0.00079 0.00000 -0.13353 -0.13403 0.13875 D17 1.33974 0.00008 0.00000 -0.03805 -0.03863 1.30111 D18 0.55078 0.00045 0.00000 -0.00091 -0.00142 0.54936 D19 -1.56042 -0.00059 0.00000 -0.08177 -0.08208 -1.64250 D20 0.85683 -0.00061 0.00000 -0.04462 -0.04441 0.81241 D21 2.85738 0.00022 0.00000 -0.03526 -0.03565 2.82172 D22 -1.22896 -0.00071 0.00000 -0.05753 -0.05835 -1.28731 D23 0.77159 0.00011 0.00000 -0.04817 -0.04959 0.72200 D24 3.01272 -0.00080 0.00000 -0.06311 -0.06310 2.94962 D25 -1.26991 0.00002 0.00000 -0.05375 -0.05435 -1.32426 D26 -0.23107 0.00027 0.00000 0.02605 0.02608 -0.20498 D27 2.85812 0.00007 0.00000 0.02478 0.02452 2.88264 D28 2.66149 0.00103 0.00000 0.07151 0.07082 2.73231 D29 -0.53251 0.00084 0.00000 0.07024 0.06925 -0.46325 D30 1.75325 -0.00089 0.00000 -0.01033 -0.01027 1.74298 D31 -1.01788 -0.00074 0.00000 -0.06993 -0.07115 -1.08903 D32 -2.52553 -0.00015 0.00000 0.00485 0.00555 -2.51999 D33 0.98653 0.00000 0.00000 -0.05475 -0.05533 0.93119 D34 1.23833 0.00059 0.00000 0.11137 0.11132 1.34965 D35 2.94026 0.00085 0.00000 0.03410 0.03360 2.97386 D36 -0.17238 0.00009 0.00000 0.02760 0.02755 -0.14484 D37 -1.63947 -0.00008 0.00000 0.06367 0.06403 -1.57545 D38 0.06246 0.00018 0.00000 -0.01359 -0.01369 0.04877 D39 -3.05018 -0.00057 0.00000 -0.02010 -0.01975 -3.06993 D40 -0.30088 -0.00045 0.00000 0.04830 0.04810 -0.25277 D41 1.40106 -0.00020 0.00000 -0.02896 -0.02962 1.37144 D42 -1.71159 -0.00095 0.00000 -0.03547 -0.03567 -1.74726 D43 0.83241 -0.00083 0.00000 -0.04729 -0.04726 0.78515 D44 -2.92090 -0.00035 0.00000 -0.02076 -0.02072 -2.94162 D45 -2.25947 -0.00066 0.00000 -0.04752 -0.04729 -2.30676 D46 0.27041 -0.00018 0.00000 -0.02099 -0.02076 0.24965 D47 2.29347 0.00024 0.00000 -0.03966 -0.04114 2.25232 D48 3.08636 0.00048 0.00000 0.02276 0.02259 3.10894 D49 -0.07080 0.00049 0.00000 0.03285 0.03268 -0.03813 D50 -0.11160 0.00028 0.00000 0.02225 0.02176 -0.08984 D51 3.01442 0.00029 0.00000 0.03234 0.03185 3.04628 D52 0.81547 -0.00034 0.00000 -0.01947 -0.01881 0.79667 D53 -2.34169 -0.00033 0.00000 -0.00938 -0.00872 -2.35040 D54 -0.73552 0.00024 0.00000 0.00531 0.00535 -0.73018 D55 2.59912 0.00029 0.00000 0.05068 0.05048 2.64959 D56 3.03645 -0.00042 0.00000 -0.03256 -0.03216 3.00429 D57 0.08791 -0.00038 0.00000 0.01281 0.01297 0.10088 D58 1.18929 0.00086 0.00000 0.03007 0.03022 1.21951 D59 -1.75925 0.00090 0.00000 0.07544 0.07535 -1.68390 D60 -1.57737 -0.00025 0.00000 -0.00605 -0.00569 -1.58307 D61 -1.18435 -0.00032 0.00000 -0.07759 -0.07736 -1.26171 D62 2.58583 0.00030 0.00000 0.02098 0.02080 2.60663 D63 2.97886 0.00023 0.00000 -0.05055 -0.05088 2.92798 D64 0.52494 0.00039 0.00000 0.00290 0.00185 0.52679 D65 -1.25820 0.00007 0.00000 0.00570 0.00593 -1.25227 D66 0.62063 0.00061 0.00000 0.04490 0.04347 0.66410 D67 -1.16250 0.00028 0.00000 0.04770 0.04756 -1.11495 D68 0.17401 0.00053 0.00000 0.06800 0.06702 0.24104 D69 -1.60912 0.00020 0.00000 0.07081 0.07111 -1.53801 D70 -0.23858 -0.00048 0.00000 0.04627 0.04583 -0.19275 D71 1.44971 -0.00049 0.00000 0.04319 0.04145 1.49116 D72 -0.30724 0.00049 0.00000 -0.05386 -0.05238 -0.35961 D73 -2.39196 -0.00051 0.00000 -0.07263 -0.07340 -2.46536 D74 1.82596 0.00033 0.00000 -0.07958 -0.07952 1.74644 Item Value Threshold Converged? Maximum Force 0.003199 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.295530 0.001800 NO RMS Displacement 0.053351 0.001200 NO Predicted change in Energy=-1.328493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063762 0.131994 0.095864 2 6 0 0.225283 -0.349940 0.440383 3 6 0 1.205919 0.542667 1.039165 4 6 0 1.003631 1.979120 0.727166 5 6 0 0.010867 2.207728 -0.354320 6 6 0 -1.199380 1.446587 -0.267351 7 1 0 -1.889065 -0.566105 -0.013046 8 1 0 0.366592 -1.415439 0.594847 9 1 0 -0.045140 3.211898 -0.763477 10 1 0 -2.119469 1.835370 -0.688738 11 8 0 0.765766 1.453081 -1.827517 12 16 0 1.357032 -0.002923 -1.699918 13 8 0 2.775865 -0.052613 -1.257735 14 6 0 1.566733 3.026942 1.347903 15 1 0 1.377621 4.045490 1.025090 16 1 0 2.227068 2.891134 2.197845 17 6 0 2.323056 0.054117 1.614855 18 1 0 3.138657 0.693990 1.930989 19 1 0 2.448888 -1.013518 1.761842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418658 0.000000 3 C 2.491971 1.454969 0.000000 4 C 2.843330 2.472365 1.483800 0.000000 5 C 2.380370 2.686855 2.478382 1.485750 0.000000 6 C 1.370574 2.399596 2.882624 2.475058 1.432340 7 H 1.086429 2.173198 3.451876 3.923490 3.379402 8 H 2.165513 1.085871 2.176251 3.456350 3.762286 9 H 3.355870 3.769496 3.455353 2.200381 1.085774 10 H 2.152117 3.398287 3.964207 3.432084 2.188337 11 O 2.965103 2.947266 3.039811 2.619103 1.819250 12 S 3.017164 2.445846 2.796976 3.153430 2.917151 13 O 4.075419 3.078551 2.845143 3.347923 3.683818 14 C 4.107046 3.745186 2.529255 1.341764 2.447324 15 H 4.705237 4.581437 3.507057 2.120969 2.673604 16 H 4.781291 4.195281 2.810798 2.119308 3.448498 17 C 3.712672 2.437888 1.348368 2.496900 3.723158 18 H 4.619940 3.435032 2.133946 2.767505 4.158979 19 H 4.052948 2.670395 2.118713 3.480690 4.560539 6 7 8 9 10 6 C 0.000000 7 H 2.142724 0.000000 8 H 3.374441 2.485738 0.000000 9 H 2.166733 4.270423 4.840126 0.000000 10 H 1.084105 2.505340 4.289039 2.490634 0.000000 11 O 2.509175 3.797044 3.775659 2.209793 3.125307 12 S 3.269338 3.701332 2.870909 3.630163 4.060525 13 O 4.362458 4.855358 3.330759 4.342741 5.277550 14 C 3.571827 5.167660 4.662851 2.662756 4.376738 15 H 3.881447 5.745935 5.570371 2.432713 4.477887 16 H 4.461441 5.812323 4.957575 3.746364 5.323475 17 C 4.229566 4.558147 2.650993 4.608296 5.311820 18 H 4.921145 5.535802 3.730859 4.872019 5.984447 19 H 4.845576 4.708316 2.420614 5.518293 5.915352 11 12 13 14 15 11 O 0.000000 12 S 1.576650 0.000000 13 O 2.575319 1.486970 0.000000 14 C 3.633439 4.302705 4.211296 0.000000 15 H 3.902859 4.880137 4.894979 1.085086 0.000000 16 H 4.517404 4.932046 4.572512 1.084844 1.851878 17 C 4.028918 3.453139 2.910017 3.079119 4.143999 18 H 4.509235 4.104066 3.294996 2.872907 3.892871 19 H 4.669102 3.767921 3.185608 4.156304 5.223407 16 17 18 19 16 H 0.000000 17 C 2.897889 0.000000 18 H 2.393668 1.083782 0.000000 19 H 3.935177 1.085027 1.849318 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 -0.242460 -1.481709 1.499104 2 6 0 0.139659 -0.115584 1.515719 3 6 0 -0.624855 0.868810 0.765103 4 6 0 -1.375676 0.316563 -0.389432 5 6 0 -0.988076 -1.077903 -0.725117 6 6 0 -0.861122 -1.978390 0.381500 7 1 0 0.081151 -2.141885 2.298961 8 1 0 0.750049 0.251889 2.335172 9 1 0 -1.353608 -1.474476 -1.667466 10 1 0 -1.035894 -3.039427 0.243881 11 8 0 0.751067 -0.951048 -1.243730 12 16 0 1.744497 -0.136309 -0.329879 13 8 0 1.809619 1.317037 -0.637491 14 6 0 -2.359930 0.918428 -1.074511 15 1 0 -2.830238 0.441189 -1.928013 16 1 0 -2.722622 1.901804 -0.794666 17 6 0 -0.448319 2.188473 0.978220 18 1 0 -0.886604 2.942467 0.334805 19 1 0 0.165006 2.539340 1.801633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790814 1.1242118 0.9348220 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.6584696074 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.85D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 0.002631 0.014653 -0.030646 Ang= 3.90 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172476069 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0066 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 0.000536976 -0.001876544 0.001239087 2 6 -0.001323225 -0.003781236 -0.002263805 3 6 0.002471669 0.001987288 0.000202309 4 6 -0.004018188 0.002136677 -0.003174007 5 6 -0.001397935 0.001317416 -0.002282418 6 6 -0.000259079 0.003535497 -0.001927320 7 1 -0.000068486 -0.000013518 0.000103471 8 1 -0.000395637 0.000144957 0.001895352 9 1 -0.000237489 0.000679358 0.003459461 10 1 -0.000363257 -0.000130797 0.000147415 11 8 0.000580219 -0.001171260 0.001711947 12 16 0.000402270 -0.001622010 -0.003144181 13 8 0.000251871 0.000411479 -0.000156058 14 6 0.002508613 -0.001596938 0.001369334 15 1 0.000064203 -0.000347781 -0.000054569 16 1 -0.000122842 0.000576191 0.000501313 17 6 0.001687231 -0.000851867 0.001442976 18 1 -0.000381897 0.000111914 0.000155415 19 1 0.000064983 0.000491173 0.000774278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004018188 RMS 0.001593453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003539089 RMS 0.000730403 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00833 0.00233 0.00845 0.00985 0.01248 Eigenvalues --- 0.01380 0.01492 0.01562 0.01660 0.01889 Eigenvalues --- 0.01955 0.02121 0.02301 0.02423 0.02913 Eigenvalues --- 0.03494 0.03678 0.04612 0.04988 0.05123 Eigenvalues --- 0.05479 0.06346 0.07275 0.08265 0.09592 Eigenvalues --- 0.10835 0.10950 0.11431 0.11738 0.12264 Eigenvalues --- 0.12741 0.13114 0.14787 0.20846 0.23882 Eigenvalues --- 0.27585 0.31697 0.34920 0.35099 0.35214 Eigenvalues --- 0.35659 0.36055 0.36466 0.36721 0.37144 Eigenvalues --- 0.41982 0.47541 0.47881 0.49862 0.52115 Eigenvalues --- 0.68657 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D54 D55 1 -0.49039 -0.35371 0.22177 -0.20669 -0.20655 D45 D53 D1 D52 D4 1 0.20495 -0.19828 0.19489 -0.18894 0.18057 RFO step: Lambda0=2.512564061D-04 Lambda=-1.33959901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02925022 RMS(Int)= 0.00113644 Iteration 2 RMS(Cart)= 0.00097222 RMS(Int)= 0.00065462 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00065462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68087 0.00067 0.00000 0.01179 0.01150 2.69237 R2 2.59001 0.00354 0.00000 0.00905 0.00869 2.59870 R3 2.05305 0.00005 0.00000 0.00062 0.00062 2.05367 R4 2.74949 0.00268 0.00000 0.01718 0.01713 2.76662 R5 2.05200 0.00008 0.00000 0.00006 0.00006 2.05206 R6 4.62198 0.00085 0.00000 0.01294 0.01329 4.63527 R7 2.80397 0.00056 0.00000 0.00605 0.00607 2.81004 R8 5.74441 0.00011 0.00000 0.04479 0.04442 5.78883 R9 2.54805 0.00167 0.00000 0.00171 0.00193 2.54998 R10 2.80766 0.00013 0.00000 0.00468 0.00557 2.81323 R11 4.94939 -0.00053 0.00000 -0.00474 -0.00525 4.94414 R12 2.53557 0.00080 0.00000 0.00075 0.00075 2.53632 R13 2.70673 -0.00017 0.00000 0.01285 0.01285 2.71958 R14 2.05181 -0.00066 0.00000 -0.00184 -0.00184 2.04998 R15 3.43788 0.00150 0.00000 -0.09193 -0.09146 3.34642 R16 2.04866 0.00020 0.00000 0.00023 0.00023 2.04889 R17 2.97944 0.00114 0.00000 0.01712 0.01728 2.99672 R18 2.80997 0.00067 0.00000 -0.00190 -0.00212 2.80785 R19 5.49914 0.00123 0.00000 0.11258 0.11265 5.61178 R20 2.05051 -0.00032 0.00000 -0.00014 -0.00014 2.05037 R21 2.05006 0.00025 0.00000 -0.00038 -0.00038 2.04968 R22 2.04805 -0.00018 0.00000 -0.00111 -0.00111 2.04694 R23 2.05040 -0.00037 0.00000 -0.00070 -0.00070 2.04970 A1 2.07157 0.00045 0.00000 0.00907 0.00891 2.08048 A2 2.09013 -0.00025 0.00000 -0.00321 -0.00324 2.08689 A3 2.11132 -0.00017 0.00000 -0.00248 -0.00258 2.10873 A4 2.09896 -0.00068 0.00000 -0.01782 -0.01779 2.08117 A5 2.07845 0.00052 0.00000 0.00262 0.00148 2.07993 A6 1.73122 0.00003 0.00000 0.00699 0.00677 1.73799 A7 2.04399 -0.00002 0.00000 -0.00466 -0.00524 2.03875 A8 1.53200 -0.00017 0.00000 -0.00627 -0.00649 1.52551 A9 1.77571 0.00053 0.00000 0.05068 0.05094 1.82665 A10 1.99928 -0.00041 0.00000 -0.00973 -0.00997 1.98931 A11 1.26405 0.00003 0.00000 -0.01476 -0.01469 1.24936 A12 2.10812 0.00008 0.00000 0.00862 0.00808 2.11620 A13 2.15735 0.00038 0.00000 0.00636 0.00672 2.16407 A14 2.25379 0.00019 0.00000 0.05488 0.05443 2.30822 A15 1.97481 0.00131 0.00000 0.01481 0.01480 1.98960 A16 2.21620 -0.00223 0.00000 -0.03456 -0.03570 2.18050 A17 2.09095 0.00091 0.00000 0.01812 0.01877 2.10972 A18 2.27340 0.00135 0.00000 0.04827 0.04814 2.32155 A19 2.02486 0.00003 0.00000 -0.02466 -0.02521 1.99965 A20 2.03876 -0.00060 0.00000 -0.04323 -0.04615 1.99261 A21 2.06094 0.00010 0.00000 0.00390 0.00084 2.06178 A22 1.75112 -0.00034 0.00000 -0.00115 -0.00128 1.74984 A23 1.67085 0.00213 0.00000 0.07585 0.07717 1.74802 A24 2.02882 -0.00033 0.00000 -0.00544 -0.00529 2.02353 A25 2.13053 -0.00006 0.00000 0.00007 -0.00003 2.13050 A26 2.09779 0.00052 0.00000 0.00966 0.00944 2.10723 A27 0.95287 0.00072 0.00000 -0.00055 -0.00072 0.95215 A28 1.15141 0.00047 0.00000 -0.01222 -0.01216 1.13925 A29 1.64334 0.00067 0.00000 -0.02148 -0.02194 1.62140 A30 2.06366 0.00110 0.00000 0.00399 0.00229 2.06595 A31 1.59912 -0.00028 0.00000 -0.00718 -0.00747 1.59165 A32 1.74828 -0.00011 0.00000 0.01334 0.01334 1.76163 A33 1.99627 -0.00076 0.00000 -0.00254 -0.00285 1.99342 A34 1.71514 0.00065 0.00000 -0.00734 -0.00802 1.70713 A35 2.12030 -0.00057 0.00000 -0.00391 -0.00391 2.11639 A36 2.11782 0.00089 0.00000 0.00736 0.00736 2.12517 A37 2.04505 -0.00032 0.00000 -0.00343 -0.00343 2.04162 A38 1.28778 -0.00046 0.00000 -0.04352 -0.04334 1.24444 A39 2.13426 -0.00038 0.00000 -0.00423 -0.00442 2.12984 A40 2.10649 0.00050 0.00000 0.00516 0.00538 2.11187 A41 1.76450 0.00038 0.00000 -0.01148 -0.01166 1.75284 A42 1.65047 0.00044 0.00000 0.05181 0.05168 1.70216 A43 2.04222 -0.00011 0.00000 -0.00103 -0.00107 2.04115 D1 0.52767 -0.00024 0.00000 0.02393 0.02389 0.55156 D2 -2.99483 -0.00077 0.00000 -0.03574 -0.03570 -3.03053 D3 -1.09208 0.00007 0.00000 0.03055 0.03095 -1.06112 D4 -2.76515 -0.00002 0.00000 0.04865 0.04864 -2.71651 D5 -0.00446 -0.00056 0.00000 -0.01102 -0.01095 -0.01541 D6 1.89829 0.00029 0.00000 0.05527 0.05571 1.95400 D7 0.07179 -0.00035 0.00000 0.00576 0.00610 0.07789 D8 2.97035 0.00027 0.00000 0.02676 0.02702 2.99736 D9 -2.91668 -0.00056 0.00000 -0.01922 -0.01893 -2.93561 D10 -0.01811 0.00005 0.00000 0.00178 0.00198 -0.01613 D11 -0.43284 0.00032 0.00000 -0.02303 -0.02312 -0.45596 D12 -1.18460 0.00022 0.00000 0.00525 0.00520 -1.17940 D13 2.90673 -0.00002 0.00000 -0.05151 -0.05129 2.85544 D14 3.08236 0.00073 0.00000 0.03387 0.03359 3.11595 D15 2.33060 0.00063 0.00000 0.06216 0.06190 2.39251 D16 0.13875 0.00039 0.00000 0.00540 0.00541 0.14416 D17 1.30111 0.00022 0.00000 -0.01961 -0.01996 1.28115 D18 0.54936 0.00012 0.00000 0.00867 0.00836 0.55771 D19 -1.64250 -0.00012 0.00000 -0.04809 -0.04813 -1.69063 D20 0.81241 -0.00013 0.00000 -0.05766 -0.05760 0.75481 D21 2.82172 -0.00098 0.00000 -0.06023 -0.06062 2.76110 D22 -1.28731 0.00059 0.00000 -0.03890 -0.03879 -1.32610 D23 0.72200 -0.00027 0.00000 -0.04147 -0.04181 0.68019 D24 2.94962 0.00061 0.00000 -0.03600 -0.03554 2.91408 D25 -1.32426 -0.00024 0.00000 -0.03857 -0.03856 -1.36282 D26 -0.20498 -0.00001 0.00000 -0.00372 -0.00344 -0.20843 D27 2.88264 -0.00018 0.00000 -0.03864 -0.03719 2.84545 D28 2.73231 0.00029 0.00000 0.02588 0.02571 2.75802 D29 -0.46325 0.00012 0.00000 -0.00905 -0.00804 -0.47129 D30 1.74298 0.00030 0.00000 0.03167 0.03229 1.77527 D31 -1.08903 0.00043 0.00000 -0.03140 -0.03151 -1.12054 D32 -2.51999 0.00044 0.00000 0.03395 0.03423 -2.48575 D33 0.93119 0.00056 0.00000 -0.02912 -0.02957 0.90163 D34 1.34965 -0.00006 0.00000 0.04828 0.04842 1.39806 D35 2.97386 0.00022 0.00000 0.00862 0.00870 2.98257 D36 -0.14484 -0.00015 0.00000 0.01417 0.01417 -0.13067 D37 -1.57545 -0.00033 0.00000 0.01897 0.01924 -1.55621 D38 0.04877 -0.00005 0.00000 -0.02069 -0.02047 0.02830 D39 -3.06993 -0.00041 0.00000 -0.01514 -0.01501 -3.08494 D40 -0.25277 -0.00028 0.00000 0.02811 0.02806 -0.22471 D41 1.37144 0.00000 0.00000 -0.01155 -0.01165 1.35979 D42 -1.74726 -0.00037 0.00000 -0.00601 -0.00619 -1.75345 D43 0.78515 -0.00007 0.00000 0.02880 0.02837 0.81352 D44 -2.94162 -0.00079 0.00000 -0.07533 -0.07301 -3.01463 D45 -2.30676 0.00020 0.00000 0.06275 0.06247 -2.24430 D46 0.24965 -0.00052 0.00000 -0.04138 -0.03892 0.21074 D47 2.25232 -0.00145 0.00000 -0.01803 -0.01620 2.23613 D48 3.10894 -0.00047 0.00000 0.00776 0.00730 3.11624 D49 -0.03813 -0.00067 0.00000 0.01151 0.01104 -0.02709 D50 -0.08984 -0.00065 0.00000 -0.02948 -0.02890 -0.11874 D51 3.04628 -0.00084 0.00000 -0.02574 -0.02516 3.02112 D52 0.79667 0.00094 0.00000 -0.05766 -0.05778 0.73889 D53 -2.35040 0.00075 0.00000 -0.05392 -0.05404 -2.40444 D54 -0.73018 0.00066 0.00000 -0.02616 -0.02584 -0.75601 D55 2.64959 0.00014 0.00000 -0.04537 -0.04508 2.60451 D56 3.00429 0.00164 0.00000 0.09584 0.09651 3.10081 D57 0.10088 0.00112 0.00000 0.07663 0.07727 0.17815 D58 1.21951 -0.00070 0.00000 0.00635 0.00589 1.22540 D59 -1.68390 -0.00122 0.00000 -0.01286 -0.01336 -1.69726 D60 -1.58307 -0.00031 0.00000 0.00244 0.00298 -1.58008 D61 -1.26171 0.00009 0.00000 -0.06430 -0.06447 -1.32618 D62 2.60663 -0.00091 0.00000 -0.02171 -0.02023 2.58640 D63 2.92798 -0.00051 0.00000 -0.08845 -0.08768 2.84030 D64 0.52679 0.00033 0.00000 0.00872 0.00836 0.53514 D65 -1.25227 0.00068 0.00000 -0.00234 -0.00253 -1.25480 D66 0.66410 -0.00005 0.00000 0.03075 0.03033 0.69444 D67 -1.11495 0.00030 0.00000 0.01970 0.01944 -1.09550 D68 0.24104 -0.00011 0.00000 0.06613 0.06687 0.30791 D69 -1.53801 0.00024 0.00000 0.05508 0.05598 -1.48203 D70 -0.19275 -0.00003 0.00000 0.03155 0.03123 -0.16152 D71 1.49116 -0.00058 0.00000 0.02926 0.02850 1.51966 D72 -0.35961 -0.00021 0.00000 -0.04008 -0.03920 -0.39882 D73 -2.46536 0.00030 0.00000 -0.03578 -0.03599 -2.50135 D74 1.74644 0.00022 0.00000 -0.04628 -0.04650 1.69993 Item Value Threshold Converged? Maximum Force 0.003539 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.138144 0.001800 NO RMS Displacement 0.029323 0.001200 NO Predicted change in Energy=-6.354080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057238 0.136119 0.096541 2 6 0 0.236029 -0.365369 0.421905 3 6 0 1.222517 0.535414 1.020923 4 6 0 1.015950 1.968666 0.682817 5 6 0 0.032923 2.196928 -0.411613 6 6 0 -1.191216 1.451480 -0.281573 7 1 0 -1.898517 -0.549157 0.035835 8 1 0 0.358187 -1.426239 0.618922 9 1 0 -0.028638 3.227210 -0.745564 10 1 0 -2.124902 1.848230 -0.664154 11 8 0 0.711298 1.438903 -1.861137 12 16 0 1.367813 0.002010 -1.723022 13 8 0 2.789626 0.020489 -1.291917 14 6 0 1.562574 3.000821 1.344071 15 1 0 1.389654 4.025169 1.030928 16 1 0 2.193767 2.852003 2.213498 17 6 0 2.321827 0.057279 1.640403 18 1 0 3.128968 0.705292 1.959633 19 1 0 2.445540 -1.005670 1.817353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424742 0.000000 3 C 2.492228 1.464033 0.000000 4 C 2.828437 2.474686 1.487009 0.000000 5 C 2.386127 2.702104 2.495580 1.488698 0.000000 6 C 1.375171 2.415129 2.891674 2.463557 1.439138 7 H 1.086756 2.176951 3.447832 3.905398 3.386983 8 H 2.171927 1.085902 2.180998 3.458629 3.780891 9 H 3.364818 3.786774 3.454219 2.171490 1.084801 10 H 2.156361 3.413728 3.970917 3.419618 2.200358 11 O 2.942358 2.948484 3.063316 2.616326 1.770852 12 S 3.034743 2.452878 2.799083 3.127236 2.884335 13 O 4.091399 3.099504 2.840810 3.292551 3.620944 14 C 4.077531 3.733811 2.509640 1.342161 2.463433 15 H 4.688824 4.580239 3.493769 2.118972 2.695201 16 H 4.735669 4.170615 2.780673 2.123799 3.462597 17 C 3.715885 2.452330 1.349389 2.505132 3.745390 18 H 4.617292 3.446740 2.131805 2.773305 4.175318 19 H 4.066242 2.690577 2.122505 3.489638 4.587553 6 7 8 9 10 6 C 0.000000 7 H 2.145594 0.000000 8 H 3.390104 2.490376 0.000000 9 H 2.172577 4.285788 4.864775 0.000000 10 H 1.084227 2.507728 4.305132 2.510485 0.000000 11 O 2.472800 3.789726 3.805840 2.233842 3.105535 12 S 3.275265 3.750503 2.923002 3.647933 4.090084 13 O 4.349210 4.905722 3.414121 4.303972 5.280843 14 C 3.553383 5.127667 4.644916 2.636244 4.354184 15 H 3.873942 5.720729 5.563409 2.409194 4.468162 16 H 4.432263 5.749512 4.920912 3.719666 5.285768 17 C 4.240196 4.555623 2.664607 4.611506 5.319012 18 H 4.923799 5.527228 3.744083 4.862987 5.982785 19 H 4.865087 4.717313 2.443391 5.532393 5.932248 11 12 13 14 15 11 O 0.000000 12 S 1.585796 0.000000 13 O 2.579798 1.485849 0.000000 14 C 3.665735 4.293932 4.163707 0.000000 15 H 3.938652 4.875503 4.836630 1.085012 0.000000 16 H 4.560396 4.929589 4.545376 1.084645 1.849700 17 C 4.094322 3.496545 2.969627 3.054295 4.121233 18 H 4.580568 4.142249 3.340162 2.846394 3.861256 19 H 4.744979 3.835515 3.292257 4.129841 5.200260 16 17 18 19 16 H 0.000000 17 C 2.855752 0.000000 18 H 2.355295 1.083192 0.000000 19 H 3.886124 1.084655 1.847892 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 -0.180766 -1.469859 1.516939 2 6 0 0.111965 -0.075577 1.530218 3 6 0 -0.711163 0.835645 0.733017 4 6 0 -1.352815 0.195583 -0.445880 5 6 0 -0.826487 -1.161233 -0.759330 6 6 0 -0.706664 -2.034213 0.378505 7 1 0 0.122287 -2.089502 2.356725 8 1 0 0.622412 0.349925 2.389039 9 1 0 -1.200996 -1.579360 -1.687611 10 1 0 -0.824486 -3.106453 0.269111 11 8 0 0.881491 -0.952226 -1.177710 12 16 0 1.764618 0.011808 -0.280227 13 8 0 1.685660 1.444807 -0.664968 14 6 0 -2.385852 0.709092 -1.131840 15 1 0 -2.793766 0.201099 -1.999480 16 1 0 -2.851644 1.646040 -0.846142 17 6 0 -0.696805 2.166722 0.954101 18 1 0 -1.184128 2.865491 0.285115 19 1 0 -0.169258 2.586228 1.803917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703307 1.1279744 0.9353842 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.1722756847 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.43D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998955 0.008859 0.014544 -0.042408 Ang= 5.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172674121 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0067 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 -0.000402008 0.002957907 -0.000495305 2 6 0.001252076 0.002925612 -0.000849428 3 6 -0.000878154 -0.001168803 -0.002265545 4 6 0.000941482 -0.002280517 0.003251417 5 6 0.001210240 -0.000545577 0.000553647 6 6 -0.000239856 -0.004943074 0.000936917 7 1 0.000079667 0.000079016 -0.000432637 8 1 -0.000145204 -0.000092754 -0.000129010 9 1 -0.000545143 -0.000189135 -0.002439757 10 1 0.000063660 0.000041878 0.000088917 11 8 0.000228050 0.004711871 0.004589979 12 16 -0.001802582 -0.004066200 -0.001186384 13 8 0.000793004 0.000524887 0.000367004 14 6 0.000417011 0.000890946 -0.002389884 15 1 -0.000019984 0.000306887 0.000148277 16 1 -0.000293899 -0.000180895 0.000136400 17 6 -0.000319530 0.000663755 -0.000764515 18 1 0.000008701 0.000256129 0.000401056 19 1 -0.000347531 0.000108068 0.000478851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004943074 RMS 0.001633622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004000173 RMS 0.000636180 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01323 0.00360 0.00845 0.00994 0.01247 Eigenvalues --- 0.01386 0.01519 0.01584 0.01683 0.01912 Eigenvalues --- 0.01965 0.02110 0.02302 0.02747 0.03100 Eigenvalues --- 0.03479 0.03730 0.04502 0.04953 0.05091 Eigenvalues --- 0.05424 0.06333 0.07206 0.08244 0.09570 Eigenvalues --- 0.10784 0.10941 0.11480 0.11686 0.12290 Eigenvalues --- 0.12691 0.12981 0.14799 0.20676 0.23811 Eigenvalues --- 0.27826 0.31470 0.34919 0.35105 0.35213 Eigenvalues --- 0.35659 0.36055 0.36461 0.36720 0.37129 Eigenvalues --- 0.41746 0.47450 0.47828 0.49814 0.52104 Eigenvalues --- 0.68382 Eigenvectors required to have negative eigenvalues: R15 R6 D53 D52 D43 1 -0.52567 -0.28636 -0.21764 -0.20509 0.20237 D54 D55 D45 D1 D4 1 -0.20059 -0.19457 0.18273 0.18262 0.17735 RFO step: Lambda0=2.164355607D-04 Lambda=-6.48279451D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01427113 RMS(Int)= 0.00030817 Iteration 2 RMS(Cart)= 0.00026805 RMS(Int)= 0.00018644 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69237 -0.00034 0.00000 -0.00798 -0.00802 2.68435 R2 2.59870 -0.00400 0.00000 -0.00462 -0.00466 2.59404 R3 2.05367 -0.00009 0.00000 -0.00020 -0.00020 2.05347 R4 2.76662 -0.00106 0.00000 -0.00756 -0.00761 2.75901 R5 2.05206 0.00005 0.00000 0.00007 0.00007 2.05213 R6 4.63527 -0.00050 0.00000 0.01640 0.01656 4.65183 R7 2.81004 -0.00096 0.00000 -0.00235 -0.00238 2.80766 R8 5.78883 -0.00120 0.00000 -0.03244 -0.03260 5.75622 R9 2.54998 -0.00080 0.00000 -0.00016 -0.00013 2.54984 R10 2.81323 0.00064 0.00000 -0.00205 -0.00183 2.81140 R11 4.94414 -0.00083 0.00000 -0.01004 -0.01020 4.93394 R12 2.53632 -0.00021 0.00000 0.00061 0.00061 2.53693 R13 2.71958 0.00098 0.00000 -0.00721 -0.00720 2.71238 R14 2.04998 0.00060 0.00000 0.00111 0.00111 2.05109 R15 3.34642 -0.00240 0.00000 0.04628 0.04648 3.39290 R16 2.04889 -0.00007 0.00000 0.00001 0.00001 2.04890 R17 2.99672 0.00171 0.00000 -0.00949 -0.00941 2.98731 R18 2.80785 0.00087 0.00000 0.00134 0.00130 2.80915 R19 5.61178 0.00009 0.00000 -0.04450 -0.04451 5.56727 R20 2.05037 0.00025 0.00000 0.00019 0.00019 2.05057 R21 2.04968 -0.00004 0.00000 0.00035 0.00035 2.05003 R22 2.04694 0.00028 0.00000 0.00053 0.00053 2.04746 R23 2.04970 -0.00007 0.00000 0.00043 0.00043 2.05013 A1 2.08048 0.00011 0.00000 -0.00209 -0.00217 2.07831 A2 2.08689 0.00006 0.00000 0.00071 0.00073 2.08762 A3 2.10873 -0.00019 0.00000 -0.00003 -0.00003 2.10870 A4 2.08117 0.00045 0.00000 0.00838 0.00838 2.08955 A5 2.07993 -0.00034 0.00000 -0.00144 -0.00159 2.07833 A6 1.73799 0.00016 0.00000 -0.00294 -0.00296 1.73504 A7 2.03875 -0.00016 0.00000 0.00214 0.00203 2.04078 A8 1.52551 0.00049 0.00000 0.00125 0.00117 1.52668 A9 1.82665 -0.00044 0.00000 -0.01805 -0.01799 1.80866 A10 1.98931 0.00019 0.00000 0.00604 0.00599 1.99529 A11 1.24936 -0.00013 0.00000 0.00941 0.00941 1.25877 A12 2.11620 0.00034 0.00000 -0.00348 -0.00350 2.11270 A13 2.16407 -0.00051 0.00000 -0.00295 -0.00288 2.16119 A14 2.30822 0.00026 0.00000 -0.01761 -0.01769 2.29053 A15 1.98960 -0.00099 0.00000 -0.00686 -0.00690 1.98270 A16 2.18050 0.00135 0.00000 0.01896 0.01845 2.19895 A17 2.10972 -0.00032 0.00000 -0.01047 -0.01010 2.09962 A18 2.32155 -0.00116 0.00000 -0.03006 -0.03010 2.29145 A19 1.99965 0.00016 0.00000 0.01534 0.01517 2.01482 A20 1.99261 0.00047 0.00000 0.02301 0.02223 2.01484 A21 2.06178 -0.00003 0.00000 -0.00064 -0.00129 2.06050 A22 1.74984 0.00022 0.00000 0.00088 0.00077 1.75061 A23 1.74802 -0.00147 0.00000 -0.03053 -0.03014 1.71788 A24 2.02353 0.00010 0.00000 0.00290 0.00288 2.02641 A25 2.13050 -0.00004 0.00000 -0.00082 -0.00080 2.12970 A26 2.10723 -0.00007 0.00000 -0.00368 -0.00372 2.10351 A27 0.95215 -0.00024 0.00000 0.00370 0.00358 0.95573 A28 1.13925 0.00037 0.00000 0.01417 0.01424 1.15349 A29 1.62140 0.00025 0.00000 0.01966 0.01966 1.64105 A30 2.06595 0.00000 0.00000 0.01101 0.01054 2.07649 A31 1.59165 -0.00085 0.00000 -0.00513 -0.00531 1.58634 A32 1.76163 0.00000 0.00000 -0.01500 -0.01498 1.74665 A33 1.99342 -0.00055 0.00000 -0.00554 -0.00565 1.98777 A34 1.70713 -0.00032 0.00000 0.01233 0.01229 1.71941 A35 2.11639 0.00041 0.00000 0.00078 0.00076 2.11716 A36 2.12517 -0.00041 0.00000 -0.00081 -0.00083 2.12434 A37 2.04162 0.00000 0.00000 0.00002 0.00001 2.04162 A38 1.24444 0.00020 0.00000 0.01262 0.01263 1.25708 A39 2.12984 -0.00010 0.00000 -0.00247 -0.00243 2.12741 A40 2.11187 0.00004 0.00000 -0.00117 -0.00123 2.11064 A41 1.75284 0.00017 0.00000 0.00059 0.00057 1.75341 A42 1.70216 0.00003 0.00000 -0.00821 -0.00816 1.69400 A43 2.04115 0.00007 0.00000 0.00382 0.00381 2.04496 D1 0.55156 0.00029 0.00000 -0.01342 -0.01345 0.53811 D2 -3.03053 0.00011 0.00000 0.00979 0.00976 -3.02077 D3 -1.06112 -0.00046 0.00000 -0.01481 -0.01472 -1.07584 D4 -2.71651 0.00010 0.00000 -0.02590 -0.02589 -2.74240 D5 -0.01541 -0.00007 0.00000 -0.00269 -0.00268 -0.01809 D6 1.95400 -0.00064 0.00000 -0.02729 -0.02717 1.92683 D7 0.07789 -0.00005 0.00000 -0.00537 -0.00525 0.07264 D8 2.99736 -0.00016 0.00000 -0.01385 -0.01373 2.98364 D9 -2.93561 0.00012 0.00000 0.00722 0.00730 -2.92831 D10 -0.01613 0.00001 0.00000 -0.00125 -0.00118 -0.01731 D11 -0.45596 -0.00022 0.00000 0.01201 0.01197 -0.44398 D12 -1.17940 0.00001 0.00000 -0.00144 -0.00145 -1.18084 D13 2.85544 -0.00024 0.00000 0.01460 0.01465 2.87009 D14 3.11595 0.00000 0.00000 -0.00973 -0.00981 3.10614 D15 2.39251 0.00024 0.00000 -0.02317 -0.02322 2.36928 D16 0.14416 -0.00002 0.00000 -0.00714 -0.00713 0.13703 D17 1.28115 0.00026 0.00000 0.00973 0.00964 1.29080 D18 0.55771 0.00049 0.00000 -0.00371 -0.00377 0.55394 D19 -1.69063 0.00024 0.00000 0.01232 0.01232 -1.67831 D20 0.75481 0.00074 0.00000 0.03006 0.02997 0.78478 D21 2.76110 -0.00001 0.00000 0.02155 0.02149 2.78259 D22 -1.32610 0.00020 0.00000 0.02148 0.02140 -1.30469 D23 0.68019 -0.00055 0.00000 0.01296 0.01292 0.69311 D24 2.91408 0.00027 0.00000 0.02041 0.02041 2.93449 D25 -1.36282 -0.00048 0.00000 0.01189 0.01193 -1.35089 D26 -0.20843 0.00024 0.00000 0.00612 0.00617 -0.20226 D27 2.84545 0.00069 0.00000 0.02679 0.02726 2.87270 D28 2.75802 0.00036 0.00000 0.00342 0.00337 2.76139 D29 -0.47129 0.00081 0.00000 0.02409 0.02446 -0.44683 D30 1.77527 -0.00051 0.00000 -0.01933 -0.01903 1.75623 D31 -1.12054 0.00007 0.00000 0.01182 0.01171 -1.10883 D32 -2.48575 -0.00015 0.00000 -0.01729 -0.01712 -2.50287 D33 0.90163 0.00043 0.00000 0.01386 0.01363 0.91525 D34 1.39806 -0.00006 0.00000 -0.01255 -0.01251 1.38556 D35 2.98257 0.00031 0.00000 -0.00317 -0.00322 2.97935 D36 -0.13067 -0.00020 0.00000 -0.01072 -0.01076 -0.14143 D37 -1.55621 -0.00016 0.00000 -0.01057 -0.01043 -1.56664 D38 0.02830 0.00020 0.00000 -0.00119 -0.00115 0.02715 D39 -3.08494 -0.00030 0.00000 -0.00874 -0.00869 -3.09363 D40 -0.22471 -0.00034 0.00000 -0.01187 -0.01177 -0.23648 D41 1.35979 0.00002 0.00000 -0.00249 -0.00249 1.35731 D42 -1.75345 -0.00048 0.00000 -0.01004 -0.01003 -1.76347 D43 0.81352 -0.00037 0.00000 -0.02169 -0.02178 0.79174 D44 -3.01463 0.00038 0.00000 0.02585 0.02648 -2.98816 D45 -2.24430 -0.00089 0.00000 -0.04307 -0.04312 -2.28742 D46 0.21074 -0.00014 0.00000 0.00448 0.00513 0.21587 D47 2.23613 0.00069 0.00000 -0.00531 -0.00461 2.23152 D48 3.11624 0.00009 0.00000 -0.00832 -0.00842 3.10782 D49 -0.02709 -0.00015 0.00000 -0.01916 -0.01926 -0.04634 D50 -0.11874 0.00055 0.00000 0.01399 0.01425 -0.10449 D51 3.02112 0.00030 0.00000 0.00315 0.00341 3.02453 D52 0.73889 -0.00043 0.00000 0.03442 0.03426 0.77315 D53 -2.40444 -0.00068 0.00000 0.02358 0.02342 -2.38101 D54 -0.75601 -0.00008 0.00000 0.01899 0.01909 -0.73693 D55 2.60451 0.00002 0.00000 0.02696 0.02704 2.63155 D56 3.10081 -0.00108 0.00000 -0.04067 -0.04045 3.06036 D57 0.17815 -0.00098 0.00000 -0.03270 -0.03249 0.14565 D58 1.22540 0.00055 0.00000 -0.00468 -0.00475 1.22065 D59 -1.69726 0.00065 0.00000 0.00330 0.00321 -1.69405 D60 -1.58008 0.00011 0.00000 -0.00064 -0.00053 -1.58061 D61 -1.32618 0.00076 0.00000 0.03481 0.03490 -1.29129 D62 2.58640 0.00055 0.00000 0.00955 0.00994 2.59634 D63 2.84030 0.00119 0.00000 0.04500 0.04536 2.88566 D64 0.53514 -0.00022 0.00000 -0.00531 -0.00535 0.52979 D65 -1.25480 0.00025 0.00000 0.01430 0.01422 -1.24058 D66 0.69444 -0.00009 0.00000 -0.01382 -0.01380 0.68063 D67 -1.09550 0.00038 0.00000 0.00580 0.00577 -1.08974 D68 0.30791 -0.00072 0.00000 -0.03600 -0.03585 0.27206 D69 -1.48203 -0.00025 0.00000 -0.01639 -0.01628 -1.49831 D70 -0.16152 0.00041 0.00000 -0.00933 -0.00938 -0.17091 D71 1.51966 -0.00068 0.00000 -0.02356 -0.02365 1.49601 D72 -0.39882 -0.00016 0.00000 0.01236 0.01252 -0.38629 D73 -2.50135 -0.00001 0.00000 0.01495 0.01499 -2.48635 D74 1.69993 -0.00014 0.00000 0.01314 0.01317 1.71311 Item Value Threshold Converged? Maximum Force 0.004000 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.059956 0.001800 NO RMS Displacement 0.014228 0.001200 NO Predicted change in Energy=-2.205228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059508 0.131429 0.094626 2 6 0 0.230896 -0.360371 0.427498 3 6 0 1.215256 0.536629 1.025861 4 6 0 1.010954 1.972356 0.702756 5 6 0 0.017109 2.203660 -0.379885 6 6 0 -1.197665 1.446538 -0.273786 7 1 0 -1.892482 -0.561140 0.009144 8 1 0 0.360130 -1.423313 0.608374 9 1 0 -0.047596 3.224407 -0.743144 10 1 0 -2.126555 1.836879 -0.674237 11 8 0 0.738834 1.449709 -1.840811 12 16 0 1.368166 0.004195 -1.725031 13 8 0 2.784892 -0.001342 -1.274868 14 6 0 1.574628 3.011969 1.338166 15 1 0 1.395514 4.033066 1.017613 16 1 0 2.218802 2.872508 2.199821 17 6 0 2.318678 0.053094 1.633573 18 1 0 3.127746 0.700319 1.950460 19 1 0 2.438362 -1.011012 1.807719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420498 0.000000 3 C 2.491172 1.460005 0.000000 4 C 2.836485 2.475050 1.485748 0.000000 5 C 2.382941 2.696633 2.488106 1.487730 0.000000 6 C 1.372708 2.407801 2.887769 2.471461 1.435328 7 H 1.086648 2.173491 3.449181 3.915308 3.382603 8 H 2.167149 1.085939 2.178740 3.458764 3.774818 9 H 3.360407 3.781349 3.456635 2.186044 1.085389 10 H 2.153671 3.405775 3.968461 3.429056 2.194645 11 O 2.952594 2.946119 3.046063 2.610927 1.795448 12 S 3.036601 2.461640 2.806113 3.145696 2.910742 13 O 4.083204 3.090283 2.836640 3.309583 3.650158 14 C 4.096654 3.742674 2.520712 1.342487 2.455795 15 H 4.701256 4.583324 3.501089 2.119798 2.683230 16 H 4.763683 4.188604 2.800288 2.123764 3.456833 17 C 3.713036 2.446304 1.349318 2.502025 3.738471 18 H 4.615285 3.440381 2.130562 2.766885 4.167326 19 H 4.058935 2.683515 2.121906 3.486965 4.580633 6 7 8 9 10 6 C 0.000000 7 H 2.143267 0.000000 8 H 3.382452 2.485293 0.000000 9 H 2.168818 4.277839 4.857380 0.000000 10 H 1.084234 2.504455 4.296224 2.500411 0.000000 11 O 2.491105 3.793372 3.794230 2.230000 3.117892 12 S 3.281761 3.736147 2.915252 3.652157 4.083623 13 O 4.354227 4.882611 3.383500 4.325643 5.278459 14 C 3.568554 5.153083 4.656106 2.647375 4.373713 15 H 3.883608 5.738872 5.568802 2.415939 4.482250 16 H 4.452457 5.787198 4.943828 3.731145 5.311767 17 C 4.236080 4.555208 2.658330 4.615763 5.316763 18 H 4.920701 5.528352 3.737741 4.869222 5.982348 19 H 4.857254 4.710994 2.434639 5.534046 5.925290 11 12 13 14 15 11 O 0.000000 12 S 1.580814 0.000000 13 O 2.571419 1.486536 0.000000 14 C 3.639382 4.297965 4.168061 0.000000 15 H 3.908394 4.873873 4.843789 1.085115 0.000000 16 H 4.532259 4.935105 4.544550 1.084831 1.849950 17 C 4.064208 3.490857 2.946073 3.065260 4.131805 18 H 4.543372 4.133999 3.318527 2.851457 3.870146 19 H 4.717554 3.828353 3.262187 4.141364 5.211000 16 17 18 19 16 H 0.000000 17 C 2.877448 0.000000 18 H 2.367861 1.083471 0.000000 19 H 3.909434 1.084883 1.850481 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 -0.204728 -1.481205 1.506547 2 6 0 0.121841 -0.098901 1.526578 3 6 0 -0.676738 0.844888 0.749952 4 6 0 -1.364153 0.244948 -0.422643 5 6 0 -0.899495 -1.130920 -0.745787 6 6 0 -0.769195 -2.017047 0.375805 7 1 0 0.111597 -2.119602 2.327030 8 1 0 0.670214 0.301642 2.373995 9 1 0 -1.270116 -1.540868 -1.679944 10 1 0 -0.905106 -3.085588 0.252065 11 8 0 0.825216 -0.941512 -1.207446 12 16 0 1.765743 -0.047127 -0.304973 13 8 0 1.729536 1.399282 -0.646120 14 6 0 -2.368328 0.801601 -1.118373 15 1 0 -2.795759 0.307449 -1.984739 16 1 0 -2.796932 1.757221 -0.835621 17 6 0 -0.602854 2.172551 0.979106 18 1 0 -1.071214 2.894064 0.320343 19 1 0 -0.050700 2.562059 1.827859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2712059 1.1247425 0.9351840 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.0099015328 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.11D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.005565 -0.005563 0.016754 Ang= -2.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172888861 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0066 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 -0.000150018 -0.000263809 0.000016551 2 6 0.000034761 -0.000301205 -0.000486042 3 6 0.000246049 0.000030952 -0.000751323 4 6 -0.001335310 0.000116857 -0.000135616 5 6 0.000372027 -0.000327787 0.000102157 6 6 0.000083482 -0.000057622 -0.000432224 7 1 0.000012660 0.000003519 -0.000193097 8 1 -0.000100990 0.000051888 0.000589034 9 1 -0.000007141 -0.000112076 -0.000079936 10 1 -0.000037096 0.000053435 0.000138431 11 8 -0.000126319 0.001709938 0.000857402 12 16 -0.000601515 -0.000498114 0.000570006 13 8 0.000710856 -0.000570941 -0.000712878 14 6 0.000650102 -0.000541878 -0.000320572 15 1 -0.000086502 -0.000041870 0.000103789 16 1 0.000108809 -0.000041757 -0.000062940 17 6 0.000169083 0.000558191 -0.000000527 18 1 -0.000015981 -0.000130787 0.000561426 19 1 0.000073042 0.000363066 0.000236359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709938 RMS 0.000447731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877399 RMS 0.000200185 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01199 0.00371 0.00857 0.01017 0.01242 Eigenvalues --- 0.01402 0.01561 0.01605 0.01685 0.01916 Eigenvalues --- 0.02031 0.02098 0.02306 0.02605 0.03096 Eigenvalues --- 0.03513 0.03626 0.04567 0.04917 0.05127 Eigenvalues --- 0.05466 0.06325 0.07235 0.08256 0.09606 Eigenvalues --- 0.10823 0.10949 0.11467 0.11763 0.12278 Eigenvalues --- 0.12729 0.13087 0.14829 0.20810 0.23861 Eigenvalues --- 0.27875 0.31570 0.34919 0.35107 0.35214 Eigenvalues --- 0.35660 0.36053 0.36463 0.36720 0.37136 Eigenvalues --- 0.41819 0.47495 0.47866 0.49849 0.52115 Eigenvalues --- 0.68475 Eigenvectors required to have negative eigenvalues: R15 R6 D53 D52 D54 1 -0.51339 -0.25293 -0.23974 -0.22019 -0.20813 D43 D45 D55 D1 D4 1 0.20463 0.19405 -0.19081 0.18925 0.18369 RFO step: Lambda0=6.077892132D-07 Lambda=-1.03501586D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564838 RMS(Int)= 0.00005232 Iteration 2 RMS(Cart)= 0.00004191 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68435 0.00007 0.00000 0.00235 0.00234 2.68669 R2 2.59404 0.00008 0.00000 0.00009 0.00007 2.59412 R3 2.05347 0.00000 0.00000 -0.00007 -0.00007 2.05340 R4 2.75901 0.00033 0.00000 0.00234 0.00236 2.76137 R5 2.05213 0.00004 0.00000 0.00023 0.00023 2.05236 R6 4.65183 -0.00018 0.00000 -0.03219 -0.03221 4.61961 R7 2.80766 -0.00049 0.00000 -0.00045 -0.00042 2.80723 R8 5.75622 -0.00006 0.00000 -0.01001 -0.01008 5.74615 R9 2.54984 0.00015 0.00000 -0.00038 -0.00039 2.54945 R10 2.81140 -0.00020 0.00000 -0.00145 -0.00142 2.80998 R11 4.93394 -0.00050 0.00000 -0.00509 -0.00511 4.92883 R12 2.53693 -0.00033 0.00000 -0.00092 -0.00092 2.53601 R13 2.71238 0.00003 0.00000 -0.00026 -0.00027 2.71211 R14 2.05109 -0.00008 0.00000 -0.00021 -0.00021 2.05088 R15 3.39290 -0.00058 0.00000 -0.00080 -0.00077 3.39214 R16 2.04890 0.00000 0.00000 -0.00007 -0.00007 2.04883 R17 2.98731 0.00088 0.00000 0.00313 0.00316 2.99047 R18 2.80915 0.00056 0.00000 0.00022 0.00024 2.80939 R19 5.56727 0.00049 0.00000 0.00386 0.00389 5.57117 R20 2.05057 -0.00006 0.00000 -0.00014 -0.00014 2.05043 R21 2.05003 0.00002 0.00000 -0.00020 -0.00020 2.04984 R22 2.04746 0.00007 0.00000 0.00007 0.00007 2.04753 R23 2.05013 -0.00031 0.00000 -0.00038 -0.00038 2.04975 A1 2.07831 -0.00012 0.00000 -0.00149 -0.00149 2.07683 A2 2.08762 0.00010 0.00000 0.00046 0.00045 2.08807 A3 2.10870 0.00002 0.00000 0.00054 0.00053 2.10923 A4 2.08955 0.00003 0.00000 0.00016 0.00016 2.08971 A5 2.07833 -0.00004 0.00000 -0.00099 -0.00103 2.07730 A6 1.73504 -0.00002 0.00000 0.00061 0.00060 1.73563 A7 2.04078 -0.00001 0.00000 -0.00371 -0.00374 2.03704 A8 1.52668 -0.00007 0.00000 0.00398 0.00396 1.53064 A9 1.80866 0.00015 0.00000 0.00656 0.00660 1.81526 A10 1.99529 -0.00002 0.00000 -0.00090 -0.00091 1.99438 A11 1.25877 0.00011 0.00000 0.00082 0.00083 1.25960 A12 2.11270 0.00010 0.00000 0.00098 0.00100 2.11370 A13 2.16119 -0.00006 0.00000 -0.00001 -0.00003 2.16116 A14 2.29053 0.00014 0.00000 -0.00318 -0.00322 2.28731 A15 1.98270 0.00015 0.00000 -0.00096 -0.00098 1.98172 A16 2.19895 -0.00050 0.00000 -0.00093 -0.00095 2.19801 A17 2.09962 0.00036 0.00000 0.00243 0.00243 2.10205 A18 2.29145 0.00003 0.00000 -0.00332 -0.00334 2.28810 A19 2.01482 0.00008 0.00000 0.00153 0.00152 2.01634 A20 2.01484 0.00002 0.00000 0.00043 0.00044 2.01528 A21 2.06050 -0.00002 0.00000 -0.00014 -0.00016 2.06034 A22 1.75061 0.00001 0.00000 0.00243 0.00246 1.75307 A23 1.71788 -0.00019 0.00000 -0.00357 -0.00356 1.71432 A24 2.02641 0.00003 0.00000 -0.00044 -0.00044 2.02597 A25 2.12970 0.00001 0.00000 0.00122 0.00121 2.13091 A26 2.10351 -0.00001 0.00000 0.00046 0.00045 2.10397 A27 0.95573 -0.00008 0.00000 0.00148 0.00150 0.95723 A28 1.15349 -0.00007 0.00000 -0.00289 -0.00288 1.15061 A29 1.64105 -0.00015 0.00000 0.00040 0.00036 1.64142 A30 2.07649 -0.00020 0.00000 -0.00534 -0.00542 2.07107 A31 1.58634 -0.00001 0.00000 0.00772 0.00772 1.59406 A32 1.74665 0.00020 0.00000 0.00631 0.00624 1.75289 A33 1.98777 0.00002 0.00000 0.00272 0.00267 1.99044 A34 1.71941 -0.00025 0.00000 -0.00768 -0.00768 1.71173 A35 2.11716 0.00004 0.00000 0.00043 0.00043 2.11759 A36 2.12434 -0.00005 0.00000 -0.00073 -0.00073 2.12361 A37 2.04162 0.00001 0.00000 0.00030 0.00030 2.04192 A38 1.25708 0.00002 0.00000 0.00253 0.00248 1.25956 A39 2.12741 0.00027 0.00000 0.00476 0.00470 2.13211 A40 2.11064 0.00000 0.00000 -0.00122 -0.00120 2.10944 A41 1.75341 0.00034 0.00000 0.01679 0.01679 1.77021 A42 1.69400 -0.00002 0.00000 -0.01429 -0.01428 1.67972 A43 2.04496 -0.00026 0.00000 -0.00345 -0.00342 2.04154 D1 0.53811 -0.00015 0.00000 0.00379 0.00379 0.54190 D2 -3.02077 -0.00022 0.00000 -0.00919 -0.00919 -3.02995 D3 -1.07584 -0.00007 0.00000 -0.00124 -0.00121 -1.07705 D4 -2.74240 -0.00011 0.00000 -0.00020 -0.00020 -2.74261 D5 -0.01809 -0.00018 0.00000 -0.01318 -0.01318 -0.03128 D6 1.92683 -0.00002 0.00000 -0.00522 -0.00521 1.92162 D7 0.07264 -0.00001 0.00000 -0.00467 -0.00467 0.06797 D8 2.98364 0.00013 0.00000 0.00137 0.00136 2.98500 D9 -2.92831 -0.00006 0.00000 -0.00062 -0.00061 -2.92892 D10 -0.01731 0.00009 0.00000 0.00541 0.00542 -0.01189 D11 -0.44398 0.00009 0.00000 0.00048 0.00049 -0.44349 D12 -1.18084 0.00020 0.00000 -0.00314 -0.00316 -1.18400 D13 2.87009 -0.00002 0.00000 0.00010 0.00012 2.87021 D14 3.10614 0.00016 0.00000 0.01258 0.01257 3.11872 D15 2.36928 0.00028 0.00000 0.00896 0.00892 2.37821 D16 0.13703 0.00005 0.00000 0.01220 0.01220 0.14924 D17 1.29080 0.00002 0.00000 0.00347 0.00345 1.29425 D18 0.55394 0.00014 0.00000 -0.00016 -0.00020 0.55374 D19 -1.67831 -0.00008 0.00000 0.00308 0.00308 -1.67523 D20 0.78478 0.00015 0.00000 0.01061 0.01061 0.79540 D21 2.78259 0.00019 0.00000 0.01556 0.01560 2.79819 D22 -1.30469 0.00014 0.00000 0.00976 0.00976 -1.29493 D23 0.69311 0.00017 0.00000 0.01471 0.01475 0.70786 D24 2.93449 0.00015 0.00000 0.01211 0.01210 2.94659 D25 -1.35089 0.00019 0.00000 0.01706 0.01708 -1.33381 D26 -0.20226 0.00000 0.00000 -0.00355 -0.00355 -0.20581 D27 2.87270 0.00017 0.00000 0.00595 0.00594 2.87865 D28 2.76139 0.00013 0.00000 -0.00304 -0.00306 2.75833 D29 -0.44683 0.00030 0.00000 0.00646 0.00644 -0.44039 D30 1.75623 -0.00004 0.00000 -0.00343 -0.00346 1.75278 D31 -1.10883 0.00014 0.00000 0.01360 0.01358 -1.09525 D32 -2.50287 0.00018 0.00000 -0.00167 -0.00167 -2.50455 D33 0.91525 0.00037 0.00000 0.01536 0.01536 0.93062 D34 1.38556 0.00000 0.00000 -0.01284 -0.01287 1.37269 D35 2.97935 0.00034 0.00000 0.00769 0.00769 2.98703 D36 -0.14143 0.00001 0.00000 0.00257 0.00257 -0.13886 D37 -1.56664 -0.00013 0.00000 -0.01319 -0.01320 -1.57984 D38 0.02715 0.00022 0.00000 0.00734 0.00736 0.03450 D39 -3.09363 -0.00012 0.00000 0.00222 0.00224 -3.09139 D40 -0.23648 -0.00034 0.00000 -0.01288 -0.01291 -0.24939 D41 1.35731 0.00001 0.00000 0.00765 0.00765 1.36495 D42 -1.76347 -0.00033 0.00000 0.00253 0.00253 -1.76094 D43 0.79174 -0.00009 0.00000 0.00399 0.00400 0.79574 D44 -2.98816 0.00000 0.00000 0.00655 0.00656 -2.98160 D45 -2.28742 -0.00021 0.00000 -0.00478 -0.00478 -2.29220 D46 0.21587 -0.00012 0.00000 -0.00222 -0.00222 0.21365 D47 2.23152 -0.00036 0.00000 0.00672 0.00672 2.23823 D48 3.10782 -0.00008 0.00000 -0.00106 -0.00107 3.10675 D49 -0.04634 -0.00009 0.00000 -0.00146 -0.00146 -0.04780 D50 -0.10449 0.00009 0.00000 0.00889 0.00890 -0.09560 D51 3.02453 0.00009 0.00000 0.00850 0.00851 3.03303 D52 0.77315 0.00022 0.00000 0.01189 0.01189 0.78504 D53 -2.38101 0.00022 0.00000 0.01150 0.01150 -2.36951 D54 -0.73693 0.00012 0.00000 0.00037 0.00037 -0.73656 D55 2.63155 -0.00002 0.00000 -0.00568 -0.00567 2.62588 D56 3.06036 0.00001 0.00000 -0.00250 -0.00251 3.05785 D57 0.14565 -0.00013 0.00000 -0.00855 -0.00855 0.13710 D58 1.22065 0.00024 0.00000 0.00029 0.00027 1.22092 D59 -1.69405 0.00010 0.00000 -0.00575 -0.00577 -1.69983 D60 -1.58061 -0.00016 0.00000 -0.00189 -0.00188 -1.58249 D61 -1.29129 -0.00001 0.00000 0.01470 0.01464 -1.27665 D62 2.59634 -0.00008 0.00000 -0.00136 -0.00134 2.59501 D63 2.88566 0.00007 0.00000 0.01524 0.01519 2.90085 D64 0.52979 0.00007 0.00000 0.00081 0.00079 0.53058 D65 -1.24058 -0.00015 0.00000 -0.00992 -0.00991 -1.25049 D66 0.68063 -0.00001 0.00000 -0.00707 -0.00713 0.67351 D67 -1.08974 -0.00023 0.00000 -0.01781 -0.01782 -1.10756 D68 0.27206 -0.00005 0.00000 -0.01450 -0.01449 0.25757 D69 -1.49831 -0.00027 0.00000 -0.02523 -0.02519 -1.52350 D70 -0.17091 -0.00020 0.00000 -0.01252 -0.01255 -0.18345 D71 1.49601 -0.00012 0.00000 -0.00039 -0.00041 1.49560 D72 -0.38629 0.00022 0.00000 0.01273 0.01270 -0.37359 D73 -2.48635 0.00002 0.00000 0.01215 0.01206 -2.47429 D74 1.71311 0.00022 0.00000 0.01566 0.01567 1.72878 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.041863 0.001800 NO RMS Displacement 0.005654 0.001200 NO Predicted change in Energy=-5.183911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059600 0.131002 0.091518 2 6 0 0.233174 -0.359092 0.422990 3 6 0 1.216377 0.539028 1.024611 4 6 0 1.007256 1.974834 0.706004 5 6 0 0.015922 2.204398 -0.378277 6 6 0 -1.198352 1.446106 -0.276838 7 1 0 -1.891104 -0.562972 0.003634 8 1 0 0.361578 -1.420797 0.612270 9 1 0 -0.048361 3.224339 -0.743537 10 1 0 -2.127515 1.837735 -0.675288 11 8 0 0.746651 1.455012 -1.836573 12 16 0 1.359414 0.000913 -1.716642 13 8 0 2.780411 -0.023495 -1.280365 14 6 0 1.573267 3.012989 1.340691 15 1 0 1.391828 4.034802 1.024007 16 1 0 2.221774 2.871209 2.198579 17 6 0 2.321302 0.057442 1.630677 18 1 0 3.127782 0.703125 1.957288 19 1 0 2.444358 -1.006997 1.799098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421735 0.000000 3 C 2.493436 1.461252 0.000000 4 C 2.837112 2.475179 1.485524 0.000000 5 C 2.382524 2.694570 2.486492 1.486979 0.000000 6 C 1.372747 2.407855 2.889200 2.471889 1.435186 7 H 1.086611 2.174853 3.451556 3.915900 3.382446 8 H 2.167720 1.086062 2.177526 3.457744 3.773949 9 H 3.359859 3.779025 3.454969 2.185580 1.085278 10 H 2.154383 3.406628 3.969623 3.428345 2.194762 11 O 2.955178 2.942831 3.040731 2.608223 1.795041 12 S 3.022911 2.444595 2.797230 3.144772 2.907152 13 O 4.080638 3.082605 2.841751 3.329122 3.663286 14 C 4.098569 3.742854 2.519476 1.341999 2.456418 15 H 4.703050 4.583667 3.500174 2.119549 2.685125 16 H 4.766115 4.188328 2.797872 2.122810 3.456964 17 C 3.715498 2.447915 1.349111 2.501626 3.736320 18 H 4.619804 3.444000 2.133139 2.771207 4.170414 19 H 4.060615 2.683801 2.120839 3.485890 4.577260 6 7 8 9 10 6 C 0.000000 7 H 2.143586 0.000000 8 H 3.382754 2.486137 0.000000 9 H 2.168502 4.277580 4.856290 0.000000 10 H 1.084195 2.506036 4.297838 2.500042 0.000000 11 O 2.493168 3.796890 3.796760 2.226497 3.123442 12 S 3.271663 3.720643 2.905299 3.649553 4.076396 13 O 4.358594 4.874704 3.374207 4.340341 5.283751 14 C 3.571189 5.155296 4.653734 2.649217 4.375063 15 H 3.886203 5.740934 5.567270 2.419753 4.483356 16 H 4.455992 5.790263 4.939435 3.732862 5.314460 17 C 4.237330 4.558130 2.657605 4.613181 5.317790 18 H 4.925320 5.532539 3.737914 4.872255 5.986313 19 H 4.857628 4.713500 2.432645 5.530176 5.925968 11 12 13 14 15 11 O 0.000000 12 S 1.582487 0.000000 13 O 2.575175 1.486663 0.000000 14 C 3.633950 4.297164 4.188958 0.000000 15 H 3.905699 4.876932 4.869093 1.085039 0.000000 16 H 4.523721 4.930640 4.560091 1.084728 1.849967 17 C 4.056421 3.483241 2.948134 3.062500 4.129329 18 H 4.541861 4.137390 3.336321 2.851698 3.870997 19 H 4.707631 3.814893 3.250122 4.138746 5.208485 16 17 18 19 16 H 0.000000 17 C 2.872229 0.000000 18 H 2.362130 1.083509 0.000000 19 H 3.905074 1.084683 1.848407 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 -0.198030 -1.478415 1.507407 2 6 0 0.137206 -0.096821 1.519523 3 6 0 -0.665708 0.850500 0.749348 4 6 0 -1.370786 0.250327 -0.412306 5 6 0 -0.913976 -1.126839 -0.737641 6 6 0 -0.775159 -2.013229 0.382538 7 1 0 0.124395 -2.116783 2.325484 8 1 0 0.687678 0.304373 2.365428 9 1 0 -1.292639 -1.536383 -1.668616 10 1 0 -0.920665 -3.080813 0.261820 11 8 0 0.805001 -0.940004 -1.219701 12 16 0 1.756904 -0.060988 -0.311143 13 8 0 1.749400 1.386769 -0.648943 14 6 0 -2.375512 0.813788 -1.100782 15 1 0 -2.816849 0.320191 -1.960372 16 1 0 -2.790985 1.775054 -0.817969 17 6 0 -0.581874 2.178331 0.972811 18 1 0 -1.058380 2.903592 0.324021 19 1 0 -0.015197 2.566611 1.812248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2737923 1.1255445 0.9348823 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 723.2773237566 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.10D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000422 -0.003408 0.003235 Ang= 0.54 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172949386 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0066 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 -0.000094748 0.000533746 -0.000063203 2 6 0.000417954 -0.000028003 -0.000426699 3 6 -0.000070636 0.000408763 -0.000287202 4 6 -0.000756120 -0.000338313 -0.000323821 5 6 0.000761204 0.000277868 -0.000864051 6 6 -0.000298003 -0.000883246 0.000115247 7 1 -0.000006220 0.000021713 0.000016846 8 1 -0.000047904 -0.000006754 0.000054446 9 1 -0.000141235 0.000072655 0.000172553 10 1 -0.000026644 -0.000022262 0.000020476 11 8 -0.000320335 0.001124639 0.002184884 12 16 -0.000091106 -0.001361126 -0.001039591 13 8 0.000251781 -0.000005590 -0.000295293 14 6 0.000583441 -0.000098787 -0.000138598 15 1 -0.000026324 0.000002840 0.000039709 16 1 0.000049640 0.000033649 0.000058901 17 6 -0.000046121 -0.000045364 0.000332321 18 1 -0.000143893 0.000157626 0.000139352 19 1 0.000005269 0.000155945 0.000303721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184884 RMS 0.000494842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874720 RMS 0.000182441 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 --- -0.01292 0.00152 0.00621 0.01011 0.01188 Eigenvalues --- 0.01321 0.01542 0.01667 0.01731 0.01816 Eigenvalues --- 0.01982 0.02077 0.02308 0.02345 0.03149 Eigenvalues --- 0.03434 0.03599 0.04516 0.04685 0.05114 Eigenvalues --- 0.05487 0.06317 0.07240 0.08242 0.09548 Eigenvalues --- 0.10746 0.10955 0.11482 0.11754 0.12285 Eigenvalues --- 0.12732 0.13101 0.14833 0.20769 0.23802 Eigenvalues --- 0.27888 0.31312 0.34918 0.35107 0.35214 Eigenvalues --- 0.35659 0.36038 0.36437 0.36717 0.37126 Eigenvalues --- 0.41694 0.47458 0.47834 0.49803 0.52118 Eigenvalues --- 0.68491 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D53 D1 1 -0.50539 -0.33401 0.21050 -0.20600 0.20569 D55 D54 D15 D4 D52 1 -0.20509 -0.20293 0.18747 0.18695 -0.17622 RFO step: Lambda0=2.580224644D-05 Lambda=-1.72351699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01611025 RMS(Int)= 0.00034207 Iteration 2 RMS(Cart)= 0.00027028 RMS(Int)= 0.00016188 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68669 0.00011 0.00000 -0.00337 -0.00329 2.68340 R2 2.59412 -0.00050 0.00000 0.00165 0.00178 2.59590 R3 2.05340 -0.00001 0.00000 -0.00005 -0.00005 2.05335 R4 2.76137 0.00012 0.00000 0.00233 0.00239 2.76375 R5 2.05236 0.00001 0.00000 -0.00019 -0.00019 2.05217 R6 4.61961 0.00004 0.00000 -0.01297 -0.01318 4.60643 R7 2.80723 -0.00035 0.00000 0.00184 0.00183 2.80906 R8 5.74615 -0.00037 0.00000 -0.04686 -0.04732 5.69883 R9 2.54945 -0.00008 0.00000 -0.00100 -0.00111 2.54834 R10 2.80998 0.00003 0.00000 -0.00294 -0.00288 2.80710 R11 4.92883 -0.00050 0.00000 -0.02879 -0.02883 4.90000 R12 2.53601 0.00019 0.00000 0.00092 0.00092 2.53693 R13 2.71211 0.00048 0.00000 -0.00314 -0.00310 2.70901 R14 2.05088 0.00002 0.00000 -0.00025 -0.00025 2.05063 R15 3.39214 -0.00069 0.00000 0.02061 0.02086 3.41300 R16 2.04883 0.00001 0.00000 0.00009 0.00009 2.04892 R17 2.99047 0.00087 0.00000 -0.00425 -0.00404 2.98643 R18 2.80939 0.00028 0.00000 -0.00070 -0.00068 2.80870 R19 5.57117 0.00062 0.00000 0.02186 0.02214 5.59331 R20 2.05043 0.00000 0.00000 -0.00014 -0.00014 2.05029 R21 2.04984 0.00007 0.00000 -0.00018 -0.00018 2.04965 R22 2.04753 0.00003 0.00000 -0.00008 -0.00008 2.04745 R23 2.04975 -0.00011 0.00000 -0.00089 -0.00089 2.04887 A1 2.07683 0.00011 0.00000 -0.00094 -0.00098 2.07585 A2 2.08807 -0.00004 0.00000 0.00075 0.00075 2.08883 A3 2.10923 -0.00006 0.00000 -0.00095 -0.00096 2.10828 A4 2.08971 -0.00010 0.00000 -0.00319 -0.00313 2.08658 A5 2.07730 0.00001 0.00000 0.00097 0.00098 2.07828 A6 1.73563 0.00004 0.00000 0.00326 0.00323 1.73887 A7 2.03704 0.00004 0.00000 -0.00020 -0.00024 2.03680 A8 1.53064 0.00018 0.00000 0.01089 0.01070 1.54134 A9 1.81526 -0.00010 0.00000 -0.00848 -0.00833 1.80693 A10 1.99438 0.00003 0.00000 0.00251 0.00250 1.99689 A11 1.25960 -0.00003 0.00000 0.00512 0.00509 1.26469 A12 2.11370 0.00003 0.00000 0.00196 0.00200 2.11570 A13 2.16116 -0.00006 0.00000 -0.00239 -0.00252 2.15864 A14 2.28731 0.00017 0.00000 0.00050 0.00030 2.28761 A15 1.98172 0.00008 0.00000 -0.00103 -0.00107 1.98065 A16 2.19801 -0.00025 0.00000 -0.00304 -0.00329 2.19472 A17 2.10205 0.00017 0.00000 0.00494 0.00510 2.10715 A18 2.28810 0.00008 0.00000 -0.00895 -0.00920 2.27890 A19 2.01634 -0.00011 0.00000 0.00110 0.00116 2.01750 A20 2.01528 0.00002 0.00000 0.00527 0.00512 2.02040 A21 2.06034 0.00006 0.00000 0.00075 0.00079 2.06113 A22 1.75307 -0.00006 0.00000 0.00763 0.00742 1.76049 A23 1.71432 0.00008 0.00000 0.00437 0.00449 1.71881 A24 2.02597 -0.00002 0.00000 0.00351 0.00344 2.02941 A25 2.13091 -0.00002 0.00000 -0.00201 -0.00198 2.12893 A26 2.10397 0.00005 0.00000 -0.00161 -0.00157 2.10239 A27 0.95723 0.00005 0.00000 0.01030 0.01027 0.96750 A28 1.15061 0.00025 0.00000 0.01920 0.01914 1.16976 A29 1.64142 0.00021 0.00000 0.02826 0.02807 1.66949 A30 2.07107 0.00028 0.00000 0.01935 0.01855 2.08962 A31 1.59406 -0.00037 0.00000 -0.00550 -0.00565 1.58841 A32 1.75289 -0.00001 0.00000 -0.01509 -0.01535 1.73754 A33 1.99044 -0.00025 0.00000 0.00920 0.00930 1.99974 A34 1.71173 -0.00006 0.00000 0.00593 0.00546 1.71719 A35 2.11759 -0.00001 0.00000 -0.00179 -0.00179 2.11579 A36 2.12361 0.00005 0.00000 0.00294 0.00294 2.12655 A37 2.04192 -0.00004 0.00000 -0.00115 -0.00115 2.04077 A38 1.25956 -0.00002 0.00000 -0.00153 -0.00180 1.25776 A39 2.13211 -0.00019 0.00000 -0.00949 -0.00946 2.12264 A40 2.10944 0.00020 0.00000 0.00857 0.00840 2.11784 A41 1.77021 0.00013 0.00000 0.02952 0.02972 1.79993 A42 1.67972 0.00009 0.00000 -0.03148 -0.03107 1.64865 A43 2.04154 -0.00001 0.00000 0.00086 0.00100 2.04254 D1 0.54190 0.00007 0.00000 0.00469 0.00464 0.54654 D2 -3.02995 -0.00005 0.00000 -0.00158 -0.00154 -3.03149 D3 -1.07705 -0.00015 0.00000 -0.00930 -0.00910 -1.08615 D4 -2.74261 0.00010 0.00000 -0.00436 -0.00445 -2.74705 D5 -0.03128 -0.00001 0.00000 -0.01062 -0.01063 -0.04191 D6 1.92162 -0.00011 0.00000 -0.01834 -0.01819 1.90343 D7 0.06797 -0.00002 0.00000 -0.00689 -0.00689 0.06108 D8 2.98500 0.00003 0.00000 -0.00763 -0.00766 2.97734 D9 -2.92892 -0.00006 0.00000 0.00212 0.00216 -2.92676 D10 -0.01189 -0.00001 0.00000 0.00138 0.00139 -0.01050 D11 -0.44349 -0.00012 0.00000 -0.00340 -0.00334 -0.44683 D12 -1.18400 0.00005 0.00000 -0.01253 -0.01257 -1.19657 D13 2.87021 -0.00013 0.00000 -0.01585 -0.01569 2.85452 D14 3.11872 0.00000 0.00000 0.00242 0.00238 3.12110 D15 2.37821 0.00017 0.00000 -0.00671 -0.00684 2.37136 D16 0.14924 -0.00001 0.00000 -0.01004 -0.00997 0.13927 D17 1.29425 0.00002 0.00000 0.00641 0.00630 1.30055 D18 0.55374 0.00019 0.00000 -0.00272 -0.00292 0.55082 D19 -1.67523 0.00001 0.00000 -0.00605 -0.00605 -1.68127 D20 0.79540 0.00017 0.00000 0.03271 0.03255 0.82794 D21 2.79819 -0.00016 0.00000 0.03928 0.03929 2.83747 D22 -1.29493 0.00024 0.00000 0.03395 0.03369 -1.26124 D23 0.70786 -0.00009 0.00000 0.04052 0.04043 0.74829 D24 2.94659 0.00016 0.00000 0.03202 0.03191 2.97849 D25 -1.33381 -0.00017 0.00000 0.03859 0.03864 -1.29516 D26 -0.20581 0.00009 0.00000 0.00347 0.00340 -0.20241 D27 2.87865 0.00018 0.00000 0.02124 0.02124 2.89989 D28 2.75833 0.00011 0.00000 0.01682 0.01662 2.77495 D29 -0.44039 0.00021 0.00000 0.03459 0.03446 -0.40593 D30 1.75278 0.00013 0.00000 -0.00939 -0.00926 1.74352 D31 -1.09525 0.00016 0.00000 0.02703 0.02672 -1.06853 D32 -2.50455 0.00015 0.00000 -0.00260 -0.00243 -2.50698 D33 0.93062 0.00018 0.00000 0.03382 0.03354 0.96416 D34 1.37269 -0.00009 0.00000 -0.02652 -0.02649 1.34620 D35 2.98703 0.00011 0.00000 0.01127 0.01113 2.99817 D36 -0.13886 -0.00011 0.00000 0.01585 0.01586 -0.12300 D37 -1.57984 -0.00012 0.00000 -0.04076 -0.04057 -1.62041 D38 0.03450 0.00008 0.00000 -0.00296 -0.00295 0.03155 D39 -3.09139 -0.00014 0.00000 0.00162 0.00178 -3.08962 D40 -0.24939 -0.00018 0.00000 -0.03617 -0.03603 -0.28542 D41 1.36495 0.00002 0.00000 0.00163 0.00159 1.36655 D42 -1.76094 -0.00020 0.00000 0.00621 0.00632 -1.75462 D43 0.79574 -0.00008 0.00000 -0.00548 -0.00538 0.79036 D44 -2.98160 -0.00010 0.00000 0.00513 0.00529 -2.97631 D45 -2.29220 -0.00016 0.00000 -0.02189 -0.02193 -2.31413 D46 0.21365 -0.00018 0.00000 -0.01129 -0.01127 0.20238 D47 2.23823 -0.00023 0.00000 -0.00340 -0.00323 2.23501 D48 3.10675 -0.00003 0.00000 0.00249 0.00245 3.10920 D49 -0.04780 -0.00006 0.00000 0.00185 0.00182 -0.04599 D50 -0.09560 0.00006 0.00000 0.02119 0.02128 -0.07431 D51 3.03303 0.00004 0.00000 0.02055 0.02064 3.05368 D52 0.78504 0.00005 0.00000 0.04545 0.04539 0.83043 D53 -2.36951 0.00003 0.00000 0.04482 0.04475 -2.32476 D54 -0.73656 0.00004 0.00000 0.00556 0.00552 -0.73104 D55 2.62588 0.00000 0.00000 0.00635 0.00635 2.63223 D56 3.05785 0.00008 0.00000 -0.00704 -0.00705 3.05080 D57 0.13710 0.00004 0.00000 -0.00625 -0.00622 0.13089 D58 1.22092 -0.00001 0.00000 -0.01706 -0.01713 1.20378 D59 -1.69983 -0.00005 0.00000 -0.01627 -0.01630 -1.71613 D60 -1.58249 0.00005 0.00000 0.00566 0.00574 -1.57675 D61 -1.27665 0.00016 0.00000 0.04974 0.05009 -1.22656 D62 2.59501 -0.00002 0.00000 0.00144 0.00143 2.59643 D63 2.90085 0.00009 0.00000 0.04552 0.04578 2.94663 D64 0.53058 -0.00004 0.00000 -0.00513 -0.00524 0.52534 D65 -1.25049 0.00017 0.00000 0.01293 0.01327 -1.23721 D66 0.67351 -0.00005 0.00000 -0.01937 -0.01950 0.65401 D67 -1.10756 0.00016 0.00000 -0.00131 -0.00099 -1.10855 D68 0.25757 -0.00011 0.00000 -0.04385 -0.04412 0.21345 D69 -1.52350 0.00010 0.00000 -0.02579 -0.02561 -1.54911 D70 -0.18345 0.00007 0.00000 -0.03454 -0.03429 -0.21774 D71 1.49560 -0.00041 0.00000 -0.04562 -0.04579 1.44982 D72 -0.37359 -0.00008 0.00000 0.03785 0.03791 -0.33568 D73 -2.47429 0.00016 0.00000 0.05540 0.05534 -2.41895 D74 1.72878 0.00011 0.00000 0.05668 0.05687 1.78565 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.121098 0.001800 NO RMS Displacement 0.016085 0.001200 NO Predicted change in Energy=-7.697727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057385 0.128011 0.087317 2 6 0 0.237070 -0.358009 0.410664 3 6 0 1.214877 0.543507 1.019034 4 6 0 0.999289 1.981725 0.711291 5 6 0 0.005116 2.213582 -0.367799 6 6 0 -1.201677 1.445596 -0.273473 7 1 0 -1.885170 -0.569161 -0.009575 8 1 0 0.371258 -1.419718 0.595281 9 1 0 -0.065099 3.232904 -0.733302 10 1 0 -2.132320 1.833034 -0.672689 11 8 0 0.774145 1.462575 -1.819180 12 16 0 1.350979 -0.005961 -1.728787 13 8 0 2.767388 -0.087578 -1.285820 14 6 0 1.580088 3.014475 1.342451 15 1 0 1.391666 4.038333 1.036896 16 1 0 2.246724 2.868232 2.185441 17 6 0 2.315851 0.067456 1.635275 18 1 0 3.107713 0.725786 1.972096 19 1 0 2.455649 -0.995211 1.798728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419994 0.000000 3 C 2.490765 1.462516 0.000000 4 C 2.838222 2.479054 1.486491 0.000000 5 C 2.384459 2.696829 2.485152 1.485453 0.000000 6 C 1.373689 2.406455 2.885148 2.470110 1.433544 7 H 1.086584 2.173727 3.450559 3.917495 3.383070 8 H 2.166683 1.085963 2.178419 3.460880 3.776566 9 H 3.361310 3.780823 3.455703 2.187515 1.085145 10 H 2.154111 3.404164 3.965922 3.427023 2.192352 11 O 2.961469 2.928341 3.015691 2.592969 1.806080 12 S 3.019338 2.437618 2.805523 3.166790 2.930872 13 O 4.069505 3.058382 2.849721 3.375891 3.710559 14 C 4.106495 3.747743 2.518663 1.342485 2.459049 15 H 4.710644 4.588364 3.499341 2.118872 2.688011 16 H 4.777873 4.194898 2.798135 2.124878 3.460116 17 C 3.711949 2.449903 1.348525 2.500301 3.735995 18 H 4.610616 3.442859 2.127060 2.759070 4.161100 19 H 4.065952 2.693482 2.124874 3.487929 4.582063 6 7 8 9 10 6 C 0.000000 7 H 2.143840 0.000000 8 H 3.382142 2.486114 0.000000 9 H 2.167423 4.276931 4.858233 0.000000 10 H 1.084240 2.504265 4.296050 2.497341 0.000000 11 O 2.508659 3.804547 3.781475 2.239983 3.146303 12 S 3.277348 3.707499 2.891341 3.672399 4.078065 13 O 4.373665 4.848404 3.324842 4.399302 5.298284 14 C 3.579219 5.165117 4.656350 2.657650 4.386179 15 H 3.894198 5.749935 5.570150 2.429914 4.494942 16 H 4.467843 5.805714 4.942923 3.741200 5.330720 17 C 4.232681 4.556247 2.659833 4.615099 5.313209 18 H 4.912388 5.525649 3.739919 4.865343 5.973177 19 H 4.860822 4.721672 2.444008 5.535549 5.929278 11 12 13 14 15 11 O 0.000000 12 S 1.580350 0.000000 13 O 2.580787 1.486302 0.000000 14 C 3.613011 4.313702 4.235590 0.000000 15 H 3.895257 4.899691 4.930594 1.084966 0.000000 16 H 4.492365 4.938068 4.588851 1.084630 1.849167 17 C 4.031931 3.500468 2.959850 3.051559 4.120684 18 H 4.512447 4.161503 3.375115 2.822798 3.846087 19 H 4.685875 3.826522 3.230389 4.129452 5.200866 16 17 18 19 16 H 0.000000 17 C 2.855136 0.000000 18 H 2.318812 1.083464 0.000000 19 H 3.888365 1.084215 1.848533 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 -0.196255 -1.471149 1.509150 2 6 0 0.160626 -0.096736 1.506136 3 6 0 -0.647624 0.856724 0.746794 4 6 0 -1.385352 0.261742 -0.398373 5 6 0 -0.956194 -1.122602 -0.723932 6 6 0 -0.802173 -2.002957 0.396916 7 1 0 0.137310 -2.111871 2.320860 8 1 0 0.731128 0.302212 2.339612 9 1 0 -1.352067 -1.534405 -1.646560 10 1 0 -0.959944 -3.069667 0.283705 11 8 0 0.763466 -0.921850 -1.238122 12 16 0 1.760606 -0.094936 -0.332897 13 8 0 1.798188 1.361746 -0.625746 14 6 0 -2.381688 0.849253 -1.079850 15 1 0 -2.850765 0.357796 -1.925774 16 1 0 -2.763463 1.826878 -0.806133 17 6 0 -0.555920 2.183642 0.969051 18 1 0 -1.049692 2.902683 0.326352 19 1 0 0.032049 2.578670 1.789883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2802840 1.1179336 0.9293829 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.7630689690 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.06D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000409 -0.004679 0.007327 Ang= -1.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172907600 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0066 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 -0.000017438 0.000483879 -0.000682883 2 6 0.000257127 -0.000286512 0.000258887 3 6 -0.000776061 0.000124385 -0.000479666 4 6 0.000616495 -0.000357282 0.000226975 5 6 0.000331924 -0.001104894 0.001746217 6 6 -0.000240112 -0.000021253 -0.000625454 7 1 -0.000084895 0.000042084 0.000162279 8 1 -0.000064784 -0.000038504 0.000196133 9 1 0.000264831 -0.000020849 -0.000251963 10 1 -0.000086179 -0.000047447 0.000013289 11 8 -0.000277512 0.000952870 -0.000830023 12 16 -0.000551464 -0.000751769 0.001419145 13 8 0.000682522 0.000814473 -0.001197046 14 6 -0.000317084 0.000096316 -0.000634170 15 1 0.000191331 0.000082410 -0.000111944 16 1 -0.000263927 -0.000028144 0.000221926 17 6 0.000428120 0.000443015 -0.000120668 18 1 0.000367362 -0.000358164 0.000348155 19 1 -0.000460256 -0.000024613 0.000340813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746217 RMS 0.000534593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602753 RMS 0.000206150 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 --- -0.01441 0.00351 0.00475 0.00982 0.01163 Eigenvalues --- 0.01297 0.01546 0.01669 0.01748 0.01854 Eigenvalues --- 0.01966 0.02086 0.02305 0.02328 0.03182 Eigenvalues --- 0.03529 0.03627 0.04487 0.04692 0.05151 Eigenvalues --- 0.05495 0.06435 0.07250 0.08241 0.09546 Eigenvalues --- 0.10771 0.10957 0.11483 0.11831 0.12278 Eigenvalues --- 0.12757 0.13191 0.14850 0.20864 0.23825 Eigenvalues --- 0.27906 0.31404 0.34918 0.35107 0.35213 Eigenvalues --- 0.35659 0.36039 0.36437 0.36717 0.37131 Eigenvalues --- 0.41820 0.47468 0.47846 0.49820 0.52129 Eigenvalues --- 0.68721 Eigenvectors required to have negative eigenvalues: R15 R6 D55 R19 D54 1 0.52645 0.30464 0.19761 -0.19758 0.19544 D15 D43 D1 D53 D4 1 -0.19487 -0.19402 -0.19400 0.18061 -0.17804 RFO step: Lambda0=9.879406423D-06 Lambda=-2.20713062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01676411 RMS(Int)= 0.00019513 Iteration 2 RMS(Cart)= 0.00019563 RMS(Int)= 0.00007503 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68340 0.00027 0.00000 -0.00196 -0.00192 2.68148 R2 2.59590 -0.00037 0.00000 0.00161 0.00171 2.59760 R3 2.05335 0.00002 0.00000 0.00020 0.00020 2.05354 R4 2.76375 -0.00004 0.00000 -0.00409 -0.00413 2.75962 R5 2.05217 0.00006 0.00000 0.00005 0.00005 2.05223 R6 4.60643 -0.00015 0.00000 0.03206 0.03194 4.63837 R7 2.80906 -0.00034 0.00000 -0.00291 -0.00289 2.80617 R8 5.69883 0.00000 0.00000 0.01827 0.01819 5.71702 R9 2.54834 0.00034 0.00000 0.00159 0.00154 2.54989 R10 2.80710 -0.00052 0.00000 -0.00396 -0.00399 2.80311 R11 4.90000 -0.00003 0.00000 -0.00536 -0.00538 4.89462 R12 2.53693 -0.00030 0.00000 -0.00018 -0.00018 2.53675 R13 2.70901 0.00005 0.00000 -0.00179 -0.00175 2.70726 R14 2.05063 0.00005 0.00000 0.00032 0.00032 2.05095 R15 3.41300 -0.00014 0.00000 0.00894 0.00895 3.42195 R16 2.04892 0.00005 0.00000 -0.00005 -0.00005 2.04886 R17 2.98643 0.00015 0.00000 0.00172 0.00167 2.98810 R18 2.80870 0.00026 0.00000 0.00050 0.00054 2.80924 R19 5.59331 0.00058 0.00000 0.04085 0.04098 5.63429 R20 2.05029 0.00008 0.00000 0.00007 0.00007 2.05036 R21 2.04965 0.00001 0.00000 0.00014 0.00014 2.04980 R22 2.04745 0.00016 0.00000 0.00020 0.00020 2.04765 R23 2.04887 0.00002 0.00000 0.00083 0.00083 2.04970 A1 2.07585 -0.00005 0.00000 0.00351 0.00342 2.07927 A2 2.08883 0.00006 0.00000 -0.00153 -0.00151 2.08732 A3 2.10828 0.00001 0.00000 -0.00061 -0.00059 2.10769 A4 2.08658 0.00000 0.00000 0.00586 0.00575 2.09232 A5 2.07828 0.00005 0.00000 0.00132 0.00134 2.07961 A6 1.73887 -0.00013 0.00000 -0.01009 -0.00998 1.72888 A7 2.03680 -0.00001 0.00000 -0.00013 -0.00019 2.03661 A8 1.54134 -0.00007 0.00000 -0.01335 -0.01342 1.52792 A9 1.80693 0.00011 0.00000 0.00709 0.00708 1.81401 A10 1.99689 0.00015 0.00000 0.00257 0.00258 1.99946 A11 1.26469 0.00009 0.00000 0.00712 0.00716 1.27185 A12 2.11570 -0.00004 0.00000 -0.00385 -0.00402 2.11168 A13 2.15864 -0.00012 0.00000 0.00297 0.00306 2.16170 A14 2.28761 0.00000 0.00000 0.01228 0.01223 2.29983 A15 1.98065 -0.00021 0.00000 0.00283 0.00270 1.98335 A16 2.19472 0.00033 0.00000 0.00328 0.00332 2.19804 A17 2.10715 -0.00012 0.00000 -0.00608 -0.00600 2.10115 A18 2.27890 -0.00031 0.00000 -0.01724 -0.01726 2.26164 A19 2.01750 0.00047 0.00000 0.01231 0.01220 2.02970 A20 2.02040 -0.00022 0.00000 -0.00496 -0.00494 2.01545 A21 2.06113 -0.00013 0.00000 -0.00060 -0.00056 2.06057 A22 1.76049 -0.00006 0.00000 -0.00666 -0.00658 1.75391 A23 1.71881 -0.00039 0.00000 0.00074 0.00069 1.71950 A24 2.02941 -0.00016 0.00000 -0.00159 -0.00165 2.02776 A25 2.12893 0.00002 0.00000 -0.00007 -0.00004 2.12889 A26 2.10239 0.00018 0.00000 0.00238 0.00240 2.10479 A27 0.96750 -0.00030 0.00000 -0.00480 -0.00483 0.96267 A28 1.16976 -0.00012 0.00000 -0.00764 -0.00773 1.16203 A29 1.66949 -0.00020 0.00000 -0.01220 -0.01237 1.65713 A30 2.08962 -0.00041 0.00000 -0.00891 -0.00910 2.08052 A31 1.58841 0.00011 0.00000 0.00269 0.00272 1.59113 A32 1.73754 0.00035 0.00000 0.01455 0.01450 1.75204 A33 1.99974 -0.00014 0.00000 -0.01093 -0.01109 1.98865 A34 1.71719 -0.00033 0.00000 -0.01231 -0.01251 1.70468 A35 2.11579 0.00012 0.00000 0.00047 0.00047 2.11626 A36 2.12655 -0.00011 0.00000 -0.00004 -0.00004 2.12651 A37 2.04077 -0.00001 0.00000 -0.00045 -0.00045 2.04032 A38 1.25776 -0.00001 0.00000 -0.01024 -0.01037 1.24739 A39 2.12264 0.00043 0.00000 0.01189 0.01190 2.13454 A40 2.11784 -0.00027 0.00000 -0.00860 -0.00868 2.10915 A41 1.79993 0.00006 0.00000 -0.00859 -0.00833 1.79160 A42 1.64865 0.00020 0.00000 0.03126 0.03134 1.67999 A43 2.04254 -0.00016 0.00000 -0.00303 -0.00305 2.03948 D1 0.54654 -0.00022 0.00000 -0.02054 -0.02060 0.52594 D2 -3.03149 -0.00013 0.00000 -0.00273 -0.00274 -3.03423 D3 -1.08615 -0.00006 0.00000 -0.00032 -0.00025 -1.08641 D4 -2.74705 -0.00007 0.00000 -0.01048 -0.01054 -2.75759 D5 -0.04191 0.00002 0.00000 0.00733 0.00733 -0.03458 D6 1.90343 0.00009 0.00000 0.00975 0.00981 1.91324 D7 0.06108 -0.00006 0.00000 0.00331 0.00332 0.06440 D8 2.97734 0.00010 0.00000 0.00717 0.00718 2.98452 D9 -2.92676 -0.00022 0.00000 -0.00679 -0.00679 -2.93355 D10 -0.01050 -0.00006 0.00000 -0.00293 -0.00293 -0.01343 D11 -0.44683 0.00013 0.00000 0.01186 0.01192 -0.43492 D12 -1.19657 0.00021 0.00000 0.01817 0.01819 -1.17838 D13 2.85452 0.00017 0.00000 0.00035 0.00045 2.85498 D14 3.12110 0.00002 0.00000 -0.00584 -0.00584 3.11525 D15 2.37136 0.00010 0.00000 0.00047 0.00042 2.37179 D16 0.13927 0.00006 0.00000 -0.01735 -0.01731 0.12196 D17 1.30055 -0.00007 0.00000 -0.00697 -0.00694 1.29362 D18 0.55082 0.00001 0.00000 -0.00065 -0.00067 0.55015 D19 -1.68127 -0.00003 0.00000 -0.01848 -0.01840 -1.69967 D20 0.82794 0.00000 0.00000 -0.00915 -0.00917 0.81878 D21 2.83747 -0.00009 0.00000 -0.01834 -0.01845 2.81903 D22 -1.26124 0.00002 0.00000 -0.01209 -0.01221 -1.27345 D23 0.74829 -0.00007 0.00000 -0.02127 -0.02149 0.72680 D24 2.97849 0.00004 0.00000 -0.00919 -0.00918 2.96932 D25 -1.29516 -0.00005 0.00000 -0.01837 -0.01846 -1.31362 D26 -0.20241 0.00012 0.00000 0.01100 0.01097 -0.19144 D27 2.89989 0.00011 0.00000 0.01161 0.01158 2.91147 D28 2.77495 0.00009 0.00000 0.02213 0.02207 2.79703 D29 -0.40593 0.00008 0.00000 0.02273 0.02268 -0.38325 D30 1.74352 -0.00001 0.00000 -0.00472 -0.00479 1.73873 D31 -1.06853 0.00004 0.00000 -0.01487 -0.01499 -1.08352 D32 -2.50698 0.00001 0.00000 -0.00303 -0.00309 -2.51007 D33 0.96416 0.00005 0.00000 -0.01318 -0.01330 0.95086 D34 1.34620 0.00017 0.00000 0.03418 0.03413 1.38033 D35 2.99817 0.00011 0.00000 0.01450 0.01438 3.01255 D36 -0.12300 -0.00017 0.00000 -0.00110 -0.00112 -0.12412 D37 -1.62041 0.00018 0.00000 0.02169 0.02170 -1.59872 D38 0.03155 0.00013 0.00000 0.00201 0.00195 0.03350 D39 -3.08962 -0.00016 0.00000 -0.01359 -0.01356 -3.10317 D40 -0.28542 0.00007 0.00000 0.01902 0.01904 -0.26637 D41 1.36655 0.00002 0.00000 -0.00066 -0.00070 1.36585 D42 -1.75462 -0.00027 0.00000 -0.01626 -0.01621 -1.77083 D43 0.79036 -0.00009 0.00000 -0.02450 -0.02456 0.76580 D44 -2.97631 0.00005 0.00000 -0.01466 -0.01469 -2.99100 D45 -2.31413 -0.00009 0.00000 -0.02529 -0.02535 -2.33948 D46 0.20238 0.00005 0.00000 -0.01545 -0.01548 0.18690 D47 2.23501 0.00025 0.00000 -0.01531 -0.01530 2.21971 D48 3.10920 -0.00004 0.00000 -0.00094 -0.00093 3.10827 D49 -0.04599 -0.00012 0.00000 -0.00281 -0.00280 -0.04879 D50 -0.07431 -0.00006 0.00000 -0.00009 -0.00009 -0.07441 D51 3.05368 -0.00013 0.00000 -0.00196 -0.00196 3.05172 D52 0.83043 -0.00027 0.00000 0.00072 0.00071 0.83115 D53 -2.32476 -0.00035 0.00000 -0.00115 -0.00115 -2.32591 D54 -0.73104 0.00004 0.00000 0.01826 0.01831 -0.71273 D55 2.63223 -0.00009 0.00000 0.01479 0.01484 2.64707 D56 3.05080 -0.00007 0.00000 0.00964 0.00964 3.06044 D57 0.13089 -0.00021 0.00000 0.00617 0.00617 0.13705 D58 1.20378 0.00047 0.00000 0.01303 0.01302 1.21680 D59 -1.71613 0.00034 0.00000 0.00957 0.00954 -1.70659 D60 -1.57675 -0.00037 0.00000 -0.00501 -0.00497 -1.58172 D61 -1.22656 -0.00043 0.00000 -0.01889 -0.01883 -1.24539 D62 2.59643 -0.00010 0.00000 -0.00269 -0.00270 2.59374 D63 2.94663 -0.00016 0.00000 -0.01657 -0.01656 2.93007 D64 0.52534 0.00002 0.00000 0.00117 0.00114 0.52648 D65 -1.23721 -0.00041 0.00000 -0.01499 -0.01488 -1.25209 D66 0.65401 0.00005 0.00000 0.00934 0.00928 0.66329 D67 -1.10855 -0.00037 0.00000 -0.00683 -0.00674 -1.11529 D68 0.21345 0.00011 0.00000 0.01345 0.01340 0.22684 D69 -1.54911 -0.00031 0.00000 -0.00272 -0.00262 -1.55174 D70 -0.21774 0.00013 0.00000 0.02100 0.02098 -0.19677 D71 1.44982 0.00039 0.00000 0.02860 0.02838 1.47820 D72 -0.33568 -0.00016 0.00000 -0.02594 -0.02572 -0.36140 D73 -2.41895 -0.00060 0.00000 -0.03966 -0.03957 -2.45852 D74 1.78565 -0.00051 0.00000 -0.04430 -0.04426 1.74139 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.104571 0.001800 NO RMS Displacement 0.016795 0.001200 NO Predicted change in Energy=-1.080227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057694 0.120861 0.083252 2 6 0 0.233375 -0.361397 0.420985 3 6 0 1.213127 0.540536 1.020285 4 6 0 1.002112 1.976815 0.707731 5 6 0 -0.003319 2.212276 -0.357146 6 6 0 -1.206794 1.439346 -0.275734 7 1 0 -1.882837 -0.579152 -0.016810 8 1 0 0.369868 -1.422686 0.606491 9 1 0 -0.076592 3.235300 -0.712057 10 1 0 -2.137371 1.823014 -0.678651 11 8 0 0.763990 1.474417 -1.822019 12 16 0 1.359857 0.012807 -1.727430 13 8 0 2.781717 -0.032241 -1.295886 14 6 0 1.595847 3.012284 1.321974 15 1 0 1.407983 4.034516 1.010551 16 1 0 2.271995 2.870378 2.158199 17 6 0 2.307790 0.060374 1.646287 18 1 0 3.105262 0.705836 1.994917 19 1 0 2.427846 -1.003705 1.818909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418976 0.000000 3 C 2.492145 1.460328 0.000000 4 C 2.842066 2.477986 1.484963 0.000000 5 C 2.383206 2.699130 2.484305 1.483340 0.000000 6 C 1.374593 2.408771 2.888519 2.476963 1.432620 7 H 1.086689 2.171965 3.451704 3.921844 3.382379 8 H 2.166622 1.085992 2.176362 3.459276 3.778997 9 H 3.360775 3.783661 3.453424 2.182472 1.085315 10 H 2.154884 3.406066 3.969505 3.435414 2.192959 11 O 2.963225 2.946665 3.025319 2.590124 1.810816 12 S 3.022383 2.454522 2.801779 3.148860 2.928070 13 O 4.082467 3.090313 2.855380 3.349295 3.698042 14 C 4.115341 3.748311 2.519331 1.342390 2.452914 15 H 4.717641 4.588174 3.499423 2.119095 2.680098 16 H 4.790832 4.197410 2.800753 2.124833 3.455013 17 C 3.711229 2.445906 1.349341 2.501685 3.739740 18 H 4.618102 3.444414 2.134809 2.774072 4.179096 19 H 4.052917 2.680010 2.120854 3.485819 4.581300 6 7 8 9 10 6 C 0.000000 7 H 2.144391 0.000000 8 H 3.384585 2.484901 0.000000 9 H 2.166376 4.277375 4.861557 0.000000 10 H 1.084213 2.504641 4.297954 2.498496 0.000000 11 O 2.505238 3.805473 3.800816 2.244839 3.137947 12 S 3.275688 3.713718 2.913402 3.671352 4.075217 13 O 4.372013 4.867567 3.371853 4.380366 5.293428 14 C 3.589094 5.176099 4.656597 2.642739 4.399293 15 H 3.902114 5.759418 5.569740 2.410412 4.507070 16 H 4.480386 5.821731 4.945329 3.726580 5.346700 17 C 4.236512 4.553707 2.652581 4.618140 5.317114 18 H 4.928258 5.529862 3.733727 4.883656 5.990097 19 H 4.854548 4.704476 2.425031 5.535988 5.921938 11 12 13 14 15 11 O 0.000000 12 S 1.581236 0.000000 13 O 2.572558 1.486588 0.000000 14 C 3.597459 4.283856 4.186719 0.000000 15 H 3.871987 4.865491 4.872916 1.085005 0.000000 16 H 4.479389 4.908750 4.540454 1.084706 1.849008 17 C 4.051171 3.504684 2.981538 3.053820 4.124029 18 H 4.543267 4.169245 3.388042 2.837409 3.863916 19 H 4.708063 3.840627 3.281907 4.131263 5.203579 16 17 18 19 16 H 0.000000 17 C 2.856476 0.000000 18 H 2.325132 1.083570 0.000000 19 H 3.892034 1.084655 1.847269 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 -0.183954 -1.487826 1.502422 2 6 0 0.137080 -0.105790 1.522611 3 6 0 -0.668153 0.839474 0.754086 4 6 0 -1.373744 0.245688 -0.409819 5 6 0 -0.933199 -1.133584 -0.732039 6 6 0 -0.767993 -2.022843 0.378963 7 1 0 0.152648 -2.128869 2.312765 8 1 0 0.688509 0.296958 2.367063 9 1 0 -1.319902 -1.542361 -1.660086 10 1 0 -0.901919 -3.091590 0.255027 11 8 0 0.791930 -0.910662 -1.235320 12 16 0 1.759034 -0.058910 -0.319058 13 8 0 1.764582 1.393855 -0.634316 14 6 0 -2.355515 0.827505 -1.116662 15 1 0 -2.798781 0.334713 -1.975677 16 1 0 -2.752375 1.801318 -0.850622 17 6 0 -0.606988 2.164815 0.999956 18 1 0 -1.102417 2.894047 0.369959 19 1 0 -0.047618 2.548157 1.846496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694121 1.1210227 0.9348207 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.6285560062 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.87D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.003241 0.004864 -0.008234 Ang= -1.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172988240 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0066 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 -0.000205636 0.000255513 0.000034667 2 6 -0.000044433 -0.000094157 -0.000827148 3 6 0.000589663 0.000288814 0.001545629 4 6 -0.000257420 0.000184106 0.000464890 5 6 -0.000770206 -0.000020659 0.000364318 6 6 0.000740404 -0.000166285 0.000608820 7 1 0.000048414 0.000005294 -0.000048769 8 1 -0.000191882 -0.000015045 0.000061640 9 1 0.000155873 -0.000190677 -0.000521338 10 1 0.000090626 0.000051780 -0.000041607 11 8 -0.000162329 -0.001607369 -0.001084692 12 16 0.000262980 0.001893313 -0.000842439 13 8 -0.000150384 -0.000472066 -0.000189219 14 6 0.000119069 0.000055959 0.000271525 15 1 0.000074034 -0.000019774 -0.000069391 16 1 -0.000064218 0.000023277 0.000044918 17 6 -0.000214951 -0.000438870 0.000357051 18 1 -0.000057491 0.000151389 -0.000257370 19 1 0.000037886 0.000115458 0.000128514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893313 RMS 0.000513561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146885 RMS 0.000192233 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 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 --- -0.01456 0.00123 0.00433 0.00986 0.01157 Eigenvalues --- 0.01300 0.01551 0.01663 0.01749 0.01911 Eigenvalues --- 0.02064 0.02275 0.02308 0.02405 0.03162 Eigenvalues --- 0.03514 0.03660 0.04549 0.04697 0.05183 Eigenvalues --- 0.05524 0.06492 0.07307 0.08252 0.09602 Eigenvalues --- 0.10755 0.10962 0.11502 0.11844 0.12288 Eigenvalues --- 0.12774 0.13226 0.14877 0.20933 0.23867 Eigenvalues --- 0.27912 0.31381 0.34919 0.35108 0.35215 Eigenvalues --- 0.35660 0.36039 0.36437 0.36717 0.37132 Eigenvalues --- 0.41742 0.47490 0.47913 0.49884 0.52133 Eigenvalues --- 0.68548 Eigenvectors required to have negative eigenvalues: R15 R6 D55 D43 D54 1 0.53151 0.31688 0.20097 -0.20026 0.19871 D1 D15 D53 D4 D11 1 -0.19590 -0.19001 0.18038 -0.17984 0.17171 RFO step: Lambda0=7.705588508D-07 Lambda=-1.25554048D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02375178 RMS(Int)= 0.00028465 Iteration 2 RMS(Cart)= 0.00031519 RMS(Int)= 0.00010434 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68148 -0.00018 0.00000 -0.00425 -0.00428 2.67719 R2 2.59760 -0.00045 0.00000 0.00038 0.00033 2.59793 R3 2.05354 -0.00004 0.00000 -0.00015 -0.00015 2.05339 R4 2.75962 0.00038 0.00000 0.00320 0.00323 2.76284 R5 2.05223 0.00000 0.00000 -0.00018 -0.00018 2.05205 R6 4.63837 0.00033 0.00000 0.07132 0.07129 4.70966 R7 2.80617 0.00004 0.00000 0.00408 0.00426 2.81043 R8 5.71702 0.00044 0.00000 0.03840 0.03826 5.75528 R9 2.54989 -0.00021 0.00000 -0.00054 -0.00047 2.54942 R10 2.80311 0.00011 0.00000 0.00331 0.00346 2.80657 R11 4.89462 0.00058 0.00000 -0.00005 -0.00006 4.89457 R12 2.53675 0.00022 0.00000 0.00047 0.00047 2.53722 R13 2.70726 -0.00061 0.00000 -0.00146 -0.00147 2.70579 R14 2.05095 -0.00002 0.00000 -0.00037 -0.00037 2.05058 R15 3.42195 0.00024 0.00000 -0.02191 -0.02185 3.40009 R16 2.04886 -0.00004 0.00000 0.00004 0.00004 2.04891 R17 2.98810 -0.00115 0.00000 -0.00303 -0.00309 2.98501 R18 2.80924 -0.00008 0.00000 -0.00065 -0.00066 2.80859 R19 5.63429 0.00051 0.00000 0.10158 0.10161 5.73590 R20 2.05036 -0.00001 0.00000 0.00005 0.00005 2.05041 R21 2.04980 -0.00001 0.00000 -0.00016 -0.00016 2.04963 R22 2.04765 -0.00004 0.00000 -0.00013 -0.00013 2.04752 R23 2.04970 -0.00009 0.00000 -0.00065 -0.00065 2.04906 A1 2.07927 -0.00010 0.00000 0.00068 0.00068 2.07995 A2 2.08732 0.00004 0.00000 0.00017 0.00017 2.08749 A3 2.10769 0.00005 0.00000 -0.00056 -0.00056 2.10713 A4 2.09232 -0.00003 0.00000 0.00119 0.00124 2.09356 A5 2.07961 -0.00005 0.00000 0.00027 0.00025 2.07986 A6 1.72888 -0.00009 0.00000 -0.00761 -0.00767 1.72121 A7 2.03661 0.00002 0.00000 0.00124 0.00118 2.03779 A8 1.52792 0.00011 0.00000 -0.00640 -0.00640 1.52152 A9 1.81401 0.00012 0.00000 0.00758 0.00764 1.82165 A10 1.99946 -0.00022 0.00000 -0.00060 -0.00072 1.99874 A11 1.27185 -0.00028 0.00000 -0.00210 -0.00211 1.26974 A12 2.11168 0.00010 0.00000 0.00054 0.00014 2.11182 A13 2.16170 0.00011 0.00000 0.00374 0.00394 2.16564 A14 2.29983 0.00000 0.00000 0.03977 0.03970 2.33953 A15 1.98335 -0.00002 0.00000 0.00160 0.00156 1.98491 A16 2.19804 -0.00010 0.00000 -0.00020 -0.00014 2.19790 A17 2.10115 0.00012 0.00000 -0.00101 -0.00108 2.10007 A18 2.26164 0.00012 0.00000 -0.01906 -0.01902 2.24263 A19 2.02970 -0.00011 0.00000 0.00018 0.00014 2.02984 A20 2.01545 0.00011 0.00000 0.00286 0.00295 2.01840 A21 2.06057 0.00004 0.00000 -0.00076 -0.00082 2.05975 A22 1.75391 -0.00002 0.00000 -0.00121 -0.00115 1.75276 A23 1.71950 -0.00020 0.00000 -0.01072 -0.01075 1.70875 A24 2.02776 0.00029 0.00000 0.00215 0.00214 2.02989 A25 2.12889 -0.00009 0.00000 -0.00182 -0.00185 2.12704 A26 2.10479 -0.00024 0.00000 -0.00290 -0.00294 2.10186 A27 0.96267 -0.00008 0.00000 -0.00626 -0.00626 0.95641 A28 1.16203 0.00017 0.00000 0.00491 0.00494 1.16697 A29 1.65713 0.00013 0.00000 -0.00291 -0.00317 1.65396 A30 2.08052 0.00011 0.00000 0.00678 0.00644 2.08696 A31 1.59113 0.00003 0.00000 -0.01196 -0.01197 1.57916 A32 1.75204 -0.00017 0.00000 -0.01068 -0.01063 1.74141 A33 1.98865 0.00025 0.00000 0.00771 0.00740 1.99606 A34 1.70468 0.00015 0.00000 0.00558 0.00544 1.71012 A35 2.11626 -0.00002 0.00000 -0.00146 -0.00146 2.11480 A36 2.12651 0.00003 0.00000 0.00319 0.00319 2.12969 A37 2.04032 -0.00001 0.00000 -0.00178 -0.00178 2.03853 A38 1.24739 -0.00008 0.00000 -0.03172 -0.03173 1.21566 A39 2.13454 -0.00013 0.00000 -0.00724 -0.00744 2.12710 A40 2.10915 0.00006 0.00000 0.00532 0.00553 2.11468 A41 1.79160 -0.00008 0.00000 -0.00967 -0.00973 1.78187 A42 1.67999 0.00010 0.00000 0.03773 0.03758 1.71758 A43 2.03948 0.00006 0.00000 0.00190 0.00189 2.04137 D1 0.52594 0.00018 0.00000 -0.00811 -0.00808 0.51787 D2 -3.03423 0.00004 0.00000 -0.00065 -0.00062 -3.03486 D3 -1.08641 0.00011 0.00000 0.00358 0.00364 -1.08277 D4 -2.75759 0.00007 0.00000 -0.00579 -0.00578 -2.76337 D5 -0.03458 -0.00006 0.00000 0.00166 0.00167 -0.03291 D6 1.91324 0.00001 0.00000 0.00589 0.00593 1.91918 D7 0.06440 0.00006 0.00000 0.01333 0.01335 0.07776 D8 2.98452 -0.00014 0.00000 0.00006 0.00006 2.98458 D9 -2.93355 0.00017 0.00000 0.01093 0.01097 -2.92258 D10 -0.01343 -0.00004 0.00000 -0.00234 -0.00232 -0.01575 D11 -0.43492 -0.00013 0.00000 -0.00735 -0.00734 -0.44226 D12 -1.17838 -0.00016 0.00000 0.01153 0.01148 -1.16690 D13 2.85498 -0.00002 0.00000 -0.03395 -0.03392 2.82105 D14 3.11525 0.00002 0.00000 -0.01440 -0.01440 3.10085 D15 2.37179 -0.00001 0.00000 0.00447 0.00442 2.37621 D16 0.12196 0.00013 0.00000 -0.04100 -0.04098 0.08098 D17 1.29362 -0.00017 0.00000 -0.01976 -0.01983 1.27379 D18 0.55015 -0.00020 0.00000 -0.00088 -0.00101 0.54915 D19 -1.69967 -0.00006 0.00000 -0.04636 -0.04641 -1.74608 D20 0.81878 -0.00017 0.00000 -0.01775 -0.01765 0.80112 D21 2.81903 0.00008 0.00000 -0.01352 -0.01355 2.80547 D22 -1.27345 -0.00016 0.00000 -0.01761 -0.01765 -1.29110 D23 0.72680 0.00009 0.00000 -0.01338 -0.01355 0.71325 D24 2.96932 -0.00022 0.00000 -0.01784 -0.01779 2.95153 D25 -1.31362 0.00003 0.00000 -0.01361 -0.01369 -1.32731 D26 -0.19144 0.00001 0.00000 0.01614 0.01614 -0.17530 D27 2.91147 0.00007 0.00000 0.02795 0.02794 2.93941 D28 2.79703 -0.00011 0.00000 0.04328 0.04327 2.84030 D29 -0.38325 -0.00005 0.00000 0.05510 0.05507 -0.32818 D30 1.73873 -0.00002 0.00000 0.00583 0.00577 1.74450 D31 -1.08352 -0.00011 0.00000 -0.02368 -0.02375 -1.10727 D32 -2.51007 -0.00013 0.00000 0.00884 0.00888 -2.50119 D33 0.95086 -0.00022 0.00000 -0.02067 -0.02064 0.93022 D34 1.38033 -0.00016 0.00000 0.03757 0.03746 1.41779 D35 3.01255 -0.00027 0.00000 0.00850 0.00857 3.02112 D36 -0.12412 -0.00021 0.00000 0.01309 0.01311 -0.11102 D37 -1.59872 -0.00001 0.00000 0.00883 0.00870 -1.59002 D38 0.03350 -0.00012 0.00000 -0.02025 -0.02019 0.01331 D39 -3.10317 -0.00006 0.00000 -0.01566 -0.01566 -3.11883 D40 -0.26637 0.00017 0.00000 0.01356 0.01334 -0.25303 D41 1.36585 0.00006 0.00000 -0.01552 -0.01555 1.35030 D42 -1.77083 0.00012 0.00000 -0.01093 -0.01101 -1.78184 D43 0.76580 0.00013 0.00000 -0.01332 -0.01334 0.75246 D44 -2.99100 0.00021 0.00000 -0.01010 -0.01013 -3.00114 D45 -2.33948 0.00007 0.00000 -0.02442 -0.02443 -2.36391 D46 0.18690 0.00015 0.00000 -0.02120 -0.02122 0.16567 D47 2.21971 -0.00013 0.00000 -0.03509 -0.03523 2.18448 D48 3.10827 -0.00010 0.00000 0.00033 0.00036 3.10863 D49 -0.04879 -0.00008 0.00000 -0.00368 -0.00365 -0.05244 D50 -0.07441 -0.00003 0.00000 0.01293 0.01293 -0.06148 D51 3.05172 -0.00002 0.00000 0.00892 0.00892 3.06063 D52 0.83115 -0.00005 0.00000 0.00042 0.00039 0.83154 D53 -2.32591 -0.00004 0.00000 -0.00359 -0.00362 -2.32953 D54 -0.71273 -0.00023 0.00000 -0.00302 -0.00300 -0.71573 D55 2.64707 -0.00005 0.00000 0.00992 0.00995 2.65701 D56 3.06044 -0.00034 0.00000 -0.00764 -0.00766 3.05278 D57 0.13705 -0.00016 0.00000 0.00529 0.00529 0.14234 D58 1.21680 -0.00010 0.00000 0.00604 0.00601 1.22282 D59 -1.70659 0.00008 0.00000 0.01898 0.01896 -1.68762 D60 -1.58172 0.00005 0.00000 0.00095 0.00099 -1.58073 D61 -1.24539 0.00000 0.00000 -0.02819 -0.02838 -1.27377 D62 2.59374 0.00007 0.00000 0.00536 0.00540 2.59913 D63 2.93007 0.00002 0.00000 -0.02377 -0.02398 2.90609 D64 0.52648 0.00002 0.00000 -0.00149 -0.00156 0.52493 D65 -1.25209 0.00017 0.00000 0.01485 0.01487 -1.23722 D66 0.66329 0.00003 0.00000 0.01545 0.01525 0.67854 D67 -1.11529 0.00018 0.00000 0.03180 0.03168 -1.08361 D68 0.22684 0.00011 0.00000 0.02626 0.02625 0.25309 D69 -1.55174 0.00026 0.00000 0.04260 0.04268 -1.50905 D70 -0.19677 -0.00016 0.00000 0.01138 0.01111 -0.18566 D71 1.47820 -0.00015 0.00000 -0.00519 -0.00560 1.47260 D72 -0.36140 0.00016 0.00000 -0.01457 -0.01431 -0.37571 D73 -2.45852 0.00028 0.00000 -0.00735 -0.00756 -2.46608 D74 1.74139 0.00020 0.00000 -0.01897 -0.01916 1.72223 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.109224 0.001800 NO RMS Displacement 0.023860 0.001200 NO Predicted change in Energy=-6.577972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055457 0.110295 0.082334 2 6 0 0.234131 -0.369421 0.419830 3 6 0 1.213995 0.532927 1.022475 4 6 0 1.006717 1.970768 0.703942 5 6 0 -0.009577 2.208302 -0.352682 6 6 0 -1.209193 1.431485 -0.265232 7 1 0 -1.878089 -0.591452 -0.025122 8 1 0 0.374106 -1.431635 0.596683 9 1 0 -0.089330 3.231125 -0.706169 10 1 0 -2.140909 1.812871 -0.667743 11 8 0 0.733990 1.494166 -1.827274 12 16 0 1.370502 0.050137 -1.758225 13 8 0 2.788006 0.025558 -1.312143 14 6 0 1.621817 3.005933 1.297882 15 1 0 1.433724 4.026971 0.982614 16 1 0 2.312949 2.868157 2.122353 17 6 0 2.288307 0.051864 1.681632 18 1 0 3.078942 0.701359 2.038047 19 1 0 2.401530 -1.009828 1.870645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416710 0.000000 3 C 2.492568 1.462035 0.000000 4 C 2.846106 2.480744 1.487216 0.000000 5 C 2.384269 2.702003 2.488988 1.485170 0.000000 6 C 1.374766 2.407438 2.887462 2.477980 1.431842 7 H 1.086609 2.169966 3.452922 3.926654 3.381901 8 H 2.164660 1.085896 2.178582 3.462376 3.781223 9 H 3.360762 3.786348 3.459355 2.185917 1.085118 10 H 2.153970 3.403825 3.968687 3.437151 2.190481 11 O 2.960376 2.961806 3.045563 2.590094 1.799251 12 S 3.045743 2.492247 2.826636 3.143792 2.921959 13 O 4.089493 3.110951 2.861010 3.319854 3.675787 14 C 4.126751 3.753619 2.521493 1.342639 2.453981 15 H 4.727249 4.591733 3.501173 2.118482 2.678374 16 H 4.807665 4.207372 2.805482 2.126837 3.457648 17 C 3.707011 2.447297 1.349095 2.506101 3.750857 18 H 4.611662 3.443565 2.130207 2.772246 4.186336 19 H 4.050122 2.685629 2.123612 3.491511 4.594886 6 7 8 9 10 6 C 0.000000 7 H 2.144143 0.000000 8 H 3.383370 2.482928 0.000000 9 H 2.165000 4.274994 4.863489 0.000000 10 H 1.084235 2.502559 4.295450 2.494374 0.000000 11 O 2.493966 3.797435 3.816464 2.225254 3.116269 12 S 3.285115 3.737462 2.955342 3.654670 4.077547 13 O 4.364660 4.879505 3.404988 4.349934 5.282419 14 C 3.596781 5.190458 4.662668 2.644798 4.409670 15 H 3.908795 5.771782 5.573878 2.409368 4.517070 16 H 4.491110 5.843401 4.957317 3.728703 5.360514 17 C 4.233928 4.548156 2.653686 4.632759 5.314007 18 H 4.922020 5.522697 3.734077 4.895752 5.983611 19 H 4.853792 4.699373 2.431327 5.552480 5.919865 11 12 13 14 15 11 O 0.000000 12 S 1.579600 0.000000 13 O 2.577043 1.486241 0.000000 14 C 3.583333 4.259070 4.129753 0.000000 15 H 3.847103 4.830259 4.807421 1.085031 0.000000 16 H 4.469957 4.887569 4.483505 1.084619 1.847942 17 C 4.099825 3.560195 3.035306 3.052540 4.125581 18 H 4.589994 4.213613 3.430033 2.825264 3.857509 19 H 4.767104 3.918577 3.369203 4.130659 5.205247 16 17 18 19 16 H 0.000000 17 C 2.850675 0.000000 18 H 2.299754 1.083503 0.000000 19 H 3.887155 1.084313 1.847991 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 -0.093897 -1.494373 1.512426 2 6 0 0.101767 -0.091546 1.541740 3 6 0 -0.760637 0.782507 0.748118 4 6 0 -1.367789 0.133239 -0.444203 5 6 0 -0.806403 -1.208470 -0.744858 6 6 0 -0.602398 -2.076434 0.375495 7 1 0 0.278161 -2.105464 2.330264 8 1 0 0.595280 0.356165 2.399160 9 1 0 -1.126608 -1.652356 -1.681829 10 1 0 -0.636622 -3.152794 0.249621 11 8 0 0.898680 -0.863699 -1.204349 12 16 0 1.772350 0.091066 -0.298668 13 8 0 1.636155 1.535596 -0.620685 14 6 0 -2.353468 0.640893 -1.201436 15 1 0 -2.719152 0.112248 -2.075565 16 1 0 -2.833955 1.583751 -0.963634 17 6 0 -0.853721 2.100472 1.020812 18 1 0 -1.399922 2.780543 0.378047 19 1 0 -0.374180 2.527950 1.894333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552027 1.1181803 0.9374824 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 721.6357202718 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.86D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998988 0.001052 0.012579 -0.043177 Ang= 5.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172943583 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0066 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 0.000491669 -0.000264553 0.000061890 2 6 0.000550072 0.000224265 -0.000401253 3 6 -0.001437702 -0.000364789 0.000712778 4 6 0.000658608 -0.000154019 -0.000330618 5 6 -0.000909360 0.000051014 0.001399897 6 6 -0.000118266 0.000820844 -0.000033412 7 1 -0.000004756 -0.000047709 -0.000018154 8 1 -0.000033454 -0.000007141 0.000099626 9 1 0.000091253 0.000162851 0.000356227 10 1 -0.000024596 0.000037210 0.000067715 11 8 0.001501550 -0.001379036 -0.002431841 12 16 -0.001084446 0.000313819 0.001279360 13 8 0.000368801 0.000187129 -0.000510847 14 6 -0.000596694 0.000009599 0.000319193 15 1 0.000106954 -0.000033080 -0.000096655 16 1 -0.000041365 -0.000102142 0.000012506 17 6 0.000335944 0.000862564 -0.000571898 18 1 0.000211755 -0.000234839 0.000322268 19 1 -0.000065967 -0.000081986 -0.000236779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431841 RMS 0.000636949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549224 RMS 0.000228540 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 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 --- -0.01580 0.00261 0.00440 0.01031 0.01165 Eigenvalues --- 0.01326 0.01550 0.01705 0.01751 0.01923 Eigenvalues --- 0.02065 0.02284 0.02317 0.02481 0.03169 Eigenvalues --- 0.03484 0.03722 0.04540 0.04692 0.05211 Eigenvalues --- 0.05526 0.06488 0.07298 0.08246 0.09587 Eigenvalues --- 0.10734 0.10954 0.11461 0.11846 0.12280 Eigenvalues --- 0.12767 0.13209 0.14881 0.20969 0.23883 Eigenvalues --- 0.27920 0.31277 0.34918 0.35108 0.35215 Eigenvalues --- 0.35661 0.36039 0.36437 0.36717 0.37127 Eigenvalues --- 0.41579 0.47426 0.47914 0.49862 0.52143 Eigenvalues --- 0.68451 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D55 D1 1 0.52276 0.36058 -0.21794 0.20716 -0.19917 D54 D45 D53 D4 D15 1 0.19847 -0.18854 0.18625 -0.18080 -0.17411 RFO step: Lambda0=4.506501728D-05 Lambda=-1.99467395D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01824780 RMS(Int)= 0.00015607 Iteration 2 RMS(Cart)= 0.00017353 RMS(Int)= 0.00005286 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67719 -0.00016 0.00000 0.00442 0.00441 2.68161 R2 2.59793 0.00042 0.00000 -0.00222 -0.00223 2.59570 R3 2.05339 0.00004 0.00000 0.00007 0.00007 2.05347 R4 2.76284 -0.00047 0.00000 -0.00056 -0.00055 2.76229 R5 2.05205 0.00002 0.00000 0.00019 0.00019 2.05224 R6 4.70966 -0.00032 0.00000 -0.05655 -0.05655 4.65312 R7 2.81043 -0.00036 0.00000 -0.00276 -0.00268 2.80775 R8 5.75528 0.00008 0.00000 -0.01824 -0.01829 5.73699 R9 2.54942 0.00001 0.00000 -0.00019 -0.00016 2.54926 R10 2.80657 -0.00042 0.00000 -0.00122 -0.00118 2.80539 R11 4.89457 0.00061 0.00000 0.00874 0.00872 4.90329 R12 2.53722 -0.00024 0.00000 -0.00030 -0.00030 2.53692 R13 2.70579 -0.00037 0.00000 0.00204 0.00204 2.70783 R14 2.05058 0.00003 0.00000 0.00022 0.00022 2.05079 R15 3.40009 0.00155 0.00000 0.00992 0.00994 3.41004 R16 2.04891 0.00001 0.00000 -0.00003 -0.00003 2.04888 R17 2.98501 -0.00076 0.00000 0.00249 0.00243 2.98744 R18 2.80859 0.00014 0.00000 0.00051 0.00051 2.80910 R19 5.73590 -0.00003 0.00000 -0.06920 -0.06919 5.66670 R20 2.05041 -0.00002 0.00000 -0.00003 -0.00003 2.05038 R21 2.04963 0.00000 0.00000 0.00012 0.00012 2.04975 R22 2.04752 0.00012 0.00000 0.00015 0.00015 2.04767 R23 2.04906 0.00003 0.00000 0.00039 0.00039 2.04945 A1 2.07995 0.00014 0.00000 -0.00119 -0.00120 2.07875 A2 2.08749 -0.00010 0.00000 0.00001 0.00002 2.08751 A3 2.10713 -0.00003 0.00000 0.00079 0.00079 2.10791 A4 2.09356 -0.00015 0.00000 -0.00306 -0.00308 2.09048 A5 2.07986 0.00006 0.00000 -0.00139 -0.00141 2.07845 A6 1.72121 0.00003 0.00000 0.00786 0.00787 1.72909 A7 2.03779 0.00005 0.00000 -0.00060 -0.00066 2.03713 A8 1.52152 0.00009 0.00000 0.00848 0.00847 1.52999 A9 1.82165 -0.00004 0.00000 -0.00389 -0.00388 1.81777 A10 1.99874 0.00007 0.00000 -0.00077 -0.00081 1.99793 A11 1.26974 0.00000 0.00000 -0.00313 -0.00314 1.26660 A12 2.11182 0.00010 0.00000 0.00178 0.00148 2.11330 A13 2.16564 -0.00019 0.00000 -0.00367 -0.00358 2.16205 A14 2.33953 -0.00031 0.00000 -0.02757 -0.02759 2.31195 A15 1.98491 0.00017 0.00000 -0.00151 -0.00156 1.98335 A16 2.19790 -0.00005 0.00000 0.00003 0.00001 2.19791 A17 2.10007 -0.00013 0.00000 0.00124 0.00126 2.10133 A18 2.24263 0.00012 0.00000 0.01754 0.01755 2.26018 A19 2.02984 0.00005 0.00000 -0.00360 -0.00364 2.02620 A20 2.01840 -0.00010 0.00000 -0.00172 -0.00169 2.01672 A21 2.05975 -0.00002 0.00000 0.00070 0.00067 2.06042 A22 1.75276 0.00001 0.00000 0.00157 0.00162 1.75438 A23 1.70875 0.00030 0.00000 0.00540 0.00539 1.71413 A24 2.02989 -0.00027 0.00000 -0.00173 -0.00175 2.02815 A25 2.12704 0.00014 0.00000 0.00185 0.00184 2.12888 A26 2.10186 0.00013 0.00000 0.00155 0.00154 2.10340 A27 0.95641 -0.00014 0.00000 0.00262 0.00261 0.95902 A28 1.16697 -0.00008 0.00000 -0.00431 -0.00430 1.16266 A29 1.65396 -0.00012 0.00000 0.00051 0.00038 1.65434 A30 2.08696 -0.00022 0.00000 -0.00567 -0.00577 2.08119 A31 1.57916 0.00027 0.00000 0.00868 0.00868 1.58784 A32 1.74141 0.00014 0.00000 0.00656 0.00658 1.74799 A33 1.99606 -0.00007 0.00000 -0.00324 -0.00338 1.99268 A34 1.71012 -0.00020 0.00000 -0.00256 -0.00263 1.70749 A35 2.11480 0.00006 0.00000 0.00118 0.00118 2.11598 A36 2.12969 -0.00014 0.00000 -0.00266 -0.00266 2.12704 A37 2.03853 0.00008 0.00000 0.00153 0.00153 2.04006 A38 1.21566 0.00014 0.00000 0.02212 0.02211 1.23777 A39 2.12710 0.00042 0.00000 0.00455 0.00446 2.13156 A40 2.11468 -0.00030 0.00000 -0.00344 -0.00334 2.11134 A41 1.78187 0.00013 0.00000 0.00661 0.00662 1.78849 A42 1.71758 -0.00023 0.00000 -0.02708 -0.02717 1.69041 A43 2.04137 -0.00011 0.00000 -0.00110 -0.00111 2.04026 D1 0.51787 -0.00006 0.00000 0.01266 0.01266 0.53052 D2 -3.03486 -0.00015 0.00000 -0.00124 -0.00123 -3.03608 D3 -1.08277 -0.00016 0.00000 -0.00128 -0.00125 -1.08403 D4 -2.76337 0.00003 0.00000 0.00959 0.00959 -2.75379 D5 -0.03291 -0.00006 0.00000 -0.00431 -0.00430 -0.03721 D6 1.91918 -0.00007 0.00000 -0.00435 -0.00432 1.91485 D7 0.07776 0.00005 0.00000 -0.00827 -0.00826 0.06950 D8 2.98458 0.00007 0.00000 -0.00018 -0.00018 2.98441 D9 -2.92258 -0.00004 0.00000 -0.00510 -0.00508 -2.92766 D10 -0.01575 -0.00002 0.00000 0.00299 0.00300 -0.01276 D11 -0.44226 -0.00004 0.00000 -0.00218 -0.00217 -0.44443 D12 -1.16690 -0.00025 0.00000 -0.01258 -0.01259 -1.17950 D13 2.82105 0.00010 0.00000 0.02119 0.02123 2.84228 D14 3.10085 0.00004 0.00000 0.01156 0.01155 3.11240 D15 2.37621 -0.00017 0.00000 0.00116 0.00113 2.37733 D16 0.08098 0.00018 0.00000 0.03492 0.03495 0.11593 D17 1.27379 0.00004 0.00000 0.01167 0.01165 1.28544 D18 0.54915 -0.00018 0.00000 0.00127 0.00122 0.55037 D19 -1.74608 0.00018 0.00000 0.03503 0.03504 -1.71104 D20 0.80112 -0.00008 0.00000 0.00825 0.00829 0.80941 D21 2.80547 -0.00009 0.00000 0.00721 0.00720 2.81267 D22 -1.29110 0.00005 0.00000 0.00987 0.00981 -1.28129 D23 0.71325 0.00005 0.00000 0.00883 0.00872 0.72197 D24 2.95153 -0.00002 0.00000 0.00856 0.00857 2.96010 D25 -1.32731 -0.00002 0.00000 0.00753 0.00748 -1.31983 D26 -0.17530 0.00012 0.00000 -0.01088 -0.01087 -0.18616 D27 2.93941 -0.00013 0.00000 -0.02141 -0.02139 2.91802 D28 2.84030 0.00000 0.00000 -0.03463 -0.03460 2.80570 D29 -0.32818 -0.00025 0.00000 -0.04515 -0.04512 -0.37330 D30 1.74450 0.00009 0.00000 0.00077 0.00071 1.74521 D31 -1.10727 0.00012 0.00000 0.01703 0.01697 -1.09030 D32 -2.50119 0.00019 0.00000 -0.00349 -0.00344 -2.50464 D33 0.93022 0.00023 0.00000 0.01277 0.01282 0.94304 D34 1.41779 -0.00011 0.00000 -0.03077 -0.03085 1.38694 D35 3.02112 -0.00001 0.00000 -0.01075 -0.01074 3.01039 D36 -0.11102 -0.00003 0.00000 -0.01245 -0.01246 -0.12347 D37 -1.59002 0.00003 0.00000 -0.00535 -0.00544 -1.59546 D38 0.01331 0.00013 0.00000 0.01467 0.01468 0.02799 D39 -3.11883 0.00011 0.00000 0.01297 0.01296 -3.10587 D40 -0.25303 0.00000 0.00000 -0.00841 -0.00852 -0.26155 D41 1.35030 0.00010 0.00000 0.01161 0.01160 1.36189 D42 -1.78184 0.00008 0.00000 0.00991 0.00988 -1.77196 D43 0.75246 0.00002 0.00000 0.01592 0.01591 0.76837 D44 -3.00114 -0.00010 0.00000 0.00905 0.00904 -2.99210 D45 -2.36391 0.00025 0.00000 0.02581 0.02580 -2.33811 D46 0.16567 0.00013 0.00000 0.01894 0.01894 0.18461 D47 2.18448 0.00010 0.00000 0.02766 0.02763 2.21211 D48 3.10863 -0.00004 0.00000 -0.00212 -0.00208 3.10654 D49 -0.05244 0.00003 0.00000 0.00105 0.00109 -0.05135 D50 -0.06148 -0.00030 0.00000 -0.01333 -0.01330 -0.07478 D51 3.06063 -0.00023 0.00000 -0.01015 -0.01012 3.05051 D52 0.83154 0.00009 0.00000 -0.00959 -0.00966 0.82189 D53 -2.32953 0.00015 0.00000 -0.00641 -0.00648 -2.33601 D54 -0.71573 0.00003 0.00000 -0.00554 -0.00552 -0.72125 D55 2.65701 0.00000 0.00000 -0.01355 -0.01353 2.64349 D56 3.05278 0.00018 0.00000 0.00242 0.00243 3.05521 D57 0.14234 0.00015 0.00000 -0.00559 -0.00558 0.13676 D58 1.22282 -0.00018 0.00000 -0.00512 -0.00513 1.21768 D59 -1.68762 -0.00020 0.00000 -0.01313 -0.01314 -1.70076 D60 -1.58073 -0.00008 0.00000 -0.00026 -0.00024 -1.58097 D61 -1.27377 -0.00009 0.00000 0.01542 0.01534 -1.25843 D62 2.59913 -0.00015 0.00000 -0.00301 -0.00300 2.59614 D63 2.90609 -0.00016 0.00000 0.01266 0.01258 2.91867 D64 0.52493 -0.00009 0.00000 0.00139 0.00136 0.52629 D65 -1.23722 -0.00036 0.00000 -0.00955 -0.00955 -1.24677 D66 0.67854 -0.00021 0.00000 -0.00937 -0.00945 0.66909 D67 -1.08361 -0.00048 0.00000 -0.02031 -0.02036 -1.10397 D68 0.25309 -0.00006 0.00000 -0.01343 -0.01342 0.23967 D69 -1.50905 -0.00033 0.00000 -0.02436 -0.02433 -1.53338 D70 -0.18566 -0.00001 0.00000 -0.00761 -0.00772 -0.19337 D71 1.47260 0.00034 0.00000 0.00449 0.00433 1.47693 D72 -0.37571 0.00014 0.00000 0.01014 0.01028 -0.36543 D73 -2.46608 -0.00027 0.00000 0.00653 0.00644 -2.45964 D74 1.72223 -0.00011 0.00000 0.01477 0.01468 1.73691 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.079030 0.001800 NO RMS Displacement 0.018220 0.001200 NO Predicted change in Energy=-7.956139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056684 0.119340 0.084030 2 6 0 0.235293 -0.363926 0.417107 3 6 0 1.213973 0.537794 1.021902 4 6 0 1.004459 1.974530 0.706478 5 6 0 -0.001534 2.209315 -0.359698 6 6 0 -1.205805 1.437894 -0.270813 7 1 0 -1.882098 -0.580236 -0.016397 8 1 0 0.370599 -1.425655 0.601000 9 1 0 -0.075381 3.231506 -0.716635 10 1 0 -2.137153 1.823143 -0.670449 11 8 0 0.750899 1.477460 -1.827519 12 16 0 1.361625 0.022041 -1.738221 13 8 0 2.782194 -0.016263 -1.302065 14 6 0 1.600532 3.010385 1.317997 15 1 0 1.414827 4.032099 1.003553 16 1 0 2.275755 2.869846 2.155170 17 6 0 2.303243 0.058484 1.657186 18 1 0 3.098283 0.706514 2.006641 19 1 0 2.423135 -1.004691 1.834582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419045 0.000000 3 C 2.492105 1.461742 0.000000 4 C 2.842090 2.478654 1.485799 0.000000 5 C 2.382904 2.698348 2.486013 1.484546 0.000000 6 C 1.373584 2.407603 2.887320 2.475548 1.432920 7 H 1.086647 2.172110 3.451625 3.921937 3.381712 8 H 2.165965 1.085999 2.177974 3.460371 3.778153 9 H 3.359999 3.782726 3.455579 2.184329 1.085233 10 H 2.153972 3.405077 3.968150 3.433449 2.192388 11 O 2.960720 2.948711 3.035887 2.594709 1.804513 12 S 3.029568 2.462323 2.811775 3.149021 2.922789 13 O 4.083703 3.092431 2.857817 3.340336 3.686516 14 C 4.116019 3.749861 2.520081 1.342481 2.454178 15 H 4.718429 4.589145 3.500121 2.119020 2.680872 16 H 4.791665 4.200194 2.801811 2.125204 3.456430 17 C 3.710476 2.447988 1.349012 2.502382 3.742445 18 H 4.615729 3.445167 2.132792 2.771713 4.179335 19 H 4.054259 2.684486 2.121740 3.487265 4.585163 6 7 8 9 10 6 C 0.000000 7 H 2.143584 0.000000 8 H 3.383049 2.484061 0.000000 9 H 2.166485 4.275972 4.860474 0.000000 10 H 1.084221 2.503810 4.296521 2.497303 0.000000 11 O 2.500718 3.800914 3.803999 2.234610 3.130360 12 S 3.278661 3.721446 2.924023 3.661870 4.077444 13 O 4.368316 4.870999 3.379916 4.365371 5.289833 14 C 3.587837 5.177054 4.658892 2.645242 4.397016 15 H 3.901490 5.760526 5.571315 2.412616 4.505367 16 H 4.478520 5.822930 4.949384 3.729062 5.343545 17 C 4.234780 4.552574 2.655807 4.621790 5.314981 18 H 4.924113 5.527442 3.736607 4.885076 5.985271 19 H 4.854700 4.705456 2.431428 5.540456 5.921828 11 12 13 14 15 11 O 0.000000 12 S 1.580887 0.000000 13 O 2.575552 1.486511 0.000000 14 C 3.600835 4.281091 4.173925 0.000000 15 H 3.870653 4.858057 4.855389 1.085017 0.000000 16 H 4.486172 4.909595 4.531951 1.084682 1.848851 17 C 4.070188 3.523742 2.998690 3.053288 4.123849 18 H 4.561289 4.184313 3.401449 2.832898 3.860017 19 H 4.729527 3.865992 3.308242 4.130904 5.203513 16 17 18 19 16 H 0.000000 17 C 2.855258 0.000000 18 H 2.319186 1.083582 0.000000 19 H 3.890570 1.084520 1.847606 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 -0.151293 -1.486497 1.508217 2 6 0 0.129219 -0.095569 1.526131 3 6 0 -0.702448 0.822734 0.750412 4 6 0 -1.374415 0.204021 -0.421447 5 6 0 -0.885107 -1.161924 -0.735530 6 6 0 -0.709533 -2.041019 0.382336 7 1 0 0.197447 -2.115005 2.323177 8 1 0 0.660027 0.325053 2.375080 9 1 0 -1.246987 -1.586170 -1.666545 10 1 0 -0.811336 -3.113562 0.260579 11 8 0 0.832818 -0.900427 -1.221968 12 16 0 1.765675 -0.005949 -0.311533 13 8 0 1.719753 1.444710 -0.632773 14 6 0 -2.364839 0.753253 -1.142320 15 1 0 -2.780161 0.245365 -2.006507 16 1 0 -2.797286 1.713614 -0.883030 17 6 0 -0.695190 2.148498 0.999672 18 1 0 -1.210041 2.857549 0.362236 19 1 0 -0.161390 2.553093 1.852634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660827 1.1198207 0.9348587 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.3205232637 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.93D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 0.000781 -0.008490 0.027486 Ang= 3.30 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.173025932 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0066 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 0.000169474 -0.000404756 0.000071781 2 6 0.000198867 0.000111750 -0.000303502 3 6 -0.000224537 0.000065615 0.000501434 4 6 0.000094586 -0.000009617 -0.000027900 5 6 -0.000458572 0.000160640 0.000484925 6 6 0.000154985 0.000546166 -0.000044431 7 1 -0.000001980 -0.000007067 0.000019928 8 1 -0.000016405 0.000000402 0.000002617 9 1 0.000063365 -0.000013721 -0.000070929 10 1 0.000019592 0.000019435 -0.000013530 11 8 0.000302263 -0.000921942 -0.000719301 12 16 -0.000247875 0.000585108 0.000227457 13 8 0.000027646 -0.000016965 -0.000383895 14 6 -0.000121769 -0.000009735 0.000143245 15 1 0.000046868 -0.000017210 -0.000037333 16 1 -0.000031657 -0.000005341 0.000025566 17 6 0.000038150 -0.000119417 0.000115724 18 1 -0.000003368 0.000005864 -0.000010330 19 1 -0.000009633 0.000030792 0.000018474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921942 RMS 0.000251264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551058 RMS 0.000090579 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 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 --- -0.01327 0.00317 0.00447 0.01023 0.01171 Eigenvalues --- 0.01286 0.01535 0.01676 0.01748 0.01928 Eigenvalues --- 0.02075 0.02288 0.02319 0.02580 0.03217 Eigenvalues --- 0.03358 0.03836 0.04418 0.04641 0.04937 Eigenvalues --- 0.05490 0.06456 0.07310 0.08251 0.09595 Eigenvalues --- 0.10734 0.10957 0.11484 0.11843 0.12284 Eigenvalues --- 0.12766 0.13215 0.14874 0.20940 0.23870 Eigenvalues --- 0.27888 0.31321 0.34919 0.35108 0.35214 Eigenvalues --- 0.35660 0.36040 0.36437 0.36717 0.37129 Eigenvalues --- 0.41658 0.47442 0.47875 0.49809 0.52139 Eigenvalues --- 0.68523 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D55 D1 1 -0.50885 -0.37059 0.20867 -0.20254 0.20109 D54 D4 D15 D45 D53 1 -0.18994 0.18895 0.18279 0.17193 -0.16766 RFO step: Lambda0=4.477972536D-06 Lambda=-1.44044438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269368 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68161 -0.00012 0.00000 0.00136 0.00137 2.68297 R2 2.59570 0.00037 0.00000 0.00058 0.00059 2.59628 R3 2.05347 0.00000 0.00000 0.00000 0.00000 2.05346 R4 2.76229 -0.00009 0.00000 0.00057 0.00058 2.76287 R5 2.05224 0.00000 0.00000 0.00007 0.00007 2.05231 R6 4.65312 -0.00010 0.00000 -0.01228 -0.01228 4.64083 R7 2.80775 -0.00002 0.00000 0.00006 0.00006 2.80782 R8 5.73699 0.00009 0.00000 0.00286 0.00286 5.73986 R9 2.54926 0.00001 0.00000 0.00007 0.00007 2.54933 R10 2.80539 -0.00003 0.00000 0.00072 0.00072 2.80610 R11 4.90329 0.00026 0.00000 0.00490 0.00490 4.90819 R12 2.53692 -0.00001 0.00000 -0.00009 -0.00009 2.53683 R13 2.70783 -0.00031 0.00000 0.00069 0.00069 2.70851 R14 2.05079 0.00001 0.00000 0.00002 0.00002 2.05081 R15 3.41004 0.00041 0.00000 -0.00084 -0.00083 3.40920 R16 2.04888 -0.00001 0.00000 -0.00001 -0.00001 2.04887 R17 2.98744 -0.00055 0.00000 0.00014 0.00014 2.98758 R18 2.80910 -0.00005 0.00000 -0.00043 -0.00043 2.80867 R19 5.66670 0.00026 0.00000 0.00374 0.00375 5.67045 R20 2.05038 -0.00001 0.00000 -0.00001 -0.00001 2.05038 R21 2.04975 0.00000 0.00000 0.00003 0.00003 2.04978 R22 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R23 2.04945 -0.00003 0.00000 -0.00003 -0.00003 2.04942 A1 2.07875 -0.00001 0.00000 -0.00048 -0.00048 2.07827 A2 2.08751 -0.00001 0.00000 0.00024 0.00024 2.08775 A3 2.10791 0.00001 0.00000 0.00018 0.00018 2.10809 A4 2.09048 -0.00002 0.00000 -0.00156 -0.00157 2.08891 A5 2.07845 0.00000 0.00000 -0.00066 -0.00067 2.07778 A6 1.72909 -0.00006 0.00000 0.00216 0.00216 1.73125 A7 2.03713 0.00000 0.00000 -0.00046 -0.00047 2.03667 A8 1.52999 0.00009 0.00000 0.00340 0.00340 1.53339 A9 1.81777 0.00001 0.00000 0.00083 0.00083 1.81861 A10 1.99793 -0.00004 0.00000 -0.00075 -0.00075 1.99718 A11 1.26660 -0.00009 0.00000 -0.00315 -0.00315 1.26345 A12 2.11330 0.00001 0.00000 0.00055 0.00054 2.11384 A13 2.16205 0.00001 0.00000 -0.00027 -0.00027 2.16179 A14 2.31195 -0.00005 0.00000 -0.00049 -0.00049 2.31146 A15 1.98335 0.00009 0.00000 0.00016 0.00016 1.98351 A16 2.19791 -0.00006 0.00000 -0.00051 -0.00052 2.19739 A17 2.10133 -0.00003 0.00000 0.00025 0.00026 2.10158 A18 2.26018 0.00011 0.00000 0.00432 0.00432 2.26450 A19 2.02620 -0.00002 0.00000 -0.00169 -0.00169 2.02450 A20 2.01672 0.00005 0.00000 0.00024 0.00024 2.01696 A21 2.06042 -0.00001 0.00000 0.00021 0.00021 2.06063 A22 1.75438 -0.00009 0.00000 -0.00050 -0.00050 1.75388 A23 1.71413 0.00008 0.00000 -0.00009 -0.00009 1.71404 A24 2.02815 -0.00004 0.00000 -0.00055 -0.00055 2.02759 A25 2.12888 0.00004 0.00000 0.00036 0.00036 2.12924 A26 2.10340 -0.00001 0.00000 0.00048 0.00048 2.10388 A27 0.95902 0.00001 0.00000 -0.00041 -0.00041 0.95861 A28 1.16266 0.00003 0.00000 -0.00151 -0.00151 1.16115 A29 1.65434 0.00002 0.00000 -0.00164 -0.00164 1.65271 A30 2.08119 0.00005 0.00000 -0.00158 -0.00158 2.07961 A31 1.58784 0.00008 0.00000 0.00175 0.00175 1.58959 A32 1.74799 0.00001 0.00000 0.00270 0.00270 1.75069 A33 1.99268 0.00002 0.00000 -0.00059 -0.00060 1.99208 A34 1.70749 -0.00003 0.00000 -0.00228 -0.00228 1.70521 A35 2.11598 0.00000 0.00000 0.00015 0.00015 2.11613 A36 2.12704 -0.00001 0.00000 -0.00030 -0.00030 2.12673 A37 2.04006 0.00001 0.00000 0.00016 0.00016 2.04022 A38 1.23777 -0.00003 0.00000 0.00010 0.00010 1.23787 A39 2.13156 0.00000 0.00000 -0.00087 -0.00087 2.13069 A40 2.11134 0.00000 0.00000 0.00054 0.00053 2.11188 A41 1.78849 0.00000 0.00000 0.00186 0.00186 1.79035 A42 1.69041 0.00003 0.00000 -0.00320 -0.00320 1.68721 A43 2.04026 0.00000 0.00000 0.00032 0.00032 2.04059 D1 0.53052 0.00003 0.00000 0.00588 0.00588 0.53640 D2 -3.03608 0.00000 0.00000 -0.00123 -0.00123 -3.03731 D3 -1.08403 -0.00003 0.00000 0.00095 0.00095 -1.08307 D4 -2.75379 0.00003 0.00000 0.00538 0.00538 -2.74841 D5 -0.03721 0.00000 0.00000 -0.00172 -0.00172 -0.03893 D6 1.91485 -0.00003 0.00000 0.00045 0.00045 1.91531 D7 0.06950 0.00001 0.00000 -0.00147 -0.00147 0.06803 D8 2.98441 -0.00003 0.00000 0.00000 0.00000 2.98441 D9 -2.92766 0.00001 0.00000 -0.00097 -0.00097 -2.92863 D10 -0.01276 -0.00003 0.00000 0.00050 0.00050 -0.01225 D11 -0.44443 -0.00004 0.00000 -0.00520 -0.00520 -0.44963 D12 -1.17950 -0.00008 0.00000 -0.00396 -0.00395 -1.18345 D13 2.84228 0.00002 0.00000 -0.00178 -0.00178 2.84050 D14 3.11240 0.00000 0.00000 0.00178 0.00178 3.11418 D15 2.37733 -0.00005 0.00000 0.00303 0.00303 2.38036 D16 0.11593 0.00006 0.00000 0.00520 0.00520 0.12113 D17 1.28544 -0.00006 0.00000 -0.00085 -0.00085 1.28459 D18 0.55037 -0.00010 0.00000 0.00040 0.00040 0.55077 D19 -1.71104 0.00000 0.00000 0.00257 0.00258 -1.70846 D20 0.80941 -0.00002 0.00000 -0.00143 -0.00143 0.80799 D21 2.81267 0.00002 0.00000 -0.00140 -0.00140 2.81127 D22 -1.28129 -0.00001 0.00000 -0.00049 -0.00049 -1.28178 D23 0.72197 0.00003 0.00000 -0.00046 -0.00046 0.72151 D24 2.96010 -0.00004 0.00000 -0.00097 -0.00097 2.95913 D25 -1.31983 0.00001 0.00000 -0.00095 -0.00095 -1.32078 D26 -0.18616 0.00002 0.00000 0.00070 0.00070 -0.18547 D27 2.91802 -0.00002 0.00000 -0.00247 -0.00247 2.91555 D28 2.80570 -0.00004 0.00000 -0.00276 -0.00276 2.80294 D29 -0.37330 -0.00008 0.00000 -0.00593 -0.00592 -0.37922 D30 1.74521 0.00010 0.00000 0.00337 0.00338 1.74859 D31 -1.09030 0.00003 0.00000 0.00238 0.00238 -1.08791 D32 -2.50464 0.00004 0.00000 0.00134 0.00134 -2.50330 D33 0.94304 -0.00003 0.00000 0.00035 0.00035 0.94339 D34 1.38694 -0.00007 0.00000 -0.00403 -0.00403 1.38291 D35 3.01039 -0.00008 0.00000 -0.00142 -0.00143 3.00896 D36 -0.12347 -0.00008 0.00000 0.00004 0.00004 -0.12343 D37 -1.59546 0.00000 0.00000 -0.00024 -0.00024 -1.59570 D38 0.02799 -0.00001 0.00000 0.00236 0.00236 0.03035 D39 -3.10587 -0.00001 0.00000 0.00383 0.00383 -3.10203 D40 -0.26155 0.00008 0.00000 0.00055 0.00055 -0.26100 D41 1.36189 0.00007 0.00000 0.00315 0.00315 1.36505 D42 -1.77196 0.00007 0.00000 0.00462 0.00462 -1.76734 D43 0.76837 0.00003 0.00000 0.00330 0.00330 0.77167 D44 -2.99210 0.00007 0.00000 0.00150 0.00150 -2.99059 D45 -2.33811 0.00007 0.00000 0.00629 0.00629 -2.33181 D46 0.18461 0.00010 0.00000 0.00449 0.00449 0.18910 D47 2.21211 -0.00002 0.00000 0.00408 0.00409 2.21620 D48 3.10654 -0.00004 0.00000 -0.00071 -0.00071 3.10584 D49 -0.05135 -0.00002 0.00000 -0.00030 -0.00030 -0.05165 D50 -0.07478 -0.00007 0.00000 -0.00408 -0.00407 -0.07885 D51 3.05051 -0.00006 0.00000 -0.00367 -0.00367 3.04685 D52 0.82189 0.00000 0.00000 -0.00580 -0.00580 0.81608 D53 -2.33601 0.00002 0.00000 -0.00539 -0.00539 -2.34140 D54 -0.72125 0.00001 0.00000 -0.00273 -0.00273 -0.72399 D55 2.64349 0.00004 0.00000 -0.00417 -0.00417 2.63932 D56 3.05521 -0.00005 0.00000 -0.00087 -0.00087 3.05433 D57 0.13676 -0.00002 0.00000 -0.00231 -0.00231 0.13445 D58 1.21768 -0.00009 0.00000 -0.00053 -0.00053 1.21715 D59 -1.70076 -0.00006 0.00000 -0.00197 -0.00197 -1.70273 D60 -1.58097 -0.00001 0.00000 0.00013 0.00014 -1.58083 D61 -1.25843 -0.00007 0.00000 -0.00143 -0.00142 -1.25986 D62 2.59614 -0.00001 0.00000 0.00008 0.00008 2.59622 D63 2.91867 -0.00007 0.00000 -0.00148 -0.00148 2.91719 D64 0.52629 -0.00003 0.00000 0.00037 0.00037 0.52666 D65 -1.24677 -0.00008 0.00000 -0.00334 -0.00334 -1.25011 D66 0.66909 -0.00006 0.00000 -0.00008 -0.00008 0.66901 D67 -1.10397 -0.00011 0.00000 -0.00380 -0.00380 -1.10776 D68 0.23967 0.00003 0.00000 0.00164 0.00164 0.24132 D69 -1.53338 -0.00002 0.00000 -0.00207 -0.00207 -1.53545 D70 -0.19337 -0.00001 0.00000 0.00045 0.00045 -0.19292 D71 1.47693 0.00010 0.00000 0.00354 0.00354 1.48048 D72 -0.36543 0.00002 0.00000 -0.00080 -0.00079 -0.36623 D73 -2.45964 0.00002 0.00000 0.00062 0.00062 -2.45902 D74 1.73691 0.00001 0.00000 0.00083 0.00083 1.73774 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013383 0.001800 NO RMS Displacement 0.002693 0.001200 NO Predicted change in Energy=-4.963316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056194 0.120597 0.084677 2 6 0 0.237077 -0.363618 0.414414 3 6 0 1.214597 0.537939 1.022058 4 6 0 1.005225 1.974574 0.705927 5 6 0 0.000821 2.209114 -0.362327 6 6 0 -1.204727 1.439291 -0.271089 7 1 0 -1.882546 -0.578266 -0.012960 8 1 0 0.371169 -1.425241 0.600016 9 1 0 -0.071744 3.230900 -0.720709 10 1 0 -2.136614 1.825691 -0.668339 11 8 0 0.749653 1.474045 -1.829842 12 16 0 1.359182 0.018305 -1.736420 13 8 0 2.780959 -0.018762 -1.304887 14 6 0 1.597672 3.010389 1.320924 15 1 0 1.413465 4.032188 1.005891 16 1 0 2.268673 2.869451 2.161440 17 6 0 2.304463 0.059015 1.656690 18 1 0 3.098398 0.708217 2.006489 19 1 0 2.426634 -1.004250 1.831894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419768 0.000000 3 C 2.491856 1.462046 0.000000 4 C 2.841237 2.478340 1.485832 0.000000 5 C 2.383065 2.697794 2.486484 1.484926 0.000000 6 C 1.373894 2.408152 2.887524 2.474869 1.433283 7 H 1.086647 2.172907 3.451010 3.920843 3.382103 8 H 2.166231 1.086035 2.177973 3.460056 3.777804 9 H 3.360323 3.782120 3.456002 2.184835 1.085241 10 H 2.154458 3.405854 3.968169 3.432481 2.193009 11 O 2.959440 2.945577 3.037401 2.597302 1.804072 12 S 3.026697 2.455824 2.810716 3.149180 2.921116 13 O 4.083387 3.089702 2.859734 3.342154 3.685243 14 C 4.113661 3.749253 2.519738 1.342433 2.454651 15 H 4.716820 4.588773 3.499941 2.119059 2.681638 16 H 4.787888 4.199072 2.800931 2.124999 3.456674 17 C 3.710664 2.448663 1.349049 2.502266 3.742475 18 H 4.615115 3.445386 2.132323 2.770649 4.178393 19 H 4.055630 2.685855 2.122077 3.487348 4.585290 6 7 8 9 10 6 C 0.000000 7 H 2.143969 0.000000 8 H 3.383462 2.484419 0.000000 9 H 2.166950 4.276641 4.860055 0.000000 10 H 1.084217 2.504613 4.297239 2.498208 0.000000 11 O 2.500104 3.800199 3.801752 2.234146 3.131020 12 S 3.277198 3.719544 2.918720 3.660599 4.077749 13 O 4.368106 4.871385 3.378450 4.363425 5.290532 14 C 3.585568 5.173935 4.658200 2.646477 4.393810 15 H 3.899836 5.758301 5.570875 2.414344 4.502747 16 H 4.475161 5.817850 4.948024 3.730278 5.338879 17 C 4.235080 4.552461 2.656539 4.621605 5.315079 18 H 4.923283 5.526573 3.737323 4.883783 5.984046 19 H 4.855946 4.706801 2.433042 5.540231 5.923087 11 12 13 14 15 11 O 0.000000 12 S 1.580959 0.000000 13 O 2.574928 1.486285 0.000000 14 C 3.606497 4.284483 4.179810 0.000000 15 H 3.876355 4.861530 4.860034 1.085012 0.000000 16 H 4.492762 4.914215 4.540884 1.084699 1.848954 17 C 4.071320 3.522556 3.000672 3.053342 4.123532 18 H 4.562952 4.184521 3.405067 2.832344 3.858624 19 H 4.728903 3.862374 3.306982 4.131052 5.203316 16 17 18 19 16 H 0.000000 17 C 2.855626 0.000000 18 H 2.320212 1.083585 0.000000 19 H 3.890900 1.084507 1.847781 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 -0.148399 -1.483409 1.509632 2 6 0 0.132994 -0.091871 1.523126 3 6 0 -0.703717 0.823595 0.748906 4 6 0 -1.375525 0.201388 -0.421235 5 6 0 -0.882113 -1.163567 -0.734997 6 6 0 -0.706432 -2.040870 0.384724 7 1 0 0.199844 -2.109700 2.326509 8 1 0 0.662590 0.330822 2.371849 9 1 0 -1.242896 -1.589500 -1.665677 10 1 0 -0.809088 -3.113625 0.265617 11 8 0 0.835721 -0.902244 -1.220210 12 16 0 1.764989 -0.003806 -0.309879 13 8 0 1.719014 1.445196 -0.637480 14 6 0 -2.371262 0.745604 -1.138496 15 1 0 -2.786160 0.236473 -2.002150 16 1 0 -2.808217 1.703252 -0.876669 17 6 0 -0.698156 2.150020 0.994864 18 1 0 -1.216356 2.855853 0.356566 19 1 0 -0.161761 2.558360 1.844390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674926 1.1197063 0.9343025 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.3837992783 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.97D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000936 -0.000328 -0.000834 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=245585297. 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(RB3LYP) = -858.173032883 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0066 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 0.000140800 0.000121544 -0.000088586 2 6 0.000033296 0.000166623 -0.000231855 3 6 0.000003788 0.000051082 0.000241799 4 6 -0.000007625 -0.000065182 0.000021194 5 6 -0.000230974 0.000051043 0.000260869 6 6 0.000171595 -0.000094743 0.000155862 7 1 0.000001036 0.000004711 0.000001110 8 1 0.000006807 -0.000002270 -0.000061433 9 1 0.000047094 -0.000002500 -0.000011920 10 1 0.000028444 0.000010438 -0.000026430 11 8 0.000090847 -0.000577235 -0.000232719 12 16 -0.000278060 0.000311497 0.000003431 13 8 0.000165746 -0.000052786 -0.000197451 14 6 -0.000072694 0.000057012 0.000055807 15 1 0.000018541 -0.000003762 -0.000008067 16 1 -0.000010459 0.000000280 -0.000004273 17 6 -0.000070325 0.000023487 0.000032693 18 1 0.000031367 -0.000036175 0.000004289 19 1 -0.000069224 0.000036933 0.000085679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577235 RMS 0.000136322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332235 RMS 0.000061044 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 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 --- -0.00836 0.00310 0.00454 0.00977 0.01128 Eigenvalues --- 0.01194 0.01498 0.01635 0.01758 0.01927 Eigenvalues --- 0.02088 0.02180 0.02304 0.02596 0.02889 Eigenvalues --- 0.03245 0.03867 0.04130 0.04599 0.04791 Eigenvalues --- 0.05476 0.06431 0.07296 0.08240 0.09610 Eigenvalues --- 0.10707 0.10953 0.11486 0.11842 0.12283 Eigenvalues --- 0.12761 0.13204 0.14863 0.20930 0.23875 Eigenvalues --- 0.27944 0.31290 0.34918 0.35108 0.35214 Eigenvalues --- 0.35660 0.36040 0.36437 0.36716 0.37126 Eigenvalues --- 0.41592 0.47378 0.47823 0.49637 0.52138 Eigenvalues --- 0.68510 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D54 D1 1 0.46457 0.39950 -0.22273 0.20015 -0.19849 D45 D4 D55 D15 D11 1 -0.19442 -0.19404 0.19379 -0.16389 0.15442 RFO step: Lambda0=5.471146159D-08 Lambda=-1.12837761D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283862 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68297 -0.00015 0.00000 0.00001 0.00001 2.68298 R2 2.59628 -0.00019 0.00000 -0.00058 -0.00057 2.59571 R3 2.05346 0.00000 0.00000 0.00002 0.00002 2.05348 R4 2.76287 -0.00003 0.00000 0.00098 0.00098 2.76385 R5 2.05231 -0.00001 0.00000 -0.00001 -0.00001 2.05230 R6 4.64083 -0.00011 0.00000 -0.00573 -0.00573 4.63510 R7 2.80782 -0.00005 0.00000 -0.00075 -0.00076 2.80706 R8 5.73986 -0.00002 0.00000 0.00538 0.00538 5.74524 R9 2.54933 -0.00010 0.00000 -0.00059 -0.00059 2.54875 R10 2.80610 -0.00011 0.00000 -0.00123 -0.00124 2.80487 R11 4.90819 0.00014 0.00000 0.00606 0.00606 4.91425 R12 2.53683 0.00003 0.00000 0.00027 0.00027 2.53710 R13 2.70851 -0.00021 0.00000 -0.00063 -0.00063 2.70789 R14 2.05081 0.00000 0.00000 -0.00007 -0.00007 2.05074 R15 3.40920 0.00019 0.00000 0.00946 0.00946 3.41866 R16 2.04887 -0.00001 0.00000 0.00001 0.00001 2.04888 R17 2.98758 -0.00033 0.00000 -0.00107 -0.00107 2.98651 R18 2.80867 0.00013 0.00000 0.00008 0.00008 2.80875 R19 5.67045 0.00022 0.00000 0.01826 0.01826 5.68871 R20 2.05038 0.00000 0.00000 -0.00004 -0.00004 2.05033 R21 2.04978 -0.00001 0.00000 0.00000 0.00000 2.04978 R22 2.04768 0.00000 0.00000 0.00004 0.00004 2.04772 R23 2.04942 -0.00003 0.00000 0.00004 0.00004 2.04946 A1 2.07827 0.00003 0.00000 -0.00006 -0.00006 2.07820 A2 2.08775 -0.00001 0.00000 0.00002 0.00002 2.08777 A3 2.10809 -0.00001 0.00000 -0.00010 -0.00010 2.10800 A4 2.08891 -0.00001 0.00000 -0.00154 -0.00155 2.08737 A5 2.07778 0.00001 0.00000 -0.00065 -0.00065 2.07713 A6 1.73125 -0.00005 0.00000 0.00161 0.00161 1.73286 A7 2.03667 0.00000 0.00000 0.00036 0.00036 2.03703 A8 1.53339 0.00010 0.00000 0.00351 0.00351 1.53690 A9 1.81861 -0.00004 0.00000 -0.00079 -0.00079 1.81781 A10 1.99718 -0.00006 0.00000 -0.00027 -0.00027 1.99691 A11 1.26345 -0.00011 0.00000 -0.00342 -0.00342 1.26003 A12 2.11384 0.00003 0.00000 0.00013 0.00014 2.11398 A13 2.16179 0.00003 0.00000 0.00015 0.00015 2.16194 A14 2.31146 0.00001 0.00000 0.00381 0.00381 2.31527 A15 1.98351 0.00002 0.00000 0.00077 0.00076 1.98427 A16 2.19739 0.00002 0.00000 0.00007 0.00007 2.19746 A17 2.10158 -0.00004 0.00000 -0.00092 -0.00092 2.10066 A18 2.26450 0.00005 0.00000 0.00031 0.00031 2.26481 A19 2.02450 -0.00001 0.00000 0.00050 0.00050 2.02500 A20 2.01696 -0.00001 0.00000 -0.00007 -0.00007 2.01689 A21 2.06063 0.00002 0.00000 0.00099 0.00099 2.06162 A22 1.75388 -0.00009 0.00000 -0.00207 -0.00207 1.75181 A23 1.71404 0.00004 0.00000 0.00030 0.00030 1.71434 A24 2.02759 0.00003 0.00000 -0.00002 -0.00002 2.02757 A25 2.12924 0.00001 0.00000 0.00019 0.00019 2.12943 A26 2.10388 -0.00004 0.00000 -0.00010 -0.00010 2.10379 A27 0.95861 -0.00003 0.00000 -0.00148 -0.00148 0.95713 A28 1.16115 0.00006 0.00000 -0.00014 -0.00014 1.16101 A29 1.65271 0.00006 0.00000 -0.00104 -0.00104 1.65167 A30 2.07961 0.00004 0.00000 -0.00098 -0.00099 2.07862 A31 1.58959 -0.00001 0.00000 0.00043 0.00043 1.59002 A32 1.75069 0.00000 0.00000 0.00167 0.00167 1.75235 A33 1.99208 0.00004 0.00000 0.00109 0.00109 1.99317 A34 1.70521 -0.00006 0.00000 -0.00272 -0.00272 1.70249 A35 2.11613 0.00001 0.00000 0.00002 0.00002 2.11615 A36 2.12673 -0.00001 0.00000 -0.00003 -0.00003 2.12671 A37 2.04022 0.00000 0.00000 0.00002 0.00002 2.04024 A38 1.23787 0.00000 0.00000 -0.00307 -0.00307 1.23480 A39 2.13069 0.00005 0.00000 0.00161 0.00161 2.13230 A40 2.11188 -0.00004 0.00000 -0.00091 -0.00091 2.11096 A41 1.79035 0.00002 0.00000 0.00436 0.00437 1.79471 A42 1.68721 0.00002 0.00000 -0.00035 -0.00035 1.68686 A43 2.04059 -0.00002 0.00000 -0.00069 -0.00069 2.03989 D1 0.53640 0.00002 0.00000 0.00305 0.00305 0.53945 D2 -3.03731 0.00001 0.00000 -0.00153 -0.00153 -3.03884 D3 -1.08307 -0.00007 0.00000 -0.00168 -0.00168 -1.08475 D4 -2.74841 0.00002 0.00000 0.00199 0.00198 -2.74642 D5 -0.03893 0.00002 0.00000 -0.00260 -0.00260 -0.04153 D6 1.91531 -0.00006 0.00000 -0.00275 -0.00275 1.91256 D7 0.06803 0.00002 0.00000 -0.00012 -0.00012 0.06790 D8 2.98441 -0.00002 0.00000 0.00023 0.00023 2.98464 D9 -2.92863 0.00001 0.00000 0.00095 0.00095 -2.92768 D10 -0.01225 -0.00003 0.00000 0.00130 0.00130 -0.01095 D11 -0.44963 -0.00001 0.00000 -0.00631 -0.00631 -0.45594 D12 -1.18345 -0.00004 0.00000 -0.00375 -0.00374 -1.18719 D13 2.84050 0.00000 0.00000 -0.00645 -0.00645 2.83406 D14 3.11418 -0.00001 0.00000 -0.00160 -0.00160 3.11259 D15 2.38036 -0.00004 0.00000 0.00096 0.00097 2.38133 D16 0.12113 0.00000 0.00000 -0.00174 -0.00174 0.11939 D17 1.28459 -0.00001 0.00000 -0.00253 -0.00254 1.28205 D18 0.55077 -0.00004 0.00000 0.00002 0.00003 0.55080 D19 -1.70846 0.00000 0.00000 -0.00267 -0.00268 -1.71114 D20 0.80799 -0.00002 0.00000 -0.00178 -0.00178 0.80621 D21 2.81127 0.00002 0.00000 -0.00039 -0.00039 2.81088 D22 -1.28178 -0.00002 0.00000 -0.00088 -0.00088 -1.28265 D23 0.72151 0.00002 0.00000 0.00051 0.00050 0.72201 D24 2.95913 -0.00005 0.00000 -0.00211 -0.00211 2.95701 D25 -1.32078 -0.00001 0.00000 -0.00073 -0.00073 -1.32151 D26 -0.18547 0.00002 0.00000 0.00630 0.00630 -0.17916 D27 2.91555 0.00000 0.00000 0.00388 0.00388 2.91943 D28 2.80294 0.00001 0.00000 0.00644 0.00645 2.80939 D29 -0.37922 -0.00001 0.00000 0.00402 0.00402 -0.37520 D30 1.74859 0.00004 0.00000 0.00339 0.00339 1.75198 D31 -1.08791 0.00000 0.00000 0.00123 0.00122 -1.08669 D32 -2.50330 -0.00001 0.00000 0.00099 0.00099 -2.50231 D33 0.94339 -0.00005 0.00000 -0.00117 -0.00117 0.94221 D34 1.38291 -0.00007 0.00000 -0.00148 -0.00148 1.38143 D35 3.00896 -0.00006 0.00000 0.00147 0.00147 3.01043 D36 -0.12343 -0.00011 0.00000 0.00051 0.00051 -0.12292 D37 -1.59570 -0.00005 0.00000 -0.00160 -0.00160 -1.59730 D38 0.03035 -0.00004 0.00000 0.00136 0.00136 0.03171 D39 -3.10203 -0.00009 0.00000 0.00039 0.00039 -3.10164 D40 -0.26100 0.00006 0.00000 0.00100 0.00100 -0.26001 D41 1.36505 0.00006 0.00000 0.00395 0.00395 1.36900 D42 -1.76734 0.00002 0.00000 0.00299 0.00299 -1.76435 D43 0.77167 0.00000 0.00000 -0.00334 -0.00334 0.76834 D44 -2.99059 0.00002 0.00000 -0.00084 -0.00084 -2.99143 D45 -2.33181 0.00002 0.00000 -0.00108 -0.00108 -2.33290 D46 0.18910 0.00004 0.00000 0.00141 0.00141 0.19052 D47 2.21620 0.00005 0.00000 -0.00087 -0.00088 2.21532 D48 3.10584 0.00000 0.00000 -0.00101 -0.00101 3.10482 D49 -0.05165 0.00001 0.00000 0.00038 0.00038 -0.05127 D50 -0.07885 -0.00002 0.00000 -0.00355 -0.00355 -0.08240 D51 3.04685 -0.00001 0.00000 -0.00215 -0.00215 3.04470 D52 0.81608 -0.00002 0.00000 -0.00209 -0.00210 0.81399 D53 -2.34140 -0.00001 0.00000 -0.00070 -0.00070 -2.34210 D54 -0.72399 -0.00003 0.00000 0.00001 0.00001 -0.72397 D55 2.63932 0.00001 0.00000 -0.00037 -0.00038 2.63894 D56 3.05433 -0.00003 0.00000 -0.00216 -0.00216 3.05218 D57 0.13445 0.00000 0.00000 -0.00254 -0.00254 0.13191 D58 1.21715 -0.00004 0.00000 -0.00159 -0.00159 1.21556 D59 -1.70273 -0.00001 0.00000 -0.00198 -0.00198 -1.70471 D60 -1.58083 0.00001 0.00000 0.00037 0.00037 -1.58046 D61 -1.25986 -0.00002 0.00000 -0.00212 -0.00211 -1.26197 D62 2.59622 -0.00001 0.00000 -0.00019 -0.00019 2.59603 D63 2.91719 -0.00003 0.00000 -0.00268 -0.00268 2.91452 D64 0.52666 -0.00001 0.00000 -0.00007 -0.00008 0.52658 D65 -1.25011 -0.00001 0.00000 -0.00223 -0.00224 -1.25235 D66 0.66901 -0.00003 0.00000 0.00061 0.00061 0.66962 D67 -1.10776 -0.00003 0.00000 -0.00155 -0.00155 -1.10931 D68 0.24132 0.00002 0.00000 0.00240 0.00240 0.24372 D69 -1.53545 0.00003 0.00000 0.00024 0.00024 -1.53521 D70 -0.19292 -0.00002 0.00000 0.00001 0.00001 -0.19291 D71 1.48048 -0.00002 0.00000 0.00152 0.00153 1.48200 D72 -0.36623 0.00003 0.00000 -0.00086 -0.00086 -0.36708 D73 -2.45902 -0.00002 0.00000 -0.00120 -0.00120 -2.46022 D74 1.73774 -0.00002 0.00000 -0.00150 -0.00150 1.73624 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.016443 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-5.621358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054793 0.120182 0.084108 2 6 0 0.239398 -0.363724 0.410688 3 6 0 1.214856 0.538349 1.022121 4 6 0 1.006051 1.974466 0.705140 5 6 0 -0.000194 2.209846 -0.360285 6 6 0 -1.204787 1.439184 -0.268718 7 1 0 -1.880608 -0.579193 -0.014487 8 1 0 0.373623 -1.425507 0.595261 9 1 0 -0.072685 3.231715 -0.718328 10 1 0 -2.137588 1.825969 -0.663450 11 8 0 0.747339 1.471970 -1.833207 12 16 0 1.358452 0.017601 -1.738380 13 8 0 2.781309 -0.018693 -1.310214 14 6 0 1.599007 3.010634 1.319357 15 1 0 1.415840 4.032198 1.003034 16 1 0 2.270358 2.870025 2.159648 17 6 0 2.302239 0.059925 1.660716 18 1 0 3.094926 0.708152 2.015190 19 1 0 2.423418 -1.003520 1.835651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419771 0.000000 3 C 2.491192 1.462567 0.000000 4 C 2.840973 2.478223 1.485432 0.000000 5 C 2.382511 2.697233 2.486222 1.484272 0.000000 6 C 1.373590 2.407850 2.886597 2.474415 1.432951 7 H 1.086655 2.172931 3.450414 3.920694 3.381460 8 H 2.165826 1.086032 2.178672 3.460036 3.777380 9 H 3.360070 3.781435 3.455596 2.184172 1.085202 10 H 2.154297 3.405671 3.967115 3.431845 2.192652 11 O 2.958227 2.943271 3.040250 2.600507 1.809079 12 S 3.025845 2.452791 2.812858 3.150285 2.924211 13 O 4.084005 3.088991 2.864238 3.344529 3.688565 14 C 4.113782 3.749734 2.519547 1.342574 2.453549 15 H 4.717236 4.589010 3.499677 2.119181 2.680439 16 H 4.788124 4.200094 2.800851 2.125110 3.455619 17 C 3.709311 2.448951 1.348738 2.501738 3.742700 18 H 4.614646 3.446358 2.132999 2.771855 4.180638 19 H 4.053216 2.685107 2.121276 3.486457 4.584949 6 7 8 9 10 6 C 0.000000 7 H 2.143645 0.000000 8 H 3.382941 2.483868 0.000000 9 H 2.167249 4.276330 4.859467 0.000000 10 H 1.084220 2.504395 4.296816 2.498591 0.000000 11 O 2.501899 3.797515 3.799012 2.238771 3.133122 12 S 3.278872 3.717456 2.915189 3.663221 4.080192 13 O 4.370250 4.870990 3.377412 4.365863 5.293074 14 C 3.585066 5.174333 4.658887 2.644918 4.392846 15 H 3.899841 5.759066 5.571269 2.412378 4.502384 16 H 4.474472 5.818461 4.949394 3.728728 5.337595 17 C 4.233711 4.550933 2.657304 4.621727 5.313448 18 H 4.923229 5.525648 3.738207 4.886128 5.983630 19 H 4.853767 4.704010 2.432756 5.539905 5.920667 11 12 13 14 15 11 O 0.000000 12 S 1.580393 0.000000 13 O 2.575389 1.486327 0.000000 14 C 3.609915 4.285543 4.182022 0.000000 15 H 3.878908 4.861650 4.860590 1.084990 0.000000 16 H 4.496336 4.915539 4.543755 1.084699 1.848947 17 C 4.076651 3.527943 3.010335 3.052498 4.122766 18 H 4.572171 4.193030 3.418329 2.832557 3.859154 19 H 4.732633 3.866593 3.315787 4.130333 5.202588 16 17 18 19 16 H 0.000000 17 C 2.854227 0.000000 18 H 2.318292 1.083606 0.000000 19 H 3.890084 1.084529 1.847425 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 -0.141551 -1.481837 1.510035 2 6 0 0.134195 -0.089143 1.520874 3 6 0 -0.710451 0.820521 0.747448 4 6 0 -1.376125 0.194073 -0.423428 5 6 0 -0.877475 -1.168936 -0.734262 6 6 0 -0.697684 -2.043405 0.386598 7 1 0 0.210442 -2.105413 2.327391 8 1 0 0.661203 0.336847 2.369556 9 1 0 -1.234934 -1.597298 -1.665064 10 1 0 -0.796333 -3.116740 0.269330 11 8 0 0.845072 -0.900578 -1.217568 12 16 0 1.766370 0.005389 -0.307582 13 8 0 1.714753 1.453421 -0.638801 14 6 0 -2.373623 0.732194 -1.143101 15 1 0 -2.783172 0.220672 -2.007865 16 1 0 -2.816394 1.687603 -0.882871 17 6 0 -0.716680 2.146280 0.995273 18 1 0 -1.241408 2.849632 0.359538 19 1 0 -0.183569 2.557244 1.845629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677438 1.1183569 0.9334480 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.2433442193 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.96D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000461 0.000661 -0.002747 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=245585297. 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(RB3LYP) = -858.173041837 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0066 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 0.000258673 -0.000385265 -0.000014649 2 6 -0.000181860 0.000152194 -0.000051355 3 6 0.000121691 -0.000031861 -0.000081124 4 6 -0.000039717 0.000147858 0.000159324 5 6 -0.000554351 0.000089206 0.000348062 6 6 0.000289529 0.000467641 -0.000059824 7 1 -0.000004897 0.000003753 0.000020525 8 1 0.000062031 0.000008945 -0.000022181 9 1 0.000022638 -0.000030977 -0.000119199 10 1 0.000033154 -0.000012134 -0.000068055 11 8 0.000299854 -0.000788455 -0.000197687 12 16 -0.000252062 0.000575052 -0.000003506 13 8 -0.000065896 -0.000017770 -0.000150556 14 6 0.000038854 0.000021875 0.000001846 15 1 -0.000032212 0.000004920 0.000029447 16 1 0.000001177 0.000017332 -0.000017996 17 6 0.000060992 -0.000293494 0.000192816 18 1 -0.000026455 0.000038652 -0.000057987 19 1 -0.000031144 0.000032528 0.000092100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788455 RMS 0.000206664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540249 RMS 0.000082686 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 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 --- -0.01027 0.00234 0.00432 0.00811 0.01084 Eigenvalues --- 0.01220 0.01474 0.01634 0.01750 0.01943 Eigenvalues --- 0.02057 0.02124 0.02304 0.02560 0.02829 Eigenvalues --- 0.03258 0.03955 0.04105 0.04627 0.04818 Eigenvalues --- 0.05492 0.06455 0.07310 0.08243 0.09587 Eigenvalues --- 0.10713 0.10953 0.11489 0.11842 0.12283 Eigenvalues --- 0.12757 0.13211 0.14871 0.20959 0.23878 Eigenvalues --- 0.27969 0.31298 0.34918 0.35108 0.35214 Eigenvalues --- 0.35660 0.36040 0.36437 0.36716 0.37126 Eigenvalues --- 0.41568 0.47351 0.47807 0.49572 0.52140 Eigenvalues --- 0.68494 Eigenvectors required to have negative eigenvalues: R15 D43 R6 D45 D54 1 -0.57592 0.25645 -0.23381 0.22143 -0.19319 R19 D55 D28 D53 R11 1 -0.18029 -0.17565 -0.17027 -0.14782 -0.14755 RFO step: Lambda0=1.093890361D-05 Lambda=-1.78318423D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00661523 RMS(Int)= 0.00003463 Iteration 2 RMS(Cart)= 0.00003176 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68298 -0.00022 0.00000 0.00305 0.00305 2.68603 R2 2.59571 0.00029 0.00000 -0.00095 -0.00095 2.59476 R3 2.05348 0.00000 0.00000 -0.00003 -0.00003 2.05345 R4 2.76385 -0.00003 0.00000 0.00410 0.00414 2.76799 R5 2.05230 0.00000 0.00000 0.00024 0.00024 2.05254 R6 4.63510 -0.00010 0.00000 -0.03691 -0.03692 4.59818 R7 2.80706 0.00020 0.00000 0.00147 0.00148 2.80854 R8 5.74524 -0.00002 0.00000 -0.00314 -0.00314 5.74210 R9 2.54875 0.00011 0.00000 -0.00002 -0.00001 2.54873 R10 2.80487 0.00006 0.00000 0.00285 0.00286 2.80772 R11 4.91425 0.00013 0.00000 0.00442 0.00440 4.91865 R12 2.53710 0.00004 0.00000 -0.00019 -0.00019 2.53691 R13 2.70789 -0.00039 0.00000 0.00075 0.00074 2.70863 R14 2.05074 0.00001 0.00000 0.00012 0.00012 2.05085 R15 3.41866 0.00020 0.00000 -0.01234 -0.01233 3.40634 R16 2.04888 -0.00001 0.00000 -0.00007 -0.00007 2.04881 R17 2.98651 -0.00054 0.00000 0.00037 0.00037 2.98688 R18 2.80875 -0.00006 0.00000 -0.00104 -0.00105 2.80770 R19 5.68871 0.00014 0.00000 0.02933 0.02932 5.71803 R20 2.05033 0.00000 0.00000 0.00005 0.00005 2.05038 R21 2.04978 -0.00002 0.00000 0.00004 0.00004 2.04983 R22 2.04772 -0.00002 0.00000 0.00010 0.00010 2.04782 R23 2.04946 -0.00002 0.00000 -0.00010 -0.00010 2.04936 A1 2.07820 0.00000 0.00000 -0.00145 -0.00146 2.07674 A2 2.08777 0.00000 0.00000 0.00071 0.00072 2.08849 A3 2.10800 0.00000 0.00000 0.00078 0.00079 2.10879 A4 2.08737 0.00005 0.00000 -0.00349 -0.00357 2.08380 A5 2.07713 0.00002 0.00000 -0.00111 -0.00118 2.07595 A6 1.73286 -0.00011 0.00000 0.00391 0.00393 1.73679 A7 2.03703 -0.00005 0.00000 -0.00376 -0.00384 2.03319 A8 1.53690 0.00005 0.00000 0.01086 0.01088 1.54778 A9 1.81781 0.00002 0.00000 0.00470 0.00472 1.82253 A10 1.99691 -0.00006 0.00000 -0.00236 -0.00237 1.99454 A11 1.26003 -0.00008 0.00000 -0.00763 -0.00763 1.25241 A12 2.11398 0.00001 0.00000 0.00090 0.00094 2.11492 A13 2.16194 0.00005 0.00000 0.00177 0.00174 2.16367 A14 2.31527 0.00001 0.00000 0.00686 0.00685 2.32212 A15 1.98427 -0.00001 0.00000 -0.00205 -0.00207 1.98219 A16 2.19746 0.00006 0.00000 0.00016 0.00016 2.19762 A17 2.10066 -0.00004 0.00000 0.00193 0.00195 2.10262 A18 2.26481 0.00004 0.00000 0.00667 0.00666 2.27147 A19 2.02500 0.00005 0.00000 -0.00273 -0.00277 2.02223 A20 2.01689 0.00003 0.00000 0.00087 0.00089 2.01777 A21 2.06162 -0.00001 0.00000 -0.00035 -0.00035 2.06128 A22 1.75181 -0.00011 0.00000 -0.00012 -0.00010 1.75171 A23 1.71434 0.00004 0.00000 -0.00284 -0.00285 1.71149 A24 2.02757 0.00001 0.00000 -0.00144 -0.00146 2.02611 A25 2.12943 0.00000 0.00000 0.00108 0.00109 2.13052 A26 2.10379 -0.00002 0.00000 0.00045 0.00046 2.10425 A27 0.95713 0.00006 0.00000 0.00096 0.00095 0.95809 A28 1.16101 0.00004 0.00000 -0.00025 -0.00024 1.16077 A29 1.65167 0.00008 0.00000 0.00158 0.00157 1.65324 A30 2.07862 0.00010 0.00000 -0.00071 -0.00072 2.07790 A31 1.59002 0.00005 0.00000 0.00328 0.00327 1.59329 A32 1.75235 -0.00004 0.00000 0.00427 0.00424 1.75659 A33 1.99317 0.00003 0.00000 -0.00072 -0.00072 1.99245 A34 1.70249 0.00005 0.00000 -0.00585 -0.00587 1.69662 A35 2.11615 -0.00001 0.00000 0.00031 0.00031 2.11646 A36 2.12671 0.00002 0.00000 -0.00016 -0.00016 2.12655 A37 2.04024 -0.00001 0.00000 -0.00019 -0.00019 2.04005 A38 1.23480 -0.00009 0.00000 -0.00656 -0.00655 1.22825 A39 2.13230 -0.00005 0.00000 -0.00352 -0.00351 2.12879 A40 2.11096 0.00003 0.00000 0.00208 0.00207 2.11304 A41 1.79471 0.00000 0.00000 0.01080 0.01078 1.80549 A42 1.68686 0.00009 0.00000 -0.00275 -0.00273 1.68412 A43 2.03989 0.00002 0.00000 0.00145 0.00145 2.04134 D1 0.53945 -0.00001 0.00000 0.01620 0.01620 0.55565 D2 -3.03884 0.00003 0.00000 -0.00589 -0.00590 -3.04473 D3 -1.08475 -0.00001 0.00000 0.00196 0.00196 -1.08279 D4 -2.74642 -0.00002 0.00000 0.01663 0.01662 -2.72980 D5 -0.04153 0.00002 0.00000 -0.00547 -0.00548 -0.04701 D6 1.91256 -0.00002 0.00000 0.00238 0.00238 1.91494 D7 0.06790 -0.00002 0.00000 -0.00605 -0.00606 0.06184 D8 2.98464 -0.00006 0.00000 -0.00554 -0.00555 2.97909 D9 -2.92768 -0.00001 0.00000 -0.00647 -0.00647 -2.93416 D10 -0.01095 -0.00005 0.00000 -0.00596 -0.00596 -0.01691 D11 -0.45594 0.00006 0.00000 -0.01134 -0.01132 -0.46726 D12 -1.18719 0.00000 0.00000 -0.00955 -0.00952 -1.19671 D13 2.83406 0.00004 0.00000 -0.01371 -0.01369 2.82037 D14 3.11259 0.00000 0.00000 0.00961 0.00960 3.12218 D15 2.38133 -0.00005 0.00000 0.01141 0.01140 2.39273 D16 0.11939 -0.00002 0.00000 0.00725 0.00723 0.12662 D17 1.28205 -0.00004 0.00000 -0.00086 -0.00085 1.28120 D18 0.55080 -0.00009 0.00000 0.00094 0.00094 0.55175 D19 -1.71114 -0.00006 0.00000 -0.00322 -0.00322 -1.71436 D20 0.80621 0.00002 0.00000 0.00368 0.00369 0.80990 D21 2.81088 0.00005 0.00000 0.00409 0.00411 2.81499 D22 -1.28265 -0.00003 0.00000 0.00518 0.00517 -1.27748 D23 0.72201 0.00000 0.00000 0.00558 0.00560 0.72761 D24 2.95701 0.00000 0.00000 0.00576 0.00574 2.96275 D25 -1.32151 0.00004 0.00000 0.00617 0.00617 -1.31534 D26 -0.17916 -0.00001 0.00000 -0.00122 -0.00121 -0.18037 D27 2.91943 0.00000 0.00000 -0.00024 -0.00024 2.91920 D28 2.80939 0.00001 0.00000 0.00113 0.00114 2.81053 D29 -0.37520 0.00001 0.00000 0.00211 0.00211 -0.37309 D30 1.75198 0.00001 0.00000 0.00616 0.00617 1.75815 D31 -1.08669 -0.00001 0.00000 0.01158 0.01157 -1.07511 D32 -2.50231 -0.00004 0.00000 0.00142 0.00143 -2.50088 D33 0.94221 -0.00006 0.00000 0.00684 0.00683 0.94904 D34 1.38143 -0.00001 0.00000 -0.01061 -0.01061 1.37082 D35 3.01043 -0.00006 0.00000 -0.00031 -0.00030 3.01013 D36 -0.12292 -0.00006 0.00000 -0.00232 -0.00231 -0.12523 D37 -1.59730 -0.00003 0.00000 -0.01284 -0.01284 -1.61014 D38 0.03171 -0.00007 0.00000 -0.00254 -0.00254 0.02917 D39 -3.10164 -0.00008 0.00000 -0.00455 -0.00455 -3.10619 D40 -0.26001 0.00010 0.00000 -0.00451 -0.00451 -0.26452 D41 1.36900 0.00005 0.00000 0.00578 0.00579 1.37479 D42 -1.76435 0.00005 0.00000 0.00378 0.00378 -1.76057 D43 0.76834 -0.00002 0.00000 0.01113 0.01113 0.77946 D44 -2.99143 0.00008 0.00000 0.00766 0.00765 -2.98378 D45 -2.33290 -0.00003 0.00000 0.01025 0.01026 -2.32264 D46 0.19052 0.00007 0.00000 0.00678 0.00678 0.19730 D47 2.21532 0.00004 0.00000 0.01160 0.01161 2.22693 D48 3.10482 0.00001 0.00000 -0.00022 -0.00021 3.10462 D49 -0.05127 -0.00001 0.00000 -0.00321 -0.00320 -0.05447 D50 -0.08240 0.00002 0.00000 0.00073 0.00073 -0.08167 D51 3.04470 0.00000 0.00000 -0.00226 -0.00226 3.04244 D52 0.81399 0.00005 0.00000 -0.00489 -0.00490 0.80908 D53 -2.34210 0.00003 0.00000 -0.00789 -0.00790 -2.35000 D54 -0.72397 0.00004 0.00000 -0.00753 -0.00752 -0.73150 D55 2.63894 0.00008 0.00000 -0.00812 -0.00812 2.63083 D56 3.05218 -0.00007 0.00000 -0.00438 -0.00438 3.04780 D57 0.13191 -0.00004 0.00000 -0.00497 -0.00497 0.12694 D58 1.21556 -0.00005 0.00000 -0.00083 -0.00083 1.21473 D59 -1.70471 -0.00002 0.00000 -0.00142 -0.00143 -1.70614 D60 -1.58046 -0.00001 0.00000 -0.00085 -0.00084 -1.58130 D61 -1.26197 0.00000 0.00000 0.00470 0.00469 -1.25728 D62 2.59603 0.00002 0.00000 0.00040 0.00040 2.59643 D63 2.91452 0.00002 0.00000 0.00595 0.00593 2.92045 D64 0.52658 -0.00001 0.00000 0.00057 0.00053 0.52711 D65 -1.25235 0.00000 0.00000 -0.00558 -0.00558 -1.25793 D66 0.66962 -0.00002 0.00000 -0.00354 -0.00358 0.66603 D67 -1.10931 0.00000 0.00000 -0.00968 -0.00969 -1.11900 D68 0.24372 -0.00002 0.00000 -0.00456 -0.00457 0.23914 D69 -1.53521 0.00000 0.00000 -0.01070 -0.01068 -1.54590 D70 -0.19291 0.00001 0.00000 -0.00421 -0.00418 -0.19710 D71 1.48200 0.00006 0.00000 0.00131 0.00132 1.48332 D72 -0.36708 0.00000 0.00000 0.00189 0.00186 -0.36522 D73 -2.46022 0.00006 0.00000 0.00897 0.00898 -2.45124 D74 1.73624 0.00000 0.00000 0.00549 0.00549 1.74173 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.027427 0.001800 NO RMS Displacement 0.006618 0.001200 NO Predicted change in Energy=-3.510274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051645 0.122302 0.083776 2 6 0 0.246569 -0.362831 0.399411 3 6 0 1.219904 0.539067 1.019665 4 6 0 1.007785 1.976222 0.705939 5 6 0 0.004686 2.208783 -0.365163 6 6 0 -1.201667 1.440636 -0.269575 7 1 0 -1.879553 -0.575805 -0.005629 8 1 0 0.379265 -1.423903 0.589833 9 1 0 -0.066399 3.229216 -0.727742 10 1 0 -2.135048 1.828989 -0.661288 11 8 0 0.744273 1.469749 -1.833511 12 16 0 1.346437 0.011448 -1.738561 13 8 0 2.772760 -0.031721 -1.324728 14 6 0 1.594822 3.012453 1.325496 15 1 0 1.409995 4.034450 1.011457 16 1 0 2.260882 2.871618 2.169980 17 6 0 2.304186 0.060257 1.663208 18 1 0 3.092537 0.711480 2.021992 19 1 0 2.426373 -1.002831 1.839288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421386 0.000000 3 C 2.491890 1.464758 0.000000 4 C 2.839958 2.478827 1.486215 0.000000 5 C 2.381342 2.693749 2.486454 1.485784 0.000000 6 C 1.373087 2.407784 2.887728 2.473896 1.433344 7 H 1.086636 2.174813 3.449754 3.918660 3.381354 8 H 2.166644 1.086160 2.178229 3.459678 3.774750 9 H 3.358896 3.777727 3.456141 2.186163 1.085264 10 H 2.154452 3.406062 3.968023 3.430509 2.193261 11 O 2.952444 2.931211 3.038586 2.602837 1.802555 12 S 3.013968 2.433253 2.811086 3.154458 2.918013 13 O 4.078441 3.076350 2.869380 3.357169 3.688205 14 C 4.110794 3.750728 2.520265 1.342474 2.456165 15 H 4.714357 4.589580 3.500558 2.119296 2.683847 16 H 4.783703 4.201670 2.801366 2.124947 3.457849 17 C 3.709455 2.451524 1.348730 2.503585 3.744082 18 H 4.612814 3.447673 2.130995 2.770876 4.180341 19 H 4.055164 2.689682 2.122451 3.488786 4.586789 6 7 8 9 10 6 C 0.000000 7 H 2.143649 0.000000 8 H 3.382826 2.485177 0.000000 9 H 2.167433 4.276349 4.856556 0.000000 10 H 1.084185 2.505634 4.297486 2.498871 0.000000 11 O 2.496683 3.796039 3.791971 2.230614 3.129481 12 S 3.270067 3.708765 2.901219 3.656760 4.072433 13 O 4.367751 4.866217 3.366382 4.364736 5.290460 14 C 3.582626 5.169020 4.658330 2.649987 4.388602 15 H 3.897396 5.754133 5.570798 2.419288 4.497718 16 H 4.470837 5.810439 4.948621 3.733753 5.331731 17 C 4.234631 4.548985 2.657101 4.623701 5.313990 18 H 4.921700 5.521778 3.738019 4.886605 5.981343 19 H 4.855976 4.703942 2.434972 5.542001 5.922723 11 12 13 14 15 11 O 0.000000 12 S 1.580588 0.000000 13 O 2.574496 1.485772 0.000000 14 C 3.617001 4.296065 4.204547 0.000000 15 H 3.887765 4.873519 4.883506 1.085016 0.000000 16 H 4.504806 4.928841 4.572131 1.084722 1.848881 17 C 4.080078 3.534359 3.025852 3.054947 4.125356 18 H 4.577578 4.204839 3.443130 2.832442 3.859307 19 H 4.736303 3.872471 3.327768 4.132549 5.205048 16 17 18 19 16 H 0.000000 17 C 2.856998 0.000000 18 H 2.319428 1.083658 0.000000 19 H 3.892055 1.084477 1.848247 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 -0.110046 -1.468484 1.517803 2 6 0 0.150011 -0.071110 1.510375 3 6 0 -0.721879 0.818305 0.739490 4 6 0 -1.385034 0.168678 -0.421132 5 6 0 -0.856216 -1.185952 -0.725898 6 6 0 -0.660141 -2.048924 0.401626 7 1 0 0.248868 -2.077882 2.342784 8 1 0 0.667790 0.371695 2.356290 9 1 0 -1.205413 -1.628103 -1.653455 10 1 0 -0.742980 -3.124534 0.293648 11 8 0 0.854708 -0.894940 -1.212988 12 16 0 1.764232 0.027772 -0.307655 13 8 0 1.700362 1.471393 -0.653194 14 6 0 -2.400723 0.679478 -1.135061 15 1 0 -2.807103 0.153093 -1.992402 16 1 0 -2.863757 1.625469 -0.875594 17 6 0 -0.755448 2.144770 0.981231 18 1 0 -1.301826 2.830429 0.344319 19 1 0 -0.226999 2.573279 1.825751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717764 1.1172313 0.9318575 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.4521620093 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 8.02D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.003964 -0.001634 -0.008308 Ang= 1.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.173041322 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0066 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 -0.000240809 0.000315219 -0.000031813 2 6 0.000283550 0.000442231 0.000379404 3 6 -0.000278320 -0.000085679 -0.000382609 4 6 0.000280940 -0.000505353 -0.000401128 5 6 0.000838646 0.000376578 -0.000587453 6 6 -0.000443592 -0.000713025 0.000383159 7 1 0.000033978 -0.000024684 -0.000143089 8 1 0.000058660 -0.000026713 -0.000344935 9 1 -0.000044307 0.000077704 0.000276032 10 1 -0.000039415 0.000012969 0.000082013 11 8 -0.000388792 0.000652809 0.000699533 12 16 0.000005277 -0.000914072 0.000061435 13 8 0.000379602 0.000071115 0.000152338 14 6 -0.000209014 0.000071362 -0.000057068 15 1 -0.000024089 -0.000003796 -0.000001046 16 1 0.000046736 -0.000017017 -0.000080087 17 6 -0.000335491 0.000384717 -0.000018371 18 1 0.000100908 -0.000145581 0.000077744 19 1 -0.000024468 0.000031215 -0.000064060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914072 RMS 0.000325221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644473 RMS 0.000128486 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 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 --- -0.01509 0.00065 0.00431 0.00822 0.01091 Eigenvalues --- 0.01211 0.01513 0.01630 0.01750 0.02004 Eigenvalues --- 0.02095 0.02125 0.02303 0.02593 0.02802 Eigenvalues --- 0.03321 0.04061 0.04099 0.04630 0.04834 Eigenvalues --- 0.05469 0.06500 0.07290 0.08243 0.09565 Eigenvalues --- 0.10742 0.10951 0.11485 0.11845 0.12282 Eigenvalues --- 0.12738 0.13190 0.14861 0.20943 0.23848 Eigenvalues --- 0.28029 0.31264 0.34918 0.35107 0.35213 Eigenvalues --- 0.35660 0.36040 0.36436 0.36716 0.37124 Eigenvalues --- 0.41550 0.47322 0.47774 0.49521 0.52140 Eigenvalues --- 0.68495 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 -0.56927 -0.31254 0.23408 0.20806 -0.20484 D55 D4 R11 D1 D15 1 -0.19320 0.16843 -0.16325 0.15685 0.14849 RFO step: Lambda0=9.626964255D-06 Lambda=-4.34599995D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02037038 RMS(Int)= 0.00016372 Iteration 2 RMS(Cart)= 0.00023817 RMS(Int)= 0.00004662 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68603 0.00015 0.00000 -0.00135 -0.00133 2.68470 R2 2.59476 -0.00041 0.00000 0.00087 0.00093 2.59569 R3 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R4 2.76799 -0.00025 0.00000 0.00138 0.00138 2.76937 R5 2.05254 -0.00003 0.00000 -0.00014 -0.00014 2.05240 R6 4.59818 -0.00011 0.00000 -0.02134 -0.02127 4.57692 R7 2.80854 -0.00027 0.00000 -0.00233 -0.00234 2.80620 R8 5.74210 -0.00022 0.00000 0.00981 0.00980 5.75189 R9 2.54873 -0.00021 0.00000 -0.00194 -0.00190 2.54683 R10 2.80772 -0.00018 0.00000 -0.00479 -0.00478 2.80294 R11 4.91865 -0.00032 0.00000 -0.00021 -0.00022 4.91843 R12 2.53691 -0.00011 0.00000 0.00059 0.00059 2.53750 R13 2.70863 0.00061 0.00000 -0.00121 -0.00117 2.70745 R14 2.05085 -0.00002 0.00000 -0.00040 -0.00040 2.05045 R15 3.40634 -0.00017 0.00000 0.02939 0.02939 3.43572 R16 2.04881 0.00001 0.00000 0.00010 0.00010 2.04891 R17 2.98688 0.00064 0.00000 -0.00359 -0.00364 2.98324 R18 2.80770 0.00034 0.00000 -0.00010 -0.00011 2.80760 R19 5.71803 -0.00010 0.00000 0.10384 0.10376 5.82179 R20 2.05038 0.00000 0.00000 -0.00020 -0.00020 2.05018 R21 2.04983 -0.00003 0.00000 -0.00026 -0.00026 2.04957 R22 2.04782 0.00001 0.00000 0.00018 0.00018 2.04800 R23 2.04936 -0.00004 0.00000 -0.00024 -0.00024 2.04912 A1 2.07674 0.00002 0.00000 -0.00133 -0.00137 2.07538 A2 2.08849 0.00000 0.00000 0.00087 0.00089 2.08937 A3 2.10879 -0.00001 0.00000 -0.00023 -0.00022 2.10857 A4 2.08380 0.00000 0.00000 -0.00598 -0.00611 2.07769 A5 2.07595 -0.00007 0.00000 -0.00178 -0.00176 2.07419 A6 1.73679 0.00016 0.00000 0.00779 0.00782 1.74461 A7 2.03319 0.00007 0.00000 0.00172 0.00171 2.03490 A8 1.54778 0.00003 0.00000 0.01155 0.01158 1.55936 A9 1.82253 -0.00021 0.00000 -0.00591 -0.00593 1.81660 A10 1.99454 0.00005 0.00000 0.00088 0.00068 1.99523 A11 1.25241 0.00004 0.00000 -0.00991 -0.00992 1.24249 A12 2.11492 -0.00002 0.00000 -0.00134 -0.00125 2.11368 A13 2.16367 -0.00002 0.00000 0.00238 0.00239 2.16607 A14 2.32212 0.00007 0.00000 0.03005 0.03007 2.35219 A15 1.98219 0.00008 0.00000 0.00362 0.00350 1.98570 A16 2.19762 0.00010 0.00000 0.00216 0.00218 2.19980 A17 2.10262 -0.00018 0.00000 -0.00593 -0.00584 2.09677 A18 2.27147 -0.00010 0.00000 -0.01094 -0.01095 2.26052 A19 2.02223 -0.00014 0.00000 0.00130 0.00118 2.02341 A20 2.01777 -0.00001 0.00000 -0.00106 -0.00102 2.01675 A21 2.06128 0.00006 0.00000 0.00375 0.00379 2.06507 A22 1.75171 0.00005 0.00000 -0.00090 -0.00089 1.75082 A23 1.71149 0.00011 0.00000 0.00574 0.00569 1.71717 A24 2.02611 -0.00005 0.00000 0.00107 0.00105 2.02717 A25 2.13052 0.00002 0.00000 -0.00127 -0.00126 2.12926 A26 2.10425 0.00003 0.00000 -0.00073 -0.00073 2.10352 A27 0.95809 -0.00002 0.00000 -0.00263 -0.00267 0.95541 A28 1.16077 -0.00001 0.00000 0.00074 0.00077 1.16154 A29 1.65324 -0.00006 0.00000 -0.00208 -0.00208 1.65116 A30 2.07790 -0.00001 0.00000 -0.00042 -0.00044 2.07746 A31 1.59329 -0.00016 0.00000 0.00074 0.00070 1.59399 A32 1.75659 0.00006 0.00000 0.00707 0.00709 1.76369 A33 1.99245 0.00000 0.00000 0.00322 0.00313 1.99558 A34 1.69662 -0.00018 0.00000 -0.01444 -0.01453 1.68209 A35 2.11646 -0.00001 0.00000 -0.00113 -0.00113 2.11533 A36 2.12655 -0.00001 0.00000 0.00154 0.00153 2.12808 A37 2.04005 0.00002 0.00000 -0.00035 -0.00035 2.03970 A38 1.22825 0.00013 0.00000 -0.02421 -0.02419 1.20406 A39 2.12879 0.00014 0.00000 0.00560 0.00571 2.13450 A40 2.11304 -0.00007 0.00000 -0.00201 -0.00205 2.11099 A41 1.80549 0.00000 0.00000 0.02343 0.02346 1.82896 A42 1.68412 -0.00010 0.00000 0.00288 0.00281 1.68693 A43 2.04134 -0.00007 0.00000 -0.00359 -0.00365 2.03769 D1 0.55565 -0.00002 0.00000 0.00739 0.00736 0.56301 D2 -3.04473 0.00002 0.00000 -0.00662 -0.00661 -3.05135 D3 -1.08279 -0.00016 0.00000 -0.00933 -0.00932 -1.09211 D4 -2.72980 0.00000 0.00000 0.00204 0.00201 -2.72780 D5 -0.04701 0.00004 0.00000 -0.01197 -0.01196 -0.05897 D6 1.91494 -0.00013 0.00000 -0.01468 -0.01467 1.90027 D7 0.06184 0.00013 0.00000 0.00787 0.00786 0.06971 D8 2.97909 0.00010 0.00000 0.00320 0.00321 2.98230 D9 -2.93416 0.00010 0.00000 0.01319 0.01318 -2.92098 D10 -0.01691 0.00007 0.00000 0.00852 0.00853 -0.00838 D11 -0.46726 -0.00013 0.00000 -0.03072 -0.03071 -0.49797 D12 -1.19671 -0.00006 0.00000 -0.01480 -0.01472 -1.21144 D13 2.82037 -0.00016 0.00000 -0.04481 -0.04479 2.77558 D14 3.12218 -0.00014 0.00000 -0.01621 -0.01622 3.10596 D15 2.39273 -0.00006 0.00000 -0.00029 -0.00023 2.39250 D16 0.12662 -0.00017 0.00000 -0.03030 -0.03030 0.09632 D17 1.28120 0.00007 0.00000 -0.01567 -0.01571 1.26549 D18 0.55175 0.00015 0.00000 0.00025 0.00028 0.55202 D19 -1.71436 0.00004 0.00000 -0.02975 -0.02979 -1.74415 D20 0.80990 0.00003 0.00000 -0.00369 -0.00367 0.80623 D21 2.81499 0.00001 0.00000 0.00055 0.00051 2.81550 D22 -1.27748 0.00001 0.00000 -0.00022 -0.00023 -1.27771 D23 0.72761 -0.00001 0.00000 0.00402 0.00395 0.73156 D24 2.96275 -0.00005 0.00000 -0.00458 -0.00455 2.95820 D25 -1.31534 -0.00008 0.00000 -0.00033 -0.00037 -1.31571 D26 -0.18037 0.00008 0.00000 0.03493 0.03498 -0.14539 D27 2.91920 0.00000 0.00000 0.03062 0.03062 2.94982 D28 2.81053 0.00011 0.00000 0.04911 0.04919 2.85972 D29 -0.37309 0.00003 0.00000 0.04480 0.04484 -0.32825 D30 1.75815 0.00007 0.00000 0.01092 0.01095 1.76910 D31 -1.07511 -0.00001 0.00000 0.00571 0.00569 -1.06943 D32 -2.50088 0.00009 0.00000 0.00304 0.00299 -2.49789 D33 0.94904 0.00000 0.00000 -0.00217 -0.00227 0.94677 D34 1.37082 0.00002 0.00000 0.00589 0.00581 1.37663 D35 3.01013 0.00006 0.00000 0.01817 0.01813 3.02826 D36 -0.12523 0.00005 0.00000 0.01681 0.01677 -0.10845 D37 -1.61014 -0.00001 0.00000 -0.00943 -0.00951 -1.61965 D38 0.02917 0.00002 0.00000 0.00284 0.00281 0.03198 D39 -3.10619 0.00001 0.00000 0.00149 0.00146 -3.10473 D40 -0.26452 -0.00007 0.00000 0.00226 0.00222 -0.26230 D41 1.37479 -0.00003 0.00000 0.01453 0.01454 1.38933 D42 -1.76057 -0.00005 0.00000 0.01317 0.01318 -1.74738 D43 0.77946 -0.00006 0.00000 -0.02098 -0.02100 0.75846 D44 -2.98378 -0.00016 0.00000 -0.01362 -0.01366 -2.99744 D45 -2.32264 0.00001 0.00000 -0.01713 -0.01713 -2.33977 D46 0.19730 -0.00009 0.00000 -0.00977 -0.00978 0.18751 D47 2.22693 0.00009 0.00000 -0.01205 -0.01203 2.21491 D48 3.10462 0.00009 0.00000 0.00454 0.00457 3.10918 D49 -0.05447 0.00013 0.00000 0.00859 0.00862 -0.04585 D50 -0.08167 0.00002 0.00000 0.00018 0.00018 -0.08149 D51 3.04244 0.00006 0.00000 0.00423 0.00423 3.04667 D52 0.80908 -0.00008 0.00000 0.00943 0.00940 0.81849 D53 -2.35000 -0.00004 0.00000 0.01348 0.01345 -2.33654 D54 -0.73150 -0.00005 0.00000 -0.00235 -0.00234 -0.73383 D55 2.63083 -0.00002 0.00000 0.00232 0.00232 2.63315 D56 3.04780 0.00009 0.00000 -0.00810 -0.00809 3.03972 D57 0.12694 0.00011 0.00000 -0.00343 -0.00343 0.12351 D58 1.21473 -0.00009 0.00000 -0.01558 -0.01555 1.19918 D59 -1.70614 -0.00007 0.00000 -0.01091 -0.01089 -1.71703 D60 -1.58130 0.00010 0.00000 0.00540 0.00545 -1.57585 D61 -1.25728 0.00001 0.00000 -0.00007 -0.00007 -1.25735 D62 2.59643 -0.00001 0.00000 -0.00001 0.00001 2.59644 D63 2.92045 -0.00010 0.00000 -0.00547 -0.00551 2.91494 D64 0.52711 -0.00003 0.00000 -0.00070 -0.00074 0.52637 D65 -1.25793 -0.00003 0.00000 -0.00922 -0.00928 -1.26721 D66 0.66603 0.00000 0.00000 0.00399 0.00394 0.66997 D67 -1.11900 0.00001 0.00000 -0.00454 -0.00460 -1.12361 D68 0.23914 0.00006 0.00000 0.00476 0.00477 0.24391 D69 -1.54590 0.00006 0.00000 -0.00376 -0.00377 -1.54967 D70 -0.19710 0.00004 0.00000 -0.00006 -0.00005 -0.19715 D71 1.48332 -0.00010 0.00000 0.00487 0.00486 1.48818 D72 -0.36522 -0.00002 0.00000 -0.00615 -0.00621 -0.37144 D73 -2.45124 -0.00018 0.00000 -0.00392 -0.00374 -2.45498 D74 1.74173 -0.00007 0.00000 -0.00736 -0.00735 1.73438 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.112210 0.001800 NO RMS Displacement 0.020394 0.001200 NO Predicted change in Energy=-1.757242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044987 0.114857 0.080110 2 6 0 0.258012 -0.364984 0.380585 3 6 0 1.219975 0.539189 1.016787 4 6 0 1.012380 1.974829 0.698974 5 6 0 -0.004437 2.213075 -0.354288 6 6 0 -1.205010 1.437798 -0.252974 7 1 0 -1.867954 -0.587691 -0.019549 8 1 0 0.396645 -1.427048 0.560526 9 1 0 -0.080518 3.235836 -0.708557 10 1 0 -2.144441 1.825579 -0.630681 11 8 0 0.737027 1.472310 -1.839888 12 16 0 1.347103 0.019176 -1.748354 13 8 0 2.777279 -0.020359 -1.347871 14 6 0 1.611765 3.012704 1.304476 15 1 0 1.423409 4.033203 0.988042 16 1 0 2.294041 2.875507 2.136340 17 6 0 2.283732 0.060802 1.692014 18 1 0 3.061171 0.707728 2.081371 19 1 0 2.400970 -1.002930 1.866786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420683 0.000000 3 C 2.487463 1.465488 0.000000 4 C 2.841697 2.478945 1.484979 0.000000 5 C 2.382008 2.693568 2.486146 1.483252 0.000000 6 C 1.373581 2.406627 2.881032 2.472130 1.432723 7 H 1.086637 2.174727 3.446615 3.921620 3.380685 8 H 2.164850 1.086084 2.179939 3.459922 3.774685 9 H 3.360461 3.777133 3.455430 2.183050 1.085051 10 H 2.154204 3.404851 3.960839 3.428670 2.192297 11 O 2.950363 2.921576 3.043771 2.602722 1.818106 12 S 3.012396 2.421999 2.816484 3.150560 2.929723 13 O 4.082539 3.074578 2.886155 3.359347 3.703157 14 C 4.117635 3.754331 2.520821 1.342788 2.450104 15 H 4.719190 4.590339 3.500049 2.118823 2.674595 16 H 4.795662 4.210567 2.804532 2.126006 3.453265 17 C 3.698855 2.450446 1.347726 2.503191 3.749046 18 H 4.606200 3.449796 2.133483 2.777429 4.194813 19 H 4.039341 2.684779 2.120231 3.486978 4.589317 6 7 8 9 10 6 C 0.000000 7 H 2.143965 0.000000 8 H 3.381483 2.483832 0.000000 9 H 2.169096 4.276565 4.856001 0.000000 10 H 1.084236 2.504755 4.296008 2.500933 0.000000 11 O 2.508186 3.787237 3.779434 2.249069 3.144812 12 S 3.280539 3.700493 2.885457 3.669630 4.086951 13 O 4.379914 4.864616 3.359787 4.379329 5.305203 14 C 3.583323 5.179221 4.662765 2.639301 4.388984 15 H 3.896773 5.762029 5.572375 2.403339 4.497046 16 H 4.474281 5.827847 4.959363 3.723145 5.334686 17 C 4.224976 4.537234 2.656137 4.629607 5.302648 18 H 4.917568 5.512554 3.737639 4.903594 5.975217 19 H 4.842894 4.685552 2.429714 5.545927 5.907501 11 12 13 14 15 11 O 0.000000 12 S 1.578661 0.000000 13 O 2.575416 1.485716 0.000000 14 C 3.609017 4.283810 4.194381 0.000000 15 H 3.876400 4.858611 4.870402 1.084909 0.000000 16 H 4.494846 4.913875 4.556235 1.084583 1.848472 17 C 4.105969 3.565830 3.080759 3.052122 4.125009 18 H 4.621959 4.251933 3.517159 2.831476 3.864766 19 H 4.757620 3.901868 3.382465 4.130902 5.204849 16 17 18 19 16 H 0.000000 17 C 2.849578 0.000000 18 H 2.300168 1.083755 0.000000 19 H 3.889263 1.084350 1.846149 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 -0.085244 -1.463345 1.520741 2 6 0 0.154107 -0.063086 1.502678 3 6 0 -0.745619 0.802633 0.735424 4 6 0 -1.379521 0.142561 -0.434036 5 6 0 -0.838348 -1.207537 -0.724556 6 6 0 -0.633021 -2.057767 0.410189 7 1 0 0.290959 -2.063461 2.344824 8 1 0 0.664455 0.392128 2.346421 9 1 0 -1.178398 -1.658660 -1.650941 10 1 0 -0.703229 -3.135163 0.310900 11 8 0 0.885039 -0.883291 -1.204462 12 16 0 1.767163 0.062901 -0.299615 13 8 0 1.684070 1.502829 -0.656060 14 6 0 -2.387759 0.637434 -1.169996 15 1 0 -2.772823 0.099283 -2.029733 16 1 0 -2.863235 1.582212 -0.929916 17 6 0 -0.838300 2.120604 1.001371 18 1 0 -1.416950 2.796838 0.382989 19 1 0 -0.326014 2.555136 1.852582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2693854 1.1123404 0.9316549 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.0114016332 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.97D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000524 0.003663 -0.010198 Ang= 1.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.173017065 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0066 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 0.000235617 0.000047856 -0.000331622 2 6 -0.000622691 -0.000170534 0.000102527 3 6 0.000870846 -0.000210298 -0.000204175 4 6 0.000087354 0.000733873 0.000437115 5 6 -0.000501928 -0.000644035 0.000669399 6 6 0.000119212 0.000352254 -0.000978690 7 1 -0.000063552 0.000050906 0.000184766 8 1 0.000188167 0.000009797 -0.000013585 9 1 -0.000073340 -0.000107746 -0.000404252 10 1 -0.000021549 -0.000026536 -0.000061079 11 8 -0.000256261 -0.000018318 0.000169345 12 16 -0.000063812 0.000177639 -0.000083846 13 8 -0.000342497 0.000095324 0.000461450 14 6 0.000221835 -0.000042879 0.000033216 15 1 -0.000000893 0.000025249 0.000036744 16 1 0.000026281 0.000067601 0.000014047 17 6 0.000285544 -0.000341103 0.000139202 18 1 -0.000037510 0.000109893 -0.000194811 19 1 -0.000050822 -0.000108940 0.000024249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978690 RMS 0.000309764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554779 RMS 0.000154378 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 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 --- -0.01509 0.00109 0.00434 0.00837 0.01093 Eigenvalues --- 0.01219 0.01519 0.01634 0.01751 0.02000 Eigenvalues --- 0.02094 0.02134 0.02310 0.02598 0.02786 Eigenvalues --- 0.03285 0.04090 0.04142 0.04650 0.04912 Eigenvalues --- 0.05480 0.06492 0.07281 0.08232 0.09573 Eigenvalues --- 0.10742 0.10947 0.11465 0.11835 0.12266 Eigenvalues --- 0.12719 0.13211 0.14860 0.21047 0.23828 Eigenvalues --- 0.28037 0.31245 0.34918 0.35108 0.35213 Eigenvalues --- 0.35659 0.36041 0.36436 0.36716 0.37123 Eigenvalues --- 0.41479 0.47263 0.47756 0.49525 0.52149 Eigenvalues --- 0.68425 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 0.57490 0.30951 -0.23405 -0.20627 0.20172 D55 D4 R11 D1 D15 1 0.19388 -0.16871 0.16141 -0.15701 -0.15150 RFO step: Lambda0=2.285885139D-07 Lambda=-6.26025576D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01394314 RMS(Int)= 0.00008795 Iteration 2 RMS(Cart)= 0.00012660 RMS(Int)= 0.00002900 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68470 0.00006 0.00000 -0.00007 -0.00005 2.68465 R2 2.59569 0.00012 0.00000 -0.00052 -0.00048 2.59521 R3 2.05345 0.00000 0.00000 0.00001 0.00001 2.05346 R4 2.76937 0.00038 0.00000 -0.00219 -0.00217 2.76720 R5 2.05240 0.00001 0.00000 0.00001 0.00001 2.05241 R6 4.57692 -0.00027 0.00000 0.02556 0.02559 4.60250 R7 2.80620 0.00055 0.00000 0.00123 0.00122 2.80743 R8 5.75189 0.00008 0.00000 -0.00693 -0.00693 5.74497 R9 2.54683 0.00027 0.00000 0.00128 0.00130 2.54813 R10 2.80294 0.00050 0.00000 0.00259 0.00257 2.80551 R11 4.91843 0.00011 0.00000 -0.00278 -0.00277 4.91566 R12 2.53750 0.00019 0.00000 -0.00038 -0.00038 2.53712 R13 2.70745 -0.00036 0.00000 0.00059 0.00060 2.70806 R14 2.05045 0.00004 0.00000 0.00027 0.00027 2.05072 R15 3.43572 -0.00038 0.00000 -0.01750 -0.01751 3.41821 R16 2.04891 0.00003 0.00000 -0.00004 -0.00004 2.04887 R17 2.98324 -0.00023 0.00000 0.00261 0.00258 2.98582 R18 2.80760 -0.00016 0.00000 0.00051 0.00050 2.80810 R19 5.82179 -0.00025 0.00000 -0.08303 -0.08308 5.73871 R20 2.05018 0.00001 0.00000 0.00012 0.00012 2.05030 R21 2.04957 0.00002 0.00000 0.00015 0.00015 2.04972 R22 2.04800 -0.00003 0.00000 -0.00018 -0.00018 2.04782 R23 2.04912 0.00011 0.00000 0.00020 0.00020 2.04932 A1 2.07538 0.00006 0.00000 0.00145 0.00143 2.07681 A2 2.08937 -0.00001 0.00000 -0.00091 -0.00091 2.08847 A3 2.10857 -0.00005 0.00000 -0.00006 -0.00005 2.10852 A4 2.07769 0.00021 0.00000 0.00611 0.00599 2.08369 A5 2.07419 0.00010 0.00000 0.00184 0.00182 2.07600 A6 1.74461 -0.00027 0.00000 -0.00696 -0.00693 1.73767 A7 2.03490 -0.00020 0.00000 0.00000 -0.00004 2.03486 A8 1.55936 -0.00001 0.00000 -0.01178 -0.01174 1.54762 A9 1.81660 0.00005 0.00000 0.00164 0.00163 1.81823 A10 1.99523 -0.00011 0.00000 0.00031 0.00021 1.99544 A11 1.24249 -0.00014 0.00000 0.00925 0.00924 1.25173 A12 2.11368 0.00009 0.00000 0.00032 0.00042 2.11409 A13 2.16607 0.00003 0.00000 -0.00186 -0.00190 2.16417 A14 2.35219 0.00008 0.00000 -0.02232 -0.02231 2.32989 A15 1.98570 -0.00028 0.00000 -0.00188 -0.00192 1.98378 A16 2.19980 0.00004 0.00000 -0.00137 -0.00136 2.19844 A17 2.09677 0.00024 0.00000 0.00335 0.00337 2.10014 A18 2.26052 0.00009 0.00000 0.00528 0.00527 2.26579 A19 2.02341 0.00046 0.00000 0.00103 0.00098 2.02439 A20 2.01675 -0.00003 0.00000 0.00051 0.00052 2.01727 A21 2.06507 -0.00022 0.00000 -0.00287 -0.00285 2.06222 A22 1.75082 -0.00021 0.00000 0.00015 0.00016 1.75098 A23 1.71717 -0.00016 0.00000 -0.00324 -0.00326 1.71391 A24 2.02717 -0.00008 0.00000 -0.00046 -0.00048 2.02669 A25 2.12926 0.00002 0.00000 0.00063 0.00063 2.12990 A26 2.10352 0.00008 0.00000 0.00048 0.00049 2.10401 A27 0.95541 0.00012 0.00000 0.00184 0.00182 0.95723 A28 1.16154 -0.00003 0.00000 -0.00059 -0.00057 1.16097 A29 1.65116 0.00007 0.00000 0.00090 0.00090 1.65206 A30 2.07746 0.00005 0.00000 0.00069 0.00068 2.07815 A31 1.59399 0.00005 0.00000 -0.00168 -0.00171 1.59228 A32 1.76369 -0.00009 0.00000 -0.00666 -0.00666 1.75703 A33 1.99558 -0.00003 0.00000 -0.00185 -0.00188 1.99370 A34 1.68209 0.00026 0.00000 0.01252 0.01246 1.69455 A35 2.11533 0.00000 0.00000 0.00067 0.00067 2.11600 A36 2.12808 0.00007 0.00000 -0.00095 -0.00095 2.12713 A37 2.03970 -0.00007 0.00000 0.00026 0.00026 2.03996 A38 1.20406 -0.00017 0.00000 0.01839 0.01841 1.22248 A39 2.13450 -0.00014 0.00000 -0.00302 -0.00295 2.13155 A40 2.11099 0.00003 0.00000 0.00074 0.00070 2.11169 A41 1.82896 -0.00003 0.00000 -0.02032 -0.02033 1.80862 A42 1.68693 0.00009 0.00000 -0.00040 -0.00042 1.68651 A43 2.03769 0.00011 0.00000 0.00227 0.00224 2.03993 D1 0.56301 -0.00006 0.00000 -0.01073 -0.01076 0.55225 D2 -3.05135 0.00014 0.00000 0.00750 0.00752 -3.04383 D3 -1.09211 0.00005 0.00000 0.00561 0.00562 -1.08649 D4 -2.72780 -0.00007 0.00000 -0.00714 -0.00717 -2.73496 D5 -0.05897 0.00012 0.00000 0.01110 0.01111 -0.04786 D6 1.90027 0.00004 0.00000 0.00921 0.00921 1.90948 D7 0.06971 -0.00021 0.00000 -0.00366 -0.00367 0.06604 D8 2.98230 -0.00007 0.00000 -0.00045 -0.00045 2.98185 D9 -2.92098 -0.00020 0.00000 -0.00722 -0.00723 -2.92821 D10 -0.00838 -0.00006 0.00000 -0.00401 -0.00401 -0.01240 D11 -0.49797 0.00029 0.00000 0.02524 0.02526 -0.47271 D12 -1.21144 0.00028 0.00000 0.01374 0.01381 -1.19762 D13 2.77558 0.00026 0.00000 0.03518 0.03520 2.81077 D14 3.10596 0.00002 0.00000 0.00697 0.00696 3.11292 D15 2.39250 0.00002 0.00000 -0.00453 -0.00449 2.38801 D16 0.09632 -0.00001 0.00000 0.01691 0.01690 0.11322 D17 1.26549 0.00000 0.00000 0.01120 0.01117 1.27666 D18 0.55202 -0.00001 0.00000 -0.00030 -0.00027 0.55175 D19 -1.74415 -0.00003 0.00000 0.02114 0.02111 -1.72304 D20 0.80623 0.00007 0.00000 0.00151 0.00153 0.80776 D21 2.81550 0.00003 0.00000 -0.00155 -0.00154 2.81396 D22 -1.27771 -0.00012 0.00000 -0.00182 -0.00182 -1.27953 D23 0.73156 -0.00015 0.00000 -0.00488 -0.00490 0.72667 D24 2.95820 0.00008 0.00000 0.00125 0.00126 2.95946 D25 -1.31571 0.00005 0.00000 -0.00181 -0.00181 -1.31753 D26 -0.14539 -0.00004 0.00000 -0.02347 -0.02344 -0.16884 D27 2.94982 0.00004 0.00000 -0.02094 -0.02094 2.92888 D28 2.85972 0.00000 0.00000 -0.03355 -0.03350 2.82622 D29 -0.32825 0.00008 0.00000 -0.03102 -0.03100 -0.35925 D30 1.76910 -0.00018 0.00000 -0.00987 -0.00985 1.75924 D31 -1.06943 -0.00004 0.00000 -0.00793 -0.00794 -1.07737 D32 -2.49789 -0.00018 0.00000 -0.00289 -0.00293 -2.50082 D33 0.94677 -0.00004 0.00000 -0.00095 -0.00102 0.94575 D34 1.37663 -0.00001 0.00000 -0.00004 -0.00008 1.37655 D35 3.02826 -0.00010 0.00000 -0.01293 -0.01294 3.01532 D36 -0.10845 -0.00001 0.00000 -0.01090 -0.01091 -0.11936 D37 -1.61965 -0.00004 0.00000 0.01071 0.01066 -1.60899 D38 0.03198 -0.00012 0.00000 -0.00217 -0.00219 0.02979 D39 -3.10473 -0.00003 0.00000 -0.00015 -0.00016 -3.10489 D40 -0.26230 0.00006 0.00000 0.00019 0.00017 -0.26213 D41 1.38933 -0.00002 0.00000 -0.01269 -0.01268 1.37665 D42 -1.74738 0.00007 0.00000 -0.01067 -0.01066 -1.75804 D43 0.75846 -0.00008 0.00000 0.01014 0.01014 0.76860 D44 -2.99744 0.00015 0.00000 0.00708 0.00706 -2.99038 D45 -2.33977 -0.00015 0.00000 0.00791 0.00792 -2.33185 D46 0.18751 0.00008 0.00000 0.00484 0.00484 0.19235 D47 2.21491 -0.00001 0.00000 0.00450 0.00449 2.21940 D48 3.10918 -0.00003 0.00000 -0.00247 -0.00246 3.10673 D49 -0.04585 -0.00004 0.00000 -0.00378 -0.00377 -0.04962 D50 -0.08149 0.00005 0.00000 0.00007 0.00006 -0.08142 D51 3.04667 0.00003 0.00000 -0.00124 -0.00125 3.04542 D52 0.81849 0.00003 0.00000 -0.00445 -0.00446 0.81403 D53 -2.33654 0.00002 0.00000 -0.00576 -0.00577 -2.34231 D54 -0.73383 0.00019 0.00000 0.00478 0.00478 -0.72905 D55 2.63315 0.00007 0.00000 0.00160 0.00159 2.63474 D56 3.03972 -0.00012 0.00000 0.00666 0.00667 3.04638 D57 0.12351 -0.00024 0.00000 0.00348 0.00348 0.12699 D58 1.19918 0.00028 0.00000 0.01137 0.01139 1.21057 D59 -1.71703 0.00015 0.00000 0.00819 0.00820 -1.70883 D60 -1.57585 -0.00029 0.00000 -0.00402 -0.00398 -1.57983 D61 -1.25735 -0.00014 0.00000 -0.00193 -0.00192 -1.25926 D62 2.59644 0.00005 0.00000 -0.00006 -0.00004 2.59639 D63 2.91494 0.00021 0.00000 0.00203 0.00202 2.91696 D64 0.52637 0.00010 0.00000 0.00063 0.00059 0.52696 D65 -1.26721 0.00018 0.00000 0.00901 0.00897 -1.25824 D66 0.66997 0.00013 0.00000 -0.00109 -0.00111 0.66886 D67 -1.12361 0.00021 0.00000 0.00729 0.00726 -1.11634 D68 0.24391 -0.00006 0.00000 -0.00166 -0.00167 0.24224 D69 -1.54967 0.00002 0.00000 0.00672 0.00671 -1.54296 D70 -0.19715 0.00004 0.00000 0.00155 0.00158 -0.19557 D71 1.48818 0.00004 0.00000 -0.00398 -0.00397 1.48422 D72 -0.37144 -0.00007 0.00000 0.00340 0.00333 -0.36811 D73 -2.45498 0.00010 0.00000 -0.00089 -0.00079 -2.45578 D74 1.73438 -0.00005 0.00000 0.00265 0.00265 1.73703 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.081843 0.001800 NO RMS Displacement 0.013929 0.001200 NO Predicted change in Energy=-3.175523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050741 0.119204 0.082364 2 6 0 0.247700 -0.363612 0.397336 3 6 0 1.218543 0.538922 1.019585 4 6 0 1.008936 1.975338 0.703583 5 6 0 -0.000079 2.210419 -0.359762 6 6 0 -1.204086 1.439118 -0.264530 7 1 0 -1.876187 -0.580968 -0.013496 8 1 0 0.383326 -1.425316 0.581685 9 1 0 -0.073372 3.231945 -0.718594 10 1 0 -2.139065 1.826690 -0.653270 11 8 0 0.742399 1.471595 -1.834473 12 16 0 1.350238 0.016169 -1.740895 13 8 0 2.776543 -0.023545 -1.325903 14 6 0 1.601893 3.012176 1.316699 15 1 0 1.415921 4.033540 1.001429 16 1 0 2.275811 2.872706 2.155076 17 6 0 2.297256 0.059977 1.671669 18 1 0 3.084195 0.708671 2.038062 19 1 0 2.416933 -1.003450 1.847284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420657 0.000000 3 C 2.490822 1.464341 0.000000 4 C 2.841375 2.478700 1.485626 0.000000 5 C 2.381710 2.694480 2.486270 1.484613 0.000000 6 C 1.373325 2.407401 2.885902 2.474316 1.433041 7 H 1.086642 2.174149 3.449458 3.920821 3.381053 8 H 2.165966 1.086091 2.178892 3.459869 3.775167 9 H 3.359455 3.778414 3.455818 2.184727 1.085195 10 H 2.154325 3.405561 3.966147 3.431188 2.192865 11 O 2.952723 2.931498 3.040105 2.601254 1.808841 12 S 3.016552 2.435540 2.812625 3.151238 2.923288 13 O 4.080649 3.079000 2.871419 3.352429 3.692378 14 C 4.114527 3.751668 2.520362 1.342588 2.453497 15 H 4.717110 4.589620 3.500235 2.119090 2.679864 16 H 4.789974 4.204359 2.802446 2.125341 3.455822 17 C 3.706545 2.450312 1.348415 2.503112 3.745511 18 H 4.611932 3.447822 2.132315 2.773442 4.185397 19 H 4.049698 2.686506 2.121352 3.487648 4.587151 6 7 8 9 10 6 C 0.000000 7 H 2.143708 0.000000 8 H 3.382445 2.484465 0.000000 9 H 2.167698 4.276167 4.856889 0.000000 10 H 1.084213 2.505041 4.296872 2.499219 0.000000 11 O 2.500916 3.792883 3.789306 2.238191 3.134353 12 S 3.275516 3.708139 2.899512 3.662373 4.078744 13 O 4.371647 4.866316 3.366205 4.369102 5.295187 14 C 3.584455 5.174663 4.660095 2.645227 4.391005 15 H 3.898476 5.758622 5.571494 2.412266 4.499571 16 H 4.474299 5.819764 4.952781 3.729033 5.335924 17 C 4.232055 4.546231 2.656555 4.625430 5.311079 18 H 4.921873 5.520639 3.737596 4.892472 5.981277 19 H 4.851564 4.698071 2.432132 5.542916 5.917734 11 12 13 14 15 11 O 0.000000 12 S 1.580028 0.000000 13 O 2.575233 1.485982 0.000000 14 C 3.611371 4.288154 4.192701 0.000000 15 H 3.880662 4.864558 4.871109 1.084972 0.000000 16 H 4.497884 4.918849 4.555898 1.084663 1.848742 17 C 4.086963 3.541801 3.036795 3.053688 4.124945 18 H 4.589399 4.215054 3.456450 2.832617 3.861670 19 H 4.741861 3.879754 3.340456 4.131715 5.204687 16 17 18 19 16 H 0.000000 17 C 2.854047 0.000000 18 H 2.313055 1.083661 0.000000 19 H 3.890917 1.084454 1.847430 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 -0.107724 -1.471767 1.516186 2 6 0 0.147686 -0.074266 1.511140 3 6 0 -0.726301 0.813143 0.741109 4 6 0 -1.381017 0.166358 -0.425125 5 6 0 -0.855970 -1.189060 -0.727193 6 6 0 -0.658883 -2.051736 0.399996 7 1 0 0.256677 -2.082040 2.338117 8 1 0 0.666907 0.368256 2.356230 9 1 0 -1.204678 -1.630574 -1.655156 10 1 0 -0.740509 -3.127429 0.291654 11 8 0 0.861135 -0.891904 -1.212118 12 16 0 1.765235 0.034803 -0.306411 13 8 0 1.695617 1.478741 -0.650415 14 6 0 -2.390003 0.679054 -1.147366 15 1 0 -2.790807 0.152489 -2.007163 16 1 0 -2.851311 1.627566 -0.894358 17 6 0 -0.771824 2.137058 0.992898 18 1 0 -1.322505 2.825047 0.362229 19 1 0 -0.247321 2.562436 1.841421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694603 1.1166577 0.9325534 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.2963943217 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.96D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.001635 -0.002411 0.008730 Ang= -1.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=245585297. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.173049130 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0066 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 0.000040156 -0.000016359 -0.000061660 2 6 -0.000059011 0.000138588 0.000065559 3 6 0.000105024 -0.000109896 -0.000187851 4 6 -0.000006163 0.000053170 0.000069927 5 6 0.000043986 0.000003689 -0.000053120 6 6 -0.000024509 -0.000016275 -0.000043825 7 1 -0.000005499 0.000004071 0.000005382 8 1 0.000060722 0.000000713 -0.000085399 9 1 -0.000015364 -0.000004710 -0.000016980 10 1 0.000000961 0.000000112 -0.000006048 11 8 -0.000083255 0.000003337 0.000174994 12 16 -0.000049068 -0.000105375 0.000035877 13 8 -0.000009467 0.000056139 0.000093269 14 6 0.000026620 0.000011870 -0.000029344 15 1 -0.000014950 0.000007695 0.000013347 16 1 0.000010285 0.000017176 -0.000009834 17 6 -0.000020755 -0.000024530 0.000048875 18 1 0.000021258 -0.000014013 -0.000022588 19 1 -0.000020971 -0.000005402 0.000009419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187851 RMS 0.000057754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115586 RMS 0.000024789 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 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 --- -0.01518 0.00155 0.00426 0.00835 0.01087 Eigenvalues --- 0.01222 0.01525 0.01638 0.01752 0.02003 Eigenvalues --- 0.02105 0.02153 0.02309 0.02596 0.02783 Eigenvalues --- 0.03216 0.04082 0.04191 0.04663 0.04943 Eigenvalues --- 0.05501 0.06444 0.07305 0.08243 0.09547 Eigenvalues --- 0.10766 0.10951 0.11479 0.11824 0.12277 Eigenvalues --- 0.12744 0.13196 0.14864 0.21055 0.23848 Eigenvalues --- 0.28025 0.31262 0.34918 0.35108 0.35214 Eigenvalues --- 0.35660 0.36041 0.36436 0.36717 0.37123 Eigenvalues --- 0.41542 0.47307 0.47777 0.49521 0.52153 Eigenvalues --- 0.68474 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 -0.57075 -0.29159 0.23940 0.21410 -0.20700 D55 D4 R11 D1 D53 1 -0.19464 0.16459 -0.16270 0.15258 -0.15012 RFO step: Lambda0=1.767836645D-07 Lambda=-1.12802039D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078181 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68465 -0.00001 0.00000 -0.00015 -0.00015 2.68451 R2 2.59521 -0.00001 0.00000 0.00024 0.00024 2.59545 R3 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R4 2.76720 -0.00003 0.00000 0.00002 0.00002 2.76722 R5 2.05241 -0.00001 0.00000 -0.00001 -0.00001 2.05240 R6 4.60250 -0.00012 0.00000 -0.00001 -0.00001 4.60249 R7 2.80743 0.00009 0.00000 0.00014 0.00014 2.80757 R8 5.74497 -0.00005 0.00000 -0.00020 -0.00020 5.74477 R9 2.54813 0.00003 0.00000 0.00007 0.00007 2.54820 R10 2.80551 0.00005 0.00000 0.00008 0.00008 2.80559 R11 4.91566 -0.00003 0.00000 -0.00012 -0.00012 4.91554 R12 2.53712 0.00003 0.00000 0.00003 0.00003 2.53715 R13 2.70806 0.00001 0.00000 -0.00020 -0.00020 2.70786 R14 2.05072 0.00000 0.00000 0.00000 0.00000 2.05073 R15 3.41821 -0.00009 0.00000 0.00060 0.00060 3.41881 R16 2.04887 0.00000 0.00000 0.00000 0.00000 2.04886 R17 2.98582 0.00001 0.00000 -0.00023 -0.00023 2.98559 R18 2.80810 0.00002 0.00000 -0.00003 -0.00003 2.80807 R19 5.73871 -0.00005 0.00000 -0.00061 -0.00061 5.73810 R20 2.05030 0.00001 0.00000 0.00001 0.00001 2.05031 R21 2.04972 0.00000 0.00000 0.00001 0.00001 2.04972 R22 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 R23 2.04932 0.00000 0.00000 0.00001 0.00001 2.04933 A1 2.07681 0.00001 0.00000 -0.00001 -0.00001 2.07680 A2 2.08847 0.00000 0.00000 0.00004 0.00004 2.08850 A3 2.10852 -0.00001 0.00000 -0.00001 -0.00001 2.10851 A4 2.08369 0.00005 0.00000 0.00044 0.00043 2.08412 A5 2.07600 0.00001 0.00000 0.00027 0.00027 2.07627 A6 1.73767 -0.00002 0.00000 -0.00014 -0.00014 1.73753 A7 2.03486 -0.00003 0.00000 -0.00015 -0.00015 2.03471 A8 1.54762 0.00002 0.00000 -0.00030 -0.00030 1.54732 A9 1.81823 -0.00004 0.00000 -0.00081 -0.00081 1.81743 A10 1.99544 -0.00002 0.00000 0.00000 0.00000 1.99545 A11 1.25173 -0.00003 0.00000 -0.00014 -0.00014 1.25159 A12 2.11409 0.00001 0.00000 -0.00022 -0.00022 2.11387 A13 2.16417 0.00001 0.00000 0.00033 0.00033 2.16450 A14 2.32989 0.00003 0.00000 0.00090 0.00089 2.33078 A15 1.98378 -0.00003 0.00000 -0.00009 -0.00009 1.98368 A16 2.19844 0.00004 0.00000 0.00029 0.00029 2.19873 A17 2.10014 -0.00001 0.00000 -0.00017 -0.00017 2.09997 A18 2.26579 0.00000 0.00000 -0.00074 -0.00074 2.26505 A19 2.02439 0.00003 0.00000 0.00075 0.00075 2.02514 A20 2.01727 0.00000 0.00000 0.00027 0.00027 2.01754 A21 2.06222 -0.00001 0.00000 -0.00007 -0.00007 2.06214 A22 1.75098 -0.00004 0.00000 -0.00073 -0.00073 1.75025 A23 1.71391 0.00001 0.00000 -0.00047 -0.00047 1.71345 A24 2.02669 -0.00002 0.00000 -0.00008 -0.00008 2.02661 A25 2.12990 0.00001 0.00000 0.00003 0.00003 2.12992 A26 2.10401 0.00001 0.00000 0.00005 0.00005 2.10406 A27 0.95723 0.00003 0.00000 0.00005 0.00005 0.95728 A28 1.16097 -0.00001 0.00000 -0.00018 -0.00018 1.16079 A29 1.65206 0.00001 0.00000 -0.00023 -0.00023 1.65183 A30 2.07815 0.00003 0.00000 0.00005 0.00005 2.07819 A31 1.59228 -0.00001 0.00000 -0.00016 -0.00016 1.59212 A32 1.75703 -0.00001 0.00000 -0.00021 -0.00022 1.75682 A33 1.99370 -0.00001 0.00000 -0.00015 -0.00015 1.99355 A34 1.69455 0.00001 0.00000 0.00035 0.00035 1.69490 A35 2.11600 -0.00001 0.00000 -0.00007 -0.00007 2.11593 A36 2.12713 0.00002 0.00000 0.00020 0.00020 2.12733 A37 2.03996 -0.00001 0.00000 -0.00012 -0.00012 2.03984 A38 1.22248 -0.00002 0.00000 -0.00065 -0.00065 1.22183 A39 2.13155 0.00000 0.00000 -0.00005 -0.00005 2.13149 A40 2.11169 0.00000 0.00000 -0.00004 -0.00004 2.11165 A41 1.80862 0.00000 0.00000 -0.00037 -0.00037 1.80825 A42 1.68651 0.00001 0.00000 0.00060 0.00060 1.68711 A43 2.03993 0.00000 0.00000 0.00009 0.00009 2.04002 D1 0.55225 -0.00001 0.00000 -0.00056 -0.00056 0.55170 D2 -3.04383 0.00003 0.00000 0.00075 0.00075 -3.04308 D3 -1.08649 -0.00003 0.00000 -0.00021 -0.00021 -1.08670 D4 -2.73496 -0.00001 0.00000 -0.00046 -0.00046 -2.73542 D5 -0.04786 0.00003 0.00000 0.00085 0.00085 -0.04701 D6 1.90948 -0.00003 0.00000 -0.00012 -0.00012 1.90936 D7 0.06604 0.00000 0.00000 -0.00011 -0.00011 0.06593 D8 2.98185 0.00000 0.00000 -0.00016 -0.00016 2.98169 D9 -2.92821 -0.00001 0.00000 -0.00021 -0.00021 -2.92842 D10 -0.01240 -0.00001 0.00000 -0.00026 -0.00026 -0.01266 D11 -0.47271 0.00002 0.00000 0.00032 0.00032 -0.47240 D12 -1.19762 0.00003 0.00000 0.00043 0.00043 -1.19719 D13 2.81077 0.00000 0.00000 -0.00053 -0.00053 2.81025 D14 3.11292 -0.00003 0.00000 -0.00106 -0.00106 3.11186 D15 2.38801 -0.00002 0.00000 -0.00094 -0.00094 2.38707 D16 0.11322 -0.00005 0.00000 -0.00190 -0.00190 0.11132 D17 1.27666 0.00001 0.00000 0.00001 0.00001 1.27668 D18 0.55175 0.00002 0.00000 0.00013 0.00013 0.55188 D19 -1.72304 -0.00001 0.00000 -0.00083 -0.00083 -1.72386 D20 0.80776 0.00002 0.00000 -0.00032 -0.00032 0.80745 D21 2.81396 0.00001 0.00000 -0.00053 -0.00053 2.81344 D22 -1.27953 -0.00003 0.00000 -0.00070 -0.00070 -1.28023 D23 0.72667 -0.00004 0.00000 -0.00091 -0.00091 0.72576 D24 2.95946 0.00001 0.00000 -0.00038 -0.00038 2.95908 D25 -1.31753 0.00000 0.00000 -0.00059 -0.00059 -1.31812 D26 -0.16884 -0.00001 0.00000 0.00053 0.00053 -0.16831 D27 2.92888 0.00001 0.00000 0.00120 0.00120 2.93008 D28 2.82622 0.00001 0.00000 0.00134 0.00134 2.82756 D29 -0.35925 0.00003 0.00000 0.00202 0.00202 -0.35723 D30 1.75924 0.00000 0.00000 -0.00003 -0.00003 1.75921 D31 -1.07737 -0.00001 0.00000 -0.00067 -0.00067 -1.07803 D32 -2.50082 -0.00001 0.00000 -0.00038 -0.00038 -2.50120 D33 0.94575 -0.00002 0.00000 -0.00102 -0.00102 0.94474 D34 1.37655 0.00000 0.00000 0.00106 0.00106 1.37761 D35 3.01532 -0.00001 0.00000 0.00023 0.00023 3.01556 D36 -0.11936 0.00000 0.00000 0.00071 0.00071 -0.11865 D37 -1.60899 -0.00002 0.00000 0.00017 0.00017 -1.60882 D38 0.02979 -0.00003 0.00000 -0.00066 -0.00066 0.02913 D39 -3.10489 -0.00002 0.00000 -0.00018 -0.00018 -3.10508 D40 -0.26213 0.00002 0.00000 0.00090 0.00090 -0.26124 D41 1.37665 0.00000 0.00000 0.00007 0.00007 1.37672 D42 -1.75804 0.00001 0.00000 0.00055 0.00055 -1.75749 D43 0.76860 -0.00001 0.00000 -0.00102 -0.00102 0.76758 D44 -2.99038 0.00001 0.00000 0.00038 0.00038 -2.99000 D45 -2.33185 -0.00003 0.00000 -0.00167 -0.00167 -2.33352 D46 0.19235 -0.00001 0.00000 -0.00026 -0.00026 0.19209 D47 2.21940 0.00003 0.00000 -0.00116 -0.00116 2.21823 D48 3.10673 0.00001 0.00000 0.00017 0.00017 3.10690 D49 -0.04962 0.00001 0.00000 0.00009 0.00009 -0.04953 D50 -0.08142 0.00003 0.00000 0.00089 0.00089 -0.08054 D51 3.04542 0.00002 0.00000 0.00081 0.00081 3.04623 D52 0.81403 0.00000 0.00000 0.00107 0.00107 0.81510 D53 -2.34231 -0.00001 0.00000 0.00099 0.00099 -2.34132 D54 -0.72905 0.00001 0.00000 0.00082 0.00082 -0.72823 D55 2.63474 0.00001 0.00000 0.00088 0.00088 2.63561 D56 3.04638 -0.00001 0.00000 -0.00075 -0.00075 3.04563 D57 0.12699 -0.00001 0.00000 -0.00070 -0.00070 0.12628 D58 1.21057 0.00000 0.00000 0.00026 0.00026 1.21083 D59 -1.70883 0.00000 0.00000 0.00032 0.00031 -1.70851 D60 -1.57983 -0.00001 0.00000 -0.00029 -0.00029 -1.58012 D61 -1.25926 -0.00001 0.00000 -0.00098 -0.00098 -1.26024 D62 2.59639 0.00002 0.00000 0.00013 0.00013 2.59652 D63 2.91696 0.00001 0.00000 -0.00056 -0.00056 2.91640 D64 0.52696 0.00001 0.00000 0.00019 0.00019 0.52715 D65 -1.25824 0.00002 0.00000 0.00052 0.00052 -1.25772 D66 0.66886 0.00002 0.00000 0.00058 0.00058 0.66944 D67 -1.11634 0.00003 0.00000 0.00091 0.00091 -1.11543 D68 0.24224 0.00000 0.00000 0.00076 0.00076 0.24300 D69 -1.54296 0.00002 0.00000 0.00109 0.00109 -1.54187 D70 -0.19557 0.00003 0.00000 0.00075 0.00075 -0.19482 D71 1.48422 0.00001 0.00000 0.00043 0.00043 1.48464 D72 -0.36811 -0.00003 0.00000 -0.00103 -0.00103 -0.36914 D73 -2.45578 -0.00003 0.00000 -0.00103 -0.00103 -2.45681 D74 1.73703 -0.00003 0.00000 -0.00124 -0.00124 1.73579 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003997 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-4.756225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050797 0.118854 0.082089 2 6 0 0.247615 -0.363578 0.397423 3 6 0 1.218574 0.538855 1.019660 4 6 0 1.008988 1.975386 0.703820 5 6 0 -0.000697 2.210534 -0.358929 6 6 0 -1.204453 1.438931 -0.264549 7 1 0 -1.876011 -0.581534 -0.014196 8 1 0 0.383942 -1.425337 0.580898 9 1 0 -0.074067 3.231905 -0.718194 10 1 0 -2.139349 1.826295 -0.653693 11 8 0 0.741635 1.471700 -1.834097 12 16 0 1.350420 0.016799 -1.740556 13 8 0 2.776540 -0.021771 -1.324877 14 6 0 1.602854 3.012339 1.315892 15 1 0 1.416418 4.033625 1.000618 16 1 0 2.277926 2.873231 2.153403 17 6 0 2.296773 0.059479 1.672352 18 1 0 3.083817 0.707898 2.039007 19 1 0 2.416036 -1.004032 1.847777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420580 0.000000 3 C 2.491081 1.464351 0.000000 4 C 2.841826 2.478774 1.485699 0.000000 5 C 2.381666 2.694397 2.486290 1.484653 0.000000 6 C 1.373453 2.407435 2.886241 2.474842 1.432936 7 H 1.086643 2.174102 3.449722 3.921302 3.381018 8 H 2.166059 1.086085 2.178801 3.459872 3.775020 9 H 3.359395 3.778303 3.455947 2.184942 1.085197 10 H 2.154455 3.405581 3.966517 3.431778 2.192796 11 O 2.952079 2.931208 3.039999 2.601192 1.809158 12 S 3.016337 2.435532 2.812244 3.150812 2.923505 13 O 4.080176 3.078736 2.870264 3.350894 3.691787 14 C 4.115384 3.751943 2.520625 1.342602 2.453425 15 H 4.717656 4.589699 3.500418 2.119065 2.679598 16 H 4.791381 4.205064 2.803019 2.125469 3.455880 17 C 3.706573 2.450198 1.348451 2.503426 3.745865 18 H 4.612107 3.447739 2.132317 2.773836 4.185958 19 H 4.049377 2.686216 2.121366 3.487887 4.587329 6 7 8 9 10 6 C 0.000000 7 H 2.143816 0.000000 8 H 3.382575 2.484658 0.000000 9 H 2.167560 4.276088 4.856677 0.000000 10 H 1.084212 2.505184 4.297014 2.499057 0.000000 11 O 2.500362 3.792081 3.788531 2.238064 3.133554 12 S 3.275428 3.707853 2.898790 3.662143 4.078484 13 O 4.371070 4.865948 3.365487 4.368116 5.294507 14 C 3.585300 5.175670 4.660358 2.645331 4.392043 15 H 3.898980 5.759308 5.571574 2.412181 4.500281 16 H 4.475564 5.821433 4.953548 3.729154 5.337432 17 C 4.232381 4.546148 2.656100 4.626000 5.311431 18 H 4.922402 5.520704 3.737124 4.893363 5.981882 19 H 4.851590 4.697564 2.431437 5.543282 5.917739 11 12 13 14 15 11 O 0.000000 12 S 1.579907 0.000000 13 O 2.574995 1.485966 0.000000 14 C 3.610775 4.287057 4.190111 0.000000 15 H 3.880000 4.863464 4.868686 1.084979 0.000000 16 H 4.497181 4.917560 4.552812 1.084665 1.848682 17 C 4.087543 3.541941 3.036472 3.054173 4.125541 18 H 4.590223 4.215137 3.455800 2.833125 3.862503 19 H 4.742264 3.879919 3.340739 4.132240 5.205276 16 17 18 19 16 H 0.000000 17 C 2.854640 0.000000 18 H 2.313270 1.083661 0.000000 19 H 3.891741 1.084460 1.847486 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 -0.104504 -1.472361 1.516004 2 6 0 0.148207 -0.074447 1.511184 3 6 0 -0.727175 0.811920 0.741518 4 6 0 -1.381229 0.164465 -0.424809 5 6 0 -0.854723 -1.190455 -0.726769 6 6 0 -0.655255 -2.053127 0.399869 7 1 0 0.261457 -2.082171 2.337585 8 1 0 0.667679 0.368989 2.355633 9 1 0 -1.202446 -1.632467 -1.654868 10 1 0 -0.734764 -3.128943 0.291184 11 8 0 0.862192 -0.890797 -1.212009 12 16 0 1.764830 0.037798 -0.306989 13 8 0 1.691659 1.481528 -0.651063 14 6 0 -2.390217 0.676175 -1.147771 15 1 0 -2.790337 0.148807 -2.007403 16 1 0 -2.852328 1.624534 -0.895643 17 6 0 -0.775025 2.135563 0.994497 18 1 0 -1.326883 2.823111 0.364376 19 1 0 -0.250940 2.561119 1.843196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2690647 1.1170175 0.9328055 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.3179571739 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.95D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 -0.000127 -0.000799 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=245585297. 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(RB3LYP) = -858.173049825 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0066 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 0.000027781 0.000058527 -0.000039689 2 6 -0.000014830 0.000105469 0.000016107 3 6 0.000055535 -0.000098148 -0.000093943 4 6 -0.000035209 0.000031755 0.000031694 5 6 0.000027873 0.000012868 -0.000094718 6 6 -0.000000654 -0.000089858 0.000065952 7 1 0.000001837 0.000000130 -0.000006623 8 1 0.000019475 0.000000446 -0.000043488 9 1 -0.000008318 0.000008059 0.000028395 10 1 0.000004246 -0.000001401 -0.000003893 11 8 -0.000025913 -0.000022957 0.000069818 12 16 -0.000046186 -0.000043749 0.000022642 13 8 0.000022945 0.000018143 0.000066810 14 6 0.000017543 0.000002745 -0.000012558 15 1 -0.000010011 0.000000994 0.000007503 16 1 0.000004185 0.000004451 -0.000009238 17 6 -0.000042086 0.000028321 -0.000009768 18 1 0.000020892 -0.000019067 -0.000007794 19 1 -0.000019104 0.000003269 0.000012793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105469 RMS 0.000039421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080654 RMS 0.000015188 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 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 --- -0.01080 0.00174 0.00331 0.00794 0.00924 Eigenvalues --- 0.01237 0.01493 0.01645 0.01745 0.02001 Eigenvalues --- 0.02106 0.02178 0.02244 0.02440 0.02700 Eigenvalues --- 0.02802 0.04036 0.04218 0.04668 0.05037 Eigenvalues --- 0.05552 0.06305 0.07317 0.08239 0.09368 Eigenvalues --- 0.10772 0.10954 0.11475 0.11821 0.12273 Eigenvalues --- 0.12717 0.13138 0.14849 0.21034 0.23816 Eigenvalues --- 0.27883 0.31227 0.34917 0.35108 0.35214 Eigenvalues --- 0.35660 0.36041 0.36435 0.36717 0.37119 Eigenvalues --- 0.41541 0.47307 0.47770 0.49500 0.52151 Eigenvalues --- 0.68454 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D54 D55 1 -0.59698 -0.24484 0.22480 -0.19631 -0.18806 D45 D4 R11 D1 D15 1 0.18474 0.18192 -0.16701 0.15764 0.15637 RFO step: Lambda0=1.184783498D-07 Lambda=-1.08320904D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181152 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68451 -0.00003 0.00000 -0.00045 -0.00045 2.68406 R2 2.59545 -0.00008 0.00000 -0.00044 -0.00044 2.59500 R3 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R4 2.76722 -0.00004 0.00000 -0.00034 -0.00034 2.76688 R5 2.05240 -0.00001 0.00000 -0.00003 -0.00003 2.05237 R6 4.60249 -0.00006 0.00000 0.00016 0.00016 4.60265 R7 2.80757 0.00003 0.00000 -0.00004 -0.00004 2.80753 R8 5.74477 -0.00003 0.00000 -0.00019 -0.00019 5.74457 R9 2.54820 -0.00002 0.00000 -0.00023 -0.00023 2.54797 R10 2.80559 0.00000 0.00000 -0.00035 -0.00035 2.80524 R11 4.91554 -0.00001 0.00000 -0.00024 -0.00024 4.91530 R12 2.53715 0.00001 0.00000 0.00005 0.00005 2.53720 R13 2.70786 0.00001 0.00000 -0.00025 -0.00024 2.70761 R14 2.05073 0.00000 0.00000 -0.00003 -0.00003 2.05070 R15 3.41881 -0.00002 0.00000 0.00217 0.00217 3.42098 R16 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R17 2.98559 0.00000 0.00000 -0.00033 -0.00033 2.98526 R18 2.80807 0.00003 0.00000 0.00021 0.00021 2.80828 R19 5.73810 -0.00004 0.00000 -0.00168 -0.00168 5.73642 R20 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R21 2.04972 0.00000 0.00000 -0.00003 -0.00003 2.04969 R22 2.04782 0.00000 0.00000 0.00001 0.00001 2.04783 R23 2.04933 0.00000 0.00000 0.00003 0.00003 2.04936 A1 2.07680 0.00002 0.00000 0.00005 0.00005 2.07684 A2 2.08850 -0.00001 0.00000 -0.00002 -0.00002 2.08848 A3 2.10851 -0.00001 0.00000 0.00000 0.00000 2.10851 A4 2.08412 0.00002 0.00000 0.00024 0.00024 2.08436 A5 2.07627 0.00000 0.00000 0.00016 0.00016 2.07643 A6 1.73753 0.00000 0.00000 0.00035 0.00035 1.73788 A7 2.03471 -0.00001 0.00000 0.00021 0.00020 2.03492 A8 1.54732 0.00002 0.00000 -0.00056 -0.00056 1.54676 A9 1.81743 -0.00002 0.00000 -0.00116 -0.00116 1.81627 A10 1.99545 -0.00001 0.00000 0.00014 0.00014 1.99559 A11 1.25159 -0.00002 0.00000 -0.00019 -0.00019 1.25140 A12 2.11387 0.00001 0.00000 -0.00056 -0.00056 2.11331 A13 2.16450 0.00001 0.00000 0.00061 0.00061 2.16510 A14 2.33078 0.00002 0.00000 0.00171 0.00171 2.33249 A15 1.98368 -0.00001 0.00000 0.00005 0.00005 1.98374 A16 2.19873 0.00002 0.00000 0.00030 0.00030 2.19903 A17 2.09997 0.00000 0.00000 -0.00030 -0.00029 2.09968 A18 2.26505 0.00000 0.00000 -0.00179 -0.00179 2.26326 A19 2.02514 -0.00001 0.00000 0.00038 0.00037 2.02552 A20 2.01754 -0.00001 0.00000 -0.00012 -0.00012 2.01742 A21 2.06214 0.00001 0.00000 0.00022 0.00022 2.06236 A22 1.75025 -0.00001 0.00000 -0.00039 -0.00039 1.74986 A23 1.71345 0.00002 0.00000 0.00056 0.00056 1.71400 A24 2.02661 0.00000 0.00000 0.00017 0.00017 2.02678 A25 2.12992 0.00000 0.00000 -0.00012 -0.00012 2.12980 A26 2.10406 0.00000 0.00000 -0.00032 -0.00032 2.10374 A27 0.95728 0.00001 0.00000 -0.00004 -0.00004 0.95724 A28 1.16079 -0.00001 0.00000 -0.00040 -0.00040 1.16040 A29 1.65183 0.00000 0.00000 -0.00061 -0.00061 1.65122 A30 2.07819 0.00001 0.00000 -0.00006 -0.00006 2.07814 A31 1.59212 -0.00001 0.00000 -0.00028 -0.00028 1.59183 A32 1.75682 -0.00001 0.00000 -0.00065 -0.00065 1.75616 A33 1.99355 0.00001 0.00000 0.00009 0.00009 1.99364 A34 1.69490 0.00000 0.00000 0.00067 0.00067 1.69557 A35 2.11593 0.00000 0.00000 -0.00009 -0.00009 2.11584 A36 2.12733 0.00001 0.00000 0.00019 0.00019 2.12752 A37 2.03984 0.00000 0.00000 -0.00011 -0.00011 2.03973 A38 1.22183 0.00000 0.00000 -0.00106 -0.00106 1.22077 A39 2.13149 0.00002 0.00000 0.00101 0.00101 2.13250 A40 2.11165 -0.00001 0.00000 -0.00066 -0.00066 2.11099 A41 1.80825 0.00000 0.00000 -0.00036 -0.00036 1.80789 A42 1.68711 0.00000 0.00000 0.00190 0.00190 1.68901 A43 2.04002 -0.00001 0.00000 -0.00035 -0.00035 2.03968 D1 0.55170 0.00000 0.00000 -0.00122 -0.00122 0.55047 D2 -3.04308 0.00001 0.00000 0.00028 0.00028 -3.04280 D3 -1.08670 -0.00002 0.00000 -0.00082 -0.00082 -1.08752 D4 -2.73542 0.00000 0.00000 -0.00100 -0.00100 -2.73642 D5 -0.04701 0.00001 0.00000 0.00051 0.00051 -0.04650 D6 1.90936 -0.00002 0.00000 -0.00059 -0.00059 1.90877 D7 0.06593 0.00001 0.00000 0.00115 0.00115 0.06708 D8 2.98169 0.00000 0.00000 -0.00020 -0.00020 2.98149 D9 -2.92842 0.00001 0.00000 0.00092 0.00092 -2.92750 D10 -0.01266 0.00000 0.00000 -0.00043 -0.00043 -0.01309 D11 -0.47240 0.00000 0.00000 -0.00025 -0.00025 -0.47265 D12 -1.19719 0.00000 0.00000 0.00014 0.00014 -1.19705 D13 2.81025 -0.00001 0.00000 -0.00173 -0.00173 2.80852 D14 3.11186 -0.00001 0.00000 -0.00171 -0.00171 3.11015 D15 2.38707 -0.00001 0.00000 -0.00132 -0.00132 2.38575 D16 0.11132 -0.00002 0.00000 -0.00318 -0.00318 0.10814 D17 1.27668 0.00001 0.00000 -0.00014 -0.00014 1.27653 D18 0.55188 0.00001 0.00000 0.00024 0.00024 0.55213 D19 -1.72386 0.00000 0.00000 -0.00162 -0.00162 -1.72548 D20 0.80745 0.00000 0.00000 -0.00117 -0.00118 0.80627 D21 2.81344 0.00000 0.00000 -0.00121 -0.00121 2.81222 D22 -1.28023 -0.00002 0.00000 -0.00134 -0.00134 -1.28157 D23 0.72576 -0.00001 0.00000 -0.00138 -0.00138 0.72438 D24 2.95908 -0.00001 0.00000 -0.00128 -0.00128 2.95780 D25 -1.31812 0.00000 0.00000 -0.00132 -0.00132 -1.31944 D26 -0.16831 0.00000 0.00000 0.00151 0.00151 -0.16680 D27 2.93008 0.00000 0.00000 0.00312 0.00312 2.93321 D28 2.82756 0.00001 0.00000 0.00293 0.00293 2.83049 D29 -0.35723 0.00002 0.00000 0.00454 0.00454 -0.35269 D30 1.75921 0.00000 0.00000 0.00012 0.00012 1.75933 D31 -1.07803 -0.00001 0.00000 -0.00130 -0.00130 -1.07933 D32 -2.50120 0.00000 0.00000 -0.00066 -0.00066 -2.50186 D33 0.94474 -0.00001 0.00000 -0.00208 -0.00208 0.94266 D34 1.37761 0.00000 0.00000 0.00195 0.00195 1.37956 D35 3.01556 -0.00001 0.00000 0.00054 0.00054 3.01610 D36 -0.11865 -0.00001 0.00000 -0.00001 -0.00001 -0.11866 D37 -1.60882 -0.00001 0.00000 0.00037 0.00037 -1.60844 D38 0.02913 -0.00002 0.00000 -0.00104 -0.00104 0.02810 D39 -3.10508 -0.00002 0.00000 -0.00158 -0.00158 -3.10666 D40 -0.26124 0.00001 0.00000 0.00165 0.00165 -0.25958 D41 1.37672 0.00000 0.00000 0.00024 0.00024 1.37696 D42 -1.75749 0.00000 0.00000 -0.00030 -0.00030 -1.75780 D43 0.76758 0.00000 0.00000 -0.00165 -0.00165 0.76593 D44 -2.99000 -0.00001 0.00000 -0.00086 -0.00086 -2.99085 D45 -2.33352 -0.00001 0.00000 -0.00317 -0.00317 -2.33669 D46 0.19209 -0.00001 0.00000 -0.00238 -0.00238 0.18971 D47 2.21823 0.00001 0.00000 -0.00307 -0.00307 2.21517 D48 3.10690 0.00001 0.00000 0.00039 0.00039 3.10728 D49 -0.04953 0.00001 0.00000 -0.00002 -0.00002 -0.04954 D50 -0.08054 0.00001 0.00000 0.00210 0.00210 -0.07843 D51 3.04623 0.00001 0.00000 0.00170 0.00170 3.04793 D52 0.81510 0.00000 0.00000 0.00287 0.00287 0.81797 D53 -2.34132 0.00000 0.00000 0.00247 0.00246 -2.33886 D54 -0.72823 -0.00001 0.00000 0.00016 0.00016 -0.72807 D55 2.63561 0.00000 0.00000 0.00146 0.00146 2.63708 D56 3.04563 0.00000 0.00000 -0.00054 -0.00054 3.04509 D57 0.12628 0.00001 0.00000 0.00077 0.00077 0.12705 D58 1.21083 -0.00002 0.00000 -0.00103 -0.00103 1.20980 D59 -1.70851 -0.00001 0.00000 0.00027 0.00027 -1.70824 D60 -1.58012 0.00002 0.00000 0.00030 0.00030 -1.57982 D61 -1.26024 0.00001 0.00000 -0.00126 -0.00126 -1.26150 D62 2.59652 0.00001 0.00000 0.00001 0.00001 2.59653 D63 2.91640 0.00000 0.00000 -0.00155 -0.00155 2.91485 D64 0.52715 0.00000 0.00000 0.00027 0.00027 0.52742 D65 -1.25772 0.00001 0.00000 0.00112 0.00112 -1.25661 D66 0.66944 0.00000 0.00000 0.00111 0.00111 0.67055 D67 -1.11543 0.00001 0.00000 0.00195 0.00195 -1.11348 D68 0.24300 0.00000 0.00000 0.00161 0.00161 0.24461 D69 -1.54187 0.00001 0.00000 0.00245 0.00245 -1.53941 D70 -0.19482 0.00001 0.00000 0.00121 0.00121 -0.19361 D71 1.48464 0.00000 0.00000 0.00060 0.00060 1.48524 D72 -0.36914 0.00000 0.00000 -0.00173 -0.00173 -0.37087 D73 -2.45681 -0.00002 0.00000 -0.00283 -0.00283 -2.45964 D74 1.73579 -0.00002 0.00000 -0.00302 -0.00302 1.73277 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008056 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-4.823585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050594 0.118201 0.081630 2 6 0 0.247794 -0.363571 0.397006 3 6 0 1.218364 0.538876 1.019404 4 6 0 1.008787 1.975417 0.703701 5 6 0 -0.002016 2.210800 -0.357672 6 6 0 -1.205088 1.438358 -0.263395 7 1 0 -1.875263 -0.582677 -0.015757 8 1 0 0.385031 -1.425453 0.578995 9 1 0 -0.075994 3.232361 -0.716226 10 1 0 -2.140084 1.825305 -0.652712 11 8 0 0.740683 1.471941 -1.834048 12 16 0 1.351704 0.018185 -1.740252 13 8 0 2.777394 -0.018310 -1.322518 14 6 0 1.604818 3.012471 1.313554 15 1 0 1.417593 4.033654 0.998421 16 1 0 2.282189 2.873738 2.149250 17 6 0 2.295286 0.058947 1.673539 18 1 0 3.082834 0.706038 2.041471 19 1 0 2.412726 -1.004702 1.849457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420345 0.000000 3 C 2.490895 1.464171 0.000000 4 C 2.842055 2.478718 1.485678 0.000000 5 C 2.381485 2.694314 2.486160 1.484467 0.000000 6 C 1.373217 2.407062 2.885786 2.474864 1.432806 7 H 1.086643 2.173880 3.449633 3.921634 3.380750 8 H 2.165932 1.086070 2.178760 3.459847 3.774849 9 H 3.359228 3.778208 3.455812 2.184686 1.085183 10 H 2.154170 3.405150 3.966111 3.431877 2.192484 11 O 2.951459 2.930811 3.039898 2.601066 1.810304 12 S 3.016669 2.435617 2.811513 3.149803 2.924320 13 O 4.079676 3.078123 2.868036 3.347907 3.691202 14 C 4.116509 3.752231 2.520821 1.342629 2.453078 15 H 4.718393 4.589741 3.500515 2.119038 2.679007 16 H 4.793274 4.205864 2.803543 2.125592 3.455682 17 C 3.705752 2.449547 1.348327 2.503702 3.746183 18 H 4.612131 3.447576 2.132795 2.775360 4.187660 19 H 4.047309 2.684696 2.120878 3.487823 4.587140 6 7 8 9 10 6 C 0.000000 7 H 2.143605 0.000000 8 H 3.382235 2.484539 0.000000 9 H 2.167569 4.275809 4.856478 0.000000 10 H 1.084211 2.504839 4.296596 2.498861 0.000000 11 O 2.500821 3.790886 3.787369 2.239546 3.133567 12 S 3.276459 3.707861 2.897837 3.663042 4.079339 13 O 4.370787 4.865527 3.364403 4.367639 5.294256 14 C 3.586108 5.177173 4.660754 2.644521 4.393160 15 H 3.899512 5.760380 5.571710 2.410993 4.501123 16 H 4.476859 5.823957 4.954589 3.728350 5.339166 17 C 4.231679 4.545205 2.655286 4.626500 5.310741 18 H 4.922903 5.520480 3.736339 4.895447 5.982495 19 H 4.849873 4.695102 2.429538 5.543389 5.915899 11 12 13 14 15 11 O 0.000000 12 S 1.579731 0.000000 13 O 2.575015 1.486078 0.000000 14 C 3.609344 4.284338 4.184428 0.000000 15 H 3.878590 4.860933 4.863561 1.084978 0.000000 16 H 4.495324 4.914084 4.545584 1.084650 1.848605 17 C 4.088583 3.542031 3.035581 3.054446 4.126067 18 H 4.592595 4.215612 3.454619 2.834436 3.864455 19 H 4.743174 3.880474 3.341762 4.132503 5.205726 16 17 18 19 16 H 0.000000 17 C 2.854737 0.000000 18 H 2.313347 1.083666 0.000000 19 H 3.892199 1.084476 1.847307 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 -0.102926 -1.473664 1.515145 2 6 0 0.148667 -0.075786 1.511142 3 6 0 -0.727156 0.810532 0.742266 4 6 0 -1.380717 0.163835 -0.424732 5 6 0 -0.854868 -1.191116 -0.726778 6 6 0 -0.654560 -2.053901 0.399461 7 1 0 0.264373 -2.083815 2.335878 8 1 0 0.669093 0.367464 2.355081 9 1 0 -1.202912 -1.632815 -1.654888 10 1 0 -0.733145 -3.129714 0.290084 11 8 0 0.863038 -0.890301 -1.212071 12 16 0 1.764465 0.039773 -0.307669 13 8 0 1.687745 1.483642 -0.650863 14 6 0 -2.387758 0.676793 -1.149574 15 1 0 -2.787581 0.149349 -2.009296 16 1 0 -2.848836 1.626013 -0.898868 17 6 0 -0.776713 2.133445 0.998063 18 1 0 -1.328867 2.822513 0.369856 19 1 0 -0.253639 2.557088 1.848361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2684394 1.1175994 0.9333696 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.3651889516 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.94D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 -0.000014 -0.000342 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=245585297. 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(RB3LYP) = -858.173049912 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0066 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 0.000019343 -0.000211457 0.000057441 2 6 -0.000018151 -0.000020720 -0.000054619 3 6 -0.000004738 -0.000006650 0.000053173 4 6 0.000077821 0.000071088 -0.000026804 5 6 -0.000091858 -0.000018549 0.000053116 6 6 -0.000008911 0.000249490 -0.000146053 7 1 -0.000001095 -0.000000805 0.000003460 8 1 0.000000383 0.000003274 0.000020182 9 1 -0.000003634 -0.000007796 -0.000031829 10 1 -0.000012887 -0.000001787 0.000008184 11 8 0.000032246 -0.000066286 -0.000036982 12 16 0.000020816 0.000086123 0.000061173 13 8 -0.000074233 -0.000012764 -0.000041591 14 6 -0.000009585 -0.000019541 0.000042362 15 1 0.000008274 -0.000003858 -0.000009600 16 1 -0.000001407 -0.000001470 0.000006780 17 6 0.000063849 -0.000072954 0.000073118 18 1 -0.000021572 0.000030813 -0.000018521 19 1 0.000025339 0.000003849 -0.000012990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249490 RMS 0.000060623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212308 RMS 0.000026369 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 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 --- -0.01556 0.00127 0.00411 0.00838 0.01007 Eigenvalues --- 0.01260 0.01517 0.01641 0.01720 0.01995 Eigenvalues --- 0.02107 0.02151 0.02181 0.02437 0.02642 Eigenvalues --- 0.02798 0.04023 0.04162 0.04673 0.05067 Eigenvalues --- 0.05563 0.06291 0.07317 0.08242 0.09316 Eigenvalues --- 0.10772 0.10953 0.11468 0.11821 0.12270 Eigenvalues --- 0.12681 0.13145 0.14848 0.20999 0.23773 Eigenvalues --- 0.27984 0.31196 0.34916 0.35108 0.35214 Eigenvalues --- 0.35661 0.36041 0.36435 0.36717 0.37117 Eigenvalues --- 0.41538 0.47302 0.47766 0.49476 0.52149 Eigenvalues --- 0.68446 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D54 1 0.55331 0.31807 -0.24443 -0.21328 0.20385 D55 D4 D1 R11 D53 1 0.19833 -0.18436 -0.17035 0.14640 0.14409 RFO step: Lambda0=1.253547187D-07 Lambda=-7.77416386D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059903 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68406 0.00001 0.00000 0.00029 0.00029 2.68435 R2 2.59500 0.00021 0.00000 0.00043 0.00043 2.59543 R3 2.05346 0.00000 0.00000 -0.00001 -0.00001 2.05345 R4 2.76688 0.00005 0.00000 0.00042 0.00042 2.76730 R5 2.05237 0.00000 0.00000 0.00002 0.00002 2.05240 R6 4.60265 -0.00002 0.00000 -0.00300 -0.00300 4.59965 R7 2.80753 0.00005 0.00000 0.00020 0.00020 2.80773 R8 5.74457 0.00002 0.00000 0.00013 0.00013 5.74471 R9 2.54797 0.00007 0.00000 0.00014 0.00014 2.54811 R10 2.80524 0.00008 0.00000 0.00035 0.00035 2.80558 R11 4.91530 0.00002 0.00000 0.00021 0.00021 4.91551 R12 2.53720 0.00000 0.00000 -0.00005 -0.00005 2.53715 R13 2.70761 -0.00003 0.00000 0.00005 0.00005 2.70766 R14 2.05070 0.00000 0.00000 0.00002 0.00002 2.05072 R15 3.42098 0.00001 0.00000 -0.00062 -0.00062 3.42036 R16 2.04886 0.00001 0.00000 0.00000 0.00000 2.04886 R17 2.98526 -0.00006 0.00000 0.00001 0.00001 2.98527 R18 2.80828 -0.00007 0.00000 -0.00022 -0.00022 2.80806 R19 5.73642 0.00001 0.00000 0.00203 0.00203 5.73845 R20 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R21 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R22 2.04783 0.00000 0.00000 -0.00001 -0.00001 2.04782 R23 2.04936 0.00000 0.00000 -0.00004 -0.00004 2.04932 A1 2.07684 -0.00001 0.00000 -0.00012 -0.00012 2.07672 A2 2.08848 0.00000 0.00000 0.00006 0.00006 2.08854 A3 2.10851 0.00001 0.00000 0.00002 0.00002 2.10853 A4 2.08436 0.00002 0.00000 -0.00015 -0.00015 2.08421 A5 2.07643 -0.00001 0.00000 -0.00016 -0.00016 2.07627 A6 1.73788 -0.00002 0.00000 0.00027 0.00027 1.73815 A7 2.03492 -0.00001 0.00000 -0.00028 -0.00028 2.03463 A8 1.54676 -0.00001 0.00000 0.00084 0.00084 1.54760 A9 1.81627 0.00002 0.00000 0.00024 0.00024 1.81651 A10 1.99559 0.00000 0.00000 -0.00024 -0.00024 1.99535 A11 1.25140 -0.00001 0.00000 -0.00068 -0.00068 1.25072 A12 2.11331 0.00001 0.00000 0.00029 0.00029 2.11360 A13 2.16510 -0.00001 0.00000 -0.00011 -0.00011 2.16499 A14 2.33249 -0.00001 0.00000 0.00022 0.00022 2.33271 A15 1.98374 0.00000 0.00000 -0.00005 -0.00005 1.98369 A16 2.19903 -0.00003 0.00000 -0.00016 -0.00016 2.19887 A17 2.09968 0.00002 0.00000 0.00017 0.00017 2.09985 A18 2.26326 0.00003 0.00000 0.00099 0.00099 2.26425 A19 2.02552 0.00003 0.00000 0.00015 0.00015 2.02567 A20 2.01742 0.00001 0.00000 0.00011 0.00011 2.01753 A21 2.06236 -0.00003 0.00000 -0.00010 -0.00010 2.06226 A22 1.74986 -0.00001 0.00000 -0.00026 -0.00026 1.74960 A23 1.71400 0.00001 0.00000 -0.00023 -0.00023 1.71377 A24 2.02678 -0.00003 0.00000 -0.00022 -0.00022 2.02656 A25 2.12980 0.00000 0.00000 0.00007 0.00007 2.12988 A26 2.10374 0.00003 0.00000 0.00031 0.00031 2.10405 A27 0.95724 0.00003 0.00000 0.00009 0.00009 0.95733 A28 1.16040 -0.00001 0.00000 -0.00016 -0.00016 1.16024 A29 1.65122 0.00000 0.00000 -0.00007 -0.00007 1.65114 A30 2.07814 0.00002 0.00000 -0.00014 -0.00014 2.07799 A31 1.59183 0.00002 0.00000 0.00035 0.00035 1.59218 A32 1.75616 0.00000 0.00000 0.00055 0.00055 1.75671 A33 1.99364 -0.00001 0.00000 -0.00001 -0.00001 1.99363 A34 1.69557 0.00003 0.00000 -0.00051 -0.00051 1.69506 A35 2.11584 0.00000 0.00000 0.00002 0.00002 2.11586 A36 2.12752 0.00000 0.00000 -0.00005 -0.00005 2.12747 A37 2.03973 0.00000 0.00000 0.00003 0.00003 2.03976 A38 1.22077 -0.00003 0.00000 -0.00032 -0.00032 1.22045 A39 2.13250 -0.00003 0.00000 -0.00086 -0.00086 2.13165 A40 2.11099 0.00002 0.00000 0.00051 0.00051 2.11150 A41 1.80789 0.00000 0.00000 0.00043 0.00043 1.80832 A42 1.68901 0.00001 0.00000 -0.00090 -0.00089 1.68812 A43 2.03968 0.00001 0.00000 0.00034 0.00034 2.04002 D1 0.55047 0.00000 0.00000 0.00132 0.00132 0.55179 D2 -3.04280 0.00001 0.00000 -0.00018 -0.00018 -3.04298 D3 -1.08752 0.00001 0.00000 0.00022 0.00022 -1.08730 D4 -2.73642 -0.00001 0.00000 0.00099 0.00099 -2.73543 D5 -0.04650 0.00000 0.00000 -0.00052 -0.00052 -0.04702 D6 1.90877 0.00001 0.00000 -0.00011 -0.00011 1.90866 D7 0.06708 -0.00002 0.00000 -0.00072 -0.00072 0.06636 D8 2.98149 0.00000 0.00000 0.00009 0.00009 2.98158 D9 -2.92750 -0.00001 0.00000 -0.00038 -0.00038 -2.92788 D10 -0.01309 0.00000 0.00000 0.00043 0.00043 -0.01266 D11 -0.47265 0.00001 0.00000 -0.00111 -0.00111 -0.47376 D12 -1.19705 0.00001 0.00000 -0.00069 -0.00069 -1.19774 D13 2.80852 0.00002 0.00000 -0.00062 -0.00062 2.80790 D14 3.11015 0.00000 0.00000 0.00033 0.00033 3.11048 D15 2.38575 0.00000 0.00000 0.00075 0.00075 2.38650 D16 0.10814 0.00001 0.00000 0.00082 0.00082 0.10896 D17 1.27653 -0.00001 0.00000 -0.00034 -0.00034 1.27619 D18 0.55213 -0.00001 0.00000 0.00008 0.00008 0.55221 D19 -1.72548 0.00000 0.00000 0.00015 0.00015 -1.72533 D20 0.80627 0.00002 0.00000 0.00023 0.00023 0.80650 D21 2.81222 0.00001 0.00000 0.00035 0.00035 2.81257 D22 -1.28157 0.00000 0.00000 0.00021 0.00021 -1.28136 D23 0.72438 -0.00001 0.00000 0.00033 0.00033 0.72471 D24 2.95780 0.00001 0.00000 0.00025 0.00025 2.95805 D25 -1.31944 0.00001 0.00000 0.00038 0.00038 -1.31906 D26 -0.16680 0.00000 0.00000 0.00046 0.00046 -0.16634 D27 2.93321 0.00000 0.00000 -0.00057 -0.00057 2.93264 D28 2.83049 -0.00001 0.00000 -0.00002 -0.00002 2.83048 D29 -0.35269 -0.00002 0.00000 -0.00104 -0.00104 -0.35373 D30 1.75933 0.00000 0.00000 0.00051 0.00051 1.75984 D31 -1.07933 0.00000 0.00000 0.00080 0.00080 -1.07853 D32 -2.50186 0.00001 0.00000 0.00032 0.00032 -2.50155 D33 0.94266 0.00001 0.00000 0.00061 0.00061 0.94327 D34 1.37956 0.00000 0.00000 -0.00101 -0.00101 1.37854 D35 3.01610 -0.00001 0.00000 -0.00040 -0.00040 3.01569 D36 -0.11866 0.00001 0.00000 0.00050 0.00050 -0.11815 D37 -1.60844 0.00001 0.00000 -0.00046 -0.00046 -1.60891 D38 0.02810 0.00000 0.00000 0.00014 0.00014 0.02824 D39 -3.10666 0.00002 0.00000 0.00105 0.00105 -3.10561 D40 -0.25958 0.00000 0.00000 -0.00040 -0.00040 -0.25998 D41 1.37696 -0.00001 0.00000 0.00021 0.00021 1.37716 D42 -1.75780 0.00001 0.00000 0.00112 0.00112 -1.75668 D43 0.76593 0.00000 0.00000 0.00021 0.00021 0.76613 D44 -2.99085 0.00002 0.00000 0.00040 0.00040 -2.99046 D45 -2.33669 0.00001 0.00000 0.00118 0.00118 -2.33552 D46 0.18971 0.00002 0.00000 0.00137 0.00137 0.19108 D47 2.21517 -0.00002 0.00000 0.00115 0.00115 2.21632 D48 3.10728 -0.00001 0.00000 0.00008 0.00008 3.10736 D49 -0.04954 -0.00001 0.00000 0.00044 0.00044 -0.04911 D50 -0.07843 -0.00002 0.00000 -0.00101 -0.00101 -0.07945 D51 3.04793 -0.00001 0.00000 -0.00066 -0.00066 3.04727 D52 0.81797 0.00000 0.00000 -0.00117 -0.00117 0.81680 D53 -2.33886 0.00001 0.00000 -0.00081 -0.00081 -2.33967 D54 -0.72807 0.00002 0.00000 -0.00001 -0.00001 -0.72808 D55 2.63708 0.00001 0.00000 -0.00078 -0.00078 2.63630 D56 3.04509 -0.00001 0.00000 -0.00029 -0.00029 3.04480 D57 0.12705 -0.00002 0.00000 -0.00106 -0.00106 0.12599 D58 1.20980 0.00000 0.00000 0.00018 0.00018 1.20997 D59 -1.70824 -0.00001 0.00000 -0.00059 -0.00059 -1.70883 D60 -1.57982 -0.00003 0.00000 -0.00022 -0.00022 -1.58004 D61 -1.26150 -0.00002 0.00000 0.00004 0.00004 -1.26146 D62 2.59653 0.00000 0.00000 0.00003 0.00003 2.59656 D63 2.91485 0.00001 0.00000 0.00029 0.00029 2.91514 D64 0.52742 0.00001 0.00000 0.00009 0.00009 0.52751 D65 -1.25661 -0.00001 0.00000 -0.00067 -0.00067 -1.25728 D66 0.67055 0.00001 0.00000 -0.00010 -0.00010 0.67045 D67 -1.11348 0.00000 0.00000 -0.00086 -0.00086 -1.11434 D68 0.24461 0.00000 0.00000 -0.00018 -0.00018 0.24443 D69 -1.53941 -0.00002 0.00000 -0.00094 -0.00094 -1.54036 D70 -0.19361 0.00000 0.00000 -0.00032 -0.00032 -0.19393 D71 1.48524 0.00003 0.00000 0.00032 0.00032 1.48557 D72 -0.37087 0.00000 0.00000 0.00026 0.00026 -0.37061 D73 -2.45964 0.00004 0.00000 0.00132 0.00132 -2.45832 D74 1.73277 0.00002 0.00000 0.00115 0.00115 1.73392 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002421 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-3.260272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050538 0.118352 0.081566 2 6 0 0.248134 -0.363502 0.396338 3 6 0 1.218626 0.538868 1.019487 4 6 0 1.009141 1.975494 0.703612 5 6 0 -0.001673 2.210796 -0.358025 6 6 0 -1.204974 1.438660 -0.263805 7 1 0 -1.875306 -0.582460 -0.015428 8 1 0 0.385180 -1.425355 0.578712 9 1 0 -0.075409 3.232219 -0.717062 10 1 0 -2.140104 1.825786 -0.652623 11 8 0 0.740436 1.471520 -1.834089 12 16 0 1.350760 0.017492 -1.739909 13 8 0 2.776693 -0.019483 -1.323464 14 6 0 1.604426 3.012455 1.314294 15 1 0 1.417446 4.033693 0.999198 16 1 0 2.281186 2.873533 2.150456 17 6 0 2.295580 0.059057 1.673809 18 1 0 3.082552 0.706986 2.041485 19 1 0 2.414007 -1.004532 1.849296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420498 0.000000 3 C 2.491111 1.464392 0.000000 4 C 2.842217 2.478801 1.485784 0.000000 5 C 2.381529 2.694157 2.486366 1.484651 0.000000 6 C 1.373443 2.407302 2.886226 2.475155 1.432831 7 H 1.086640 2.174049 3.449759 3.921758 3.380851 8 H 2.165980 1.086081 2.178781 3.459870 3.774749 9 H 3.359293 3.778035 3.456048 2.184931 1.085195 10 H 2.154419 3.405434 3.966507 3.432133 2.192694 11 O 2.950998 2.929927 3.039968 2.601177 1.809977 12 S 3.015655 2.434028 2.811327 3.149805 2.923912 13 O 4.079315 3.077285 2.868580 3.348613 3.691278 14 C 4.116343 3.752234 2.520790 1.342603 2.453337 15 H 4.718356 4.589777 3.500534 2.119024 2.679348 16 H 4.792881 4.205785 2.803352 2.125541 3.455885 17 C 3.706111 2.450005 1.348401 2.503785 3.746426 18 H 4.611963 3.447663 2.132360 2.774535 4.187068 19 H 4.048309 2.685705 2.121227 3.488093 4.587604 6 7 8 9 10 6 C 0.000000 7 H 2.143819 0.000000 8 H 3.382456 2.484607 0.000000 9 H 2.167535 4.275943 4.856353 0.000000 10 H 1.084212 2.505151 4.296878 2.499034 0.000000 11 O 2.500298 3.790576 3.786780 2.239065 3.133509 12 S 3.275725 3.706923 2.896576 3.662601 4.079001 13 O 4.370667 4.865079 3.363642 4.367582 5.294331 14 C 3.586078 5.176881 4.660665 2.645099 4.393001 15 H 3.899546 5.760255 5.571677 2.411747 4.501058 16 H 4.476698 5.823346 4.954357 3.728921 5.338805 17 C 4.232202 4.545476 2.655625 4.626749 5.311206 18 H 4.922660 5.520318 3.736629 4.894803 5.982145 19 H 4.850918 4.696120 2.430559 5.543775 5.916944 11 12 13 14 15 11 O 0.000000 12 S 1.579736 0.000000 13 O 2.574912 1.485961 0.000000 14 C 3.610163 4.285126 4.186242 0.000000 15 H 3.879509 4.861792 4.865239 1.084977 0.000000 16 H 4.496237 4.915038 4.547877 1.084652 1.848624 17 C 4.088872 3.542299 3.036657 3.054424 4.126009 18 H 4.592395 4.215856 3.456037 2.833522 3.863407 19 H 4.743311 3.880389 3.341896 4.132533 5.205719 16 17 18 19 16 H 0.000000 17 C 2.854589 0.000000 18 H 2.312571 1.083662 0.000000 19 H 3.892008 1.084454 1.847480 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 -0.100242 -1.472847 1.515665 2 6 0 0.149936 -0.074564 1.510384 3 6 0 -0.728084 0.810301 0.741917 4 6 0 -1.381219 0.162016 -0.424571 5 6 0 -0.853351 -1.192448 -0.726183 6 6 0 -0.651427 -2.054609 0.400276 7 1 0 0.267974 -2.081971 2.336745 8 1 0 0.669811 0.369865 2.354058 9 1 0 -1.200739 -1.635093 -1.654103 10 1 0 -0.729062 -3.130575 0.291719 11 8 0 0.863796 -0.889791 -1.211800 12 16 0 1.764115 0.041652 -0.307695 13 8 0 1.686512 1.485077 -0.652054 14 6 0 -2.390063 0.672790 -1.148400 15 1 0 -2.789596 0.144513 -2.007743 16 1 0 -2.852705 1.621166 -0.897371 17 6 0 -0.779599 2.133355 0.996981 18 1 0 -1.333444 2.820471 0.368132 19 1 0 -0.256239 2.558937 1.846108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2686868 1.1175785 0.9332031 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.3744982320 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.94D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 -0.000170 -0.000655 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=245585297. 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(RB3LYP) = -858.173050221 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0066 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 -0.000002786 0.000051798 -0.000010002 2 6 0.000011732 0.000016208 -0.000014588 3 6 0.000011050 -0.000046092 -0.000013627 4 6 -0.000037422 -0.000010497 0.000018471 5 6 0.000029154 -0.000005488 -0.000042653 6 6 -0.000000802 -0.000059018 0.000041847 7 1 -0.000000949 0.000000729 0.000000635 8 1 -0.000001114 0.000001013 0.000004374 9 1 -0.000000457 0.000001027 0.000008237 10 1 0.000003373 0.000001564 -0.000001823 11 8 0.000006589 0.000012712 0.000011760 12 16 -0.000033173 -0.000009177 -0.000003654 13 8 0.000025777 -0.000005452 0.000017509 14 6 0.000005277 0.000009295 -0.000001267 15 1 0.000000889 0.000000850 -0.000001432 16 1 -0.000000838 0.000001060 0.000002491 17 6 -0.000022494 0.000052152 -0.000036171 18 1 0.000011448 -0.000014799 0.000012234 19 1 -0.000005254 0.000002115 0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059018 RMS 0.000020316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053758 RMS 0.000007576 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01891 0.00129 0.00369 0.00856 0.01057 Eigenvalues --- 0.01280 0.01532 0.01656 0.01710 0.01997 Eigenvalues --- 0.02100 0.02161 0.02247 0.02459 0.02638 Eigenvalues --- 0.02793 0.04033 0.04203 0.04691 0.05100 Eigenvalues --- 0.05655 0.06301 0.07399 0.08253 0.09357 Eigenvalues --- 0.10799 0.10976 0.11498 0.11806 0.12269 Eigenvalues --- 0.12666 0.13150 0.14852 0.21021 0.23796 Eigenvalues --- 0.28503 0.31195 0.34916 0.35108 0.35215 Eigenvalues --- 0.35665 0.36042 0.36436 0.36717 0.37117 Eigenvalues --- 0.41586 0.47363 0.47767 0.49483 0.52147 Eigenvalues --- 0.68466 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D45 D55 1 0.52162 0.38833 -0.22285 -0.20429 0.20150 D4 D1 D54 D15 R11 1 -0.19729 -0.19171 0.19155 -0.14550 0.14078 RFO step: Lambda0=4.513532911D-08 Lambda=-8.46834366D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035838 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68435 0.00000 0.00000 -0.00010 -0.00010 2.68425 R2 2.59543 -0.00005 0.00000 0.00000 0.00000 2.59543 R3 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R4 2.76730 -0.00002 0.00000 -0.00014 -0.00014 2.76716 R5 2.05240 0.00000 0.00000 -0.00001 -0.00001 2.05239 R6 4.59965 -0.00001 0.00000 0.00077 0.00077 4.60041 R7 2.80773 -0.00001 0.00000 -0.00006 -0.00006 2.80767 R8 5.74471 0.00000 0.00000 -0.00046 -0.00046 5.74425 R9 2.54811 -0.00003 0.00000 -0.00004 -0.00004 2.54807 R10 2.80558 -0.00001 0.00000 -0.00014 -0.00014 2.80545 R11 4.91551 0.00000 0.00000 0.00020 0.00020 4.91571 R12 2.53715 0.00001 0.00000 0.00003 0.00003 2.53718 R13 2.70766 0.00001 0.00000 -0.00009 -0.00009 2.70757 R14 2.05072 0.00000 0.00000 -0.00001 -0.00001 2.05071 R15 3.42036 -0.00001 0.00000 0.00084 0.00084 3.42120 R16 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R17 2.98527 0.00000 0.00000 -0.00010 -0.00010 2.98516 R18 2.80806 0.00003 0.00000 0.00006 0.00006 2.80812 R19 5.73845 -0.00001 0.00000 -0.00166 -0.00166 5.73679 R20 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R21 2.04969 0.00000 0.00000 0.00001 0.00001 2.04970 R22 2.04782 0.00000 0.00000 0.00000 0.00000 2.04783 R23 2.04932 0.00000 0.00000 0.00001 0.00001 2.04933 A1 2.07672 0.00000 0.00000 0.00003 0.00003 2.07675 A2 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A3 2.10853 0.00000 0.00000 -0.00003 -0.00003 2.10850 A4 2.08421 0.00000 0.00000 0.00009 0.00009 2.08431 A5 2.07627 0.00000 0.00000 0.00006 0.00006 2.07633 A6 1.73815 0.00000 0.00000 -0.00013 -0.00013 1.73802 A7 2.03463 0.00000 0.00000 0.00009 0.00009 2.03472 A8 1.54760 0.00000 0.00000 -0.00018 -0.00018 1.54741 A9 1.81651 0.00000 0.00000 -0.00024 -0.00024 1.81628 A10 1.99535 0.00000 0.00000 0.00008 0.00008 1.99543 A11 1.25072 0.00000 0.00000 0.00033 0.00033 1.25105 A12 2.11360 0.00001 0.00000 -0.00001 -0.00001 2.11359 A13 2.16499 0.00000 0.00000 -0.00009 -0.00009 2.16490 A14 2.33271 0.00000 0.00000 -0.00077 -0.00077 2.33194 A15 1.98369 0.00000 0.00000 0.00001 0.00001 1.98370 A16 2.19887 0.00000 0.00000 -0.00001 -0.00001 2.19886 A17 2.09985 0.00000 0.00000 0.00001 0.00001 2.09985 A18 2.26425 0.00000 0.00000 -0.00001 -0.00001 2.26423 A19 2.02567 -0.00001 0.00000 -0.00003 -0.00003 2.02563 A20 2.01753 0.00000 0.00000 0.00010 0.00010 2.01763 A21 2.06226 0.00001 0.00000 0.00005 0.00005 2.06231 A22 1.74960 0.00001 0.00000 0.00005 0.00005 1.74964 A23 1.71377 0.00000 0.00000 -0.00003 -0.00003 1.71374 A24 2.02656 0.00001 0.00000 0.00008 0.00008 2.02664 A25 2.12988 0.00000 0.00000 -0.00003 -0.00003 2.12984 A26 2.10405 -0.00001 0.00000 -0.00006 -0.00006 2.10399 A27 0.95733 0.00000 0.00000 0.00006 0.00006 0.95739 A28 1.16024 0.00000 0.00000 0.00019 0.00019 1.16043 A29 1.65114 0.00000 0.00000 0.00030 0.00030 1.65144 A30 2.07799 0.00000 0.00000 0.00012 0.00012 2.07811 A31 1.59218 0.00000 0.00000 -0.00005 -0.00005 1.59213 A32 1.75671 0.00000 0.00000 -0.00020 -0.00020 1.75651 A33 1.99363 0.00000 0.00000 0.00007 0.00007 1.99371 A34 1.69506 -0.00001 0.00000 0.00020 0.00020 1.69525 A35 2.11586 0.00000 0.00000 -0.00001 -0.00001 2.11585 A36 2.12747 0.00000 0.00000 0.00000 0.00000 2.12747 A37 2.03976 0.00000 0.00000 0.00001 0.00001 2.03977 A38 1.22045 0.00001 0.00000 0.00063 0.00063 1.22108 A39 2.13165 0.00002 0.00000 0.00030 0.00030 2.13194 A40 2.11150 -0.00001 0.00000 -0.00014 -0.00014 2.11135 A41 1.80832 0.00001 0.00000 0.00005 0.00005 1.80837 A42 1.68812 0.00000 0.00000 -0.00042 -0.00042 1.68770 A43 2.04002 -0.00001 0.00000 -0.00015 -0.00015 2.03986 D1 0.55179 0.00001 0.00000 -0.00044 -0.00044 0.55136 D2 -3.04298 0.00000 0.00000 0.00018 0.00018 -3.04280 D3 -1.08730 0.00000 0.00000 -0.00017 -0.00017 -1.08747 D4 -2.73543 0.00001 0.00000 -0.00048 -0.00048 -2.73591 D5 -0.04702 0.00000 0.00000 0.00014 0.00014 -0.04689 D6 1.90866 0.00000 0.00000 -0.00021 -0.00021 1.90845 D7 0.06636 0.00000 0.00000 -0.00003 -0.00003 0.06633 D8 2.98158 0.00000 0.00000 -0.00009 -0.00009 2.98148 D9 -2.92788 0.00000 0.00000 0.00002 0.00002 -2.92787 D10 -0.01266 0.00000 0.00000 -0.00005 -0.00005 -0.01271 D11 -0.47376 0.00000 0.00000 0.00073 0.00073 -0.47302 D12 -1.19774 -0.00001 0.00000 0.00015 0.00015 -1.19759 D13 2.80790 -0.00001 0.00000 0.00088 0.00088 2.80878 D14 3.11048 0.00000 0.00000 0.00014 0.00014 3.11062 D15 2.38650 0.00000 0.00000 -0.00045 -0.00045 2.38605 D16 0.10896 0.00000 0.00000 0.00028 0.00028 0.10924 D17 1.27619 0.00000 0.00000 0.00049 0.00049 1.27668 D18 0.55221 0.00000 0.00000 -0.00010 -0.00010 0.55211 D19 -1.72533 0.00000 0.00000 0.00063 0.00063 -1.72470 D20 0.80650 0.00000 0.00000 0.00039 0.00039 0.80689 D21 2.81257 0.00000 0.00000 0.00043 0.00043 2.81300 D22 -1.28136 0.00000 0.00000 0.00034 0.00034 -1.28103 D23 0.72471 0.00000 0.00000 0.00038 0.00038 0.72509 D24 2.95805 0.00000 0.00000 0.00032 0.00032 2.95837 D25 -1.31906 0.00000 0.00000 0.00036 0.00036 -1.31870 D26 -0.16634 -0.00001 0.00000 -0.00059 -0.00059 -0.16693 D27 2.93264 0.00000 0.00000 -0.00034 -0.00034 2.93229 D28 2.83048 0.00000 0.00000 -0.00073 -0.00073 2.82975 D29 -0.35373 0.00000 0.00000 -0.00049 -0.00049 -0.35422 D30 1.75984 0.00000 0.00000 -0.00036 -0.00036 1.75948 D31 -1.07853 0.00000 0.00000 0.00009 0.00009 -1.07844 D32 -2.50155 0.00001 0.00000 -0.00015 -0.00015 -2.50169 D33 0.94327 0.00001 0.00000 0.00030 0.00030 0.94357 D34 1.37854 0.00000 0.00000 -0.00035 -0.00035 1.37820 D35 3.01569 0.00000 0.00000 0.00000 0.00000 3.01569 D36 -0.11815 0.00000 0.00000 -0.00028 -0.00028 -0.11843 D37 -1.60891 -0.00001 0.00000 -0.00020 -0.00020 -1.60911 D38 0.02824 0.00000 0.00000 0.00015 0.00015 0.02839 D39 -3.10561 -0.00001 0.00000 -0.00013 -0.00013 -3.10573 D40 -0.25998 0.00000 0.00000 -0.00033 -0.00033 -0.26031 D41 1.37716 0.00000 0.00000 0.00002 0.00002 1.37718 D42 -1.75668 -0.00001 0.00000 -0.00026 -0.00026 -1.75694 D43 0.76613 0.00001 0.00000 0.00014 0.00014 0.76627 D44 -2.99046 0.00000 0.00000 0.00035 0.00035 -2.99011 D45 -2.33552 0.00000 0.00000 -0.00008 -0.00008 -2.33560 D46 0.19108 -0.00001 0.00000 0.00012 0.00012 0.19120 D47 2.21632 0.00000 0.00000 0.00013 0.00013 2.21644 D48 3.10736 0.00000 0.00000 -0.00022 -0.00022 3.10714 D49 -0.04911 0.00000 0.00000 -0.00032 -0.00032 -0.04943 D50 -0.07945 0.00000 0.00000 0.00003 0.00003 -0.07941 D51 3.04727 0.00000 0.00000 -0.00007 -0.00007 3.04720 D52 0.81680 0.00000 0.00000 0.00034 0.00034 0.81714 D53 -2.33967 0.00000 0.00000 0.00024 0.00024 -2.33943 D54 -0.72808 -0.00001 0.00000 0.00018 0.00018 -0.72790 D55 2.63630 -0.00001 0.00000 0.00024 0.00024 2.63654 D56 3.04480 0.00000 0.00000 -0.00004 -0.00004 3.04476 D57 0.12599 0.00001 0.00000 0.00002 0.00002 0.12601 D58 1.20997 0.00000 0.00000 -0.00005 -0.00005 1.20992 D59 -1.70883 0.00000 0.00000 0.00001 0.00001 -1.70882 D60 -1.58004 0.00001 0.00000 0.00004 0.00004 -1.58000 D61 -1.26146 0.00001 0.00000 0.00056 0.00056 -1.26090 D62 2.59656 0.00000 0.00000 -0.00002 -0.00002 2.59654 D63 2.91514 0.00000 0.00000 0.00050 0.00050 2.91564 D64 0.52751 0.00000 0.00000 -0.00009 -0.00009 0.52742 D65 -1.25728 0.00000 0.00000 0.00015 0.00015 -1.25713 D66 0.67045 -0.00001 0.00000 -0.00036 -0.00036 0.67010 D67 -1.11434 0.00000 0.00000 -0.00012 -0.00012 -1.11446 D68 0.24443 0.00000 0.00000 -0.00054 -0.00054 0.24389 D69 -1.54036 0.00000 0.00000 -0.00030 -0.00030 -1.54066 D70 -0.19393 0.00000 0.00000 -0.00032 -0.00032 -0.19426 D71 1.48557 -0.00001 0.00000 -0.00045 -0.00045 1.48511 D72 -0.37061 0.00001 0.00000 0.00051 0.00051 -0.37010 D73 -2.45832 -0.00001 0.00000 0.00016 0.00016 -2.45816 D74 1.73392 0.00000 0.00000 0.00046 0.00046 1.73437 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001815 0.001800 NO RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-1.977235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050612 0.118452 0.081649 2 6 0 0.247921 -0.363414 0.396731 3 6 0 1.218538 0.538973 1.019486 4 6 0 1.008894 1.975590 0.703823 5 6 0 -0.001728 2.210921 -0.357890 6 6 0 -1.204954 1.438732 -0.263867 7 1 0 -1.875378 -0.582340 -0.015509 8 1 0 0.384982 -1.425269 0.579064 9 1 0 -0.075396 3.232294 -0.717063 10 1 0 -2.139986 1.825788 -0.652994 11 8 0 0.741048 1.471376 -1.834030 12 16 0 1.350832 0.017177 -1.739903 13 8 0 2.776709 -0.020443 -1.323202 14 6 0 1.604129 3.012536 1.314615 15 1 0 1.417183 4.033786 0.999533 16 1 0 2.280733 2.873584 2.150903 17 6 0 2.295872 0.059235 1.673194 18 1 0 3.083091 0.706973 2.040684 19 1 0 2.414285 -1.004370 1.848626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420443 0.000000 3 C 2.491067 1.464316 0.000000 4 C 2.842117 2.478775 1.485754 0.000000 5 C 2.381550 2.694249 2.486288 1.484578 0.000000 6 C 1.373442 2.407274 2.886152 2.475028 1.432784 7 H 1.086641 2.173998 3.449764 3.921667 3.380843 8 H 2.165970 1.086078 2.178768 3.459866 3.774825 9 H 3.359316 3.778120 3.455987 2.184927 1.085189 10 H 2.154399 3.405382 3.966455 3.432031 2.192615 11 O 2.951318 2.930175 3.039724 2.601283 1.810423 12 S 3.015831 2.434433 2.811404 3.150254 2.924361 13 O 4.079373 3.077428 2.868628 3.349350 3.691954 14 C 4.116258 3.752179 2.520773 1.342620 2.453291 15 H 4.718301 4.589762 3.500511 2.119036 2.679318 16 H 4.792747 4.205663 2.803350 2.125561 3.455835 17 C 3.706140 2.449917 1.348381 2.503680 3.746201 18 H 4.612123 3.447680 2.132517 2.774686 4.187019 19 H 4.048264 2.685508 2.121130 3.487960 4.587367 6 7 8 9 10 6 C 0.000000 7 H 2.143801 0.000000 8 H 3.382444 2.484607 0.000000 9 H 2.167523 4.275927 4.856417 0.000000 10 H 1.084212 2.505092 4.296836 2.498979 0.000000 11 O 2.500680 3.790838 3.786867 2.239426 3.133817 12 S 3.275903 3.706937 2.896743 3.662964 4.079001 13 O 4.370929 4.864946 3.363407 4.368318 5.294491 14 C 3.586003 5.176807 4.660629 2.645149 4.392978 15 H 3.899499 5.760199 5.571671 2.411822 4.501061 16 H 4.476598 5.823230 4.954259 3.728974 5.338771 17 C 4.232139 4.545620 2.655630 4.626505 5.311186 18 H 4.922780 5.520568 3.736654 4.894738 5.982322 19 H 4.850801 4.696202 2.430435 5.543519 5.916864 11 12 13 14 15 11 O 0.000000 12 S 1.579681 0.000000 13 O 2.574953 1.485995 0.000000 14 C 3.610270 4.285605 4.187121 0.000000 15 H 3.879714 4.862310 4.866229 1.084978 0.000000 16 H 4.496277 4.915500 4.548712 1.084656 1.848632 17 C 4.088061 3.541765 3.035776 3.054353 4.125890 18 H 4.591610 4.215373 3.455246 2.833747 3.863539 19 H 4.742468 3.879695 3.340652 4.132439 5.205592 16 17 18 19 16 H 0.000000 17 C 2.854644 0.000000 18 H 2.313035 1.083664 0.000000 19 H 3.892009 1.084460 1.847399 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 -0.102314 -1.472936 1.515479 2 6 0 0.149716 -0.075040 1.510478 3 6 0 -0.726804 0.811172 0.741996 4 6 0 -1.381340 0.163903 -0.424232 5 6 0 -0.855507 -1.191195 -0.726195 6 6 0 -0.654459 -2.053740 0.400066 7 1 0 0.265265 -2.082743 2.336338 8 1 0 0.670468 0.368536 2.354056 9 1 0 -1.203604 -1.633218 -1.654139 10 1 0 -0.733440 -3.129588 0.291298 11 8 0 0.862325 -0.890457 -1.212243 12 16 0 1.764291 0.039091 -0.307925 13 8 0 1.688978 1.482855 -0.651512 14 6 0 -2.389643 0.676257 -1.147729 15 1 0 -2.790161 0.148683 -2.007048 16 1 0 -2.850906 1.625223 -0.896381 17 6 0 -0.775774 2.134382 0.996653 18 1 0 -1.328408 2.822582 0.367920 19 1 0 -0.251549 2.559077 1.845698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688247 1.1174615 0.9330889 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.3619640884 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.94D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000067 0.000743 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=245585297. 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(RB3LYP) = -858.173050187 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0066 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 0.000010575 0.000008529 0.000000161 2 6 -0.000010266 -0.000001599 -0.000011894 3 6 0.000005460 -0.000014825 -0.000006692 4 6 -0.000000861 0.000014019 0.000003592 5 6 -0.000021017 -0.000010030 0.000005866 6 6 0.000011286 0.000001629 0.000006037 7 1 -0.000000117 0.000000104 0.000001372 8 1 -0.000002730 0.000001382 0.000009850 9 1 0.000002107 0.000000956 0.000000581 10 1 0.000001067 -0.000001177 -0.000003100 11 8 0.000020351 -0.000032216 -0.000020498 12 16 -0.000008796 0.000035536 0.000003793 13 8 -0.000005845 -0.000002258 0.000001774 14 6 -0.000001119 0.000001048 0.000003432 15 1 -0.000000040 -0.000000136 -0.000000624 16 1 -0.000000496 -0.000000843 -0.000000817 17 6 0.000002387 -0.000004722 0.000006110 18 1 -0.000001260 0.000003332 -0.000003527 19 1 -0.000000688 0.000001271 0.000004583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035536 RMS 0.000009558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028182 RMS 0.000003703 Search for a saddle point. Step number 30 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01930 0.00172 0.00365 0.00865 0.01030 Eigenvalues --- 0.01297 0.01541 0.01656 0.01706 0.01987 Eigenvalues --- 0.02069 0.02178 0.02288 0.02469 0.02636 Eigenvalues --- 0.02793 0.04027 0.04219 0.04699 0.05117 Eigenvalues --- 0.05716 0.06349 0.07445 0.08260 0.09393 Eigenvalues --- 0.10807 0.10989 0.11515 0.11790 0.12271 Eigenvalues --- 0.12660 0.13154 0.14860 0.21022 0.23816 Eigenvalues --- 0.28763 0.31195 0.34916 0.35108 0.35215 Eigenvalues --- 0.35667 0.36042 0.36436 0.36717 0.37117 Eigenvalues --- 0.41613 0.47401 0.47771 0.49496 0.52146 Eigenvalues --- 0.68484 Eigenvectors required to have negative eigenvalues: R15 R6 D43 D55 D45 1 0.57184 0.34973 -0.20931 0.19506 -0.19103 D4 D54 D1 R11 D13 1 -0.18669 0.18660 -0.17699 0.16938 0.14275 RFO step: Lambda0=4.995036105D-09 Lambda=-1.50575591D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015329 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68425 -0.00001 0.00000 0.00003 0.00003 2.68428 R2 2.59543 -0.00001 0.00000 -0.00010 -0.00010 2.59533 R3 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R4 2.76716 0.00000 0.00000 0.00001 0.00001 2.76717 R5 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R6 4.60041 0.00000 0.00000 -0.00044 -0.00044 4.59997 R7 2.80767 0.00001 0.00000 0.00001 0.00001 2.80767 R8 5.74425 0.00000 0.00000 -0.00012 -0.00012 5.74413 R9 2.54807 0.00000 0.00000 0.00001 0.00001 2.54808 R10 2.80545 0.00000 0.00000 -0.00001 -0.00001 2.80544 R11 4.91571 0.00001 0.00000 0.00008 0.00008 4.91579 R12 2.53718 0.00000 0.00000 0.00000 0.00000 2.53718 R13 2.70757 -0.00001 0.00000 0.00001 0.00001 2.70758 R14 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R15 3.42120 0.00001 0.00000 -0.00002 -0.00002 3.42118 R16 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R17 2.98516 -0.00003 0.00000 -0.00001 -0.00001 2.98516 R18 2.80812 0.00000 0.00000 -0.00001 -0.00001 2.80811 R19 5.73679 0.00000 0.00000 -0.00030 -0.00030 5.73649 R20 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R21 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R22 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R23 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 2.07675 0.00000 0.00000 0.00001 0.00001 2.07676 A2 2.08854 0.00000 0.00000 -0.00001 -0.00001 2.08852 A3 2.10850 0.00000 0.00000 0.00001 0.00001 2.10851 A4 2.08431 0.00000 0.00000 -0.00006 -0.00006 2.08425 A5 2.07633 0.00000 0.00000 -0.00002 -0.00002 2.07631 A6 1.73802 0.00000 0.00000 0.00007 0.00007 1.73809 A7 2.03472 0.00000 0.00000 -0.00004 -0.00004 2.03468 A8 1.54741 0.00000 0.00000 0.00008 0.00008 1.54749 A9 1.81628 0.00001 0.00000 0.00012 0.00012 1.81639 A10 1.99543 0.00000 0.00000 -0.00002 -0.00002 1.99541 A11 1.25105 0.00000 0.00000 -0.00003 -0.00003 1.25102 A12 2.11359 0.00000 0.00000 0.00005 0.00005 2.11364 A13 2.16490 0.00000 0.00000 -0.00004 -0.00004 2.16486 A14 2.33194 0.00000 0.00000 -0.00011 -0.00011 2.33184 A15 1.98370 0.00000 0.00000 -0.00003 -0.00003 1.98367 A16 2.19886 0.00000 0.00000 0.00000 0.00000 2.19886 A17 2.09985 0.00000 0.00000 0.00003 0.00003 2.09988 A18 2.26423 0.00000 0.00000 0.00016 0.00016 2.26440 A19 2.02563 0.00000 0.00000 -0.00006 -0.00006 2.02557 A20 2.01763 0.00000 0.00000 -0.00003 -0.00003 2.01760 A21 2.06231 0.00000 0.00000 0.00002 0.00002 2.06233 A22 1.74964 0.00000 0.00000 0.00005 0.00005 1.74969 A23 1.71374 0.00000 0.00000 0.00001 0.00001 1.71375 A24 2.02664 0.00000 0.00000 -0.00001 -0.00001 2.02663 A25 2.12984 0.00000 0.00000 0.00001 0.00001 2.12985 A26 2.10399 0.00000 0.00000 0.00000 0.00000 2.10398 A27 0.95739 0.00000 0.00000 0.00001 0.00001 0.95740 A28 1.16043 0.00000 0.00000 -0.00003 -0.00003 1.16040 A29 1.65144 0.00000 0.00000 0.00001 0.00001 1.65145 A30 2.07811 0.00000 0.00000 -0.00005 -0.00005 2.07806 A31 1.59213 0.00001 0.00000 0.00008 0.00008 1.59221 A32 1.75651 0.00000 0.00000 0.00001 0.00001 1.75651 A33 1.99371 0.00000 0.00000 0.00000 0.00000 1.99370 A34 1.69525 0.00000 0.00000 0.00001 0.00001 1.69526 A35 2.11585 0.00000 0.00000 0.00002 0.00002 2.11587 A36 2.12747 0.00000 0.00000 -0.00003 -0.00003 2.12744 A37 2.03977 0.00000 0.00000 0.00002 0.00002 2.03979 A38 1.22108 0.00000 0.00000 0.00006 0.00006 1.22114 A39 2.13194 0.00000 0.00000 -0.00011 -0.00011 2.13183 A40 2.11135 0.00000 0.00000 0.00007 0.00007 2.11142 A41 1.80837 0.00000 0.00000 -0.00002 -0.00002 1.80835 A42 1.68770 0.00000 0.00000 -0.00010 -0.00010 1.68760 A43 2.03986 0.00000 0.00000 0.00005 0.00005 2.03991 D1 0.55136 0.00000 0.00000 0.00016 0.00016 0.55152 D2 -3.04280 0.00000 0.00000 -0.00013 -0.00013 -3.04293 D3 -1.08747 0.00000 0.00000 0.00004 0.00004 -1.08742 D4 -2.73591 0.00000 0.00000 0.00019 0.00019 -2.73573 D5 -0.04689 0.00000 0.00000 -0.00010 -0.00010 -0.04699 D6 1.90845 0.00000 0.00000 0.00007 0.00007 1.90852 D7 0.06633 0.00000 0.00000 -0.00009 -0.00009 0.06624 D8 2.98148 0.00000 0.00000 -0.00006 -0.00006 2.98142 D9 -2.92787 0.00000 0.00000 -0.00011 -0.00011 -2.92798 D10 -0.01271 0.00000 0.00000 -0.00008 -0.00008 -0.01280 D11 -0.47302 0.00000 0.00000 -0.00003 -0.00003 -0.47306 D12 -1.19759 0.00000 0.00000 -0.00012 -0.00012 -1.19771 D13 2.80878 0.00000 0.00000 0.00002 0.00002 2.80880 D14 3.11062 0.00000 0.00000 0.00025 0.00025 3.11087 D15 2.38605 0.00000 0.00000 0.00017 0.00017 2.38621 D16 0.10924 0.00000 0.00000 0.00030 0.00030 0.10954 D17 1.27668 0.00000 0.00000 0.00008 0.00008 1.27676 D18 0.55211 -0.00001 0.00000 0.00000 0.00000 0.55211 D19 -1.72470 0.00000 0.00000 0.00014 0.00014 -1.72456 D20 0.80689 0.00000 0.00000 0.00005 0.00005 0.80694 D21 2.81300 0.00000 0.00000 0.00006 0.00006 2.81306 D22 -1.28103 0.00000 0.00000 0.00009 0.00009 -1.28094 D23 0.72509 0.00000 0.00000 0.00010 0.00010 0.72519 D24 2.95837 0.00000 0.00000 0.00009 0.00009 2.95846 D25 -1.31870 0.00000 0.00000 0.00010 0.00010 -1.31860 D26 -0.16693 0.00000 0.00000 -0.00013 -0.00013 -0.16705 D27 2.93229 0.00000 0.00000 -0.00021 -0.00021 2.93208 D28 2.82975 0.00000 0.00000 -0.00017 -0.00017 2.82957 D29 -0.35422 0.00000 0.00000 -0.00026 -0.00026 -0.35448 D30 1.75948 0.00000 0.00000 0.00000 0.00000 1.75948 D31 -1.07844 0.00000 0.00000 0.00015 0.00015 -1.07829 D32 -2.50169 0.00000 0.00000 0.00003 0.00003 -2.50166 D33 0.94357 0.00000 0.00000 0.00018 0.00018 0.94375 D34 1.37820 0.00000 0.00000 -0.00020 -0.00020 1.37800 D35 3.01569 0.00000 0.00000 -0.00015 -0.00015 3.01554 D36 -0.11843 0.00000 0.00000 -0.00010 -0.00010 -0.11853 D37 -1.60911 0.00000 0.00000 -0.00015 -0.00015 -1.60925 D38 0.02839 0.00000 0.00000 -0.00010 -0.00010 0.02829 D39 -3.10573 0.00000 0.00000 -0.00004 -0.00004 -3.10578 D40 -0.26031 0.00000 0.00000 -0.00013 -0.00013 -0.26045 D41 1.37718 0.00000 0.00000 -0.00008 -0.00008 1.37710 D42 -1.75694 0.00000 0.00000 -0.00002 -0.00002 -1.75697 D43 0.76627 0.00000 0.00000 0.00020 0.00020 0.76647 D44 -2.99011 0.00000 0.00000 0.00010 0.00010 -2.99001 D45 -2.33560 0.00000 0.00000 0.00028 0.00028 -2.33532 D46 0.19120 0.00000 0.00000 0.00018 0.00018 0.19138 D47 2.21644 0.00000 0.00000 0.00027 0.00027 2.21671 D48 3.10714 0.00000 0.00000 -0.00001 -0.00001 3.10713 D49 -0.04943 0.00000 0.00000 0.00001 0.00001 -0.04942 D50 -0.07941 0.00000 0.00000 -0.00010 -0.00010 -0.07951 D51 3.04720 0.00000 0.00000 -0.00009 -0.00009 3.04712 D52 0.81714 0.00000 0.00000 -0.00012 -0.00012 0.81703 D53 -2.33943 0.00000 0.00000 -0.00010 -0.00010 -2.33953 D54 -0.72790 0.00000 0.00000 -0.00009 -0.00009 -0.72799 D55 2.63654 0.00000 0.00000 -0.00012 -0.00012 2.63642 D56 3.04476 0.00000 0.00000 0.00003 0.00003 3.04479 D57 0.12601 0.00000 0.00000 0.00000 0.00000 0.12601 D58 1.20992 0.00000 0.00000 -0.00002 -0.00002 1.20990 D59 -1.70882 0.00000 0.00000 -0.00005 -0.00005 -1.70887 D60 -1.58000 0.00000 0.00000 0.00001 0.00001 -1.57999 D61 -1.26090 0.00000 0.00000 0.00015 0.00015 -1.26075 D62 2.59654 0.00000 0.00000 -0.00003 -0.00003 2.59651 D63 2.91564 0.00000 0.00000 0.00011 0.00011 2.91575 D64 0.52742 0.00000 0.00000 0.00001 0.00001 0.52743 D65 -1.25713 0.00000 0.00000 -0.00003 -0.00003 -1.25717 D66 0.67010 0.00000 0.00000 -0.00009 -0.00009 0.67001 D67 -1.11446 0.00000 0.00000 -0.00013 -0.00013 -1.11459 D68 0.24389 0.00000 0.00000 -0.00012 -0.00012 0.24377 D69 -1.54066 0.00000 0.00000 -0.00016 -0.00016 -1.54083 D70 -0.19426 0.00000 0.00000 -0.00010 -0.00010 -0.19436 D71 1.48511 0.00000 0.00000 -0.00001 -0.00001 1.48510 D72 -0.37010 0.00000 0.00000 0.00013 0.00013 -0.36997 D73 -2.45816 0.00001 0.00000 0.00024 0.00024 -2.45792 D74 1.73437 0.00000 0.00000 0.00023 0.00023 1.73461 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-5.031313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4643 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0 ! ! R6 R(2,12) 2.4344 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4858 -DE/DX = 0.0 ! ! R8 R(3,11) 3.0397 -DE/DX = 0.0 ! ! R9 R(3,17) 1.3484 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4846 -DE/DX = 0.0 ! ! R11 R(4,11) 2.6013 -DE/DX = 0.0 ! ! R12 R(4,14) 1.3426 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4328 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0852 -DE/DX = 0.0 ! ! R15 R(5,11) 1.8104 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0842 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5797 -DE/DX = 0.0 ! ! R18 R(12,13) 1.486 -DE/DX = 0.0 ! ! R19 R(13,17) 3.0358 -DE/DX = 0.0 ! ! R20 R(14,15) 1.085 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0847 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9889 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6643 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8082 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4221 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9651 -DE/DX = 0.0 ! ! A6 A(1,2,12) 99.5811 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.5808 -DE/DX = 0.0 ! ! A8 A(3,2,12) 88.6603 -DE/DX = 0.0 ! ! A9 A(8,2,12) 104.0649 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.3296 -DE/DX = 0.0 ! ! A11 A(2,3,11) 71.6798 -DE/DX = 0.0 ! ! A12 A(2,3,17) 121.0999 -DE/DX = 0.0 ! ! A13 A(4,3,17) 124.0394 -DE/DX = 0.0 ! ! A14 A(11,3,17) 133.6105 -DE/DX = 0.0 ! ! A15 A(3,4,5) 113.6578 -DE/DX = 0.0 ! ! A16 A(3,4,14) 125.9853 -DE/DX = 0.0 ! ! A17 A(5,4,14) 120.3127 -DE/DX = 0.0 ! ! A18 A(11,4,14) 129.7311 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.0603 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.6015 -DE/DX = 0.0 ! ! A21 A(6,5,9) 118.1617 -DE/DX = 0.0 ! ! A22 A(6,5,11) 100.2472 -DE/DX = 0.0 ! ! A23 A(9,5,11) 98.1901 -DE/DX = 0.0 ! ! A24 A(1,6,5) 116.1179 -DE/DX = 0.0 ! ! A25 A(1,6,10) 122.031 -DE/DX = 0.0 ! ! A26 A(5,6,10) 120.5495 -DE/DX = 0.0 ! ! A27 A(3,11,5) 54.8541 -DE/DX = 0.0 ! ! A28 A(3,11,12) 66.4876 -DE/DX = 0.0 ! ! A29 A(4,11,12) 94.6205 -DE/DX = 0.0 ! ! A30 A(5,11,12) 119.0672 -DE/DX = 0.0 ! ! A31 A(2,12,11) 91.2223 -DE/DX = 0.0 ! ! A32 A(2,12,13) 100.6404 -DE/DX = 0.0 ! ! A33 A(11,12,13) 114.2309 -DE/DX = 0.0 ! ! A34 A(12,13,17) 97.1308 -DE/DX = 0.0 ! ! A35 A(4,14,15) 121.2293 -DE/DX = 0.0 ! ! A36 A(4,14,16) 121.8952 -DE/DX = 0.0 ! ! A37 A(15,14,16) 116.8702 -DE/DX = 0.0 ! ! A38 A(3,17,13) 69.9627 -DE/DX = 0.0 ! ! A39 A(3,17,18) 122.1514 -DE/DX = 0.0 ! ! A40 A(3,17,19) 120.9717 -DE/DX = 0.0 ! ! A41 A(13,17,18) 103.612 -DE/DX = 0.0 ! ! A42 A(13,17,19) 96.6979 -DE/DX = 0.0 ! ! A43 A(18,17,19) 116.8756 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 31.5905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.3395 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -62.3073 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -156.7564 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -2.6863 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 109.3459 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.8004 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.8265 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -167.7543 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.7283 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -27.1022 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) -68.617 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 160.9315 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.2253 -DE/DX = 0.0 ! ! D15 D(8,2,3,11) 136.7105 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 6.259 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) 73.1483 -DE/DX = 0.0 ! ! D18 D(12,2,3,11) 31.6335 -DE/DX = 0.0 ! ! D19 D(12,2,3,17) -98.818 -DE/DX = 0.0 ! ! D20 D(1,2,12,11) 46.2313 -DE/DX = 0.0 ! ! D21 D(1,2,12,13) 161.1732 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -73.3973 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 41.5445 -DE/DX = 0.0 ! ! D24 D(8,2,12,11) 169.502 -DE/DX = 0.0 ! ! D25 D(8,2,12,13) -75.5561 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -9.5642 -DE/DX = 0.0 ! ! D27 D(2,3,4,14) 168.008 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) 162.1325 -DE/DX = 0.0 ! ! D29 D(17,3,4,14) -20.2953 -DE/DX = 0.0 ! ! D30 D(2,3,11,5) 100.8108 -DE/DX = 0.0 ! ! D31 D(2,3,11,12) -61.7899 -DE/DX = 0.0 ! ! D32 D(17,3,11,5) -143.3365 -DE/DX = 0.0 ! ! D33 D(17,3,11,12) 54.0627 -DE/DX = 0.0 ! ! D34 D(2,3,17,13) 78.965 -DE/DX = 0.0 ! ! D35 D(2,3,17,18) 172.7865 -DE/DX = 0.0 ! ! D36 D(2,3,17,19) -6.7855 -DE/DX = 0.0 ! ! D37 D(4,3,17,13) -92.195 -DE/DX = 0.0 ! ! D38 D(4,3,17,18) 1.6265 -DE/DX = 0.0 ! ! D39 D(4,3,17,19) -177.9455 -DE/DX = 0.0 ! ! D40 D(11,3,17,13) -14.9149 -DE/DX = 0.0 ! ! D41 D(11,3,17,18) 78.9066 -DE/DX = 0.0 ! ! D42 D(11,3,17,19) -100.6654 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 43.9043 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -171.3207 -DE/DX = 0.0 ! ! D45 D(14,4,5,6) -133.8202 -DE/DX = 0.0 ! ! D46 D(14,4,5,9) 10.9549 -DE/DX = 0.0 ! ! D47 D(14,4,11,12) 126.9928 -DE/DX = 0.0 ! ! D48 D(3,4,14,15) 178.0261 -DE/DX = 0.0 ! ! D49 D(3,4,14,16) -2.832 -DE/DX = 0.0 ! ! D50 D(5,4,14,15) -4.5499 -DE/DX = 0.0 ! ! D51 D(5,4,14,16) 174.5919 -DE/DX = 0.0 ! ! D52 D(11,4,14,15) 46.8189 -DE/DX = 0.0 ! ! D53 D(11,4,14,16) -134.0392 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) -41.7055 -DE/DX = 0.0 ! ! D55 D(4,5,6,10) 151.0627 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 174.4519 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 7.2201 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) 69.3235 -DE/DX = 0.0 ! ! D59 D(11,5,6,10) -97.9084 -DE/DX = 0.0 ! ! D60 D(6,5,11,3) -90.5273 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -72.2441 -DE/DX = 0.0 ! ! D62 D(9,5,11,3) 148.7707 -DE/DX = 0.0 ! ! D63 D(9,5,11,12) 167.0539 -DE/DX = 0.0 ! ! D64 D(3,11,12,2) 30.2188 -DE/DX = 0.0 ! ! D65 D(3,11,12,13) -72.0285 -DE/DX = 0.0 ! ! D66 D(4,11,12,2) 38.3937 -DE/DX = 0.0 ! ! D67 D(4,11,12,13) -63.8537 -DE/DX = 0.0 ! ! D68 D(5,11,12,2) 13.9738 -DE/DX = 0.0 ! ! D69 D(5,11,12,13) -88.2735 -DE/DX = 0.0 ! ! D70 D(2,12,13,17) -11.13 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) 85.0907 -DE/DX = 0.0 ! ! D72 D(12,13,17,3) -21.2053 -DE/DX = 0.0 ! ! D73 D(12,13,17,18) -140.8422 -DE/DX = 0.0 ! ! D74 D(12,13,17,19) 99.3724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050612 0.118452 0.081649 2 6 0 0.247921 -0.363414 0.396731 3 6 0 1.218538 0.538973 1.019486 4 6 0 1.008894 1.975590 0.703823 5 6 0 -0.001728 2.210921 -0.357890 6 6 0 -1.204954 1.438732 -0.263867 7 1 0 -1.875378 -0.582340 -0.015509 8 1 0 0.384982 -1.425269 0.579064 9 1 0 -0.075396 3.232294 -0.717063 10 1 0 -2.139986 1.825788 -0.652994 11 8 0 0.741048 1.471376 -1.834030 12 16 0 1.350832 0.017177 -1.739903 13 8 0 2.776709 -0.020443 -1.323202 14 6 0 1.604129 3.012536 1.314615 15 1 0 1.417183 4.033786 0.999533 16 1 0 2.280733 2.873584 2.150903 17 6 0 2.295872 0.059235 1.673194 18 1 0 3.083091 0.706973 2.040684 19 1 0 2.414285 -1.004370 1.848626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420443 0.000000 3 C 2.491067 1.464316 0.000000 4 C 2.842117 2.478775 1.485754 0.000000 5 C 2.381550 2.694249 2.486288 1.484578 0.000000 6 C 1.373442 2.407274 2.886152 2.475028 1.432784 7 H 1.086641 2.173998 3.449764 3.921667 3.380843 8 H 2.165970 1.086078 2.178768 3.459866 3.774825 9 H 3.359316 3.778120 3.455987 2.184927 1.085189 10 H 2.154399 3.405382 3.966455 3.432031 2.192615 11 O 2.951318 2.930175 3.039724 2.601283 1.810423 12 S 3.015831 2.434433 2.811404 3.150254 2.924361 13 O 4.079373 3.077428 2.868628 3.349350 3.691954 14 C 4.116258 3.752179 2.520773 1.342620 2.453291 15 H 4.718301 4.589762 3.500511 2.119036 2.679318 16 H 4.792747 4.205663 2.803350 2.125561 3.455835 17 C 3.706140 2.449917 1.348381 2.503680 3.746201 18 H 4.612123 3.447680 2.132517 2.774686 4.187019 19 H 4.048264 2.685508 2.121130 3.487960 4.587367 6 7 8 9 10 6 C 0.000000 7 H 2.143801 0.000000 8 H 3.382444 2.484607 0.000000 9 H 2.167523 4.275927 4.856417 0.000000 10 H 1.084212 2.505092 4.296836 2.498979 0.000000 11 O 2.500680 3.790838 3.786867 2.239426 3.133817 12 S 3.275903 3.706937 2.896743 3.662964 4.079001 13 O 4.370929 4.864946 3.363407 4.368318 5.294491 14 C 3.586003 5.176807 4.660629 2.645149 4.392978 15 H 3.899499 5.760199 5.571671 2.411822 4.501061 16 H 4.476598 5.823230 4.954259 3.728974 5.338771 17 C 4.232139 4.545620 2.655630 4.626505 5.311186 18 H 4.922780 5.520568 3.736654 4.894738 5.982322 19 H 4.850801 4.696202 2.430435 5.543519 5.916864 11 12 13 14 15 11 O 0.000000 12 S 1.579681 0.000000 13 O 2.574953 1.485995 0.000000 14 C 3.610270 4.285605 4.187121 0.000000 15 H 3.879714 4.862310 4.866229 1.084978 0.000000 16 H 4.496277 4.915500 4.548712 1.084656 1.848632 17 C 4.088061 3.541765 3.035776 3.054353 4.125890 18 H 4.591610 4.215373 3.455246 2.833747 3.863539 19 H 4.742468 3.879695 3.340652 4.132439 5.205592 16 17 18 19 16 H 0.000000 17 C 2.854644 0.000000 18 H 2.313035 1.083664 0.000000 19 H 3.892009 1.084460 1.847399 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 -0.102314 -1.472936 1.515479 2 6 0 0.149716 -0.075040 1.510478 3 6 0 -0.726804 0.811172 0.741996 4 6 0 -1.381340 0.163903 -0.424232 5 6 0 -0.855507 -1.191195 -0.726195 6 6 0 -0.654459 -2.053740 0.400066 7 1 0 0.265265 -2.082743 2.336338 8 1 0 0.670468 0.368536 2.354056 9 1 0 -1.203604 -1.633218 -1.654139 10 1 0 -0.733440 -3.129588 0.291298 11 8 0 0.862325 -0.890457 -1.212243 12 16 0 1.764291 0.039091 -0.307925 13 8 0 1.688978 1.482855 -0.651512 14 6 0 -2.389643 0.676257 -1.147729 15 1 0 -2.790161 0.148683 -2.007048 16 1 0 -2.850906 1.625223 -0.896381 17 6 0 -0.775774 2.134382 0.996653 18 1 0 -1.328408 2.822582 0.367920 19 1 0 -0.251549 2.559077 1.845698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688247 1.1174615 0.9330889 ********************************************************************** 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) (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) (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) (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) (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) (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) (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 -- -89.01123 -19.17323 -19.13563 -10.25734 -10.22033 Alpha occ. eigenvalues -- -10.21750 -10.21553 -10.21117 -10.20427 -10.19913 Alpha occ. eigenvalues -- -10.19327 -8.05263 -6.01759 -6.01379 -6.01179 Alpha occ. eigenvalues -- -1.05824 -0.97900 -0.87516 -0.79698 -0.78613 Alpha occ. eigenvalues -- -0.71052 -0.67030 -0.62191 -0.60453 -0.57195 Alpha occ. eigenvalues -- -0.51959 -0.49375 -0.48684 -0.46804 -0.44552 Alpha occ. eigenvalues -- -0.43841 -0.43047 -0.41923 -0.41758 -0.40112 Alpha occ. eigenvalues -- -0.36819 -0.35534 -0.34917 -0.33477 -0.30554 Alpha occ. eigenvalues -- -0.29151 -0.27529 -0.24971 -0.20778 Alpha virt. eigenvalues -- -0.06716 -0.06353 0.00307 0.03731 0.07799 Alpha virt. eigenvalues -- 0.08377 0.09829 0.10977 0.11384 0.13259 Alpha virt. eigenvalues -- 0.14949 0.16069 0.16415 0.18975 0.19794 Alpha virt. eigenvalues -- 0.24435 0.25059 0.27401 0.29338 0.32778 Alpha virt. eigenvalues -- 0.33087 0.36441 0.38937 0.40241 0.42018 Alpha virt. eigenvalues -- 0.42962 0.45314 0.47455 0.50464 0.50920 Alpha virt. eigenvalues -- 0.53199 0.55191 0.56397 0.57397 0.58050 Alpha virt. eigenvalues -- 0.60804 0.62341 0.64067 0.64268 0.65791 Alpha virt. eigenvalues -- 0.66915 0.67320 0.68922 0.71495 0.77524 Alpha virt. eigenvalues -- 0.77852 0.78981 0.79533 0.80729 0.81848 Alpha virt. eigenvalues -- 0.83012 0.83689 0.84643 0.88356 0.88761 Alpha virt. eigenvalues -- 0.89612 0.91858 0.93488 0.94178 0.95613 Alpha virt. eigenvalues -- 0.97001 0.99230 1.00494 1.04628 1.06603 Alpha virt. eigenvalues -- 1.08863 1.11501 1.13765 1.15816 1.17067 Alpha virt. eigenvalues -- 1.18240 1.20536 1.21416 1.27537 1.30353 Alpha virt. eigenvalues -- 1.32190 1.34791 1.39160 1.41186 1.42919 Alpha virt. eigenvalues -- 1.44022 1.47650 1.50610 1.52547 1.57074 Alpha virt. eigenvalues -- 1.58967 1.63597 1.69518 1.73371 1.76992 Alpha virt. eigenvalues -- 1.79004 1.79218 1.82777 1.83573 1.84231 Alpha virt. eigenvalues -- 1.85122 1.88611 1.90095 1.92611 1.93717 Alpha virt. eigenvalues -- 1.96325 1.98360 1.99243 1.99460 2.02649 Alpha virt. eigenvalues -- 2.03719 2.05425 2.07569 2.10713 2.12728 Alpha virt. eigenvalues -- 2.14322 2.17887 2.21811 2.23595 2.24081 Alpha virt. eigenvalues -- 2.26822 2.29927 2.33449 2.35998 2.38686 Alpha virt. eigenvalues -- 2.40282 2.43463 2.44533 2.45888 2.48706 Alpha virt. eigenvalues -- 2.51030 2.52692 2.53869 2.55195 2.56879 Alpha virt. eigenvalues -- 2.58689 2.60502 2.65154 2.66056 2.69063 Alpha virt. eigenvalues -- 2.70640 2.72150 2.77573 2.78765 2.80041 Alpha virt. eigenvalues -- 2.90768 2.92957 2.94908 3.00998 3.05658 Alpha virt. eigenvalues -- 3.20323 3.24016 3.29413 3.32375 3.39827 Alpha virt. eigenvalues -- 3.43422 3.52842 3.66459 3.71613 3.73951 Alpha virt. eigenvalues -- 3.91893 4.01222 4.18566 4.24708 4.27902 Alpha virt. eigenvalues -- 4.37204 4.48010 4.54375 4.63959 4.87203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846126 0.413948 -0.028691 -0.026305 -0.022596 0.569884 2 C 0.413948 5.302791 0.371538 -0.051426 -0.041689 -0.058121 3 C -0.028691 0.371538 4.694879 0.397611 -0.026861 -0.026026 4 C -0.026305 -0.051426 0.397611 4.685415 0.356622 -0.024017 5 C -0.022596 -0.041689 -0.026861 0.356622 5.017755 0.416766 6 C 0.569884 -0.058121 -0.026026 -0.024017 0.416766 4.922853 7 H 0.374302 -0.037878 0.002926 0.000574 0.004348 -0.040480 8 H -0.035919 0.373434 -0.034330 0.005122 0.000297 0.005260 9 H 0.006253 0.000448 0.004947 -0.042215 0.383852 -0.041510 10 H -0.036001 0.003993 0.000595 0.003452 -0.041406 0.378142 11 O -0.009533 -0.001144 -0.006773 -0.021432 0.072255 -0.046495 12 S -0.032027 0.104974 -0.025219 -0.005859 -0.015069 -0.012715 13 O 0.000793 -0.021267 -0.004214 0.000943 -0.001290 0.000406 14 C -0.000230 0.009884 -0.054195 0.622357 -0.063453 0.001682 15 H 0.000023 -0.000238 0.004640 -0.017321 -0.010288 0.000277 16 H -0.000022 0.000000 -0.009995 -0.017874 0.005769 -0.000215 17 C 0.005329 -0.073836 0.621883 -0.052257 0.007571 0.000438 18 H -0.000207 0.005693 -0.016442 -0.011525 0.000054 0.000000 19 H 0.000231 -0.011391 -0.018779 0.005285 -0.000189 -0.000004 7 8 9 10 11 12 1 C 0.374302 -0.035919 0.006253 -0.036001 -0.009533 -0.032027 2 C -0.037878 0.373434 0.000448 0.003993 -0.001144 0.104974 3 C 0.002926 -0.034330 0.004947 0.000595 -0.006773 -0.025219 4 C 0.000574 0.005122 -0.042215 0.003452 -0.021432 -0.005859 5 C 0.004348 0.000297 0.383852 -0.041406 0.072255 -0.015069 6 C -0.040480 0.005260 -0.041510 0.378142 -0.046495 -0.012715 7 H 0.599729 -0.005604 -0.000156 -0.006218 -0.000050 0.000838 8 H -0.005604 0.597201 0.000006 -0.000159 0.000479 -0.009007 9 H -0.000156 0.000006 0.593056 -0.005953 -0.015914 0.000705 10 H -0.006218 -0.000159 -0.005953 0.594292 0.001016 0.000388 11 O -0.000050 0.000479 -0.015914 0.001016 8.519174 0.084654 12 S 0.000838 -0.009007 0.000705 0.000388 0.084654 14.866441 13 O -0.000009 0.000255 -0.000058 0.000001 -0.033511 0.257129 14 C 0.000010 -0.000116 -0.007736 -0.000144 -0.000374 0.000672 15 H 0.000000 0.000003 0.005968 -0.000022 0.000086 0.000030 16 H 0.000000 -0.000007 0.000033 0.000004 -0.000046 0.000022 17 C -0.000189 -0.008503 -0.000130 0.000011 -0.000093 -0.015482 18 H 0.000002 0.000011 -0.000008 0.000000 -0.000008 -0.000280 19 H -0.000008 0.005808 0.000003 0.000000 -0.000005 0.000543 13 14 15 16 17 18 1 C 0.000793 -0.000230 0.000023 -0.000022 0.005329 -0.000207 2 C -0.021267 0.009884 -0.000238 0.000000 -0.073836 0.005693 3 C -0.004214 -0.054195 0.004640 -0.009995 0.621883 -0.016442 4 C 0.000943 0.622357 -0.017321 -0.017874 -0.052257 -0.011525 5 C -0.001290 -0.063453 -0.010288 0.005769 0.007571 0.000054 6 C 0.000406 0.001682 0.000277 -0.000215 0.000438 0.000000 7 H -0.000009 0.000010 0.000000 0.000000 -0.000189 0.000002 8 H 0.000255 -0.000116 0.000003 -0.000007 -0.008503 0.000011 9 H -0.000058 -0.007736 0.005968 0.000033 -0.000130 -0.000008 10 H 0.000001 -0.000144 -0.000022 0.000004 0.000011 0.000000 11 O -0.033511 -0.000374 0.000086 -0.000046 -0.000093 -0.000008 12 S 0.257129 0.000672 0.000030 0.000022 -0.015482 -0.000280 13 O 8.311341 -0.000301 0.000000 -0.000009 0.015503 0.000079 14 C -0.000301 5.077299 0.364662 0.362763 -0.025526 0.004968 15 H 0.000000 0.364662 0.584958 -0.040661 0.000145 -0.000110 16 H -0.000009 0.362763 -0.040661 0.580812 0.005321 0.003220 17 C 0.015503 -0.025526 0.000145 0.005321 5.044859 0.363768 18 H 0.000079 0.004968 -0.000110 0.003220 0.363768 0.582903 19 H -0.000216 0.000122 0.000002 -0.000121 0.365728 -0.041330 19 1 C 0.000231 2 C -0.011391 3 C -0.018779 4 C 0.005285 5 C -0.000189 6 C -0.000004 7 H -0.000008 8 H 0.005808 9 H 0.000003 10 H 0.000000 11 O -0.000005 12 S 0.000543 13 O -0.000216 14 C 0.000122 15 H 0.000002 16 H -0.000121 17 C 0.365728 18 H -0.041330 19 H 0.588659 Mulliken charges: 1 1 C -0.025357 2 C -0.289714 3 C 0.152505 4 C 0.192850 5 C -0.042449 6 C -0.046125 7 H 0.107863 8 H 0.105771 9 H 0.118409 10 H 0.108010 11 O -0.542285 12 S 0.799263 13 O -0.525579 14 C -0.292345 15 H 0.107845 16 H 0.111004 17 C -0.254540 18 H 0.109212 19 H 0.105661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082506 2 C -0.183943 3 C 0.152505 4 C 0.192850 5 C 0.075960 6 C 0.061885 11 O -0.542285 12 S 0.799263 13 O -0.525579 14 C -0.073496 17 C -0.039667 Electronic spatial extent (au): = 1531.7681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= -1.9270 Z= 1.9702 Tot= 3.5577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0173 YY= -67.3100 ZZ= -67.4429 XY= -3.3223 XZ= 7.0631 YZ= 1.5912 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7606 YY= 0.9467 ZZ= 0.8139 XY= -3.3223 XZ= 7.0631 YZ= 1.5912 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6750 YYY= -7.4028 ZZZ= -1.3804 XYY= -10.0765 XXY= -0.3277 XXZ= -9.5875 XZZ= 3.9453 YZZ= -2.3352 YYZ= 5.1261 XYZ= -0.1471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.2240 YYYY= -673.7264 ZZZZ= -467.7361 XXXY= -15.0881 XXXZ= 13.1379 YYYX= -8.5256 YYYZ= 5.4919 ZZZX= 15.5402 ZZZY= 2.2850 XXYY= -260.8011 XXZZ= -208.7573 YYZZ= -190.9342 XXYZ= 3.2338 YYXZ= 12.8571 ZZXY= 7.4689 N-N= 7.223619640884D+02 E-N=-3.461801616116D+03 KE= 8.525076629329D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RB3LYP|6-31G(d,p)|C8H8O2S1|SJ1815|0 9-Feb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=con nectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.05061 19788,0.1184516401,0.0816491892|C,0.2479210948,-0.3634140457,0.3967308 894|C,1.2185376614,0.5389726835,1.0194855526|C,1.0088937544,1.97559047 3,0.7038229267|C,-0.001728343,2.2109212195,-0.3578904351|C,-1.20495403 75,1.4387319487,-0.2638674835|H,-1.8753777317,-0.5823403111,-0.0155094 505|H,0.3849819162,-1.4252687948,0.5790638804|H,-0.0753958139,3.232294 4424,-0.7170630363|H,-2.1399857197,1.8257878226,-0.6529943866|O,0.7410 482286,1.471376256,-1.8340301293|S,1.3508316463,0.0171770176,-1.739902 5368|O,2.7767086298,-0.0204432519,-1.3232016567|C,1.6041291438,3.01253 57053,1.3146151852|H,1.4171830397,4.0337860888,0.9995333236|H,2.280733 4967,2.8735837168,2.1509025882|C,2.2958719569,0.0592349686,1.673193835 3|H,3.0830910973,0.7069727915,2.0406835668|H,2.4142845486,-1.004370330 9,1.8486262775||Version=EM64W-G09RevD.01|State=1-A|HF=-858.1730502|RMS D=6.699e-009|RMSF=9.558e-006|Dipole=-1.1391706,0.1259524,0.8034843|Qua drupole=-1.6246818,4.4538197,-2.8291379,1.5632314,4.3162837,0.2219868| PG=C01 [X(C8H8O2S1)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 2 hours 36 minutes 40.0 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 13:21:28 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0506119788,0.1184516401,0.0816491892 C,0,0.2479210948,-0.3634140457,0.3967308894 C,0,1.2185376614,0.5389726835,1.0194855526 C,0,1.0088937544,1.975590473,0.7038229267 C,0,-0.001728343,2.2109212195,-0.3578904351 C,0,-1.2049540375,1.4387319487,-0.2638674835 H,0,-1.8753777317,-0.5823403111,-0.0155094505 H,0,0.3849819162,-1.4252687948,0.5790638804 H,0,-0.0753958139,3.2322944424,-0.7170630363 H,0,-2.1399857197,1.8257878226,-0.6529943866 O,0,0.7410482286,1.471376256,-1.8340301293 S,0,1.3508316463,0.0171770176,-1.7399025368 O,0,2.7767086298,-0.0204432519,-1.3232016567 C,0,1.6041291438,3.0125357053,1.3146151852 H,0,1.4171830397,4.0337860888,0.9995333236 H,0,2.2807334967,2.8735837168,2.1509025882 C,0,2.2958719569,0.0592349686,1.6731938353 H,0,3.0830910973,0.7069727915,2.0406835668 H,0,2.4142845486,-1.0043703309,1.8486262775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4643 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.4344 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4858 calculate D2E/DX2 analytically ! ! R8 R(3,11) 3.0397 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.3484 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4846 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.6013 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.3426 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4328 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0852 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.8104 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5797 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.486 calculate D2E/DX2 analytically ! ! R19 R(13,17) 3.0358 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0847 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9889 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6643 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8082 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4221 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9651 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 99.5811 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.5808 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 88.6603 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 104.0649 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.3296 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 71.6798 calculate D2E/DX2 analytically ! ! A12 A(2,3,17) 121.0999 calculate D2E/DX2 analytically ! ! A13 A(4,3,17) 124.0394 calculate D2E/DX2 analytically ! ! A14 A(11,3,17) 133.6105 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 113.6578 calculate D2E/DX2 analytically ! ! A16 A(3,4,14) 125.9853 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 120.3127 calculate D2E/DX2 analytically ! ! A18 A(11,4,14) 129.7311 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.0603 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.6015 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 118.1617 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 100.2472 calculate D2E/DX2 analytically ! ! A23 A(9,5,11) 98.1901 calculate D2E/DX2 analytically ! ! A24 A(1,6,5) 116.1179 calculate D2E/DX2 analytically ! ! A25 A(1,6,10) 122.031 calculate D2E/DX2 analytically ! ! A26 A(5,6,10) 120.5495 calculate D2E/DX2 analytically ! ! A27 A(3,11,5) 54.8541 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 66.4876 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 94.6205 calculate D2E/DX2 analytically ! ! A30 A(5,11,12) 119.0672 calculate D2E/DX2 analytically ! ! A31 A(2,12,11) 91.2223 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 100.6404 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 114.2309 calculate D2E/DX2 analytically ! ! A34 A(12,13,17) 97.1308 calculate D2E/DX2 analytically ! ! A35 A(4,14,15) 121.2293 calculate D2E/DX2 analytically ! ! A36 A(4,14,16) 121.8952 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 116.8702 calculate D2E/DX2 analytically ! ! A38 A(3,17,13) 69.9627 calculate D2E/DX2 analytically ! ! A39 A(3,17,18) 122.1514 calculate D2E/DX2 analytically ! ! A40 A(3,17,19) 120.9717 calculate D2E/DX2 analytically ! ! A41 A(13,17,18) 103.612 calculate D2E/DX2 analytically ! ! A42 A(13,17,19) 96.6979 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 116.8756 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 31.5905 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.3395 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -62.3073 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -156.7564 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.6863 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 109.3459 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.8004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 170.8265 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -167.7543 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.7283 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -27.1022 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) -68.617 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 160.9315 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 178.2253 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,11) 136.7105 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 6.259 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,4) 73.1483 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,11) 31.6335 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,17) -98.818 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,11) 46.2313 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,13) 161.1732 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,11) -73.3973 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 41.5445 calculate D2E/DX2 analytically ! ! D24 D(8,2,12,11) 169.502 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,13) -75.5561 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -9.5642 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,14) 168.008 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,5) 162.1325 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,14) -20.2953 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,5) 100.8108 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,12) -61.7899 calculate D2E/DX2 analytically ! ! D32 D(17,3,11,5) -143.3365 calculate D2E/DX2 analytically ! ! D33 D(17,3,11,12) 54.0627 calculate D2E/DX2 analytically ! ! D34 D(2,3,17,13) 78.965 calculate D2E/DX2 analytically ! ! D35 D(2,3,17,18) 172.7865 calculate D2E/DX2 analytically ! ! D36 D(2,3,17,19) -6.7855 calculate D2E/DX2 analytically ! ! D37 D(4,3,17,13) -92.195 calculate D2E/DX2 analytically ! ! D38 D(4,3,17,18) 1.6265 calculate D2E/DX2 analytically ! ! D39 D(4,3,17,19) -177.9455 calculate D2E/DX2 analytically ! ! D40 D(11,3,17,13) -14.9149 calculate D2E/DX2 analytically ! ! D41 D(11,3,17,18) 78.9066 calculate D2E/DX2 analytically ! ! D42 D(11,3,17,19) -100.6654 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 43.9043 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -171.3207 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,6) -133.8202 calculate D2E/DX2 analytically ! ! D46 D(14,4,5,9) 10.9549 calculate D2E/DX2 analytically ! ! D47 D(14,4,11,12) 126.9928 calculate D2E/DX2 analytically ! ! D48 D(3,4,14,15) 178.0261 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,16) -2.832 calculate D2E/DX2 analytically ! ! D50 D(5,4,14,15) -4.5499 calculate D2E/DX2 analytically ! ! D51 D(5,4,14,16) 174.5919 calculate D2E/DX2 analytically ! ! D52 D(11,4,14,15) 46.8189 calculate D2E/DX2 analytically ! ! D53 D(11,4,14,16) -134.0392 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) -41.7055 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,10) 151.0627 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 174.4519 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 7.2201 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) 69.3235 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,10) -97.9084 calculate D2E/DX2 analytically ! ! D60 D(6,5,11,3) -90.5273 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,12) -72.2441 calculate D2E/DX2 analytically ! ! D62 D(9,5,11,3) 148.7707 calculate D2E/DX2 analytically ! ! D63 D(9,5,11,12) 167.0539 calculate D2E/DX2 analytically ! ! D64 D(3,11,12,2) 30.2188 calculate D2E/DX2 analytically ! ! D65 D(3,11,12,13) -72.0285 calculate D2E/DX2 analytically ! ! D66 D(4,11,12,2) 38.3937 calculate D2E/DX2 analytically ! ! D67 D(4,11,12,13) -63.8537 calculate D2E/DX2 analytically ! ! D68 D(5,11,12,2) 13.9738 calculate D2E/DX2 analytically ! ! D69 D(5,11,12,13) -88.2735 calculate D2E/DX2 analytically ! ! D70 D(2,12,13,17) -11.13 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,17) 85.0907 calculate D2E/DX2 analytically ! ! D72 D(12,13,17,3) -21.2053 calculate D2E/DX2 analytically ! ! D73 D(12,13,17,18) -140.8422 calculate D2E/DX2 analytically ! ! D74 D(12,13,17,19) 99.3724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050612 0.118452 0.081649 2 6 0 0.247921 -0.363414 0.396731 3 6 0 1.218538 0.538973 1.019486 4 6 0 1.008894 1.975590 0.703823 5 6 0 -0.001728 2.210921 -0.357890 6 6 0 -1.204954 1.438732 -0.263867 7 1 0 -1.875378 -0.582340 -0.015509 8 1 0 0.384982 -1.425269 0.579064 9 1 0 -0.075396 3.232294 -0.717063 10 1 0 -2.139986 1.825788 -0.652994 11 8 0 0.741048 1.471376 -1.834030 12 16 0 1.350832 0.017177 -1.739903 13 8 0 2.776709 -0.020443 -1.323202 14 6 0 1.604129 3.012536 1.314615 15 1 0 1.417183 4.033786 0.999533 16 1 0 2.280733 2.873584 2.150903 17 6 0 2.295872 0.059235 1.673194 18 1 0 3.083091 0.706973 2.040684 19 1 0 2.414285 -1.004370 1.848626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420443 0.000000 3 C 2.491067 1.464316 0.000000 4 C 2.842117 2.478775 1.485754 0.000000 5 C 2.381550 2.694249 2.486288 1.484578 0.000000 6 C 1.373442 2.407274 2.886152 2.475028 1.432784 7 H 1.086641 2.173998 3.449764 3.921667 3.380843 8 H 2.165970 1.086078 2.178768 3.459866 3.774825 9 H 3.359316 3.778120 3.455987 2.184927 1.085189 10 H 2.154399 3.405382 3.966455 3.432031 2.192615 11 O 2.951318 2.930175 3.039724 2.601283 1.810423 12 S 3.015831 2.434433 2.811404 3.150254 2.924361 13 O 4.079373 3.077428 2.868628 3.349350 3.691954 14 C 4.116258 3.752179 2.520773 1.342620 2.453291 15 H 4.718301 4.589762 3.500511 2.119036 2.679318 16 H 4.792747 4.205663 2.803350 2.125561 3.455835 17 C 3.706140 2.449917 1.348381 2.503680 3.746201 18 H 4.612123 3.447680 2.132517 2.774686 4.187019 19 H 4.048264 2.685508 2.121130 3.487960 4.587367 6 7 8 9 10 6 C 0.000000 7 H 2.143801 0.000000 8 H 3.382444 2.484607 0.000000 9 H 2.167523 4.275927 4.856417 0.000000 10 H 1.084212 2.505092 4.296836 2.498979 0.000000 11 O 2.500680 3.790838 3.786867 2.239426 3.133817 12 S 3.275903 3.706937 2.896743 3.662964 4.079001 13 O 4.370929 4.864946 3.363407 4.368318 5.294491 14 C 3.586003 5.176807 4.660629 2.645149 4.392978 15 H 3.899499 5.760199 5.571671 2.411822 4.501061 16 H 4.476598 5.823230 4.954259 3.728974 5.338771 17 C 4.232139 4.545620 2.655630 4.626505 5.311186 18 H 4.922780 5.520568 3.736654 4.894738 5.982322 19 H 4.850801 4.696202 2.430435 5.543519 5.916864 11 12 13 14 15 11 O 0.000000 12 S 1.579681 0.000000 13 O 2.574953 1.485995 0.000000 14 C 3.610270 4.285605 4.187121 0.000000 15 H 3.879714 4.862310 4.866229 1.084978 0.000000 16 H 4.496277 4.915500 4.548712 1.084656 1.848632 17 C 4.088061 3.541765 3.035776 3.054353 4.125890 18 H 4.591610 4.215373 3.455246 2.833747 3.863539 19 H 4.742468 3.879695 3.340652 4.132439 5.205592 16 17 18 19 16 H 0.000000 17 C 2.854644 0.000000 18 H 2.313035 1.083664 0.000000 19 H 3.892009 1.084460 1.847399 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 -0.102314 -1.472936 1.515479 2 6 0 0.149716 -0.075040 1.510478 3 6 0 -0.726804 0.811172 0.741996 4 6 0 -1.381340 0.163903 -0.424232 5 6 0 -0.855507 -1.191195 -0.726195 6 6 0 -0.654459 -2.053740 0.400066 7 1 0 0.265265 -2.082743 2.336338 8 1 0 0.670468 0.368536 2.354056 9 1 0 -1.203604 -1.633218 -1.654139 10 1 0 -0.733440 -3.129588 0.291298 11 8 0 0.862325 -0.890457 -1.212243 12 16 0 1.764291 0.039091 -0.307925 13 8 0 1.688978 1.482855 -0.651512 14 6 0 -2.389643 0.676257 -1.147729 15 1 0 -2.790161 0.148683 -2.007048 16 1 0 -2.850906 1.625223 -0.896381 17 6 0 -0.775774 2.134382 0.996653 18 1 0 -1.328408 2.822582 0.367920 19 1 0 -0.251549 2.559077 1.845698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688247 1.1174615 0.9330889 Standard basis: 6-31G(d,p) (6D, 7F) There are 209 symmetry adapted cartesian basis functions of A symmetry. There are 209 symmetry adapted basis functions of A symmetry. 209 basis functions, 388 primitive gaussians, 209 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 722.3619640884 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 209 RedAO= T EigKep= 7.94D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\Converged\SJ1815_SO2_DA_TS_PM6_2(2ndC=C)(endo).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=245585297. 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(RB3LYP) = -858.173050187 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 209 NOA= 44 NOB= 44 NVA= 165 NVB= 165 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. Keep R1 ints in memory in canonical form, NReq=245440633. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.21D-14 1.67D-09 XBig12= 2.30D+02 1.16D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.21D-14 1.67D-09 XBig12= 6.10D+01 1.88D+00. 57 vectors produced by pass 2 Test12= 1.21D-14 1.67D-09 XBig12= 1.13D+00 1.64D-01. 57 vectors produced by pass 3 Test12= 1.21D-14 1.67D-09 XBig12= 9.45D-03 1.23D-02. 57 vectors produced by pass 4 Test12= 1.21D-14 1.67D-09 XBig12= 2.65D-05 6.76D-04. 49 vectors produced by pass 5 Test12= 1.21D-14 1.67D-09 XBig12= 4.25D-08 2.37D-05. 10 vectors produced by pass 6 Test12= 1.21D-14 1.67D-09 XBig12= 4.35D-11 6.32D-07. 3 vectors produced by pass 7 Test12= 1.21D-14 1.67D-09 XBig12= 3.79D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 60 vectors. Isotropic polarizability for W= 0.000000 112.72 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) (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) (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) (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) (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) (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) (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 -- -89.01123 -19.17323 -19.13563 -10.25734 -10.22033 Alpha occ. eigenvalues -- -10.21750 -10.21553 -10.21117 -10.20427 -10.19913 Alpha occ. eigenvalues -- -10.19327 -8.05263 -6.01759 -6.01379 -6.01179 Alpha occ. eigenvalues -- -1.05824 -0.97900 -0.87516 -0.79698 -0.78613 Alpha occ. eigenvalues -- -0.71052 -0.67030 -0.62191 -0.60453 -0.57195 Alpha occ. eigenvalues -- -0.51959 -0.49375 -0.48684 -0.46804 -0.44552 Alpha occ. eigenvalues -- -0.43841 -0.43047 -0.41924 -0.41758 -0.40112 Alpha occ. eigenvalues -- -0.36819 -0.35534 -0.34917 -0.33477 -0.30554 Alpha occ. eigenvalues -- -0.29151 -0.27529 -0.24971 -0.20778 Alpha virt. eigenvalues -- -0.06716 -0.06353 0.00308 0.03731 0.07799 Alpha virt. eigenvalues -- 0.08377 0.09829 0.10977 0.11384 0.13259 Alpha virt. eigenvalues -- 0.14949 0.16069 0.16415 0.18975 0.19794 Alpha virt. eigenvalues -- 0.24435 0.25059 0.27401 0.29338 0.32778 Alpha virt. eigenvalues -- 0.33087 0.36441 0.38937 0.40241 0.42018 Alpha virt. eigenvalues -- 0.42962 0.45314 0.47455 0.50464 0.50920 Alpha virt. eigenvalues -- 0.53199 0.55191 0.56397 0.57397 0.58050 Alpha virt. eigenvalues -- 0.60804 0.62341 0.64067 0.64268 0.65791 Alpha virt. eigenvalues -- 0.66915 0.67320 0.68922 0.71495 0.77524 Alpha virt. eigenvalues -- 0.77852 0.78981 0.79533 0.80729 0.81848 Alpha virt. eigenvalues -- 0.83012 0.83689 0.84643 0.88356 0.88761 Alpha virt. eigenvalues -- 0.89612 0.91858 0.93488 0.94178 0.95613 Alpha virt. eigenvalues -- 0.97001 0.99230 1.00494 1.04628 1.06603 Alpha virt. eigenvalues -- 1.08863 1.11501 1.13765 1.15816 1.17067 Alpha virt. eigenvalues -- 1.18240 1.20536 1.21416 1.27537 1.30353 Alpha virt. eigenvalues -- 1.32190 1.34791 1.39160 1.41186 1.42919 Alpha virt. eigenvalues -- 1.44022 1.47650 1.50610 1.52547 1.57074 Alpha virt. eigenvalues -- 1.58967 1.63597 1.69518 1.73371 1.76992 Alpha virt. eigenvalues -- 1.79004 1.79218 1.82777 1.83573 1.84231 Alpha virt. eigenvalues -- 1.85122 1.88611 1.90095 1.92611 1.93717 Alpha virt. eigenvalues -- 1.96325 1.98360 1.99243 1.99460 2.02649 Alpha virt. eigenvalues -- 2.03719 2.05424 2.07569 2.10713 2.12728 Alpha virt. eigenvalues -- 2.14322 2.17887 2.21811 2.23595 2.24081 Alpha virt. eigenvalues -- 2.26822 2.29927 2.33449 2.35998 2.38686 Alpha virt. eigenvalues -- 2.40282 2.43463 2.44533 2.45888 2.48706 Alpha virt. eigenvalues -- 2.51030 2.52692 2.53869 2.55195 2.56879 Alpha virt. eigenvalues -- 2.58689 2.60502 2.65154 2.66056 2.69063 Alpha virt. eigenvalues -- 2.70640 2.72150 2.77573 2.78765 2.80041 Alpha virt. eigenvalues -- 2.90768 2.92957 2.94908 3.00998 3.05658 Alpha virt. eigenvalues -- 3.20323 3.24016 3.29413 3.32375 3.39827 Alpha virt. eigenvalues -- 3.43422 3.52842 3.66459 3.71613 3.73951 Alpha virt. eigenvalues -- 3.91893 4.01222 4.18566 4.24708 4.27902 Alpha virt. eigenvalues -- 4.37204 4.48010 4.54375 4.63959 4.87203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846124 0.413948 -0.028691 -0.026305 -0.022596 0.569884 2 C 0.413948 5.302790 0.371539 -0.051426 -0.041689 -0.058121 3 C -0.028691 0.371539 4.694879 0.397611 -0.026861 -0.026026 4 C -0.026305 -0.051426 0.397611 4.685415 0.356622 -0.024017 5 C -0.022596 -0.041689 -0.026861 0.356622 5.017755 0.416766 6 C 0.569884 -0.058121 -0.026026 -0.024017 0.416766 4.922853 7 H 0.374302 -0.037878 0.002926 0.000574 0.004348 -0.040480 8 H -0.035919 0.373434 -0.034331 0.005122 0.000297 0.005260 9 H 0.006253 0.000448 0.004947 -0.042215 0.383852 -0.041510 10 H -0.036000 0.003993 0.000595 0.003452 -0.041406 0.378142 11 O -0.009533 -0.001144 -0.006773 -0.021432 0.072255 -0.046495 12 S -0.032027 0.104974 -0.025219 -0.005859 -0.015069 -0.012715 13 O 0.000793 -0.021267 -0.004214 0.000943 -0.001290 0.000406 14 C -0.000230 0.009884 -0.054195 0.622357 -0.063453 0.001682 15 H 0.000023 -0.000238 0.004640 -0.017321 -0.010288 0.000277 16 H -0.000022 0.000000 -0.009995 -0.017874 0.005769 -0.000215 17 C 0.005329 -0.073836 0.621883 -0.052257 0.007571 0.000438 18 H -0.000207 0.005693 -0.016442 -0.011525 0.000054 0.000000 19 H 0.000231 -0.011391 -0.018779 0.005285 -0.000189 -0.000004 7 8 9 10 11 12 1 C 0.374302 -0.035919 0.006253 -0.036000 -0.009533 -0.032027 2 C -0.037878 0.373434 0.000448 0.003993 -0.001144 0.104974 3 C 0.002926 -0.034331 0.004947 0.000595 -0.006773 -0.025219 4 C 0.000574 0.005122 -0.042215 0.003452 -0.021432 -0.005859 5 C 0.004348 0.000297 0.383852 -0.041406 0.072255 -0.015069 6 C -0.040480 0.005260 -0.041510 0.378142 -0.046495 -0.012715 7 H 0.599730 -0.005604 -0.000156 -0.006218 -0.000050 0.000838 8 H -0.005604 0.597201 0.000006 -0.000159 0.000479 -0.009007 9 H -0.000156 0.000006 0.593056 -0.005953 -0.015914 0.000705 10 H -0.006218 -0.000159 -0.005953 0.594292 0.001016 0.000388 11 O -0.000050 0.000479 -0.015914 0.001016 8.519175 0.084654 12 S 0.000838 -0.009007 0.000705 0.000388 0.084654 14.866441 13 O -0.000009 0.000255 -0.000058 0.000001 -0.033511 0.257129 14 C 0.000010 -0.000116 -0.007736 -0.000144 -0.000374 0.000672 15 H 0.000000 0.000003 0.005968 -0.000022 0.000086 0.000030 16 H 0.000000 -0.000007 0.000033 0.000004 -0.000046 0.000022 17 C -0.000189 -0.008503 -0.000130 0.000011 -0.000093 -0.015482 18 H 0.000002 0.000011 -0.000008 0.000000 -0.000008 -0.000280 19 H -0.000008 0.005808 0.000003 0.000000 -0.000005 0.000543 13 14 15 16 17 18 1 C 0.000793 -0.000230 0.000023 -0.000022 0.005329 -0.000207 2 C -0.021267 0.009884 -0.000238 0.000000 -0.073836 0.005693 3 C -0.004214 -0.054195 0.004640 -0.009995 0.621883 -0.016442 4 C 0.000943 0.622357 -0.017321 -0.017874 -0.052257 -0.011525 5 C -0.001290 -0.063453 -0.010288 0.005769 0.007571 0.000054 6 C 0.000406 0.001682 0.000277 -0.000215 0.000438 0.000000 7 H -0.000009 0.000010 0.000000 0.000000 -0.000189 0.000002 8 H 0.000255 -0.000116 0.000003 -0.000007 -0.008503 0.000011 9 H -0.000058 -0.007736 0.005968 0.000033 -0.000130 -0.000008 10 H 0.000001 -0.000144 -0.000022 0.000004 0.000011 0.000000 11 O -0.033511 -0.000374 0.000086 -0.000046 -0.000093 -0.000008 12 S 0.257129 0.000672 0.000030 0.000022 -0.015482 -0.000280 13 O 8.311342 -0.000301 0.000000 -0.000009 0.015503 0.000079 14 C -0.000301 5.077299 0.364662 0.362763 -0.025526 0.004968 15 H 0.000000 0.364662 0.584958 -0.040661 0.000145 -0.000110 16 H -0.000009 0.362763 -0.040661 0.580811 0.005321 0.003220 17 C 0.015503 -0.025526 0.000145 0.005321 5.044860 0.363768 18 H 0.000079 0.004968 -0.000110 0.003220 0.363768 0.582903 19 H -0.000216 0.000122 0.000002 -0.000121 0.365728 -0.041330 19 1 C 0.000231 2 C -0.011391 3 C -0.018779 4 C 0.005285 5 C -0.000189 6 C -0.000004 7 H -0.000008 8 H 0.005808 9 H 0.000003 10 H 0.000000 11 O -0.000005 12 S 0.000543 13 O -0.000216 14 C 0.000122 15 H 0.000002 16 H -0.000121 17 C 0.365728 18 H -0.041330 19 H 0.588659 Mulliken charges: 1 1 C -0.025356 2 C -0.289713 3 C 0.152505 4 C 0.192850 5 C -0.042449 6 C -0.046125 7 H 0.107863 8 H 0.105771 9 H 0.118409 10 H 0.108010 11 O -0.542287 12 S 0.799264 13 O -0.525580 14 C -0.292345 15 H 0.107845 16 H 0.111004 17 C -0.254540 18 H 0.109212 19 H 0.105661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082507 2 C -0.183942 3 C 0.152505 4 C 0.192850 5 C 0.075960 6 C 0.061885 11 O -0.542287 12 S 0.799264 13 O -0.525580 14 C -0.073496 17 C -0.039667 APT charges: 1 1 C 0.128174 2 C -0.021576 3 C -0.011961 4 C 0.006647 5 C 0.304471 6 C -0.236801 7 H 0.033077 8 H 0.005659 9 H 0.007201 10 H 0.042934 11 O -0.471964 12 S 0.741322 13 O -0.524611 14 C -0.087737 15 H 0.039330 16 H 0.037529 17 C -0.063350 18 H 0.040044 19 H 0.031612 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.161251 2 C -0.015917 3 C -0.011961 4 C 0.006647 5 C 0.311673 6 C -0.193867 11 O -0.471964 12 S 0.741322 13 O -0.524611 14 C -0.010878 17 C 0.008306 Electronic spatial extent (au): = 1531.7681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= -1.9270 Z= 1.9702 Tot= 3.5577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0173 YY= -67.3100 ZZ= -67.4429 XY= -3.3223 XZ= 7.0631 YZ= 1.5912 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7606 YY= 0.9467 ZZ= 0.8139 XY= -3.3223 XZ= 7.0631 YZ= 1.5912 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6750 YYY= -7.4029 ZZZ= -1.3803 XYY= -10.0765 XXY= -0.3277 XXZ= -9.5875 XZZ= 3.9453 YZZ= -2.3352 YYZ= 5.1261 XYZ= -0.1471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.2240 YYYY= -673.7264 ZZZZ= -467.7361 XXXY= -15.0881 XXXZ= 13.1380 YYYX= -8.5256 YYYZ= 5.4919 ZZZX= 15.5402 ZZZY= 2.2850 XXYY= -260.8011 XXZZ= -208.7573 YYZZ= -190.9342 XXYZ= 3.2338 YYXZ= 12.8571 ZZXY= 7.4689 N-N= 7.223619640884D+02 E-N=-3.461801625759D+03 KE= 8.525076687388D+02 Exact polarizability: 113.645 3.762 122.614 10.699 3.740 101.914 Approx polarizability: 216.647 35.933 240.101 1.545 6.845 196.284 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 --- -435.4641 -5.0121 -0.0023 -0.0013 0.0021 2.1261 Low frequencies --- 3.7502 75.5473 110.3084 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.4238255 8.5300721 9.5536009 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 -- -435.4641 75.5472 110.3083 Red. masses -- 8.9776 3.9511 5.6692 Frc consts -- 1.0030 0.0133 0.0406 IR Inten -- 1.6114 0.2123 5.6310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.05 -0.02 -0.02 0.10 0.09 -0.05 2 6 0.20 0.03 -0.18 -0.09 -0.01 0.02 0.17 0.08 -0.19 3 6 0.02 0.01 -0.01 0.00 0.00 -0.05 -0.03 0.04 -0.08 4 6 0.05 0.02 -0.02 -0.06 -0.04 0.01 -0.09 0.00 -0.02 5 6 0.52 0.15 -0.18 0.02 0.01 -0.05 -0.11 -0.01 0.02 6 6 0.05 0.01 0.04 0.03 -0.01 -0.06 -0.01 0.04 0.03 7 1 -0.30 0.01 0.16 -0.07 -0.02 -0.02 0.16 0.13 -0.05 8 1 0.13 0.01 -0.13 -0.10 -0.02 0.04 0.20 0.13 -0.24 9 1 0.25 0.09 -0.06 0.04 0.02 -0.06 -0.10 -0.05 0.03 10 1 -0.32 0.03 0.08 0.07 -0.01 -0.09 -0.04 0.04 0.09 11 8 -0.42 -0.08 0.05 -0.01 0.09 -0.03 -0.03 0.08 -0.05 12 16 -0.08 0.00 0.11 0.03 0.00 0.04 0.03 -0.08 0.04 13 8 -0.02 -0.02 -0.03 0.10 0.02 0.13 0.32 -0.05 0.10 14 6 0.00 -0.05 0.02 -0.22 -0.12 0.17 -0.15 -0.06 0.01 15 1 0.06 -0.02 -0.03 -0.27 -0.12 0.20 -0.19 -0.12 0.07 16 1 -0.09 -0.11 0.09 -0.29 -0.19 0.30 -0.15 -0.05 -0.03 17 6 0.00 0.01 0.00 0.19 0.05 -0.24 -0.27 -0.01 0.09 18 1 -0.05 -0.01 0.04 0.32 0.03 -0.37 -0.50 -0.05 0.25 19 1 0.03 0.01 -0.02 0.22 0.10 -0.28 -0.23 0.00 0.06 4 5 6 A A A Frequencies -- 163.2232 194.4163 253.3886 Red. masses -- 5.2301 7.8385 9.5398 Frc consts -- 0.0821 0.1746 0.3609 IR Inten -- 0.3220 2.6543 2.9993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 -0.03 0.06 0.00 -0.14 -0.13 -0.14 0.03 2 6 -0.10 0.02 0.07 0.29 -0.02 -0.29 0.02 -0.15 -0.04 3 6 -0.02 0.05 0.02 0.10 0.00 -0.11 -0.01 -0.12 0.01 4 6 0.05 0.07 -0.02 -0.02 0.02 -0.05 -0.08 -0.08 0.03 5 6 0.12 0.10 -0.11 -0.16 -0.02 -0.03 -0.09 -0.08 0.05 6 6 -0.03 0.07 -0.10 -0.14 0.01 -0.04 -0.20 -0.11 0.05 7 1 -0.22 -0.02 -0.02 0.09 0.00 -0.15 -0.25 -0.15 0.08 8 1 -0.15 -0.03 0.12 0.32 -0.04 -0.31 -0.02 -0.18 0.01 9 1 0.14 0.15 -0.14 -0.07 0.01 -0.08 0.01 -0.06 0.00 10 1 -0.04 0.07 -0.14 -0.27 0.01 0.02 -0.40 -0.10 0.09 11 8 0.17 -0.15 0.08 0.23 -0.16 0.17 -0.07 0.13 0.19 12 16 0.10 -0.01 0.00 -0.06 0.06 0.16 0.00 0.21 0.05 13 8 0.03 -0.07 -0.23 -0.23 0.01 0.01 0.35 0.13 -0.36 14 6 -0.16 -0.05 0.19 -0.10 0.04 0.07 0.01 -0.02 -0.06 15 1 -0.19 -0.02 0.18 -0.23 0.05 0.12 0.03 -0.03 -0.06 16 1 -0.31 -0.17 0.39 -0.05 0.05 0.13 0.09 0.03 -0.14 17 6 -0.15 0.03 0.12 0.12 -0.02 -0.05 0.11 -0.12 0.02 18 1 -0.15 0.03 0.11 0.01 0.00 0.08 0.12 -0.08 0.06 19 1 -0.27 0.01 0.20 0.27 -0.05 -0.12 0.20 -0.17 -0.02 7 8 9 A A A Frequencies -- 283.6124 339.4555 381.3733 Red. masses -- 4.3345 2.6343 8.9771 Frc consts -- 0.2054 0.1788 0.7693 IR Inten -- 0.6314 1.7607 20.1682 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.04 -0.10 -0.01 -0.02 0.02 0.16 -0.05 -0.09 2 6 -0.08 0.02 0.04 0.05 -0.02 0.01 -0.03 -0.03 0.00 3 6 -0.12 0.00 0.06 0.03 -0.07 0.00 -0.13 -0.06 0.05 4 6 -0.10 0.02 0.05 0.04 -0.05 0.01 -0.22 0.05 0.03 5 6 -0.04 0.04 0.00 0.01 -0.04 -0.02 -0.02 0.13 0.02 6 6 0.21 -0.03 -0.10 -0.03 -0.02 0.03 -0.08 0.03 0.00 7 1 0.48 -0.05 -0.23 -0.06 -0.03 0.04 0.40 -0.10 -0.23 8 1 -0.10 0.02 0.05 0.05 -0.02 0.01 -0.05 0.00 0.00 9 1 -0.05 0.06 -0.01 0.02 -0.06 -0.01 0.02 0.13 -0.01 10 1 0.50 -0.04 -0.24 -0.10 -0.02 0.07 -0.05 0.04 -0.11 11 8 -0.03 -0.02 0.07 -0.01 -0.01 0.01 -0.17 -0.18 0.36 12 16 -0.08 -0.03 0.12 0.03 0.01 -0.02 0.26 0.01 -0.15 13 8 0.06 -0.09 -0.16 0.01 0.02 0.03 -0.04 0.09 0.16 14 6 0.00 0.14 -0.01 0.07 0.19 0.14 -0.12 0.04 -0.15 15 1 0.04 0.24 -0.09 -0.08 0.42 0.07 0.08 0.01 -0.23 16 1 0.05 0.15 0.02 0.23 0.20 0.37 -0.22 0.02 -0.27 17 6 -0.01 0.04 -0.08 -0.17 -0.05 -0.18 0.00 -0.03 -0.05 18 1 0.07 0.02 -0.17 -0.20 -0.24 -0.36 -0.07 -0.06 -0.02 19 1 0.01 0.09 -0.12 -0.33 0.19 -0.21 0.18 0.02 -0.19 10 11 12 A A A Frequencies -- 406.2624 447.7860 475.8278 Red. masses -- 2.5627 6.1151 5.4517 Frc consts -- 0.2492 0.7224 0.7272 IR Inten -- 0.4184 8.2774 10.9292 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 -0.03 0.02 0.13 0.10 -0.05 -0.06 2 6 0.08 -0.05 0.04 0.11 -0.01 -0.01 -0.06 -0.03 0.06 3 6 0.04 0.04 0.15 -0.12 -0.15 0.08 0.20 0.04 -0.17 4 6 0.05 0.05 0.13 -0.20 -0.02 0.06 0.14 0.07 -0.14 5 6 -0.04 0.08 0.02 0.05 0.11 0.00 -0.08 -0.02 0.04 6 6 -0.10 0.01 -0.06 -0.01 0.13 0.06 -0.06 -0.04 0.01 7 1 0.04 -0.14 -0.15 -0.22 -0.02 0.18 0.26 -0.05 -0.13 8 1 0.17 -0.17 0.05 0.12 0.09 -0.06 -0.20 -0.05 0.15 9 1 -0.08 0.21 -0.02 0.16 0.03 0.00 -0.02 -0.03 0.02 10 1 -0.20 0.02 -0.09 -0.18 0.15 0.07 0.00 -0.04 -0.04 11 8 0.01 0.03 -0.02 0.08 0.23 -0.14 -0.16 0.26 0.11 12 16 -0.02 -0.01 0.01 0.13 -0.06 0.08 0.10 -0.04 0.07 13 8 0.00 -0.02 -0.01 -0.16 -0.13 -0.13 -0.15 -0.10 -0.08 14 6 0.08 -0.14 -0.02 -0.07 0.07 -0.09 -0.02 -0.04 0.02 15 1 0.34 -0.31 -0.04 0.18 0.22 -0.30 -0.34 -0.26 0.30 16 1 -0.17 -0.21 -0.21 -0.19 0.01 -0.04 0.14 0.07 -0.12 17 6 -0.07 0.09 -0.09 0.03 -0.14 -0.05 -0.05 0.00 0.01 18 1 -0.16 -0.15 -0.28 -0.14 -0.18 0.05 0.03 0.00 -0.07 19 1 -0.13 0.38 -0.20 0.32 -0.07 -0.27 -0.39 -0.04 0.24 13 14 15 A A A Frequencies -- 496.0590 544.0527 591.7025 Red. masses -- 3.6422 3.8836 5.6169 Frc consts -- 0.5281 0.6773 1.1587 IR Inten -- 1.1022 5.1720 5.4473 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.02 -0.09 -0.05 0.17 -0.07 0.28 -0.13 2 6 -0.02 0.00 0.14 0.11 -0.09 0.08 0.07 0.17 0.14 3 6 -0.04 -0.12 0.02 0.19 -0.07 -0.06 0.08 -0.11 0.02 4 6 0.10 0.06 -0.16 -0.02 0.13 -0.06 0.02 -0.19 0.08 5 6 0.03 0.06 -0.05 -0.10 0.12 0.02 -0.11 -0.06 -0.19 6 6 -0.15 0.18 0.10 0.21 0.11 -0.06 -0.01 0.18 -0.15 7 1 0.40 -0.11 -0.15 -0.34 -0.14 0.21 -0.12 0.12 -0.22 8 1 0.02 0.10 0.05 0.02 -0.03 0.11 0.01 0.16 0.18 9 1 0.00 -0.07 0.02 -0.13 0.05 0.07 -0.04 0.01 -0.25 10 1 -0.35 0.19 0.14 0.35 0.11 -0.25 0.29 0.15 0.02 11 8 0.03 -0.04 -0.05 -0.01 -0.06 0.05 -0.10 0.04 0.13 12 16 -0.08 0.01 0.01 -0.06 0.01 -0.02 -0.02 -0.01 0.00 13 8 0.05 0.02 0.01 0.03 0.02 0.01 0.00 -0.02 0.00 14 6 -0.05 -0.02 -0.03 -0.10 0.02 -0.08 0.13 -0.10 0.06 15 1 0.02 0.04 -0.10 -0.11 -0.22 0.08 0.23 -0.01 -0.03 16 1 -0.26 -0.18 0.19 -0.15 0.06 -0.31 0.15 -0.10 0.08 17 6 0.03 -0.13 -0.01 -0.02 -0.11 -0.04 0.04 -0.15 0.01 18 1 0.31 -0.09 -0.22 -0.19 -0.28 -0.08 -0.16 -0.14 0.20 19 1 -0.19 -0.17 0.14 -0.13 0.06 -0.06 0.25 -0.19 -0.10 16 17 18 A A A Frequencies -- 673.6769 715.1746 740.4954 Red. masses -- 1.4441 1.2816 2.2705 Frc consts -- 0.3861 0.3862 0.7335 IR Inten -- 7.8328 1.5112 3.7395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 0.00 -0.02 0.02 -0.05 0.02 0.02 2 6 0.05 0.00 -0.09 -0.02 -0.02 -0.02 -0.08 -0.01 -0.13 3 6 -0.07 -0.02 0.04 0.00 0.01 -0.03 -0.11 -0.07 -0.02 4 6 0.05 0.02 -0.01 0.08 0.04 -0.06 0.10 0.05 0.03 5 6 -0.06 0.00 0.02 -0.02 0.00 0.03 0.04 0.11 0.10 6 6 0.05 -0.01 -0.01 0.01 -0.03 0.01 -0.05 0.04 0.01 7 1 -0.05 0.04 0.03 0.04 0.02 0.03 0.27 0.05 -0.10 8 1 0.15 0.02 -0.16 -0.10 -0.02 0.02 0.01 0.08 -0.23 9 1 -0.04 0.01 0.01 -0.02 -0.01 0.04 0.09 0.20 0.05 10 1 0.16 -0.01 -0.05 0.07 -0.03 -0.05 0.37 0.04 -0.23 11 8 -0.02 0.04 0.05 0.00 0.04 0.05 0.02 0.02 0.02 12 16 0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 13 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 14 6 0.02 -0.02 0.01 0.01 0.00 0.01 0.09 -0.02 0.07 15 1 0.23 0.11 -0.17 0.31 0.24 -0.28 -0.19 -0.32 0.39 16 1 -0.21 -0.18 0.22 -0.35 -0.27 0.38 0.25 0.11 -0.15 17 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.11 -0.04 18 1 0.52 0.09 -0.33 -0.34 -0.03 0.25 -0.06 -0.06 0.05 19 1 -0.40 -0.11 0.32 0.37 0.05 -0.25 0.23 -0.17 -0.16 19 20 21 A A A Frequencies -- 757.2063 758.3259 799.9731 Red. masses -- 2.0246 2.3708 3.3155 Frc consts -- 0.6839 0.8033 1.2501 IR Inten -- 46.1053 14.0733 29.8137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 -0.02 0.00 0.01 0.08 -0.01 -0.03 2 6 0.09 -0.02 0.06 -0.05 -0.02 0.00 -0.01 -0.01 -0.01 3 6 -0.03 0.03 0.11 0.17 0.03 -0.15 -0.01 0.01 -0.03 4 6 0.00 -0.01 -0.11 -0.13 -0.06 0.13 -0.05 -0.03 0.04 5 6 0.06 -0.08 -0.06 0.09 0.05 0.04 0.10 0.04 0.04 6 6 -0.07 -0.01 0.02 -0.11 0.01 0.04 0.06 0.01 -0.04 7 1 0.26 -0.12 -0.19 0.35 -0.03 -0.17 -0.35 0.06 0.21 8 1 0.39 -0.08 -0.09 0.08 0.01 -0.10 -0.09 0.00 0.04 9 1 0.36 -0.12 -0.15 0.25 0.09 -0.03 0.34 0.09 -0.07 10 1 0.53 -0.05 -0.08 0.44 -0.02 -0.17 -0.68 0.05 0.11 11 8 0.02 0.06 0.06 0.03 0.00 -0.01 0.12 0.14 0.19 12 16 -0.03 -0.02 -0.03 -0.03 0.00 -0.01 -0.11 -0.05 -0.10 13 8 0.00 -0.02 0.01 0.01 0.00 0.00 0.01 -0.07 0.03 14 6 -0.06 0.02 -0.06 -0.01 0.01 0.00 0.00 0.00 -0.01 15 1 -0.31 0.03 0.05 0.36 0.18 -0.28 -0.11 -0.01 0.05 16 1 0.07 0.07 0.00 -0.13 -0.06 0.02 0.15 0.09 -0.06 17 6 0.01 0.07 0.03 0.00 -0.02 -0.01 -0.01 0.01 -0.01 18 1 -0.04 -0.01 -0.03 0.00 0.00 0.02 0.09 0.08 -0.02 19 1 0.08 0.22 -0.09 -0.31 -0.11 0.23 -0.06 -0.06 0.06 22 23 24 A A A Frequencies -- 854.5005 901.2670 921.0403 Red. masses -- 2.6003 1.3748 1.4055 Frc consts -- 1.1186 0.6580 0.7025 IR Inten -- 0.8830 25.2761 25.1366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.14 -0.01 0.01 0.00 0.04 -0.03 -0.02 2 6 0.03 0.08 0.00 -0.05 0.01 -0.01 0.08 0.00 -0.01 3 6 0.04 -0.07 0.07 -0.03 -0.02 0.05 -0.04 0.01 0.00 4 6 0.01 0.13 0.00 0.01 0.02 -0.01 -0.03 -0.05 0.01 5 6 0.06 -0.04 0.07 0.00 -0.01 -0.01 -0.01 0.03 0.03 6 6 -0.04 -0.18 0.04 0.03 -0.01 -0.01 -0.06 0.03 0.02 7 1 -0.13 0.32 0.05 0.07 0.04 -0.01 -0.25 -0.05 0.10 8 1 -0.36 -0.02 0.29 0.22 0.02 -0.18 -0.42 -0.04 0.33 9 1 0.19 0.07 -0.03 -0.02 -0.01 0.00 0.03 0.04 0.01 10 1 0.18 -0.21 0.17 -0.13 -0.01 0.07 0.29 0.02 -0.16 11 8 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 12 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.07 0.08 -0.02 -0.01 0.01 0.01 0.07 0.01 -0.07 15 1 0.08 -0.15 0.05 0.02 -0.02 0.01 -0.35 -0.09 0.19 16 1 -0.35 0.00 -0.21 -0.03 0.01 -0.05 -0.14 -0.20 0.37 17 6 0.03 -0.11 0.02 0.14 0.01 -0.08 0.03 0.04 -0.04 18 1 0.02 -0.33 -0.20 -0.58 -0.17 0.35 -0.11 0.11 0.16 19 1 -0.08 0.10 -0.03 -0.51 -0.02 0.33 -0.18 -0.11 0.17 25 26 27 A A A Frequencies -- 922.3128 970.0013 975.9238 Red. masses -- 1.4031 1.6049 1.9676 Frc consts -- 0.7032 0.8897 1.1041 IR Inten -- 15.8893 0.6395 0.4605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.04 -0.04 -0.12 0.03 -0.02 2 6 0.06 -0.01 -0.02 -0.05 -0.02 -0.07 0.11 0.06 0.11 3 6 -0.05 0.00 0.02 0.05 0.00 0.05 -0.02 0.00 -0.02 4 6 0.04 0.01 -0.04 -0.02 -0.06 -0.03 0.01 0.00 -0.02 5 6 0.00 0.01 0.02 0.01 0.05 0.09 0.02 0.06 0.12 6 6 -0.04 0.02 0.01 0.03 0.05 -0.01 0.05 -0.09 -0.05 7 1 -0.17 -0.03 0.07 0.14 0.10 -0.08 0.42 -0.14 -0.38 8 1 -0.33 -0.03 0.24 -0.16 -0.10 0.03 0.05 -0.04 0.20 9 1 0.01 -0.02 0.02 -0.08 -0.02 0.16 -0.02 0.17 0.09 10 1 0.24 0.02 -0.11 -0.12 0.07 -0.05 -0.37 -0.06 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 12 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 -0.08 0.08 -0.01 -0.07 -0.06 -0.03 -0.03 -0.04 15 1 0.31 0.28 -0.32 -0.31 0.31 -0.15 -0.14 0.17 -0.10 16 1 0.46 0.29 -0.31 0.31 -0.01 0.31 0.15 0.01 0.13 17 6 0.02 0.02 -0.03 0.05 -0.01 0.08 -0.03 -0.02 -0.07 18 1 -0.06 0.06 0.08 -0.06 -0.39 -0.23 0.04 0.27 0.19 19 1 -0.09 -0.05 0.08 -0.10 0.44 -0.06 0.05 -0.37 0.06 28 29 30 A A A Frequencies -- 985.7644 1066.2331 1119.4004 Red. masses -- 1.4450 1.7451 1.4376 Frc consts -- 0.8273 1.1689 1.0614 IR Inten -- 7.1753 7.8700 17.4494 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.08 0.03 -0.05 0.12 0.01 0.04 -0.03 2 6 -0.03 0.03 0.09 0.01 0.09 0.01 -0.03 -0.09 -0.02 3 6 0.01 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.02 4 6 0.01 0.00 -0.03 0.01 0.00 0.01 0.01 0.02 0.00 5 6 0.01 0.05 0.08 -0.08 0.07 -0.10 -0.08 0.01 0.03 6 6 -0.04 -0.05 -0.01 -0.02 -0.12 0.00 0.05 0.05 0.03 7 1 -0.55 0.08 0.24 0.13 0.08 0.19 -0.03 0.12 0.04 8 1 0.57 0.03 -0.29 -0.14 0.43 -0.07 0.06 -0.37 0.06 9 1 -0.06 0.12 0.08 0.18 0.56 -0.43 0.75 0.14 -0.33 10 1 0.19 -0.05 -0.16 -0.07 -0.13 -0.06 -0.02 0.03 0.28 11 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.03 -0.03 12 16 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 0.02 13 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.07 -0.02 14 6 -0.02 -0.03 -0.03 0.01 -0.05 -0.02 0.01 -0.02 0.00 15 1 -0.12 0.15 -0.09 -0.11 0.11 -0.06 -0.01 0.04 -0.03 16 1 0.13 0.00 0.13 0.18 -0.01 0.12 0.05 -0.02 0.07 17 6 -0.01 -0.02 -0.01 0.02 -0.01 0.03 -0.02 0.01 -0.03 18 1 0.02 0.03 0.03 -0.02 -0.13 -0.06 0.01 0.11 0.06 19 1 0.06 -0.08 -0.02 -0.03 0.13 -0.01 0.03 -0.11 0.00 31 32 33 A A A Frequencies -- 1127.7781 1173.9116 1177.7107 Red. masses -- 1.4376 1.1110 8.5876 Frc consts -- 1.0773 0.9021 7.0177 IR Inten -- 14.4343 2.0449 157.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.01 0.03 0.04 0.01 0.01 0.00 2 6 0.02 0.08 0.01 0.01 0.00 0.00 -0.03 -0.01 0.01 3 6 -0.02 0.00 -0.03 0.02 0.00 0.04 0.01 0.00 0.00 4 6 0.00 -0.03 -0.03 0.00 -0.03 -0.02 0.01 -0.01 -0.02 5 6 -0.02 -0.04 0.10 0.00 0.00 -0.02 -0.07 0.00 0.06 6 6 0.00 0.03 -0.06 -0.02 -0.02 -0.03 0.02 0.02 -0.02 7 1 -0.13 -0.30 -0.13 0.24 0.56 0.34 -0.03 0.08 0.06 8 1 -0.07 0.37 -0.08 0.05 -0.23 0.10 0.13 -0.04 -0.08 9 1 0.54 -0.29 0.02 0.03 -0.17 0.05 0.67 0.04 -0.22 10 1 -0.20 0.08 -0.41 -0.19 0.04 -0.59 -0.13 0.05 -0.14 11 8 -0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.07 -0.08 -0.07 12 16 0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 0.30 -0.04 13 8 0.00 0.05 -0.01 0.00 0.01 0.00 0.03 -0.52 0.13 14 6 0.01 0.03 0.03 0.00 0.01 0.01 0.01 -0.01 0.01 15 1 0.15 -0.10 0.05 0.03 -0.04 0.02 0.06 -0.01 -0.01 16 1 -0.11 -0.01 -0.07 -0.04 0.01 -0.05 0.00 -0.02 0.03 17 6 0.03 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.13 -0.06 0.02 0.07 0.03 -0.01 -0.01 0.00 19 1 -0.03 0.18 -0.02 0.01 -0.07 0.01 0.03 0.02 -0.02 34 35 36 A A A Frequencies -- 1250.2430 1324.4826 1361.3497 Red. masses -- 2.0527 3.4989 1.6551 Frc consts -- 1.8905 3.6164 1.8072 IR Inten -- 3.8200 3.0683 6.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.03 0.04 0.05 -0.03 -0.05 -0.04 2 6 -0.05 0.02 -0.05 0.07 -0.03 0.08 0.02 0.01 0.04 3 6 0.12 -0.01 0.14 -0.18 0.10 -0.21 -0.01 -0.02 -0.02 4 6 0.00 0.15 0.11 -0.04 0.25 0.14 -0.06 -0.01 -0.06 5 6 0.00 -0.05 -0.04 0.02 -0.11 -0.05 -0.05 0.18 -0.05 6 6 -0.01 0.02 -0.02 -0.02 -0.01 -0.06 0.00 -0.06 0.01 7 1 0.00 -0.02 0.01 0.04 0.06 0.07 0.10 0.21 0.10 8 1 -0.18 0.42 -0.18 0.19 -0.33 0.17 0.02 0.11 0.00 9 1 0.15 -0.51 0.11 0.08 -0.31 0.01 0.18 -0.61 0.23 10 1 0.00 0.01 -0.03 -0.04 -0.01 -0.10 0.11 -0.11 0.39 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.06 -0.06 0.05 -0.08 -0.02 0.04 -0.01 0.03 15 1 -0.26 0.21 -0.11 -0.07 0.06 -0.03 0.23 -0.24 0.09 16 1 0.17 -0.02 0.17 0.33 -0.04 0.33 0.20 0.00 0.20 17 6 -0.05 -0.02 -0.07 0.05 -0.08 0.04 0.01 0.01 0.01 18 1 0.04 0.18 0.09 -0.09 -0.43 -0.22 0.02 0.06 0.05 19 1 0.08 -0.36 0.02 -0.04 0.06 0.01 -0.04 0.16 -0.03 37 38 39 A A A Frequencies -- 1368.9739 1448.5575 1479.2252 Red. masses -- 1.8864 1.3731 1.3230 Frc consts -- 2.0829 1.6975 1.7056 IR Inten -- 25.0679 2.2323 16.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.01 -0.08 0.00 0.01 0.00 0.01 2 6 -0.05 0.19 -0.06 0.02 0.01 0.02 0.00 -0.03 0.00 3 6 0.03 0.06 0.04 -0.02 0.09 0.00 0.03 0.07 0.06 4 6 -0.01 -0.02 -0.01 0.05 -0.06 0.01 -0.07 0.00 -0.08 5 6 -0.04 0.06 -0.06 0.00 0.02 0.03 0.03 -0.05 0.04 6 6 0.03 -0.03 0.11 -0.02 0.03 -0.08 -0.01 0.02 -0.03 7 1 -0.13 -0.39 -0.16 0.12 0.23 0.17 0.01 0.03 0.03 8 1 0.17 -0.62 0.23 -0.01 0.10 0.00 -0.06 0.13 -0.05 9 1 0.04 -0.16 0.00 0.07 -0.08 0.06 -0.09 0.20 -0.04 10 1 -0.04 0.00 -0.20 0.10 -0.02 0.35 0.01 0.01 0.03 11 8 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 15 1 0.01 -0.01 0.01 -0.22 0.26 -0.05 0.39 -0.43 0.09 16 1 0.02 0.00 0.00 -0.26 -0.03 -0.31 0.31 0.06 0.40 17 6 0.00 -0.05 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 18 1 -0.07 -0.25 -0.14 -0.13 -0.38 -0.27 -0.10 -0.26 -0.20 19 1 0.09 -0.30 0.05 0.14 -0.40 0.11 0.13 -0.39 0.10 40 41 42 A A A Frequencies -- 1506.4409 1578.4902 1664.8012 Red. masses -- 2.4275 4.0765 4.4101 Frc consts -- 3.2457 5.9844 7.2015 IR Inten -- 19.0335 17.0483 2.2518 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 -0.03 0.16 0.21 0.27 0.00 0.00 -0.01 2 6 0.02 -0.20 0.04 -0.04 -0.02 -0.09 0.01 -0.06 0.01 3 6 -0.02 0.05 -0.01 0.03 0.00 0.05 0.00 0.36 0.11 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.02 -0.13 0.01 -0.13 5 6 -0.03 0.10 -0.08 0.02 0.08 0.04 0.01 -0.01 0.01 6 6 0.03 -0.10 0.13 -0.12 -0.12 -0.29 0.01 0.00 0.02 7 1 -0.17 -0.21 -0.25 -0.19 -0.52 -0.09 -0.02 0.01 0.00 8 1 -0.12 0.34 -0.17 -0.04 -0.31 0.05 -0.07 0.18 -0.07 9 1 0.04 -0.19 0.02 0.05 -0.26 0.20 -0.03 0.07 -0.02 10 1 -0.14 -0.04 -0.40 0.05 -0.24 0.35 -0.01 0.01 -0.02 11 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.01 0.03 0.00 0.01 0.00 0.12 -0.05 0.09 15 1 -0.11 0.13 0.00 -0.01 0.01 0.00 -0.06 0.19 0.04 16 1 -0.10 -0.03 -0.16 -0.04 0.00 -0.04 -0.16 -0.12 -0.20 17 6 0.00 0.06 0.01 -0.01 -0.01 -0.01 0.01 -0.32 -0.07 18 1 -0.13 -0.27 -0.24 0.04 0.09 0.05 0.26 0.26 0.39 19 1 0.14 -0.34 0.12 -0.03 0.03 -0.02 -0.26 0.32 -0.25 43 44 45 A A A Frequencies -- 1703.3226 3168.4737 3175.9204 Red. masses -- 5.2289 1.0597 1.0596 Frc consts -- 8.9382 6.2682 6.2967 IR Inten -- 0.3171 2.2396 2.4072 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 0.01 2 6 0.01 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.06 0.20 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.31 -0.19 0.22 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.05 -0.06 8 1 -0.04 0.11 -0.05 -0.01 0.00 -0.01 0.06 0.05 0.10 9 1 0.10 -0.18 0.02 -0.02 -0.02 -0.04 0.00 0.00 -0.01 10 1 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 -0.02 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.27 0.14 -0.19 -0.05 0.02 -0.04 -0.01 0.00 -0.01 15 1 0.20 -0.43 -0.11 0.26 0.36 0.56 0.05 0.06 0.10 16 1 0.18 0.26 0.35 0.28 -0.59 -0.17 0.04 -0.09 -0.03 17 6 0.02 -0.16 -0.02 0.00 -0.01 0.00 0.00 0.06 0.02 18 1 0.09 0.04 0.17 -0.06 0.07 -0.07 0.33 -0.40 0.38 19 1 -0.12 0.18 -0.14 0.06 0.04 0.09 -0.36 -0.28 -0.57 46 47 48 A A A Frequencies -- 3183.3205 3198.0649 3202.7511 Red. masses -- 1.0869 1.0912 1.0916 Frc consts -- 6.4893 6.5753 6.5970 IR Inten -- 4.4093 6.4163 9.0087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 -0.01 0.02 -0.03 -0.01 0.01 -0.02 2 6 0.02 0.02 0.03 -0.04 -0.03 -0.05 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.01 0.01 0.02 -0.02 -0.03 -0.07 6 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.02 0.01 7 1 0.27 -0.45 0.61 0.14 -0.24 0.32 0.10 -0.16 0.22 8 1 -0.25 -0.21 -0.40 0.39 0.33 0.63 0.10 0.08 0.15 9 1 -0.03 -0.03 -0.07 -0.07 -0.09 -0.19 0.28 0.36 0.77 10 1 0.02 0.22 0.02 0.02 0.31 0.03 -0.02 -0.26 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 16 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.04 -0.01 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.06 0.06 -0.03 0.03 -0.03 -0.01 0.01 -0.01 19 1 -0.05 -0.04 -0.08 0.02 0.02 0.03 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3220.2973 3255.7504 3265.0519 Red. masses -- 1.0968 1.1168 1.1169 Frc consts -- 6.7017 6.9745 7.0152 IR Inten -- 8.7364 5.3467 3.8858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.15 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.04 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 0.11 0.15 0.32 0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.07 0.87 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.08 -0.06 0.00 -0.01 -0.01 15 1 0.00 0.00 0.00 0.25 0.32 0.53 0.04 0.05 0.08 16 1 0.01 -0.02 0.00 -0.31 0.63 0.16 -0.06 0.11 0.03 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.06 -0.02 0.08 18 1 0.00 0.00 0.00 0.06 -0.07 0.07 -0.37 0.47 -0.43 19 1 0.00 0.00 0.00 0.06 0.05 0.09 -0.31 -0.26 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1422.372411615.036561934.15786 X 0.99155 -0.10496 0.07628 Y 0.10410 0.99445 0.01526 Z -0.07745 -0.00719 0.99697 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06089 0.05363 0.04478 Rotational constants (GHZ): 1.26882 1.11746 0.93309 1 imaginary frequencies ignored. Zero-point vibrational energy 369402.2 (Joules/Mol) 88.28925 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.70 158.71 234.84 279.72 364.57 (Kelvin) 408.05 488.40 548.71 584.52 644.26 684.61 713.72 782.77 851.33 969.27 1028.98 1065.41 1089.45 1091.06 1150.98 1229.43 1296.72 1325.17 1327.00 1395.61 1404.13 1418.29 1534.07 1610.57 1622.62 1688.99 1694.46 1798.82 1905.63 1958.68 1969.65 2084.15 2128.27 2167.43 2271.09 2395.27 2450.70 4558.72 4569.44 4580.08 4601.30 4608.04 4633.28 4684.29 4697.68 Zero-point correction= 0.140698 (Hartree/Particle) Thermal correction to Energy= 0.150342 Thermal correction to Enthalpy= 0.151286 Thermal correction to Gibbs Free Energy= 0.105857 Sum of electronic and zero-point Energies= -858.032352 Sum of electronic and thermal Energies= -858.022708 Sum of electronic and thermal Enthalpies= -858.021764 Sum of electronic and thermal Free Energies= -858.067193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.341 37.704 95.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.875 Vibrational 92.564 31.743 24.474 Vibration 1 0.599 1.965 4.003 Vibration 2 0.606 1.941 3.263 Vibration 3 0.623 1.888 2.512 Vibration 4 0.635 1.848 2.185 Vibration 5 0.665 1.757 1.707 Vibration 6 0.682 1.704 1.512 Vibration 7 0.719 1.597 1.215 Vibration 8 0.751 1.510 1.034 Vibration 9 0.771 1.457 0.940 Vibration 10 0.807 1.366 0.802 Vibration 11 0.832 1.304 0.721 Vibration 12 0.852 1.259 0.668 Vibration 13 0.899 1.153 0.557 Vibration 14 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.203830D-48 -48.690732 -112.114554 Total V=0 0.106086D+17 16.025659 36.900444 Vib (Bot) 0.315547D-62 -62.500936 -143.913725 Vib (Bot) 1 0.272785D+01 0.435821 1.003515 Vib (Bot) 2 0.185660D+01 0.268718 0.618746 Vib (Bot) 3 0.123734D+01 0.092491 0.212968 Vib (Bot) 4 0.102777D+01 0.011897 0.027393 Vib (Bot) 5 0.769003D+00 -0.114072 -0.262660 Vib (Bot) 6 0.676605D+00 -0.169665 -0.390667 Vib (Bot) 7 0.547197D+00 -0.261857 -0.602947 Vib (Bot) 8 0.473635D+00 -0.324556 -0.747318 Vib (Bot) 9 0.436702D+00 -0.359815 -0.828504 Vib (Bot) 10 0.383654D+00 -0.416060 -0.958013 Vib (Bot) 11 0.352741D+00 -0.452544 -1.042022 Vib (Bot) 12 0.332475D+00 -0.478241 -1.101191 Vib (Bot) 13 0.290095D+00 -0.537460 -1.237546 Vib (Bot) 14 0.254507D+00 -0.594300 -1.368426 Vib (V=0) 0.164231D+03 2.215455 5.101274 Vib (V=0) 1 0.327330D+01 0.514986 1.185798 Vib (V=0) 2 0.242275D+01 0.384308 0.884903 Vib (V=0) 3 0.183455D+01 0.263529 0.606799 Vib (V=0) 4 0.164294D+01 0.215622 0.496488 Vib (V=0) 5 0.141726D+01 0.151450 0.348726 Vib (V=0) 6 0.134131D+01 0.127528 0.293643 Vib (V=0) 7 0.124123D+01 0.093853 0.216104 Vib (V=0) 8 0.118872D+01 0.075078 0.172874 Vib (V=0) 9 0.116386D+01 0.065900 0.151741 Vib (V=0) 10 0.113023D+01 0.053167 0.122422 Vib (V=0) 11 0.111190D+01 0.046067 0.106074 Vib (V=0) 12 0.110045D+01 0.041570 0.095719 Vib (V=0) 13 0.107806D+01 0.032644 0.075165 Vib (V=0) 14 0.106105D+01 0.025735 0.059256 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.754554D+06 5.877690 13.533882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010656 0.000008595 0.000000134 2 6 -0.000010401 -0.000001550 -0.000011899 3 6 0.000005426 -0.000014883 -0.000006748 4 6 -0.000000848 0.000013931 0.000003560 5 6 -0.000021186 -0.000010038 0.000005949 6 6 0.000011353 0.000001425 0.000006093 7 1 -0.000000024 0.000000190 0.000001382 8 1 -0.000002722 0.000001466 0.000009830 9 1 0.000002124 0.000000985 0.000000554 10 1 0.000001103 -0.000001169 -0.000003097 11 8 0.000020365 -0.000032125 -0.000020486 12 16 -0.000008920 0.000035377 0.000003727 13 8 -0.000005704 -0.000002233 0.000001815 14 6 -0.000001093 0.000001078 0.000003461 15 1 -0.000000043 -0.000000118 -0.000000633 16 1 -0.000000496 -0.000000844 -0.000000812 17 6 0.000002324 -0.000004709 0.000006100 18 1 -0.000001237 0.000003346 -0.000003513 19 1 -0.000000679 0.000001275 0.000004584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035377 RMS 0.000009555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028104 RMS 0.000003705 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 --- -0.02804 0.00173 0.00419 0.00710 0.00836 Eigenvalues --- 0.01270 0.01366 0.01498 0.01576 0.01815 Eigenvalues --- 0.01835 0.02048 0.02203 0.02264 0.02598 Eigenvalues --- 0.02953 0.03451 0.04156 0.04358 0.05212 Eigenvalues --- 0.05596 0.06018 0.07099 0.07981 0.08908 Eigenvalues --- 0.09726 0.10484 0.10718 0.11383 0.12045 Eigenvalues --- 0.12807 0.14115 0.15183 0.21449 0.23773 Eigenvalues --- 0.24859 0.28062 0.33917 0.35623 0.35919 Eigenvalues --- 0.36160 0.36378 0.36447 0.36541 0.36594 Eigenvalues --- 0.36631 0.36868 0.44488 0.48833 0.56445 Eigenvalues --- 0.60275 Eigenvectors required to have negative eigenvalues: R15 R6 R11 D43 R17 1 0.65948 0.33207 0.24469 -0.18028 -0.17900 D55 D54 D4 R13 D45 1 0.17404 0.17302 -0.12569 -0.12516 -0.12375 Angle between quadratic step and forces= 79.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012593 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68425 -0.00001 0.00000 0.00003 0.00003 2.68428 R2 2.59543 -0.00001 0.00000 -0.00005 -0.00005 2.59538 R3 2.05345 0.00000 0.00000 0.00000 0.00000 2.05345 R4 2.76716 0.00000 0.00000 0.00002 0.00002 2.76718 R5 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R6 4.60041 0.00000 0.00000 -0.00046 -0.00046 4.59995 R7 2.80767 0.00001 0.00000 0.00003 0.00003 2.80770 R8 5.74425 0.00000 0.00000 -0.00007 -0.00007 5.74418 R9 2.54807 0.00000 0.00000 0.00000 0.00000 2.54807 R10 2.80545 0.00000 0.00000 0.00004 0.00004 2.80548 R11 4.91571 0.00001 0.00000 0.00004 0.00004 4.91575 R12 2.53718 0.00000 0.00000 -0.00001 -0.00001 2.53718 R13 2.70757 -0.00001 0.00000 0.00002 0.00002 2.70759 R14 2.05071 0.00000 0.00000 0.00000 0.00000 2.05071 R15 3.42120 0.00001 0.00000 -0.00020 -0.00020 3.42100 R16 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R17 2.98516 -0.00003 0.00000 -0.00002 -0.00002 2.98514 R18 2.80812 0.00000 0.00000 -0.00001 -0.00001 2.80811 R19 5.73679 0.00000 0.00000 -0.00011 -0.00011 5.73667 R20 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R21 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R22 2.04783 0.00000 0.00000 0.00000 0.00000 2.04783 R23 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 A1 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A2 2.08854 0.00000 0.00000 -0.00001 -0.00001 2.08853 A3 2.10850 0.00000 0.00000 0.00001 0.00001 2.10851 A4 2.08431 0.00000 0.00000 -0.00006 -0.00006 2.08425 A5 2.07633 0.00000 0.00000 -0.00003 -0.00003 2.07630 A6 1.73802 0.00000 0.00000 0.00009 0.00009 1.73811 A7 2.03472 0.00000 0.00000 -0.00005 -0.00005 2.03466 A8 1.54741 0.00000 0.00000 0.00005 0.00005 1.54747 A9 1.81628 0.00001 0.00000 0.00017 0.00017 1.81644 A10 1.99543 0.00000 0.00000 -0.00004 -0.00004 1.99539 A11 1.25105 0.00000 0.00000 -0.00005 -0.00005 1.25099 A12 2.11359 0.00000 0.00000 0.00008 0.00008 2.11367 A13 2.16490 0.00000 0.00000 -0.00003 -0.00003 2.16486 A14 2.33194 0.00000 0.00000 0.00005 0.00005 2.33199 A15 1.98370 0.00000 0.00000 -0.00002 -0.00002 1.98368 A16 2.19886 0.00000 0.00000 -0.00001 -0.00001 2.19885 A17 2.09985 0.00000 0.00000 0.00003 0.00003 2.09988 A18 2.26423 0.00000 0.00000 0.00019 0.00019 2.26443 A19 2.02563 0.00000 0.00000 -0.00008 -0.00008 2.02555 A20 2.01763 0.00000 0.00000 -0.00004 -0.00004 2.01759 A21 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A22 1.74964 0.00000 0.00000 0.00006 0.00006 1.74971 A23 1.71374 0.00000 0.00000 0.00004 0.00004 1.71378 A24 2.02664 0.00000 0.00000 -0.00002 -0.00002 2.02662 A25 2.12984 0.00000 0.00000 0.00001 0.00001 2.12985 A26 2.10399 0.00000 0.00000 0.00001 0.00001 2.10400 A27 0.95739 0.00000 0.00000 0.00002 0.00002 0.95741 A28 1.16043 0.00000 0.00000 -0.00007 -0.00007 1.16036 A29 1.65144 0.00000 0.00000 -0.00004 -0.00004 1.65140 A30 2.07811 0.00000 0.00000 -0.00005 -0.00005 2.07806 A31 1.59213 0.00001 0.00000 0.00008 0.00008 1.59221 A32 1.75651 0.00000 0.00000 0.00001 0.00001 1.75652 A33 1.99371 0.00000 0.00000 -0.00002 -0.00002 1.99369 A34 1.69525 0.00000 0.00000 0.00001 0.00001 1.69526 A35 2.11585 0.00000 0.00000 0.00001 0.00001 2.11586 A36 2.12747 0.00000 0.00000 -0.00002 -0.00002 2.12745 A37 2.03977 0.00000 0.00000 0.00001 0.00001 2.03978 A38 1.22108 0.00000 0.00000 -0.00006 -0.00006 1.22102 A39 2.13194 0.00000 0.00000 -0.00007 -0.00007 2.13187 A40 2.11135 0.00000 0.00000 0.00005 0.00005 2.11140 A41 1.80837 0.00000 0.00000 -0.00003 -0.00003 1.80835 A42 1.68770 0.00000 0.00000 0.00006 0.00006 1.68776 A43 2.03986 0.00000 0.00000 0.00002 0.00002 2.03989 D1 0.55136 0.00000 0.00000 0.00020 0.00020 0.55156 D2 -3.04280 0.00000 0.00000 -0.00015 -0.00015 -3.04295 D3 -1.08747 0.00000 0.00000 0.00010 0.00010 -1.08737 D4 -2.73591 0.00000 0.00000 0.00022 0.00022 -2.73569 D5 -0.04689 0.00000 0.00000 -0.00013 -0.00013 -0.04701 D6 1.90845 0.00000 0.00000 0.00012 0.00012 1.90857 D7 0.06633 0.00000 0.00000 -0.00007 -0.00007 0.06626 D8 2.98148 0.00000 0.00000 -0.00006 -0.00006 2.98143 D9 -2.92787 0.00000 0.00000 -0.00009 -0.00009 -2.92795 D10 -0.01271 0.00000 0.00000 -0.00008 -0.00008 -0.01279 D11 -0.47302 0.00000 0.00000 -0.00008 -0.00008 -0.47311 D12 -1.19759 0.00000 0.00000 -0.00011 -0.00011 -1.19771 D13 2.80878 0.00000 0.00000 -0.00015 -0.00015 2.80864 D14 3.11062 0.00000 0.00000 0.00025 0.00025 3.11087 D15 2.38605 0.00000 0.00000 0.00022 0.00022 2.38627 D16 0.10924 0.00000 0.00000 0.00018 0.00018 0.10942 D17 1.27668 0.00000 0.00000 0.00004 0.00004 1.27672 D18 0.55211 -0.00001 0.00000 0.00001 0.00001 0.55212 D19 -1.72470 0.00000 0.00000 -0.00002 -0.00002 -1.72472 D20 0.80689 0.00000 0.00000 -0.00004 -0.00004 0.80685 D21 2.81300 0.00000 0.00000 -0.00004 -0.00004 2.81297 D22 -1.28103 0.00000 0.00000 0.00000 0.00000 -1.28102 D23 0.72509 0.00000 0.00000 0.00000 0.00000 0.72509 D24 2.95837 0.00000 0.00000 0.00003 0.00003 2.95839 D25 -1.31870 0.00000 0.00000 0.00003 0.00003 -1.31868 D26 -0.16693 0.00000 0.00000 -0.00011 -0.00011 -0.16704 D27 2.93229 0.00000 0.00000 -0.00024 -0.00024 2.93205 D28 2.82975 0.00000 0.00000 -0.00004 -0.00004 2.82971 D29 -0.35422 0.00000 0.00000 -0.00016 -0.00016 -0.35438 D30 1.75948 0.00000 0.00000 0.00003 0.00003 1.75951 D31 -1.07844 0.00000 0.00000 0.00008 0.00008 -1.07836 D32 -2.50169 0.00000 0.00000 0.00009 0.00009 -2.50160 D33 0.94357 0.00000 0.00000 0.00014 0.00014 0.94371 D34 1.37820 0.00000 0.00000 -0.00006 -0.00006 1.37814 D35 3.01569 0.00000 0.00000 -0.00011 -0.00011 3.01559 D36 -0.11843 0.00000 0.00000 -0.00008 -0.00008 -0.11851 D37 -1.60911 0.00000 0.00000 -0.00013 -0.00013 -1.60924 D38 0.02839 0.00000 0.00000 -0.00018 -0.00018 0.02821 D39 -3.10573 0.00000 0.00000 -0.00015 -0.00015 -3.10589 D40 -0.26031 0.00000 0.00000 -0.00009 -0.00009 -0.26040 D41 1.37718 0.00000 0.00000 -0.00013 -0.00013 1.37705 D42 -1.75694 0.00000 0.00000 -0.00010 -0.00010 -1.75705 D43 0.76627 0.00000 0.00000 0.00023 0.00023 0.76651 D44 -2.99011 0.00000 0.00000 0.00005 0.00005 -2.99006 D45 -2.33560 0.00000 0.00000 0.00035 0.00035 -2.33525 D46 0.19120 0.00000 0.00000 0.00017 0.00017 0.19137 D47 2.21644 0.00000 0.00000 0.00025 0.00025 2.21669 D48 3.10714 0.00000 0.00000 0.00005 0.00005 3.10719 D49 -0.04943 0.00000 0.00000 0.00005 0.00005 -0.04938 D50 -0.07941 0.00000 0.00000 -0.00009 -0.00009 -0.07950 D51 3.04720 0.00000 0.00000 -0.00009 -0.00009 3.04712 D52 0.81714 0.00000 0.00000 -0.00016 -0.00016 0.81698 D53 -2.33943 0.00000 0.00000 -0.00016 -0.00016 -2.33959 D54 -0.72790 0.00000 0.00000 -0.00014 -0.00014 -0.72803 D55 2.63654 0.00000 0.00000 -0.00015 -0.00015 2.63640 D56 3.04476 0.00000 0.00000 0.00006 0.00006 3.04482 D57 0.12601 0.00000 0.00000 0.00005 0.00005 0.12607 D58 1.20992 0.00000 0.00000 -0.00002 -0.00002 1.20990 D59 -1.70882 0.00000 0.00000 -0.00003 -0.00003 -1.70885 D60 -1.58000 0.00000 0.00000 0.00001 0.00001 -1.57999 D61 -1.26090 0.00000 0.00000 0.00004 0.00004 -1.26086 D62 2.59654 0.00000 0.00000 -0.00002 -0.00002 2.59652 D63 2.91564 0.00000 0.00000 0.00001 0.00001 2.91565 D64 0.52742 0.00000 0.00000 0.00003 0.00003 0.52745 D65 -1.25713 0.00000 0.00000 -0.00002 -0.00002 -1.25715 D66 0.67010 0.00000 0.00000 -0.00002 -0.00002 0.67008 D67 -1.11446 0.00000 0.00000 -0.00006 -0.00006 -1.11452 D68 0.24389 0.00000 0.00000 -0.00001 -0.00001 0.24388 D69 -1.54066 0.00000 0.00000 -0.00006 -0.00006 -1.54072 D70 -0.19426 0.00000 0.00000 -0.00004 -0.00004 -0.19430 D71 1.48511 0.00000 0.00000 0.00005 0.00005 1.48516 D72 -0.37010 0.00000 0.00000 0.00005 0.00005 -0.37005 D73 -2.45816 0.00001 0.00000 0.00012 0.00012 -2.45804 D74 1.73437 0.00000 0.00000 0.00009 0.00009 1.73446 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.014189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4643 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0861 -DE/DX = 0.0 ! ! R6 R(2,12) 2.4344 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4858 -DE/DX = 0.0 ! ! R8 R(3,11) 3.0397 -DE/DX = 0.0 ! ! R9 R(3,17) 1.3484 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4846 -DE/DX = 0.0 ! ! R11 R(4,11) 2.6013 -DE/DX = 0.0 ! ! R12 R(4,14) 1.3426 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4328 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0852 -DE/DX = 0.0 ! ! R15 R(5,11) 1.8104 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0842 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5797 -DE/DX = 0.0 ! ! R18 R(12,13) 1.486 -DE/DX = 0.0 ! ! R19 R(13,17) 3.0358 -DE/DX = 0.0 ! ! R20 R(14,15) 1.085 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0847 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9889 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6643 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8082 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4221 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9651 -DE/DX = 0.0 ! ! A6 A(1,2,12) 99.5811 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.5808 -DE/DX = 0.0 ! ! A8 A(3,2,12) 88.6603 -DE/DX = 0.0 ! ! A9 A(8,2,12) 104.0649 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.3296 -DE/DX = 0.0 ! ! A11 A(2,3,11) 71.6798 -DE/DX = 0.0 ! ! A12 A(2,3,17) 121.0999 -DE/DX = 0.0 ! ! A13 A(4,3,17) 124.0394 -DE/DX = 0.0 ! ! A14 A(11,3,17) 133.6105 -DE/DX = 0.0 ! ! A15 A(3,4,5) 113.6578 -DE/DX = 0.0 ! ! A16 A(3,4,14) 125.9853 -DE/DX = 0.0 ! ! A17 A(5,4,14) 120.3127 -DE/DX = 0.0 ! ! A18 A(11,4,14) 129.7311 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.0603 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.6015 -DE/DX = 0.0 ! ! A21 A(6,5,9) 118.1617 -DE/DX = 0.0 ! ! A22 A(6,5,11) 100.2472 -DE/DX = 0.0 ! ! A23 A(9,5,11) 98.1901 -DE/DX = 0.0 ! ! A24 A(1,6,5) 116.1179 -DE/DX = 0.0 ! ! A25 A(1,6,10) 122.031 -DE/DX = 0.0 ! ! A26 A(5,6,10) 120.5495 -DE/DX = 0.0 ! ! A27 A(3,11,5) 54.8541 -DE/DX = 0.0 ! ! A28 A(3,11,12) 66.4876 -DE/DX = 0.0 ! ! A29 A(4,11,12) 94.6205 -DE/DX = 0.0 ! ! A30 A(5,11,12) 119.0672 -DE/DX = 0.0 ! ! A31 A(2,12,11) 91.2223 -DE/DX = 0.0 ! ! A32 A(2,12,13) 100.6404 -DE/DX = 0.0 ! ! A33 A(11,12,13) 114.2309 -DE/DX = 0.0 ! ! A34 A(12,13,17) 97.1308 -DE/DX = 0.0 ! ! A35 A(4,14,15) 121.2293 -DE/DX = 0.0 ! ! A36 A(4,14,16) 121.8952 -DE/DX = 0.0 ! ! A37 A(15,14,16) 116.8702 -DE/DX = 0.0 ! ! A38 A(3,17,13) 69.9627 -DE/DX = 0.0 ! ! A39 A(3,17,18) 122.1514 -DE/DX = 0.0 ! ! A40 A(3,17,19) 120.9717 -DE/DX = 0.0 ! ! A41 A(13,17,18) 103.612 -DE/DX = 0.0 ! ! A42 A(13,17,19) 96.6979 -DE/DX = 0.0 ! ! A43 A(18,17,19) 116.8756 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 31.5905 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.3395 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -62.3073 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -156.7564 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -2.6863 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 109.3459 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 3.8004 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.8265 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -167.7543 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.7283 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -27.1022 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) -68.617 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 160.9315 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 178.2253 -DE/DX = 0.0 ! ! D15 D(8,2,3,11) 136.7105 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 6.259 -DE/DX = 0.0 ! ! D17 D(12,2,3,4) 73.1483 -DE/DX = 0.0 ! ! D18 D(12,2,3,11) 31.6335 -DE/DX = 0.0 ! ! D19 D(12,2,3,17) -98.818 -DE/DX = 0.0 ! ! D20 D(1,2,12,11) 46.2313 -DE/DX = 0.0 ! ! D21 D(1,2,12,13) 161.1732 -DE/DX = 0.0 ! ! D22 D(3,2,12,11) -73.3973 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 41.5445 -DE/DX = 0.0 ! ! D24 D(8,2,12,11) 169.502 -DE/DX = 0.0 ! ! D25 D(8,2,12,13) -75.5561 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -9.5642 -DE/DX = 0.0 ! ! D27 D(2,3,4,14) 168.008 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) 162.1325 -DE/DX = 0.0 ! ! D29 D(17,3,4,14) -20.2953 -DE/DX = 0.0 ! ! D30 D(2,3,11,5) 100.8108 -DE/DX = 0.0 ! ! D31 D(2,3,11,12) -61.7899 -DE/DX = 0.0 ! ! D32 D(17,3,11,5) -143.3365 -DE/DX = 0.0 ! ! D33 D(17,3,11,12) 54.0627 -DE/DX = 0.0 ! ! D34 D(2,3,17,13) 78.965 -DE/DX = 0.0 ! ! D35 D(2,3,17,18) 172.7865 -DE/DX = 0.0 ! ! D36 D(2,3,17,19) -6.7855 -DE/DX = 0.0 ! ! D37 D(4,3,17,13) -92.195 -DE/DX = 0.0 ! ! D38 D(4,3,17,18) 1.6265 -DE/DX = 0.0 ! ! D39 D(4,3,17,19) -177.9455 -DE/DX = 0.0 ! ! D40 D(11,3,17,13) -14.9149 -DE/DX = 0.0 ! ! D41 D(11,3,17,18) 78.9066 -DE/DX = 0.0 ! ! D42 D(11,3,17,19) -100.6654 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 43.9043 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -171.3207 -DE/DX = 0.0 ! ! D45 D(14,4,5,6) -133.8202 -DE/DX = 0.0 ! ! D46 D(14,4,5,9) 10.9549 -DE/DX = 0.0 ! ! D47 D(14,4,11,12) 126.9928 -DE/DX = 0.0 ! ! D48 D(3,4,14,15) 178.0261 -DE/DX = 0.0 ! ! D49 D(3,4,14,16) -2.832 -DE/DX = 0.0 ! ! D50 D(5,4,14,15) -4.5499 -DE/DX = 0.0 ! ! D51 D(5,4,14,16) 174.5919 -DE/DX = 0.0 ! ! D52 D(11,4,14,15) 46.8189 -DE/DX = 0.0 ! ! D53 D(11,4,14,16) -134.0392 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) -41.7055 -DE/DX = 0.0 ! ! D55 D(4,5,6,10) 151.0627 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 174.4519 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 7.2201 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) 69.3235 -DE/DX = 0.0 ! ! D59 D(11,5,6,10) -97.9084 -DE/DX = 0.0 ! ! D60 D(6,5,11,3) -90.5273 -DE/DX = 0.0 ! ! D61 D(6,5,11,12) -72.2441 -DE/DX = 0.0 ! ! D62 D(9,5,11,3) 148.7707 -DE/DX = 0.0 ! ! D63 D(9,5,11,12) 167.0539 -DE/DX = 0.0 ! ! D64 D(3,11,12,2) 30.2188 -DE/DX = 0.0 ! ! D65 D(3,11,12,13) -72.0285 -DE/DX = 0.0 ! ! D66 D(4,11,12,2) 38.3937 -DE/DX = 0.0 ! ! D67 D(4,11,12,13) -63.8537 -DE/DX = 0.0 ! ! D68 D(5,11,12,2) 13.9738 -DE/DX = 0.0 ! ! D69 D(5,11,12,13) -88.2735 -DE/DX = 0.0 ! ! D70 D(2,12,13,17) -11.13 -DE/DX = 0.0 ! ! D71 D(11,12,13,17) 85.0907 -DE/DX = 0.0 ! ! D72 D(12,13,17,3) -21.2053 -DE/DX = 0.0 ! ! D73 D(12,13,17,18) -140.8422 -DE/DX = 0.0 ! ! D74 D(12,13,17,19) 99.3724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d,p)|C8H8O2S1|SJ1815| 09-Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|C,-1.0506119788,0.1184516401 ,0.0816491892|C,0.2479210948,-0.3634140457,0.3967308894|C,1.2185376614 ,0.5389726835,1.0194855526|C,1.0088937544,1.975590473,0.7038229267|C,- 0.001728343,2.2109212195,-0.3578904351|C,-1.2049540375,1.4387319487,-0 .2638674835|H,-1.8753777317,-0.5823403111,-0.0155094505|H,0.3849819162 ,-1.4252687948,0.5790638804|H,-0.0753958139,3.2322944424,-0.7170630363 |H,-2.1399857197,1.8257878226,-0.6529943866|O,0.7410482286,1.471376256 ,-1.8340301293|S,1.3508316463,0.0171770176,-1.7399025368|O,2.776708629 8,-0.0204432519,-1.3232016567|C,1.6041291438,3.0125357053,1.3146151852 |H,1.4171830397,4.0337860888,0.9995333236|H,2.2807334967,2.8735837168, 2.1509025882|C,2.2958719569,0.0592349686,1.6731938353|H,3.0830910973,0 .7069727915,2.0406835668|H,2.4142845486,-1.0043703309,1.8486262775||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-858.1730502|RMSD=7.063e-009|RMSF= 9.555e-006|ZeroPoint=0.1406979|Thermal=0.1503421|Dipole=-1.1391778,0.1 259487,0.8034904|DipoleDeriv=0.2921686,-0.117377,-0.1252854,-0.0878761 ,0.3229705,0.0764052,0.0179135,0.0130804,-0.230618,-0.2307548,0.156257 4,0.2592217,-0.0492735,0.117512,0.0251624,0.1726106,-0.1456821,0.04851 41,-0.0141474,0.086599,0.0185753,0.078658,-0.0249206,0.1470168,-0.0134 664,0.0802894,0.0031857,-0.0207725,-0.0601204,-0.0300309,0.0080474,-0. 0013388,0.0223598,0.0505083,-0.0040442,0.0420529,0.1620738,0.4331632,0 .1247445,-0.0371096,0.3485951,-0.0066044,-0.049859,0.0521444,0.4027452 ,-0.0307679,-0.2274333,0.0632054,0.134526,-0.530326,-0.2308538,0.12036 45,-0.2351073,-0.1493099,-0.0323602,-0.0780345,-0.0105091,-0.0913598,0 .0184169,0.0059834,-0.0508572,0.0060423,0.1131747,0.0309124,0.0219081, -0.0234638,-0.0074547,-0.053019,0.0124405,-0.0017307,0.0641806,0.03908 33,0.0492558,0.0031071,-0.0057947,0.0235217,-0.0626226,0.0281979,0.011 6766,-0.0349154,0.0349704,-0.0302225,0.0154611,-0.0565706,0.0157025,0. 0576032,0.0154414,-0.1052322,0.0690714,0.1014223,-0.3963365,-0.1431043 ,-0.1262824,0.0676053,-0.5158606,0.3607713,0.0092712,0.0912682,-0.5036 963,1.3012606,-0.4095847,-0.6427415,-0.0002611,0.7364272,-0.3208813,0. 0210585,0.0197194,0.1862789,-1.1980948,0.3572694,0.5974627,-0.0550873, -0.3657989,-0.0457531,-0.1552896,0.0623404,-0.0099402,-0.1127289,-0.06 74008,0.1402966,0.0156217,-0.0410183,-0.060644,0.1158929,-0.1549835,-0 .1094632,0.0880444,0.045996,-0.0434091,0.0068714,-0.0373166,0.0197251, -0.0400132,0.0646151,0.0672621,0.0538476,-0.0218062,-0.0907689,0.03463 32,0.0397047,0.052369,-0.0809307,0.0146203,0.0190339,0.0015801,0.06037 33,0.0399605,0.0050033,0.0606981,-0.1083306,0.027857,0.0384998,-0.2523 275,0.0217494,-0.0210908,-0.0728432,-0.0720752,-0.0112784,-0.029322,-0 .0339439,-0.018193,0.1096615,0.0652929,-0.0341826,-0.0157671,0.0103069 ,-0.0584278,0.0365163,-0.0158301,0.0170537,0.0879701|Polar=115.8691622 ,-8.601746,119.6385721,8.3741673,5.1760946,102.664281|PG=C01 [X(C8H8O2 S1)]|NImag=1||0.64019534,0.07093767,0.72031267,0.10119111,-0.09344700, 0.18712907,-0.26440370,0.02261212,-0.04568980,0.51552734,0.07175041,-0 .13483366,0.02245689,-0.04754632,0.68353928,-0.07892656,0.03224418,-0. 06646174,0.18117143,-0.04649737,0.16417684,-0.03780019,-0.00337517,-0. 02589584,-0.12831787,-0.05671440,-0.03836747,0.58641141,-0.00414025,0. 02249408,-0.00039174,-0.05559009,-0.16498670,-0.02762378,-0.06835347,0 .55935912,-0.00470904,-0.00451213,-0.00536205,-0.06283988,-0.03544547, -0.07620080,0.27728063,-0.06404618,0.34741162,-0.00237402,0.00226758,0 .00048809,0.00780406,-0.02113226,0.00731578,-0.09475815,0.01788955,-0. 02317861,0.40028056,0.00231470,-0.00164652,0.00036358,-0.00689544,-0.0 2879110,-0.00540041,0.00312634,-0.19628159,0.01663760,0.12071293,0.705 09262,0.00168096,-0.00005488,-0.00143067,0.00175475,-0.01255208,0.0088 6373,-0.02034674,0.03218005,-0.08510379,0.23834923,0.09561424,0.408890 04,0.03676510,-0.05060521,0.02118896,-0.03619069,0.00224912,0.01038965 ,0.00512472,0.01789784,-0.00826666,-0.13736065,0.01041225,-0.08554758, 0.43261537,-0.02895008,-0.02959628,0.00241242,0.00145288,-0.00537130,0 .00075259,0.02467818,-0.00361720,0.02441980,0.01969337,-0.10221784,0.0 3443428,0.08953626,0.64733875,-0.00678905,0.03097324,-0.00890949,0.021 05618,-0.00129915,-0.01242593,-0.00833971,0.00949663,-0.00535391,-0.06 927089,0.03725186,-0.12491291,0.17233538,-0.18472680,0.24344707,-0.125 77070,0.05023135,-0.03341070,0.01311181,0.03433316,-0.01075962,-0.0029 3645,-0.00424490,0.00206175,-0.02503876,-0.01123763,-0.00243319,-0.228 94840,-0.10756787,-0.02758670,0.66359024,-0.00703341,-0.37103648,0.065 91917,0.06764067,-0.01950140,-0.00603951,-0.01346860,-0.01036556,0.000 02204,-0.00760510,0.00940816,-0.00485014,-0.04187994,-0.16060976,-0.00 294753,-0.04232051,0.63916134,-0.02478527,0.09501822,-0.07851495,-0.01 011722,0.01340754,0.00221149,0.00338541,0.00117465,-0.00117411,-0.0216 0268,-0.01445201,0.00240257,-0.00984857,0.02739816,-0.05533921,0.12306 740,-0.17065788,0.21798272,-0.22086464,-0.13615902,-0.02074916,-0.0150 8194,-0.02003698,-0.00552755,-0.00250303,0.00382025,0.00032736,0.00001 293,0.00038758,-0.00000019,0.00186685,0.00084931,-0.00296060,0.0072142 5,0.00254344,-0.00019151,0.22910409,-0.13589656,-0.17625928,-0.0150315 8,0.00907332,0.01099478,0.00359032,0.00211588,-0.00093993,0.00076602,0 .00061730,0.00011812,0.00017478,0.00129082,-0.00526335,0.00345419,-0.0 2540251,-0.01214587,-0.00285450,0.14857555,0.18197501,-0.02103289,-0.0 1966392,-0.03966966,-0.00844320,-0.00374670,0.00375658,-0.00209383,-0. 00030503,0.00457436,0.00054480,0.00057558,-0.00065382,-0.00396138,0.00 294449,0.00847131,0.00557003,0.01053653,0.00378320,0.02699023,0.012467 54,0.02945725,0.00067151,0.03052805,-0.00581798,-0.05753282,0.03186100 ,-0.01340828,0.00456019,-0.01932848,0.00525406,-0.00173391,-0.00218696 ,-0.00307355,-0.00127342,-0.00054441,0.00038952,-0.00558113,0.00018325 ,-0.00227600,0.00089376,-0.00020511,0.00113997,0.05851958,-0.00127290, -0.00575864,0.00076853,0.03486769,-0.32864377,0.04636009,0.00358813,-0 .01581919,0.00489450,-0.00281905,-0.00013156,-0.00210150,-0.00072707,0 .00042875,-0.00041581,0.00193598,0.00181405,0.00040006,0.00031398,0.00 069693,-0.00022611,-0.03701228,0.34628492,0.00088917,0.00453878,-0.000 15454,-0.01439959,0.05280541,-0.04319661,0.00077204,-0.01470809,0.0036 6047,-0.00458712,-0.00042253,-0.00013878,-0.00042300,0.00011464,-0.000 81583,-0.00099870,0.00236106,0.00418738,0.00055341,-0.00061442,-0.0024 4985,0.01673458,-0.05007818,0.04181659,-0.00553908,-0.00275635,-0.0016 3797,-0.00089590,0.00058454,-0.00007515,-0.00152169,-0.00033191,-0.003 69617,-0.00047284,0.02078829,-0.00716623,-0.05235740,0.01572650,-0.012 25991,0.00700051,-0.02760594,0.00832761,0.00020099,-0.00150733,0.00060 390,0.00016425,-0.00002255,0.00006055,0.05466826,-0.00282223,-0.000146 88,0.00153332,-0.00002957,0.00011223,-0.00010846,-0.00065698,0.0008093 6,0.00015414,-0.00059606,-0.00190429,0.00089743,0.01405880,-0.30960192 ,0.09714026,0.00339936,-0.00931894,0.00562924,0.00030299,-0.00052890,- 0.00005403,0.00007084,-0.00000316,-0.00015271,-0.01569798,0.32386263,0 .00080129,0.00060212,0.00402463,0.00035676,-0.00111896,-0.00051472,-0. 00460342,-0.00176772,-0.00229169,-0.00075968,0.02125303,-0.00302879,-0 .01406407,0.09678044,-0.07682149,-0.00167146,0.00207136,0.00316371,0.0 0004327,0.00019073,-0.00054058,0.00002063,0.00014886,-0.00004613,0.012 38406,-0.10067369,0.08112508,0.00166075,-0.00055392,-0.00004288,0.0022 9192,-0.00046113,-0.00196179,-0.00016641,-0.00053321,0.00008458,-0.001 33291,-0.00313284,0.00184728,-0.01570708,0.00952199,-0.01217168,-0.270 87550,0.08655739,-0.09181907,0.00032389,0.00052649,0.00132906,-0.00000 509,-0.00011436,-0.00003025,0.00078838,0.00018142,0.00062851,0.2834426 7,0.02862185,-0.00660752,0.01067881,-0.00239690,-0.00490929,0.00295274 ,-0.00004926,-0.00029884,-0.00037902,-0.00289436,-0.00129846,0.0021038 0,-0.01855688,0.00825984,-0.00778537,0.08539466,-0.08809326,0.04604854 ,0.00016957,0.00087102,-0.00171517,0.00156038,-0.00036568,0.00018432,0 .00095245,0.00042070,-0.00082200,-0.09244672,0.09209984,-0.00609730,-0 .00188612,0.00074395,-0.00262349,0.00288884,0.00711837,0.00132707,0.00 010025,-0.00018186,-0.00134057,0.00191309,0.00207102,-0.00077228,-0.00 029085,0.00706191,-0.09539451,0.05108397,-0.07379686,0.00152656,-0.000 93521,-0.00415100,-0.00042447,0.00005890,0.00040967,0.00089110,-0.0011 3973,-0.00172042,0.10183801,-0.05002087,0.06608263,-0.01738534,0.01897 644,-0.00187684,0.01490136,-0.00176473,-0.01059753,0.00097861,-0.00125 011,0.00303065,0.00458585,0.00079568,0.00465863,0.02282376,-0.00871786 ,-0.04514444,-0.02922405,-0.02806950,0.02358439,0.00019363,0.00062198, -0.00009791,0.00015698,0.00036344,0.00105010,-0.00274942,0.00299437,0. 00657271,-0.00055725,-0.00000685,0.00175836,0.08269408,0.02965350,-0.0 3399083,0.01426264,-0.03282424,-0.00634356,0.01378323,0.00266947,-0.00 015672,-0.00308593,-0.00070309,-0.00810876,-0.01692460,-0.06737011,-0. 00279871,0.08617504,0.02802291,0.04750554,-0.00832477,0.00064469,-0.00 060839,-0.00208878,-0.00103986,0.00052777,0.00135259,0.00820608,-0.006 01430,-0.01787664,0.00102303,-0.00018533,-0.00342468,-0.05663568,0.213 35558,0.01474935,-0.01939147,0.00651203,-0.01459028,0.01011730,0.00725 769,0.00309595,0.00008205,0.00178142,0.00026962,-0.01676991,-0.0334063 1,-0.04612573,0.03149065,0.01919325,0.03512569,0.02849536,-0.02017780, 0.00026543,-0.00062510,-0.00042154,0.00102159,-0.00044570,-0.00301816, -0.00008749,-0.00109479,-0.00035666,0.00106015,-0.00052162,-0.00278536 ,0.02061372,-0.07320366,0.07443207,-0.01268559,0.00764456,0.00579308,- 0.00172084,0.00569299,0.00399458,0.00037421,0.00214371,0.00265217,0.00 199302,-0.00304651,-0.00163001,-0.00275323,0.00726442,0.01156903,-0.00 439086,-0.00285207,0.00250641,-0.00025609,0.00022996,0.00017983,0.0009 7838,0.00000092,-0.00323279,0.00037522,-0.00081586,-0.00116784,0.00023 988,-0.00020443,-0.00015340,-0.07401892,0.09274719,-0.01022871,0.58778 901,-0.02467718,0.02375847,-0.00836316,0.02713557,-0.01386820,-0.01189 957,-0.00010342,0.00231587,-0.00201779,0.00008492,0.00436027,0.0055116 7,0.05707243,-0.03477523,-0.06077924,-0.01712130,-0.03564835,0.0054613 6,-0.00043281,0.00061553,0.00156789,-0.00305816,-0.00005187,0.00733246 ,0.00063710,0.00031357,-0.00097012,-0.00123164,-0.00004143,0.00264886, 0.03931140,-0.21262656,0.02611656,-0.09559662,0.32219115,0.02370142,-0 .02090529,0.00002565,-0.02610460,-0.00699076,0.01899426,-0.00874418,-0 .00746273,-0.03830486,0.00132477,-0.00057275,-0.00383244,-0.01201824,- 0.01269869,0.01821858,0.00792565,0.01993698,-0.00388906,0.00032067,-0. 00084186,-0.00176835,-0.00031481,0.00021980,-0.00066194,0.00165729,-0. 00116022,-0.00366091,0.00028176,0.00005511,-0.00122515,-0.00301826,0.0 1027268,-0.05467762,0.14093626,0.03833199,0.14153148,0.00274035,-0.000 90724,0.00406539,-0.00934146,-0.00238947,-0.00767237,0.00014351,-0.001 41031,-0.00110971,-0.00030423,0.00115086,-0.00109902,-0.00986680,-0.00 014125,0.00221865,0.00092085,0.00664252,0.00216311,-0.00026627,-0.0002 1107,-0.00034143,-0.00048877,-0.00037986,0.00181893,-0.00011651,0.0002 6685,0.00074266,0.00044715,-0.00000148,-0.00077786,-0.00084260,-0.0045 7929,-0.00552423,-0.49164354,0.01888337,-0.12928778,0.50773924,0.00208 071,-0.00214660,0.00227099,-0.00463993,0.00219005,-0.00120408,0.000888 29,0.00077351,-0.00032509,-0.00088694,-0.00013433,-0.00036784,-0.00505 310,0.00512925,0.00579953,0.00275827,0.00324222,-0.00113590,0.00015547 ,-0.00007797,-0.00019737,0.00064985,0.00016064,-0.00126598,-0.00032143 ,0.00026861,0.00058288,0.00013691,-0.00004937,-0.00041926,0.03408135,0 .00232131,0.01099595,-0.01282499,-0.05226972,-0.01325049,-0.01777462,0 .04107886,0.00041033,-0.00042241,0.00053062,0.00305195,-0.00130051,-0. 00653316,0.00937726,0.00152673,-0.00024183,-0.00116370,0.00040009,-0.0 0117119,-0.00175756,0.00267646,0.00118221,0.00069572,0.00058996,0.0013 4182,0.00013577,0.00003184,0.00007984,-0.00017216,-0.00006781,0.000462 96,-0.00020304,0.00015011,0.00059491,-0.00007297,0.00010103,0.00025334 ,0.00097998,-0.00343421,0.00481201,-0.14524214,-0.00044430,-0.06967189 ,0.13133595,-0.00192714,0.06573488,-0.00059395,0.00089853,0.00010980,0 .00017412,0.00240908,-0.00233440,0.01140161,-0.00547311,0.00615217,-0. 15201922,-0.13926718,-0.11071144,-0.01556472,-0.01918277,-0.02258021,- 0.00119505,0.00118755,-0.00249495,-0.00002088,-0.00003758,0.00022087,0 .00047826,0.00050545,0.00037175,0.00031556,-0.00071128,0.00089098,-0.0 0061986,-0.00034337,0.00015848,-0.00114897,0.00238458,0.00240211,-0.00 117940,-0.00165003,-0.00064529,0.00113740,0.00068902,0.00096873,0.3659 0903,0.00137854,-0.00155992,0.00043903,0.00214493,-0.00384437,0.003338 01,-0.00581068,-0.03827765,-0.00940885,-0.14157952,-0.34922876,-0.1402 6633,-0.00568793,0.00448390,-0.01276276,0.00241576,0.00372840,0.002966 25,-0.00013715,0.00005231,-0.00019607,-0.00104550,-0.00073656,-0.00058 174,0.00117200,0.00086109,0.00093856,0.00070298,0.00014156,-0.00061204 ,-0.00207471,0.00561135,0.00572908,0.00118070,-0.00383020,-0.00089833, -0.00035160,0.00041025,0.00086114,0.08168836,0.75420120,-0.00007373,0. 00050599,0.00006618,-0.00075138,0.00359611,-0.00087703,0.00705298,-0.0 0281898,0.01318128,-0.11222700,-0.13977487,-0.17316964,-0.01914995,-0. 02193754,-0.01411601,-0.00226088,0.00311122,-0.00136409,-0.00001247,-0 .00013591,0.00001675,0.00051808,0.00069320,0.00063922,0.00126714,-0.00 139418,-0.00002898,-0.00074916,-0.00072167,0.00013682,-0.00114645,-0.0 0055886,-0.00052740,-0.00097696,0.00054229,-0.00084202,0.00058923,-0.0 0010241,0.00082965,0.30731798,0.04112633,0.46885067,0.00003616,-0.0001 1907,0.00002862,0.00017768,-0.00019640,0.00041750,0.00480405,-0.001920 10,-0.00617437,0.00639909,-0.01258189,0.00245560,-0.00382175,-0.001786 21,0.00365742,-0.00024226,0.00021726,-0.00048797,-0.00000320,-0.000007 83,0.00000984,-0.00004632,-0.00005391,0.00002574,0.00008506,0.00004540 ,-0.00029487,-0.00011379,-0.00016039,-0.00013981,-0.00023228,0.0010545 5,0.00111880,0.00052799,-0.00032085,0.00019471,-0.00015140,-0.00009483 ,-0.00006974,-0.05140111,0.04890032,-0.02886280,0.04436502,0.00029393, -0.00008624,-0.00002837,0.00059286,-0.00114859,0.00060754,-0.00314827, 0.00022217,-0.00234405,0.00532213,-0.01990108,0.00854110,0.00181547,0. 00030848,0.00132237,-0.00009871,0.00052767,0.00005213,-0.00003408,0.00 004365,-0.00003942,-0.00027310,-0.00023555,-0.00025682,-0.00079963,0.0 0054940,-0.00077688,-0.00002029,-0.00001461,-0.00002957,0.00010286,0.0 0029891,-0.00028182,-0.00004254,-0.00016168,0.00012165,0.00002997,0.00 002839,-0.00007686,0.04645387,-0.30828167,0.08038471,-0.04910722,0.327 51253,0.00023246,-0.00009090,-0.00001525,0.00005735,-0.00110427,0.0001 3677,-0.00629632,-0.00021334,0.00240129,0.00136846,-0.01594772,0.00784 346,0.00371577,-0.00130667,-0.00166333,0.00038387,0.00018496,0.0002966 4,-0.00001376,0.00005252,-0.00000242,-0.00023894,-0.00023082,-0.000097 70,-0.00026805,0.00033367,-0.00008388,0.00013883,0.00013695,0.00007388 ,0.00009696,-0.00061804,-0.00101590,-0.00023007,0.00019529,0.00013275, 0.,0.00006735,-0.00003113,-0.02903406,0.08404697,-0.07214402,0.0323225 7,-0.08616262,0.06683626,0.00014815,0.00002446,-0.00006177,-0.00017629 ,-0.00029881,-0.00019540,-0.00403395,0.00222917,0.00300860,-0.00618598 ,-0.00007445,-0.01216234,0.00685277,-0.00148347,-0.00384443,0.00040210 ,-0.00003982,0.00070524,-0.00000577,-0.00000732,-0.00010146,-0.0000549 9,-0.00005825,0.00004901,0.00009095,0.00013223,0.00007221,0.00013126,0 .00022425,0.00026731,0.00020868,-0.00204640,-0.00247164,-0.00053811,0. 00131135,0.00007651,-0.00011545,-0.00000493,-0.00010188,-0.15339150,0. 02407059,-0.14806433,0.00012351,-0.00083359,-0.00291131,0.15534297,0.0 0007437,0.00029391,0.00005865,0.00005108,0.00019714,-0.00010046,0.0007 5651,0.00050417,0.00024166,-0.01571608,0.00854471,-0.01992973,-0.00163 339,-0.00379232,-0.00035220,-0.00074774,0.00068249,-0.00063953,0.00001 975,-0.00001669,0.00000831,0.00004350,0.00005264,0.00001929,-0.0001517 7,0.00019747,-0.00033632,-0.00028726,-0.00016821,0.00012432,0.00009206 ,-0.00019965,-0.00034924,-0.00010474,0.00035787,0.00016775,0.00012957, -0.00002202,-0.00004349,0.02471612,-0.06374200,0.03369877,0.01684417,0 .00009096,0.02013217,-0.02469362,0.05876762,-0.00027912,0.00017590,0.0 0018943,0.00016419,-0.00006574,-0.00005773,0.00316789,0.00029655,-0.00 258743,-0.00815062,0.00574308,-0.00620462,-0.00630327,-0.00247543,0.00 351457,-0.00060411,0.00033055,-0.00140751,0.00001640,-0.00004682,0.000 09615,0.00005651,-0.00002029,-0.00001839,0.00026869,-0.00011777,0.0001 7223,-0.00033870,-0.00035135,-0.00008499,-0.00009251,0.00104552,0.0018 1238,0.00001442,-0.00059647,0.00020922,0.00041166,0.00004189,0.0000481 9,-0.14886700,0.02975227,-0.21953265,-0.00473670,-0.00102193,-0.002412 79,0.16537464,-0.03233348,0.22547807,0.00487450,-0.00818062,0.00263373 ,-0.03945240,-0.00328626,-0.03192211,-0.32893237,0.11032769,-0.1760492 0,0.00238296,0.02033049,-0.00333048,-0.00177303,-0.00180830,0.00019789 ,0.00149830,0.00535389,-0.00029595,-0.00055718,0.00006833,-0.00070944, 0.00047573,0.00162882,0.00141445,0.00026040,-0.00018415,0.00039613,0.0 0003790,0.00013859,-0.00003252,-0.00059817,-0.00116623,-0.00084228,-0. 00300946,-0.00025253,0.00395717,-0.00018331,0.00007868,0.00181862,-0.0 0190765,-0.00641410,-0.00194243,-0.00094484,-0.00036771,0.00020289,0.0 0075061,-0.00045124,-0.00084591,0.62318445,-0.00297095,-0.00394164,-0. 00379556,-0.01504741,0.01541819,-0.00524467,0.10587291,-0.15889845,0.0 6905939,0.02658576,-0.01859240,0.01710924,-0.00255542,-0.00786619,-0.0 0033804,0.00034408,0.00041304,0.00058042,-0.00117139,0.00055984,0.0001 4672,-0.00094208,0.00079880,-0.00116832,0.00104513,0.00002966,0.001611 39,0.00012296,0.00016712,-0.00009993,0.00113562,0.00131448,-0.00017384 ,-0.00180859,-0.00043599,-0.00473550,0.00121033,-0.00132989,0.00181245 ,0.00465350,0.00023747,0.00323656,-0.00069110,0.00018317,0.00057027,0. 00101402,-0.00070034,-0.00047617,-0.01409533,0.67367580,0.00006143,-0. 00290035,0.00167477,-0.01946495,0.00197274,-0.00791630,-0.17893470,0.0 6844614,-0.15711430,-0.00452488,0.01578178,0.00117459,0.00015622,-0.00 056375,-0.00059944,0.00034248,0.00048157,0.00017806,-0.00043339,0.0002 4822,-0.00024710,0.00090808,0.00051935,-0.00057387,-0.00000454,-0.0000 4387,0.00010121,-0.00001664,0.00003271,-0.00008238,-0.00042830,0.00266 246,0.00061256,-0.00351546,-0.00292625,-0.00106634,0.00158532,0.000347 06,0.00121483,-0.00222404,-0.00492385,-0.00091387,-0.00003250,-0.00007 978,-0.00006998,0.00073778,-0.00041596,-0.00012682,0.30113962,-0.06800 974,0.27746826,0.00090004,-0.00172035,-0.00017511,-0.00084247,0.002586 76,-0.00475037,-0.01243983,-0.01764124,-0.00872266,-0.00046804,-0.0001 3770,0.00314908,-0.00088057,-0.00042235,-0.00036409,0.00048942,0.00107 883,0.00010458,-0.00020312,0.00015280,0.00031454,0.00004439,0.00002360 ,0.00012139,0.00000495,0.00008128,0.00012695,0.00003089,0.00003990,-0. 00002951,0.00024605,-0.00001923,-0.00005229,-0.00038065,-0.00018323,-0 .00062687,0.00046556,0.00016323,0.00011940,-0.00039818,0.00003406,-0.0 0066214,0.00036711,0.00000173,0.00029577,0.00043103,0.00098069,0.00037 055,-0.20322339,-0.12667132,-0.08049018,0.21049185,0.00007418,0.000847 67,-0.00006141,0.00122076,-0.00077046,0.00200632,0.00864737,0.01125454 ,0.00433136,-0.00027021,-0.00081894,-0.00085451,0.00022492,0.00041143, 0.00016572,-0.00014656,-0.00028713,-0.00005784,0.00012212,-0.00005726, -0.00002518,0.00029148,0.00034185,0.00012918,-0.00004365,0.00003966,-0 .00005810,-0.00002801,0.00001522,0.00001298,0.00005630,-0.00009655,-0. 00017679,-0.00001442,0.00015008,0.00036723,0.00016550,0.00006256,-0.00 010275,0.00106515,-0.00046261,0.00052234,-0.00011146,0.00013274,-0.000 05489,0.00056423,-0.00130085,-0.00000661,-0.12943695,-0.16495754,-0.05 727593,0.13773363,0.16726692,-0.00196337,-0.00002247,-0.00080783,-0.00 510722,0.00288301,0.00626811,-0.01120656,-0.00900333,-0.00169832,0.002 52204,-0.00340378,-0.00469394,0.00058191,0.00050663,0.00004481,-0.0004 3600,-0.00115007,0.00027993,-0.00038414,0.00011948,-0.00056952,0.00014 939,-0.00020165,-0.00006776,-0.00001511,-0.00004370,-0.00019669,0.0000 0110,0.00006146,0.00002867,0.00013863,0.00020939,-0.00003394,-0.000398 29,0.00015023,0.00174872,0.00036345,0.00001863,-0.00000723,0.00063820, 0.00005373,0.00084136,0.00018055,0.00004258,-0.00011356,-0.00044678,-0 .00029689,0.00079537,-0.07841565,-0.05458849,-0.06965568,0.09056583,0. 06117009,0.06337326,-0.00057468,0.00025618,-0.00014074,-0.00003190,0.0 0235971,0.00320968,-0.00038837,0.02590898,-0.00510568,-0.00140975,-0.0 0145852,-0.00639473,0.00044918,0.00188167,-0.00011238,-0.00002431,-0.0 0052991,0.00007504,-0.00004828,0.00000287,-0.00012152,-0.00022658,-0.0 0076777,-0.00018968,-0.00030170,-0.00001943,-0.00047485,-0.00001678,-0 .00004100,0.00001882,-0.00003201,-0.00002186,0.00020024,0.00029899,0.0 0019162,0.00038383,-0.00027371,-0.00008100,-0.00011052,0.00002451,-0.0 0058704,0.00013427,0.00007130,0.00011231,0.00017757,0.00002003,0.00007 802,0.00037297,-0.05288306,0.02396926,-0.01486134,0.00536495,-0.020114 40,0.00323202,0.04998218,0.00058369,-0.00009631,-0.00004521,-0.0018219 5,0.00056077,-0.00151669,-0.00066284,-0.00809099,0.00103801,0.00102914 ,0.00153175,0.00133502,-0.00048887,-0.00085029,-0.00037196,0.00005219, 0.00052386,-0.00001412,0.00006674,-0.00002955,0.00001074,0.00044761,0. 00063963,0.00041105,0.00012643,0.00005401,0.00022105,0.00003620,0.0000 5670,0.00002706,-0.00001207,0.00019441,0.00000697,0.00040631,-0.000353 59,0.00004342,-0.00033277,0.00036422,-0.00033033,0.00001411,0.00023623 ,0.00002687,0.00008958,-0.00006865,0.00000913,-0.00002964,0.00025310,0 .00012630,0.02771694,-0.33607514,0.04664745,0.00391889,-0.01177134,0.0 0349512,-0.03113970,0.35292118,0.00093880,-0.00076147,0.00042984,0.002 51901,-0.00000684,-0.00459983,-0.00063045,0.01503789,0.00260452,-0.005 37706,0.00121005,0.00650150,-0.00012961,0.00006917,-0.00017616,0.00038 330,0.00052040,-0.00016394,0.00009365,-0.00001025,0.00023842,-0.000466 22,-0.00027544,0.00006329,-0.00004668,0.00014497,0.00010919,-0.0000061 4,-0.00003840,0.00004775,-0.00008190,-0.00022337,0.00000729,-0.0008701 3,0.00013830,-0.00126009,0.00051806,0.00007130,0.00057117,-0.00033966, 0.00039858,-0.00104621,0.00038740,0.00002604,-0.00007108,0.00007005,0. 00034636,0.00011731,-0.01737453,0.04450381,-0.04405820,0.00070510,-0.0 1003122,0.00446425,0.01970699,-0.05111989,0.03622095||-0.00001066,-0.0 0000859,-0.00000013,0.00001040,0.00000155,0.00001190,-0.00000543,0.000 01488,0.00000675,0.00000085,-0.00001393,-0.00000356,0.00002119,0.00001 004,-0.00000595,-0.00001135,-0.00000142,-0.00000609,0.00000002,-0.0000 0019,-0.00000138,0.00000272,-0.00000147,-0.00000983,-0.00000212,-0.000 00099,-0.00000055,-0.00000110,0.00000117,0.00000310,-0.00002037,0.0000 3213,0.00002049,0.00000892,-0.00003538,-0.00000373,0.00000570,0.000002 23,-0.00000181,0.00000109,-0.00000108,-0.00000346,0.00000004,0.0000001 2,0.00000063,0.00000050,0.00000084,0.00000081,-0.00000232,0.00000471,- 0.00000610,0.00000124,-0.00000335,0.00000351,0.00000068,-0.00000128,-0 .00000458|||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 35 minutes 31.0 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 13:56:59 2018.