Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5384. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\chele_TS_ts_PM6_opt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88854 1.13003 0. C -1.88614 2.59721 0.00656 C -3.0304 3.28349 -0.58843 C -4.07447 2.59791 -1.10771 C -4.07709 1.14671 -1.11394 C -3.03549 0.45298 -0.60069 H -3.0111 4.37332 -0.58192 H -4.93682 3.10656 -1.53764 H -4.94133 0.64487 -1.54805 H -3.0202 -0.63693 -0.60341 S 0.5737 1.86924 -1.04067 O 0.16951 1.87992 -2.4044 O 1.88171 1.86511 -0.47688 C -0.75951 3.27891 0.37191 H -0.64791 4.33838 0.17029 H -0.03951 2.93387 1.10763 C -0.76459 0.4412 0.35939 H -0.04157 0.77818 1.0957 H -0.65633 -0.61667 0.14811 Add virtual bond connecting atoms C14 and S11 Dist= 4.54D+00. Add virtual bond connecting atoms H16 and S11 Dist= 4.68D+00. Add virtual bond connecting atoms C17 and S11 Dist= 4.55D+00. Add virtual bond connecting atoms H18 and S11 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4611 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3664 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3666 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3527 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4512 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3526 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4224 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4243 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.4 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4748 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.4063 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.4765 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0857 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0856 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8084 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.1064 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.3501 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8167 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0914 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3509 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5206 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.9607 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.513 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6547 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.7187 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6261 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6541 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6269 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.7185 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5224 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.9594 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5124 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 129.8264 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.7056 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 139.3429 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 113.8439 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 139.4453 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.1921 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 83.407 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 106.1829 calculate D2E/DX2 analytically ! ! A27 A(13,11,18) 83.4201 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 72.3729 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 67.2334 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 67.1965 calculate D2E/DX2 analytically ! ! A31 A(16,11,18) 51.6196 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 90.4364 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.5056 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.7064 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 114.0363 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.6107 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 90.302 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 124.735 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 121.5192 calculate D2E/DX2 analytically ! ! A40 A(11,17,19) 114.213 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.6265 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0246 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -170.2972 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 170.2864 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0139 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2131 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6464 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -171.3971 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 9.4625 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -46.5993 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 32.3876 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -165.5692 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 123.3621 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -157.651 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 4.3922 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2488 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.6075 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.3921 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.4642 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 46.7433 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 165.5871 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -32.6102 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -123.1788 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -4.3351 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 157.4676 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2684 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.9909 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.6268 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1138 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0051 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7609 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7459 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0099 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2628 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6359 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.9915 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1098 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) 57.6517 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -67.4908 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) -153.4915 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) 81.3659 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) -51.2373 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) -176.3798 calculate D2E/DX2 analytically ! ! D43 D(18,11,14,2) -78.0441 calculate D2E/DX2 analytically ! ! D44 D(18,11,14,15) 156.8134 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) -57.47 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,19) 67.671 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) 153.5065 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,19) -81.3525 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) 51.24 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,19) 176.381 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) 78.0846 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,19) -156.7744 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888545 1.130031 0.000000 2 6 0 -1.886140 2.597214 0.006558 3 6 0 -3.030397 3.283489 -0.588427 4 6 0 -4.074472 2.597907 -1.107711 5 6 0 -4.077088 1.146708 -1.113941 6 6 0 -3.035494 0.452976 -0.600691 7 1 0 -3.011105 4.373318 -0.581923 8 1 0 -4.936822 3.106556 -1.537638 9 1 0 -4.941328 0.644867 -1.548053 10 1 0 -3.020196 -0.636934 -0.603414 11 16 0 0.573696 1.869236 -1.040671 12 8 0 0.169514 1.879918 -2.404404 13 8 0 1.881705 1.865110 -0.476878 14 6 0 -0.759511 3.278907 0.371910 15 1 0 -0.647912 4.338376 0.170287 16 1 0 -0.039513 2.933868 1.107633 17 6 0 -0.764587 0.441201 0.359390 18 1 0 -0.041571 0.778178 1.095698 19 1 0 -0.656326 -0.616672 0.148111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.507480 1.460926 0.000000 4 C 2.856564 2.455686 1.352690 0.000000 5 C 2.455782 2.856526 2.436711 1.451215 0.000000 6 C 1.461070 2.507493 2.830544 2.436652 1.352630 7 H 3.481047 2.183209 1.090019 2.135249 3.439531 8 H 3.944994 3.456969 2.136999 1.089591 2.181666 9 H 3.457070 3.944952 3.396302 2.181675 1.089591 10 H 2.183325 3.481072 3.920465 3.439478 2.135190 11 S 2.773455 2.770818 3.897964 4.705414 4.707144 12 O 3.252552 3.248533 3.937920 4.495369 4.498502 13 O 3.870728 3.868636 5.113999 6.034152 6.035658 14 C 2.455749 1.366558 2.465602 3.693509 4.214302 15 H 3.444074 2.142816 2.713792 4.050164 4.857493 16 H 2.810622 2.176174 3.456044 4.615356 4.942807 17 C 1.366356 2.455761 3.756442 4.214155 3.693387 18 H 2.176159 2.810258 4.248051 4.942744 4.615595 19 H 2.142725 3.444059 4.624928 4.857399 4.050172 6 7 8 9 10 6 C 0.000000 7 H 3.920463 0.000000 8 H 3.396234 2.495288 0.000000 9 H 2.136942 4.308192 2.461715 0.000000 10 H 1.090021 5.010306 4.308126 2.495216 0.000000 11 S 3.902003 4.396780 5.669545 5.672037 4.403197 12 O 3.944822 4.433375 5.322649 5.327231 4.444363 13 O 5.117450 5.499248 7.011327 7.013572 5.504986 14 C 3.756586 2.679031 4.596303 5.302077 4.625556 15 H 4.625072 2.480267 4.777985 5.918456 5.565973 16 H 4.248423 3.709040 5.568744 6.026606 4.956085 17 C 2.465545 4.625414 5.301922 4.596192 2.679018 18 H 3.456453 4.955560 6.026548 5.569094 3.709681 19 H 2.713907 5.565782 5.918346 4.778043 2.480541 11 12 13 14 15 11 S 0.000000 12 O 1.422408 0.000000 13 O 1.424348 2.578211 0.000000 14 C 2.400000 3.244715 3.113725 0.000000 15 H 3.009219 3.652566 3.596502 1.084242 0.000000 16 H 2.474808 3.672725 2.709981 1.085697 1.794829 17 C 2.406337 3.252846 3.119250 2.837738 3.903504 18 H 2.476496 3.675473 2.711717 2.700547 3.728142 19 H 3.017598 3.664738 3.604366 3.903366 4.955105 16 17 18 19 16 H 0.000000 17 C 2.701664 0.000000 18 H 2.155724 1.085567 0.000000 19 H 3.729273 1.084184 1.794840 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 -0.652144 0.737698 -0.653270 2 6 0 -0.649739 -0.729485 -0.659828 3 6 0 -1.793996 -1.415760 -0.064843 4 6 0 -2.838071 -0.730178 0.454441 5 6 0 -2.840687 0.721021 0.460671 6 6 0 -1.799093 1.414753 -0.052579 7 1 0 -1.774704 -2.505589 -0.071347 8 1 0 -3.700421 -1.238827 0.884368 9 1 0 -3.704927 1.222862 0.894783 10 1 0 -1.783795 2.504663 -0.049856 11 16 0 1.810097 -0.001507 0.387401 12 8 0 1.405915 -0.012189 1.751134 13 8 0 3.118106 0.002619 -0.176392 14 6 0 0.476890 -1.411178 -1.025180 15 1 0 0.588489 -2.470647 -0.823557 16 1 0 1.196888 -1.066139 -1.760903 17 6 0 0.471814 1.426528 -1.012660 18 1 0 1.194830 1.089551 -1.748968 19 1 0 0.580075 2.484401 -0.801381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9749054 0.7024402 0.6578034 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5291580321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.362526513362E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.85D-04 Max=4.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.94D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.33D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.93D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.73D-08 Max=7.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.41D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.80D-09 Max=2.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17796 -1.10880 -1.09313 -1.03205 -0.99875 Alpha occ. eigenvalues -- -0.91172 -0.85758 -0.78170 -0.73635 -0.73059 Alpha occ. eigenvalues -- -0.64129 -0.62057 -0.60256 -0.55263 -0.55241 Alpha occ. eigenvalues -- -0.54181 -0.53771 -0.53229 -0.52056 -0.51057 Alpha occ. eigenvalues -- -0.48245 -0.46642 -0.44263 -0.43355 -0.43044 Alpha occ. eigenvalues -- -0.41477 -0.40151 -0.33024 -0.32971 Alpha virt. eigenvalues -- -0.05255 -0.01497 0.01768 0.02748 0.04316 Alpha virt. eigenvalues -- 0.08167 0.10386 0.12920 0.13319 0.14624 Alpha virt. eigenvalues -- 0.15847 0.17104 0.17737 0.18402 0.19710 Alpha virt. eigenvalues -- 0.19773 0.20263 0.20419 0.20842 0.21374 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22096 0.29330 0.29793 Alpha virt. eigenvalues -- 0.30455 0.30799 0.34172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943615 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173656 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124136 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173467 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849631 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844183 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.712778 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.630741 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659712 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405883 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834272 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823557 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.404963 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823733 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834374 Mulliken charges: 1 1 C 0.056385 2 C 0.056854 3 C -0.173656 4 C -0.124136 5 C -0.124393 6 C -0.173467 7 H 0.155855 8 H 0.150369 9 H 0.150386 10 H 0.155817 11 S 1.287222 12 O -0.630741 13 O -0.659712 14 C -0.405883 15 H 0.165728 16 H 0.176443 17 C -0.404963 18 H 0.176267 19 H 0.165626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056385 2 C 0.056854 3 C -0.017801 4 C 0.026233 5 C 0.025993 6 C -0.017650 11 S 1.287222 12 O -0.630741 13 O -0.659712 14 C -0.063712 17 C -0.063069 APT charges: 1 1 C 0.056385 2 C 0.056854 3 C -0.173656 4 C -0.124136 5 C -0.124393 6 C -0.173467 7 H 0.155855 8 H 0.150369 9 H 0.150386 10 H 0.155817 11 S 1.287222 12 O -0.630741 13 O -0.659712 14 C -0.405883 15 H 0.165728 16 H 0.176443 17 C -0.404963 18 H 0.176267 19 H 0.165626 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056385 2 C 0.056854 3 C -0.017801 4 C 0.026233 5 C 0.025993 6 C -0.017650 11 S 1.287222 12 O -0.630741 13 O -0.659712 14 C -0.063712 17 C -0.063069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2644 Y= 0.0165 Z= -1.9118 Tot= 3.7831 N-N= 3.375291580321D+02 E-N=-6.031684205047D+02 KE=-3.433711585464D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.438 0.211 80.061 -31.317 -0.053 56.415 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 -0.000001995 0.000070524 -0.000002606 2 6 -0.000017062 -0.000093021 -0.000004492 3 6 0.000037830 0.000011226 0.000011612 4 6 -0.000000082 -0.000081415 -0.000009249 5 6 -0.000028658 0.000107205 -0.000011539 6 6 0.000101094 -0.000027078 0.000043400 7 1 -0.000023671 -0.000009451 -0.000004888 8 1 0.000009755 0.000013916 0.000008613 9 1 0.000008356 -0.000011124 0.000004221 10 1 -0.000015001 0.000012623 -0.000003044 11 16 0.005587493 -0.000059113 -0.005977257 12 8 0.000022365 -0.000006788 -0.000072508 13 8 0.000113576 0.000002183 0.000005413 14 6 -0.002840554 0.003183300 0.003073288 15 1 -0.000055214 -0.000017215 -0.000002331 16 1 -0.000025815 -0.000049440 0.000012986 17 6 -0.002797347 -0.003103287 0.002917521 18 1 -0.000020738 0.000037201 0.000001836 19 1 -0.000054334 0.000019753 0.000009026 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977257 RMS 0.001454851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003814652 RMS 0.000580512 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 --- -0.02286 0.00515 0.00589 0.00693 0.00821 Eigenvalues --- 0.00864 0.01055 0.01371 0.01495 0.01604 Eigenvalues --- 0.01725 0.01964 0.02017 0.02225 0.02302 Eigenvalues --- 0.02550 0.02864 0.03013 0.03188 0.03503 Eigenvalues --- 0.03562 0.04260 0.06517 0.07904 0.10193 Eigenvalues --- 0.10354 0.10914 0.11041 0.11053 0.11450 Eigenvalues --- 0.14748 0.14846 0.15955 0.22836 0.23466 Eigenvalues --- 0.25894 0.26180 0.26983 0.27101 0.27499 Eigenvalues --- 0.27974 0.30228 0.36705 0.38630 0.42283 Eigenvalues --- 0.49953 0.52568 0.57366 0.61501 0.64429 Eigenvalues --- 0.70800 Eigenvectors required to have negative eigenvalues: R17 R15 D21 D10 D24 1 0.51634 0.51589 0.30516 -0.30437 0.24371 D13 R18 R16 A28 A19 1 -0.24324 0.12832 0.12769 -0.10380 0.08484 RFO step: Lambda0=1.175885750D-03 Lambda=-2.79792707D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02296057 RMS(Int)= 0.00064878 Iteration 2 RMS(Cart)= 0.00057306 RMS(Int)= 0.00021571 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00021571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00061 0.00000 -0.01529 -0.01553 2.75708 R2 2.76102 -0.00009 0.00000 -0.00759 -0.00762 2.75340 R3 2.58204 0.00032 0.00000 0.01602 0.01596 2.59800 R4 2.76075 -0.00004 0.00000 -0.00737 -0.00741 2.75334 R5 2.58242 0.00036 0.00000 0.01575 0.01566 2.59808 R6 2.55621 0.00001 0.00000 0.00440 0.00444 2.56065 R7 2.05984 -0.00001 0.00000 -0.00026 -0.00026 2.05958 R8 2.74240 -0.00002 0.00000 -0.00637 -0.00629 2.73611 R9 2.05903 0.00000 0.00000 -0.00010 -0.00010 2.05892 R10 2.55610 0.00006 0.00000 0.00450 0.00454 2.56064 R11 2.05903 0.00000 0.00000 -0.00010 -0.00010 2.05893 R12 2.05984 -0.00001 0.00000 -0.00027 -0.00027 2.05958 R13 2.68796 0.00006 0.00000 0.00407 0.00407 2.69203 R14 2.69163 0.00011 0.00000 0.00357 0.00357 2.69519 R15 4.53534 0.00381 0.00000 -0.08148 -0.08164 4.45370 R16 4.67671 0.00100 0.00000 0.00021 0.00039 4.67710 R17 4.54732 0.00370 0.00000 -0.09287 -0.09306 4.45425 R18 4.67990 0.00096 0.00000 -0.00270 -0.00252 4.67738 R19 2.04892 -0.00002 0.00000 -0.00016 -0.00016 2.04876 R20 2.05167 -0.00006 0.00000 0.00042 0.00057 2.05224 R21 2.05142 -0.00006 0.00000 0.00060 0.00080 2.05222 R22 2.04881 -0.00003 0.00000 -0.00009 -0.00009 2.04872 A1 2.05614 -0.00005 0.00000 0.00323 0.00332 2.05946 A2 2.09625 0.00012 0.00000 -0.00663 -0.00721 2.08904 A3 2.11796 -0.00003 0.00000 0.00101 0.00141 2.11937 A4 2.05629 -0.00005 0.00000 0.00314 0.00325 2.05954 A5 2.09599 0.00009 0.00000 -0.00647 -0.00709 2.08890 A6 2.11797 -0.00001 0.00000 0.00102 0.00144 2.11942 A7 2.12094 -0.00001 0.00000 -0.00215 -0.00226 2.11867 A8 2.04135 0.00003 0.00000 0.00341 0.00347 2.04482 A9 2.12080 -0.00002 0.00000 -0.00130 -0.00124 2.11956 A10 2.10582 0.00006 0.00000 -0.00112 -0.00112 2.10470 A11 2.12439 -0.00005 0.00000 -0.00174 -0.00174 2.12265 A12 2.05296 -0.00001 0.00000 0.00285 0.00285 2.05582 A13 2.10581 0.00007 0.00000 -0.00110 -0.00109 2.10472 A14 2.05298 -0.00002 0.00000 0.00283 0.00283 2.05581 A15 2.12439 -0.00005 0.00000 -0.00174 -0.00174 2.12265 A16 2.12097 -0.00002 0.00000 -0.00217 -0.00228 2.11868 A17 2.04133 0.00002 0.00000 0.00342 0.00347 2.04480 A18 2.12079 -0.00001 0.00000 -0.00128 -0.00123 2.11956 A19 2.26590 -0.00007 0.00000 -0.02751 -0.02755 2.23835 A20 1.98454 0.00006 0.00000 -0.00422 -0.00408 1.98046 A21 2.43199 -0.00016 0.00000 -0.00131 -0.00150 2.43049 A22 1.98695 0.00005 0.00000 -0.00740 -0.00729 1.97966 A23 2.43378 -0.00016 0.00000 -0.00388 -0.00416 2.42962 A24 1.85340 0.00022 0.00000 0.02211 0.02185 1.87525 A25 1.45573 0.00029 0.00000 0.02345 0.02339 1.47912 A26 1.85324 0.00022 0.00000 0.02224 0.02198 1.87523 A27 1.45596 0.00028 0.00000 0.02320 0.02315 1.47911 A28 1.26315 -0.00083 0.00000 0.02028 0.01990 1.28304 A29 1.17344 -0.00047 0.00000 0.01729 0.01751 1.19095 A30 1.17280 -0.00047 0.00000 0.01798 0.01809 1.19089 A31 0.90093 -0.00009 0.00000 0.01452 0.01530 0.91623 A32 1.57841 0.00066 0.00000 0.02090 0.02114 1.59955 A33 2.12067 0.00010 0.00000 -0.00649 -0.00648 2.11419 A34 2.17654 0.00004 0.00000 -0.00928 -0.01006 2.16648 A35 1.99031 -0.00017 0.00000 -0.01638 -0.01650 1.97381 A36 1.94797 0.00004 0.00000 0.00242 0.00197 1.94994 A37 1.57607 0.00068 0.00000 0.02298 0.02325 1.59931 A38 2.17704 0.00005 0.00000 -0.00955 -0.01041 2.16662 A39 2.12091 0.00010 0.00000 -0.00663 -0.00664 2.11427 A40 1.99339 -0.00019 0.00000 -0.01977 -0.01988 1.97351 A41 1.94825 0.00002 0.00000 0.00219 0.00170 1.94995 D1 -0.00043 0.00000 0.00000 0.00065 0.00065 0.00022 D2 -2.97225 -0.00020 0.00000 0.01555 0.01540 -2.95685 D3 2.97206 0.00020 0.00000 -0.01484 -0.01468 2.95737 D4 0.00024 0.00000 0.00000 0.00007 0.00006 0.00030 D5 -0.02117 0.00007 0.00000 -0.00494 -0.00495 -0.02612 D6 3.13542 0.00007 0.00000 -0.00223 -0.00224 3.13319 D7 -2.99144 -0.00015 0.00000 0.01153 0.01154 -2.97990 D8 0.16515 -0.00015 0.00000 0.01424 0.01426 0.17941 D9 -0.81331 0.00005 0.00000 0.02557 0.02546 -0.78786 D10 0.56527 -0.00095 0.00000 0.09330 0.09295 0.65822 D11 -2.88973 -0.00023 0.00000 0.03586 0.03575 -2.85397 D12 2.15307 0.00026 0.00000 0.00971 0.00972 2.16280 D13 -2.75153 -0.00074 0.00000 0.07744 0.07722 -2.67431 D14 0.07666 -0.00002 0.00000 0.02000 0.02002 0.09668 D15 0.02180 -0.00006 0.00000 0.00401 0.00402 0.02582 D16 -3.13474 -0.00007 0.00000 0.00126 0.00127 -3.13347 D17 2.99136 0.00015 0.00000 -0.01185 -0.01187 2.97949 D18 -0.16518 0.00015 0.00000 -0.01460 -0.01462 -0.17980 D19 0.81583 -0.00008 0.00000 -0.02838 -0.02822 0.78761 D20 2.89004 0.00022 0.00000 -0.03594 -0.03582 2.85422 D21 -0.56916 0.00097 0.00000 -0.08995 -0.08961 -0.65877 D22 -2.14988 -0.00028 0.00000 -0.01311 -0.01309 -2.16297 D23 -0.07566 0.00001 0.00000 -0.02068 -0.02069 -0.09635 D24 2.74833 0.00076 0.00000 -0.07468 -0.07449 2.67384 D25 -0.02214 0.00007 0.00000 -0.00450 -0.00450 -0.02664 D26 3.12398 0.00002 0.00000 -0.00391 -0.00391 3.12007 D27 3.13508 0.00007 0.00000 -0.00166 -0.00167 3.13341 D28 -0.00199 0.00002 0.00000 -0.00107 -0.00108 -0.00306 D29 -0.00009 0.00000 0.00000 0.00017 0.00017 0.00008 D30 -3.13742 -0.00004 0.00000 0.00082 0.00082 -3.13660 D31 3.13716 0.00004 0.00000 -0.00041 -0.00041 3.13675 D32 -0.00017 0.00000 0.00000 0.00024 0.00024 0.00007 D33 0.02204 -0.00007 0.00000 0.00460 0.00460 0.02664 D34 -3.13524 -0.00007 0.00000 0.00180 0.00181 -3.13343 D35 -3.12399 -0.00002 0.00000 0.00393 0.00393 -3.12006 D36 0.00192 -0.00002 0.00000 0.00114 0.00114 0.00306 D37 1.00621 0.00028 0.00000 0.01751 0.01754 1.02375 D38 -1.17794 -0.00015 0.00000 0.01870 0.01881 -1.15912 D39 -2.67893 0.00053 0.00000 -0.00500 -0.00521 -2.68415 D40 1.42010 0.00011 0.00000 -0.00380 -0.00394 1.41617 D41 -0.89426 0.00052 0.00000 0.01772 0.01779 -0.87647 D42 -3.07841 0.00010 0.00000 0.01891 0.01907 -3.05934 D43 -1.36213 0.00056 0.00000 0.01771 0.01795 -1.34418 D44 2.73691 0.00013 0.00000 0.01890 0.01922 2.75613 D45 -1.00304 -0.00029 0.00000 -0.02171 -0.02166 -1.02470 D46 1.18108 0.00014 0.00000 -0.02295 -0.02304 1.15804 D47 2.67919 -0.00054 0.00000 0.00479 0.00504 2.68424 D48 -1.41987 -0.00011 0.00000 0.00356 0.00366 -1.41621 D49 0.89431 -0.00053 0.00000 -0.01774 -0.01778 0.87653 D50 3.07843 -0.00010 0.00000 -0.01897 -0.01916 3.05927 D51 1.36283 -0.00057 0.00000 -0.01841 -0.01856 1.34428 D52 -2.73623 -0.00014 0.00000 -0.01965 -0.01994 -2.75617 Item Value Threshold Converged? Maximum Force 0.003815 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.109560 0.001800 NO RMS Displacement 0.022975 0.001200 NO Predicted change in Energy= 4.750123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893551 1.135070 -0.006887 2 6 0 -1.891900 2.594034 0.000308 3 6 0 -3.034163 3.282313 -0.586528 4 6 0 -4.084747 2.596457 -1.098394 5 6 0 -4.086323 1.148591 -1.105722 6 6 0 -3.037297 0.455283 -0.600761 7 1 0 -3.015079 4.372011 -0.580798 8 1 0 -4.949624 3.107509 -1.520178 9 1 0 -4.952284 0.643727 -1.532711 10 1 0 -3.020608 -0.634457 -0.606051 11 16 0 0.576518 1.866610 -1.004060 12 8 0 0.192593 1.872875 -2.375898 13 8 0 1.893106 1.862386 -0.455674 14 6 0 -0.747327 3.271902 0.347637 15 1 0 -0.626085 4.323680 0.114262 16 1 0 -0.062118 2.951484 1.126877 17 6 0 -0.750746 0.451075 0.334036 18 1 0 -0.064679 0.762251 1.116244 19 1 0 -0.631777 -0.598548 0.090134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458983 0.000000 3 C 2.499527 1.457006 0.000000 4 C 2.851032 2.452698 1.355039 0.000000 5 C 2.452728 2.850983 2.435031 1.447885 0.000000 6 C 1.457035 2.499495 2.827068 2.435040 1.355035 7 H 3.473469 2.181838 1.089880 2.136513 3.437084 8 H 3.939562 3.453289 2.138048 1.089536 2.180464 9 H 3.453318 3.939517 3.396555 2.180460 1.089539 10 H 2.181852 3.473443 3.916842 3.437091 2.136511 11 S 2.762381 2.762425 3.900713 4.719000 4.718896 12 O 3.241692 3.242150 3.949723 4.522302 4.521842 13 O 3.881903 3.881946 5.129453 6.056952 6.056867 14 C 2.450627 1.374842 2.470302 3.699406 4.215401 15 H 3.433421 2.146380 2.715583 4.051688 4.852092 16 H 2.817611 2.178310 3.446485 4.610794 4.942586 17 C 1.374802 2.450690 3.751978 4.215458 3.699393 18 H 2.178346 2.817709 4.250645 4.942659 4.610859 19 H 2.146373 3.433448 4.614154 4.852181 4.051723 6 7 8 9 10 6 C 0.000000 7 H 3.916842 0.000000 8 H 3.396561 2.494768 0.000000 9 H 2.138041 4.308017 2.463816 0.000000 10 H 1.089880 5.006535 4.308020 2.494759 0.000000 11 S 3.900532 4.399517 5.687218 5.687052 4.399211 12 O 3.948780 4.444910 5.357142 5.356447 4.443392 13 O 5.129314 5.513996 7.036082 7.035943 5.513748 14 C 3.751902 2.686062 4.601636 5.303271 4.619196 15 H 4.614076 2.488520 4.779482 5.913592 5.552991 16 H 4.250581 3.695136 5.560482 6.026017 4.961318 17 C 2.470259 4.619293 5.303332 4.601606 2.685967 18 H 3.446563 4.961369 6.026081 5.560548 3.695215 19 H 2.715588 5.553084 5.913693 4.779503 2.488468 11 12 13 14 15 11 S 0.000000 12 O 1.424562 0.000000 13 O 1.426236 2.564978 0.000000 14 C 2.356798 3.202869 3.099021 0.000000 15 H 2.955350 3.588534 3.567789 1.084158 0.000000 16 H 2.475015 3.673922 2.741077 1.085999 1.796210 17 C 2.357089 3.202365 3.099256 2.820862 3.880838 18 H 2.475163 3.673517 2.741194 2.712032 3.742047 19 H 2.955376 3.587316 3.567792 3.880728 4.922290 16 17 18 19 16 H 0.000000 17 C 2.711983 0.000000 18 H 2.189260 1.085987 0.000000 19 H 3.741935 1.084136 1.796184 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 -0.656149 0.729173 -0.645392 2 6 0 -0.656276 -0.729810 -0.644796 3 6 0 -1.801909 -1.413555 -0.059232 4 6 0 -2.853839 -0.723698 0.444427 5 6 0 -2.853653 0.724187 0.444023 6 6 0 -1.801601 1.413513 -0.060097 7 1 0 -1.784151 -2.503291 -0.059066 8 1 0 -3.721159 -1.231438 0.865194 9 1 0 -3.720819 1.232378 0.864570 10 1 0 -1.783585 2.503244 -0.060548 11 16 0 1.808690 -0.000035 0.366324 12 8 0 1.418848 0.001493 1.736505 13 8 0 3.127633 -0.000341 -0.176388 14 6 0 0.488943 -1.410915 -0.983559 15 1 0 0.607874 -2.461578 -0.744054 16 1 0 1.177901 -1.095496 -1.761532 17 6 0 0.488962 1.409947 -0.985023 18 1 0 1.178008 1.093763 -1.762591 19 1 0 0.608178 2.460712 -0.746214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131848 0.7017734 0.6547765 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8388500560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\chele_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002955 0.000144 0.000399 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397350009615E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001568135 0.001198565 -0.000659678 2 6 -0.001528118 -0.001190009 -0.000667299 3 6 0.000527984 -0.000020005 0.000448108 4 6 -0.000287215 -0.000607262 -0.000121679 5 6 -0.000288642 0.000609611 -0.000117141 6 6 0.000533775 0.000015801 0.000458946 7 1 0.000006829 -0.000010903 -0.000009126 8 1 0.000014852 -0.000008410 -0.000009366 9 1 0.000015355 0.000008533 -0.000009511 10 1 0.000006465 0.000010634 -0.000009135 11 16 -0.001340071 -0.000025510 0.000990197 12 8 0.000098166 0.000011496 0.000183848 13 8 -0.000183765 0.000005913 -0.000017132 14 6 0.002226562 0.000145207 -0.000574848 15 1 -0.000053723 0.000038918 0.000042980 16 1 -0.000190455 0.000074700 0.000307213 17 6 0.002276059 -0.000127496 -0.000604992 18 1 -0.000201243 -0.000076682 0.000315104 19 1 -0.000064679 -0.000053101 0.000053511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276059 RMS 0.000655122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461673 RMS 0.000271356 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 --- -0.03269 0.00515 0.00589 0.00696 0.00820 Eigenvalues --- 0.00864 0.01055 0.01371 0.01596 0.01606 Eigenvalues --- 0.01726 0.01964 0.02037 0.02225 0.02302 Eigenvalues --- 0.02550 0.02864 0.03012 0.03181 0.03501 Eigenvalues --- 0.03580 0.04308 0.06510 0.07890 0.10176 Eigenvalues --- 0.10354 0.10914 0.11041 0.11053 0.11445 Eigenvalues --- 0.14748 0.14844 0.15950 0.22828 0.23458 Eigenvalues --- 0.25892 0.26180 0.26977 0.27099 0.27498 Eigenvalues --- 0.27974 0.30214 0.36588 0.38629 0.42281 Eigenvalues --- 0.49953 0.52563 0.57362 0.61365 0.64429 Eigenvalues --- 0.70794 Eigenvectors required to have negative eigenvalues: R17 R15 D10 D21 D13 1 0.52330 0.52046 -0.30066 0.30017 -0.24740 D24 R18 R16 A28 R5 1 0.24690 0.11497 0.11405 -0.10697 -0.08448 RFO step: Lambda0=9.925786690D-05 Lambda=-2.97521471D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499526 RMS(Int)= 0.00002756 Iteration 2 RMS(Cart)= 0.00002856 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75708 -0.00072 0.00000 0.00201 0.00200 2.75908 R2 2.75340 -0.00040 0.00000 0.00067 0.00067 2.75407 R3 2.59800 0.00146 0.00000 -0.00132 -0.00133 2.59667 R4 2.75334 -0.00039 0.00000 0.00072 0.00072 2.75406 R5 2.59808 0.00144 0.00000 -0.00137 -0.00137 2.59670 R6 2.56065 0.00031 0.00000 -0.00033 -0.00033 2.56033 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05961 R8 2.73611 -0.00052 0.00000 0.00026 0.00027 2.73637 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56064 0.00031 0.00000 -0.00032 -0.00032 2.56032 R11 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05961 R13 2.69203 -0.00020 0.00000 -0.00144 -0.00144 2.69059 R14 2.69519 -0.00018 0.00000 -0.00117 -0.00117 2.69402 R15 4.45370 -0.00087 0.00000 0.02526 0.02526 4.47896 R16 4.67710 -0.00005 0.00000 0.00998 0.00998 4.68709 R17 4.45425 -0.00087 0.00000 0.02524 0.02525 4.47950 R18 4.67738 -0.00004 0.00000 0.00979 0.00980 4.68718 R19 2.04876 0.00002 0.00000 -0.00032 -0.00032 2.04844 R20 2.05224 0.00004 0.00000 -0.00024 -0.00024 2.05201 R21 2.05222 0.00004 0.00000 -0.00024 -0.00023 2.05199 R22 2.04872 0.00003 0.00000 -0.00029 -0.00029 2.04843 A1 2.05946 0.00009 0.00000 -0.00047 -0.00047 2.05899 A2 2.08904 -0.00008 0.00000 0.00261 0.00258 2.09162 A3 2.11937 -0.00002 0.00000 -0.00106 -0.00105 2.11832 A4 2.05954 0.00009 0.00000 -0.00054 -0.00054 2.05900 A5 2.08890 -0.00007 0.00000 0.00274 0.00271 2.09161 A6 2.11942 -0.00002 0.00000 -0.00110 -0.00109 2.11832 A7 2.11867 0.00001 0.00000 0.00047 0.00047 2.11914 A8 2.04482 -0.00001 0.00000 -0.00037 -0.00037 2.04445 A9 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A10 2.10470 -0.00010 0.00000 0.00007 0.00007 2.10477 A11 2.12265 0.00005 0.00000 0.00010 0.00010 2.12276 A12 2.05582 0.00005 0.00000 -0.00017 -0.00017 2.05564 A13 2.10472 -0.00010 0.00000 0.00005 0.00005 2.10477 A14 2.05581 0.00005 0.00000 -0.00017 -0.00017 2.05564 A15 2.12265 0.00005 0.00000 0.00012 0.00012 2.12276 A16 2.11868 0.00001 0.00000 0.00046 0.00045 2.11914 A17 2.04480 -0.00001 0.00000 -0.00036 -0.00036 2.04444 A18 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A19 2.23835 0.00003 0.00000 0.00708 0.00708 2.24543 A20 1.98046 0.00000 0.00000 0.00270 0.00270 1.98316 A21 2.43049 0.00005 0.00000 0.00124 0.00124 2.43173 A22 1.97966 0.00001 0.00000 0.00382 0.00382 1.98348 A23 2.42962 0.00006 0.00000 0.00242 0.00242 2.43204 A24 1.87525 -0.00015 0.00000 -0.00750 -0.00752 1.86773 A25 1.47912 -0.00010 0.00000 -0.00710 -0.00711 1.47200 A26 1.87523 -0.00014 0.00000 -0.00745 -0.00747 1.86776 A27 1.47911 -0.00010 0.00000 -0.00706 -0.00707 1.47203 A28 1.28304 0.00040 0.00000 -0.00489 -0.00491 1.27813 A29 1.19095 0.00018 0.00000 -0.00522 -0.00521 1.18574 A30 1.19089 0.00019 0.00000 -0.00520 -0.00518 1.18571 A31 0.91623 0.00003 0.00000 -0.00460 -0.00456 0.91167 A32 1.59955 -0.00021 0.00000 -0.00615 -0.00614 1.59341 A33 2.11419 -0.00002 0.00000 0.00121 0.00121 2.11540 A34 2.16648 -0.00021 0.00000 0.00051 0.00048 2.16696 A35 1.97381 0.00016 0.00000 0.00493 0.00493 1.97873 A36 1.94994 0.00013 0.00000 0.00113 0.00112 1.95106 A37 1.59931 -0.00020 0.00000 -0.00601 -0.00600 1.59331 A38 2.16662 -0.00022 0.00000 0.00040 0.00037 2.16699 A39 2.11427 -0.00003 0.00000 0.00113 0.00114 2.11541 A40 1.97351 0.00017 0.00000 0.00540 0.00539 1.97891 A41 1.94995 0.00013 0.00000 0.00113 0.00112 1.95107 D1 0.00022 0.00000 0.00000 -0.00027 -0.00027 -0.00004 D2 -2.95685 0.00001 0.00000 -0.00667 -0.00668 -2.96353 D3 2.95737 -0.00002 0.00000 0.00607 0.00608 2.96346 D4 0.00030 0.00000 0.00000 -0.00033 -0.00033 -0.00003 D5 -0.02612 0.00000 0.00000 0.00088 0.00088 -0.02525 D6 3.13319 -0.00002 0.00000 0.00025 0.00025 3.13343 D7 -2.97990 0.00002 0.00000 -0.00598 -0.00598 -2.98588 D8 0.17941 0.00001 0.00000 -0.00662 -0.00661 0.17280 D9 -0.78786 0.00005 0.00000 -0.00642 -0.00643 -0.79429 D10 0.65822 0.00038 0.00000 -0.01854 -0.01855 0.63968 D11 -2.85397 -0.00001 0.00000 -0.00921 -0.00922 -2.86319 D12 2.16280 0.00004 0.00000 0.00022 0.00022 2.16302 D13 -2.67431 0.00037 0.00000 -0.01189 -0.01190 -2.68620 D14 0.09668 -0.00001 0.00000 -0.00257 -0.00257 0.09411 D15 0.02582 0.00001 0.00000 -0.00051 -0.00051 0.02530 D16 -3.13347 0.00002 0.00000 0.00010 0.00010 -3.13337 D17 2.97949 -0.00001 0.00000 0.00643 0.00643 2.98592 D18 -0.17980 -0.00001 0.00000 0.00705 0.00704 -0.17275 D19 0.78761 -0.00004 0.00000 0.00683 0.00684 0.79444 D20 2.85422 -0.00001 0.00000 0.00897 0.00898 2.86320 D21 -0.65877 -0.00037 0.00000 0.01893 0.01894 -0.63983 D22 -2.16297 -0.00004 0.00000 0.00012 0.00012 -2.16285 D23 -0.09635 0.00000 0.00000 0.00226 0.00226 -0.09409 D24 2.67384 -0.00036 0.00000 0.01223 0.01223 2.68607 D25 -0.02664 0.00000 0.00000 0.00070 0.00070 -0.02594 D26 3.12007 0.00001 0.00000 0.00068 0.00068 3.12075 D27 3.13341 -0.00001 0.00000 0.00006 0.00006 3.13348 D28 -0.00306 0.00000 0.00000 0.00005 0.00004 -0.00302 D29 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D30 -3.13660 0.00001 0.00000 -0.00010 -0.00010 -3.13670 D31 3.13675 -0.00001 0.00000 -0.00007 -0.00007 3.13667 D32 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D33 0.02664 0.00000 0.00000 -0.00071 -0.00071 0.02593 D34 -3.13343 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D35 -3.12006 -0.00001 0.00000 -0.00070 -0.00070 -3.12076 D36 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00301 D37 1.02375 -0.00002 0.00000 -0.00191 -0.00191 1.02184 D38 -1.15912 0.00007 0.00000 -0.00160 -0.00159 -1.16072 D39 -2.68415 -0.00016 0.00000 0.00358 0.00356 -2.68059 D40 1.41617 -0.00007 0.00000 0.00389 0.00387 1.42004 D41 -0.87647 -0.00018 0.00000 -0.00392 -0.00391 -0.88038 D42 -3.05934 -0.00009 0.00000 -0.00362 -0.00360 -3.06294 D43 -1.34418 -0.00012 0.00000 -0.00311 -0.00311 -1.34729 D44 2.75613 -0.00003 0.00000 -0.00281 -0.00280 2.75333 D45 -1.02470 0.00003 0.00000 0.00325 0.00326 -1.02144 D46 1.15804 -0.00006 0.00000 0.00309 0.00309 1.16113 D47 2.68424 0.00015 0.00000 -0.00372 -0.00370 2.68054 D48 -1.41621 0.00006 0.00000 -0.00388 -0.00386 -1.42007 D49 0.87653 0.00017 0.00000 0.00386 0.00385 0.88037 D50 3.05927 0.00009 0.00000 0.00370 0.00368 3.06295 D51 1.34428 0.00012 0.00000 0.00303 0.00303 1.34730 D52 -2.75617 0.00003 0.00000 0.00287 0.00286 -2.75331 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.023711 0.001800 NO RMS Displacement 0.004996 0.001200 NO Predicted change in Energy= 3.489126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891877 1.134445 -0.007999 2 6 0 -1.890124 2.594468 -0.000858 3 6 0 -3.033285 3.282286 -0.587425 4 6 0 -4.083746 2.596471 -1.099141 5 6 0 -4.085503 1.148463 -1.106193 6 6 0 -3.036711 0.455149 -0.601208 7 1 0 -3.014242 4.372002 -0.581923 8 1 0 -4.948619 3.107382 -1.521098 9 1 0 -4.951614 0.643787 -1.533086 10 1 0 -3.020315 -0.634612 -0.606314 11 16 0 0.578938 1.866678 -1.014360 12 8 0 0.194665 1.874270 -2.385303 13 8 0 1.891263 1.862442 -0.457435 14 6 0 -0.749909 3.275117 0.352438 15 1 0 -0.632200 4.328808 0.126810 16 1 0 -0.059412 2.948626 1.124280 17 6 0 -0.753316 0.447630 0.338572 18 1 0 -0.061934 0.764922 1.113441 19 1 0 -0.638148 -0.604080 0.102636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460041 0.000000 3 C 2.500354 1.457386 0.000000 4 C 2.851736 2.453203 1.354866 0.000000 5 C 2.453207 2.851734 2.435053 1.448026 0.000000 6 C 1.457390 2.500353 2.827173 2.435052 1.354865 7 H 3.474315 2.181950 1.089897 2.136321 3.437101 8 H 3.940256 3.453781 2.137952 1.089534 2.180477 9 H 3.453785 3.940254 3.396460 2.180476 1.089534 10 H 2.181952 3.474315 3.916965 3.437100 2.136320 11 S 2.766560 2.766430 3.903124 4.720213 4.720306 12 O 3.248472 3.248169 3.954053 4.525548 4.525788 13 O 3.878676 3.878559 5.126796 6.054034 6.054122 14 C 2.452852 1.374115 2.469251 3.698933 4.216213 15 H 3.436410 2.146301 2.714876 4.051804 4.853885 16 H 2.816244 2.177813 3.447490 4.611169 4.942166 17 C 1.374099 2.452847 3.753799 4.216195 3.698917 18 H 2.177812 2.816235 4.249588 4.942172 4.611181 19 H 2.146287 3.436403 4.617002 4.853858 4.051781 6 7 8 9 10 6 C 0.000000 7 H 3.916965 0.000000 8 H 3.396458 2.494620 0.000000 9 H 2.137951 4.307866 2.463626 0.000000 10 H 1.089896 5.006677 4.307866 2.494620 0.000000 11 S 3.903336 4.401658 5.687708 5.687842 4.401997 12 O 3.954579 4.448362 5.359177 5.359529 4.449201 13 O 5.126995 5.511567 7.033153 7.033286 5.511900 14 C 3.753815 2.683913 4.600808 5.304095 4.621680 15 H 4.617025 2.485617 4.779012 5.915402 5.556627 16 H 4.249593 3.697046 5.561256 6.025572 4.959989 17 C 2.469238 4.621666 5.304076 4.600792 2.683904 18 H 3.447503 4.959981 6.025579 5.561273 3.697062 19 H 2.714861 5.556603 5.915372 4.778990 2.485611 11 12 13 14 15 11 S 0.000000 12 O 1.423800 0.000000 13 O 1.425616 2.568124 0.000000 14 C 2.370163 3.217113 3.102796 0.000000 15 H 2.971735 3.608209 3.576615 1.083987 0.000000 16 H 2.480299 3.679125 2.736193 1.085875 1.796646 17 C 2.370448 3.217680 3.103083 2.827524 3.888837 18 H 2.480347 3.679362 2.736272 2.711737 3.741648 19 H 2.972141 3.609105 3.577056 3.888838 4.932951 16 17 18 19 16 H 0.000000 17 C 2.711793 0.000000 18 H 2.183732 1.085866 0.000000 19 H 3.741712 1.083985 1.796640 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 -0.656083 0.730285 -0.645096 2 6 0 -0.655942 -0.729756 -0.645531 3 6 0 -1.801479 -1.413609 -0.058960 4 6 0 -2.852574 -0.724290 0.446709 5 6 0 -2.852732 0.723736 0.447110 6 6 0 -1.801782 1.413563 -0.058164 7 1 0 -1.783638 -2.503360 -0.059409 8 1 0 -3.719173 -1.232302 0.868625 9 1 0 -3.719447 1.231324 0.869297 10 1 0 -1.784182 2.503317 -0.058015 11 16 0 1.811139 -0.000048 0.371411 12 8 0 1.423093 -0.000919 1.741311 13 8 0 3.124993 0.000180 -0.181914 14 6 0 0.484477 -1.413281 -0.992560 15 1 0 0.600388 -2.466054 -0.761774 16 1 0 1.177456 -1.091101 -1.763989 17 6 0 0.484192 1.414242 -0.991682 18 1 0 1.177345 1.092631 -1.763181 19 1 0 0.599888 2.466897 -0.760259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035062 0.7009818 0.6546212 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6847226141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\chele_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000426 -0.000399 -0.000039 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400049683321E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253638 -0.000209971 0.000104887 2 6 0.000256408 0.000211886 0.000109441 3 6 -0.000094489 0.000009832 -0.000079474 4 6 0.000048004 0.000105909 0.000018424 5 6 0.000047239 -0.000106209 0.000017391 6 6 -0.000094493 -0.000009022 -0.000080296 7 1 -0.000000883 0.000001759 0.000001779 8 1 -0.000002936 0.000001176 0.000001505 9 1 -0.000002899 -0.000001138 0.000001560 10 1 -0.000000894 -0.000001745 0.000001699 11 16 0.000291548 0.000003865 -0.000196947 12 8 -0.000027197 -0.000003565 -0.000028625 13 8 0.000039202 -0.000001840 -0.000003224 14 6 -0.000421074 0.000012749 0.000145804 15 1 0.000014944 -0.000010152 -0.000011202 16 1 0.000047011 -0.000018586 -0.000067761 17 6 -0.000417952 -0.000015189 0.000144430 18 1 0.000048480 0.000019752 -0.000067482 19 1 0.000016345 0.000010490 -0.000011908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421074 RMS 0.000121207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231237 RMS 0.000049311 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04083 0.00515 0.00589 0.00700 0.00828 Eigenvalues --- 0.00864 0.01055 0.01371 0.01584 0.01604 Eigenvalues --- 0.01734 0.01964 0.02120 0.02225 0.02303 Eigenvalues --- 0.02550 0.02864 0.03020 0.03197 0.03502 Eigenvalues --- 0.03596 0.04346 0.06513 0.07895 0.10214 Eigenvalues --- 0.10354 0.10914 0.11041 0.11053 0.11447 Eigenvalues --- 0.14748 0.14845 0.15953 0.22831 0.23460 Eigenvalues --- 0.25892 0.26180 0.26978 0.27100 0.27498 Eigenvalues --- 0.27974 0.30214 0.36579 0.38629 0.42280 Eigenvalues --- 0.49953 0.52561 0.57364 0.61345 0.64429 Eigenvalues --- 0.70794 Eigenvectors required to have negative eigenvalues: R17 R15 D21 D10 D24 1 0.52578 0.52521 0.29770 -0.29750 0.24566 D13 R18 R16 A28 R5 1 -0.24549 0.11088 0.11087 -0.11005 -0.09153 RFO step: Lambda0=3.409397595D-06 Lambda=-1.02881576D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087449 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75908 0.00014 0.00000 -0.00036 -0.00036 2.75871 R2 2.75407 0.00008 0.00000 -0.00015 -0.00015 2.75391 R3 2.59667 -0.00023 0.00000 0.00034 0.00034 2.59701 R4 2.75406 0.00007 0.00000 -0.00015 -0.00015 2.75391 R5 2.59670 -0.00023 0.00000 0.00032 0.00032 2.59702 R6 2.56033 -0.00005 0.00000 0.00008 0.00008 2.56041 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73637 0.00009 0.00000 -0.00008 -0.00008 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56032 -0.00005 0.00000 0.00009 0.00009 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.69059 0.00003 0.00000 0.00024 0.00024 2.69084 R14 2.69402 0.00003 0.00000 0.00018 0.00018 2.69420 R15 4.47896 0.00019 0.00000 -0.00399 -0.00399 4.47497 R16 4.68709 0.00000 0.00000 -0.00178 -0.00178 4.68531 R17 4.47950 0.00019 0.00000 -0.00448 -0.00448 4.47502 R18 4.68718 0.00000 0.00000 -0.00186 -0.00186 4.68532 R19 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R20 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 R21 2.05199 0.00000 0.00000 0.00004 0.00004 2.05203 R22 2.04843 -0.00001 0.00000 0.00004 0.00004 2.04847 A1 2.05899 -0.00002 0.00000 0.00010 0.00010 2.05909 A2 2.09162 0.00001 0.00000 -0.00045 -0.00045 2.09117 A3 2.11832 0.00001 0.00000 0.00019 0.00019 2.11851 A4 2.05900 -0.00002 0.00000 0.00010 0.00010 2.05909 A5 2.09161 0.00001 0.00000 -0.00044 -0.00045 2.09116 A6 2.11832 0.00001 0.00000 0.00018 0.00018 2.11851 A7 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A8 2.04445 0.00000 0.00000 0.00008 0.00008 2.04452 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A12 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A15 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A16 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A17 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.24543 0.00000 0.00000 -0.00119 -0.00119 2.24424 A20 1.98316 -0.00001 0.00000 -0.00073 -0.00073 1.98243 A21 2.43173 -0.00001 0.00000 -0.00047 -0.00047 2.43126 A22 1.98348 -0.00001 0.00000 -0.00107 -0.00107 1.98240 A23 2.43204 -0.00002 0.00000 -0.00080 -0.00080 2.43123 A24 1.86773 0.00003 0.00000 0.00164 0.00164 1.86937 A25 1.47200 0.00002 0.00000 0.00162 0.00162 1.47362 A26 1.86776 0.00003 0.00000 0.00161 0.00161 1.86937 A27 1.47203 0.00002 0.00000 0.00159 0.00159 1.47362 A28 1.27813 -0.00007 0.00000 0.00083 0.00083 1.27897 A29 1.18574 -0.00003 0.00000 0.00085 0.00085 1.18659 A30 1.18571 -0.00003 0.00000 0.00088 0.00088 1.18659 A31 0.91167 0.00000 0.00000 0.00074 0.00074 0.91241 A32 1.59341 0.00005 0.00000 0.00097 0.00097 1.59438 A33 2.11540 0.00000 0.00000 -0.00019 -0.00019 2.11521 A34 2.16696 0.00005 0.00000 -0.00006 -0.00006 2.16689 A35 1.97873 -0.00003 0.00000 -0.00080 -0.00080 1.97793 A36 1.95106 -0.00002 0.00000 -0.00014 -0.00014 1.95092 A37 1.59331 0.00005 0.00000 0.00105 0.00105 1.59436 A38 2.16699 0.00005 0.00000 -0.00009 -0.00009 2.16690 A39 2.11541 0.00000 0.00000 -0.00019 -0.00019 2.11522 A40 1.97891 -0.00003 0.00000 -0.00098 -0.00098 1.97793 A41 1.95107 -0.00002 0.00000 -0.00015 -0.00015 1.95092 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -2.96353 0.00000 0.00000 0.00104 0.00104 -2.96249 D3 2.96346 0.00000 0.00000 -0.00096 -0.00096 2.96250 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D5 -0.02525 0.00000 0.00000 -0.00010 -0.00010 -0.02535 D6 3.13343 0.00000 0.00000 -0.00003 -0.00003 3.13340 D7 -2.98588 0.00000 0.00000 0.00099 0.00099 -2.98489 D8 0.17280 0.00000 0.00000 0.00106 0.00106 0.17386 D9 -0.79429 -0.00001 0.00000 0.00103 0.00103 -0.79326 D10 0.63968 -0.00008 0.00000 0.00309 0.00309 0.64277 D11 -2.86319 0.00000 0.00000 0.00155 0.00155 -2.86164 D12 2.16302 0.00000 0.00000 -0.00003 -0.00003 2.16299 D13 -2.68620 -0.00008 0.00000 0.00204 0.00204 -2.68416 D14 0.09411 0.00001 0.00000 0.00050 0.00050 0.09461 D15 0.02530 0.00000 0.00000 0.00004 0.00004 0.02534 D16 -3.13337 0.00000 0.00000 -0.00003 -0.00003 -3.13340 D17 2.98592 0.00000 0.00000 -0.00104 -0.00104 2.98488 D18 -0.17275 0.00000 0.00000 -0.00111 -0.00111 -0.17387 D19 0.79444 0.00000 0.00000 -0.00118 -0.00118 0.79326 D20 2.86320 0.00000 0.00000 -0.00155 -0.00155 2.86165 D21 -0.63983 0.00008 0.00000 -0.00297 -0.00297 -0.64280 D22 -2.16285 0.00000 0.00000 -0.00014 -0.00014 -2.16299 D23 -0.09409 0.00000 0.00000 -0.00051 -0.00051 -0.09460 D24 2.68607 0.00008 0.00000 -0.00193 -0.00193 2.68414 D25 -0.02594 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D26 3.12075 0.00000 0.00000 -0.00007 -0.00007 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13669 D31 3.13667 0.00000 0.00000 0.00002 0.00002 3.13670 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 0.02593 0.00000 0.00000 0.00007 0.00007 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D36 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D37 1.02184 0.00000 0.00000 -0.00013 -0.00013 1.02171 D38 -1.16072 -0.00002 0.00000 -0.00017 -0.00017 -1.16089 D39 -2.68059 0.00003 0.00000 -0.00090 -0.00090 -2.68149 D40 1.42004 0.00001 0.00000 -0.00095 -0.00095 1.41909 D41 -0.88038 0.00003 0.00000 0.00064 0.00064 -0.87975 D42 -3.06294 0.00002 0.00000 0.00059 0.00059 -3.06235 D43 -1.34729 0.00002 0.00000 0.00048 0.00048 -1.34681 D44 2.75333 0.00001 0.00000 0.00044 0.00044 2.75377 D45 -1.02144 0.00000 0.00000 -0.00030 -0.00030 -1.02175 D46 1.16113 0.00001 0.00000 -0.00027 -0.00027 1.16085 D47 2.68054 -0.00003 0.00000 0.00095 0.00095 2.68149 D48 -1.42007 -0.00001 0.00000 0.00098 0.00098 -1.41909 D49 0.88037 -0.00004 0.00000 -0.00063 -0.00063 0.87975 D50 3.06295 -0.00002 0.00000 -0.00060 -0.00060 3.06235 D51 1.34730 -0.00002 0.00000 -0.00049 -0.00049 1.34681 D52 -2.75331 -0.00001 0.00000 -0.00046 -0.00046 -2.75377 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003948 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy= 1.190431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892167 1.134591 -0.007856 2 6 0 -1.890457 2.594421 -0.000670 3 6 0 -3.033465 3.282313 -0.587254 4 6 0 -4.083917 2.596468 -1.099065 5 6 0 -4.085613 1.148502 -1.106196 6 6 0 -3.036777 0.455190 -0.601177 7 1 0 -3.014448 4.372024 -0.581676 8 1 0 -4.948783 3.107400 -1.521012 9 1 0 -4.951668 0.643777 -1.533147 10 1 0 -3.020313 -0.634565 -0.606333 11 16 0 0.578606 1.866588 -1.012492 12 8 0 0.193823 1.873761 -2.383428 13 8 0 1.891874 1.862319 -0.457549 14 6 0 -0.749516 3.274648 0.351745 15 1 0 -0.631190 4.328010 0.124824 16 1 0 -0.059860 2.949077 1.124749 17 6 0 -0.752835 0.448250 0.337837 18 1 0 -0.062413 0.764579 1.113988 19 1 0 -0.636972 -0.603098 0.100547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453108 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457308 2.500194 2.827159 2.435050 1.354910 7 H 3.474156 2.181925 1.089892 2.136365 3.437094 8 H 3.940116 3.453685 2.137975 1.089534 2.180463 9 H 3.453687 3.940115 3.396481 2.180463 1.089534 10 H 2.181926 3.474155 3.916947 3.437094 2.136365 11 S 2.765833 2.765827 3.902840 4.720099 4.720102 12 O 3.246701 3.246708 3.952929 4.524484 4.524477 13 O 3.879534 3.879529 5.127589 6.054800 6.054802 14 C 2.452511 1.374283 2.469454 3.699055 4.216116 15 H 3.435927 2.146354 2.715045 4.051848 4.853630 16 H 2.816471 2.177943 3.447366 4.611152 4.942254 17 C 1.374280 2.452513 3.753529 4.216116 3.699053 18 H 2.177944 2.816474 4.249748 4.942258 4.611155 19 H 2.146352 3.435927 4.616565 4.853630 4.051846 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494649 0.000000 9 H 2.137975 4.307893 2.463654 0.000000 10 H 1.089892 5.006654 4.307893 2.494649 0.000000 11 S 3.902847 4.401460 5.687727 5.687730 4.401472 12 O 3.952915 4.447543 5.358361 5.358350 4.447521 13 O 5.127596 5.512352 7.033901 7.033905 5.512364 14 C 3.753528 2.684293 4.600982 5.303996 4.621297 15 H 4.616565 2.486162 4.779150 5.915147 5.556047 16 H 4.249745 3.696791 5.561177 6.025662 4.960184 17 C 2.469451 4.621299 5.303996 4.600979 2.684289 18 H 3.447369 4.960187 6.025665 5.561180 3.696793 19 H 2.715043 5.556048 5.915147 4.779148 2.486159 11 12 13 14 15 11 S 0.000000 12 O 1.423929 0.000000 13 O 1.425712 2.567590 0.000000 14 C 2.368054 3.214583 3.102672 0.000000 15 H 2.969123 3.604902 3.575562 1.084005 0.000000 16 H 2.479359 3.678038 2.737512 1.085891 1.796587 17 C 2.368080 3.214580 3.102694 2.826434 3.887507 18 H 2.479364 3.678023 2.737517 2.711747 3.741657 19 H 2.969147 3.604883 3.575585 3.887503 4.931171 16 17 18 19 16 H 0.000000 17 C 2.711748 0.000000 18 H 2.184526 1.085889 0.000000 19 H 3.741657 1.084004 1.796585 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 -0.656047 0.729923 -0.645262 2 6 0 -0.656045 -0.729926 -0.645256 3 6 0 -1.801644 -1.413582 -0.058774 4 6 0 -2.852833 -0.723996 0.446452 5 6 0 -2.852835 0.723989 0.446450 6 6 0 -1.801649 1.413577 -0.058781 7 1 0 -1.783901 -2.503329 -0.058929 8 1 0 -3.719582 -1.231831 0.868275 9 1 0 -3.719585 1.231823 0.868271 10 1 0 -1.783910 2.503324 -0.058941 11 16 0 1.810793 -0.000005 0.370483 12 8 0 1.421838 0.000027 1.740260 13 8 0 3.125745 -0.000006 -0.180474 14 6 0 0.485156 -1.413216 -0.990842 15 1 0 0.601544 -2.465584 -0.758379 16 1 0 1.177543 -1.092264 -1.763337 17 6 0 0.485143 1.413218 -0.990860 18 1 0 1.177544 1.092263 -1.763338 19 1 0 0.601530 2.465587 -0.758398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052595 0.7011176 0.6546351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7112962871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\chele_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 0.000089 0.000022 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173607301E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008204 -0.000007646 0.000003828 2 6 0.000010276 0.000008140 0.000004404 3 6 -0.000003534 0.000000685 -0.000003437 4 6 0.000001704 0.000003993 0.000000596 5 6 0.000001562 -0.000003973 0.000000511 6 6 -0.000003377 -0.000000595 -0.000003135 7 1 -0.000000067 0.000000077 0.000000140 8 1 -0.000000135 0.000000053 0.000000070 9 1 -0.000000115 -0.000000048 0.000000060 10 1 -0.000000071 -0.000000090 0.000000113 11 16 0.000008941 -0.000000972 -0.000008255 12 8 -0.000000140 0.000000461 -0.000001815 13 8 0.000001533 0.000000195 0.000000152 14 6 -0.000015887 0.000000635 0.000007185 15 1 0.000000949 -0.000000825 -0.000000913 16 1 0.000001561 -0.000000333 -0.000002877 17 6 -0.000013371 -0.000000536 0.000006258 18 1 0.000001304 0.000000461 -0.000002322 19 1 0.000000663 0.000000319 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015887 RMS 0.000004423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008832 RMS 0.000001807 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03889 0.00515 0.00589 0.00695 0.00829 Eigenvalues --- 0.00862 0.01055 0.01371 0.01504 0.01603 Eigenvalues --- 0.01735 0.01964 0.02142 0.02225 0.02304 Eigenvalues --- 0.02550 0.02864 0.03023 0.03205 0.03502 Eigenvalues --- 0.03593 0.04324 0.06511 0.07894 0.10230 Eigenvalues --- 0.10354 0.10914 0.11041 0.11054 0.11447 Eigenvalues --- 0.14748 0.14846 0.15953 0.22830 0.23462 Eigenvalues --- 0.25893 0.26180 0.26980 0.27099 0.27498 Eigenvalues --- 0.27974 0.30218 0.36620 0.38629 0.42281 Eigenvalues --- 0.49953 0.52562 0.57363 0.61376 0.64429 Eigenvalues --- 0.70795 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D10 D24 1 0.52733 0.52549 0.29647 -0.29544 0.24161 D13 R16 R18 A28 R5 1 -0.24084 0.11755 0.11663 -0.10938 -0.08943 RFO step: Lambda0=4.730631078D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R14 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R15 4.47497 0.00001 0.00000 -0.00015 -0.00015 4.47483 R16 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68527 R17 4.47502 0.00001 0.00000 -0.00018 -0.00018 4.47484 R18 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68527 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A20 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98241 A21 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A22 1.98240 0.00000 0.00000 0.00002 0.00002 1.98243 A23 2.43123 0.00000 0.00000 0.00003 0.00003 2.43126 A24 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A25 1.47362 0.00000 0.00000 0.00003 0.00003 1.47365 A26 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A27 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A28 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A29 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A32 1.59438 0.00000 0.00000 0.00003 0.00003 1.59441 A33 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A34 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A35 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A36 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A37 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A38 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16690 A39 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A40 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96249 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96250 0.00000 0.00000 -0.00005 -0.00005 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98489 0.00000 0.00000 0.00006 0.00006 -2.98483 D8 0.17386 0.00000 0.00000 0.00006 0.00006 0.17392 D9 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D10 0.64277 0.00000 0.00000 0.00013 0.00013 0.64290 D11 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D12 2.16299 0.00000 0.00000 -0.00002 -0.00002 2.16298 D13 -2.68416 0.00000 0.00000 0.00008 0.00008 -2.68408 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98488 0.00000 0.00000 -0.00005 -0.00005 2.98483 D18 -0.17387 0.00000 0.00000 -0.00005 -0.00005 -0.17392 D19 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D20 2.86165 0.00000 0.00000 -0.00008 -0.00008 2.86157 D21 -0.64280 0.00000 0.00000 -0.00011 -0.00011 -0.64291 D22 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16297 D23 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D24 2.68414 0.00000 0.00000 -0.00006 -0.00006 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 1.02171 0.00000 0.00000 0.00005 0.00005 1.02177 D38 -1.16089 0.00000 0.00000 0.00006 0.00006 -1.16083 D39 -2.68149 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D40 1.41909 0.00000 0.00000 -0.00001 -0.00001 1.41907 D41 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D42 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D43 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02175 D46 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16085 D47 2.68149 0.00000 0.00000 0.00002 0.00002 2.68151 D48 -1.41909 0.00000 0.00000 0.00001 0.00001 -1.41908 D49 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D50 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D51 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D52 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.677172D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3681 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4794 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,18) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5855 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.585 -DE/DX = 0.0 ! ! A21 A(12,11,16) 139.3011 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.5834 -DE/DX = 0.0 ! ! A23 A(12,11,18) 139.2993 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.1069 -DE/DX = 0.0 ! ! A25 A(13,11,16) 84.4324 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.1069 -DE/DX = 0.0 ! ! A27 A(13,11,18) 84.4324 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2794 -DE/DX = 0.0 ! ! A29 A(14,11,18) 67.9867 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9865 -DE/DX = 0.0 ! ! A31 A(16,11,18) 52.277 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.351 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1928 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1538 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.3271 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7795 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.3503 -DE/DX = 0.0 ! ! A38 A(1,17,18) 124.1543 -DE/DX = 0.0 ! ! A39 A(1,17,19) 121.1929 -DE/DX = 0.0 ! ! A40 A(11,17,19) 113.3271 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7795 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7379 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 169.7385 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5306 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -171.0214 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 9.9614 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -45.4503 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 36.8281 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -163.9597 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 123.9304 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -153.7912 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 5.421 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5308 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0209 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9619 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 45.4505 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 163.9603 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -36.8296 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -123.93 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -5.4202 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 153.7899 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8019 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1732 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7192 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5353 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) 58.5399 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -66.5142 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) -153.6382 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) 81.3076 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) -50.4058 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) -175.4599 -DE/DX = 0.0 ! ! D43 D(18,11,14,2) -77.1664 -DE/DX = 0.0 ! ! D44 D(18,11,14,15) 157.7794 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) -58.5419 -DE/DX = 0.0 ! ! D46 D(12,11,17,19) 66.512 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) 153.6383 -DE/DX = 0.0 ! ! D48 D(13,11,17,19) -81.3078 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) 50.4058 -DE/DX = 0.0 ! ! D50 D(14,11,17,19) 175.4597 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) 77.1666 -DE/DX = 0.0 ! ! D52 D(16,11,17,19) -157.7795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892167 1.134591 -0.007856 2 6 0 -1.890457 2.594421 -0.000670 3 6 0 -3.033465 3.282313 -0.587254 4 6 0 -4.083917 2.596468 -1.099065 5 6 0 -4.085613 1.148502 -1.106196 6 6 0 -3.036777 0.455190 -0.601177 7 1 0 -3.014448 4.372024 -0.581676 8 1 0 -4.948783 3.107400 -1.521012 9 1 0 -4.951668 0.643777 -1.533147 10 1 0 -3.020313 -0.634565 -0.606333 11 16 0 0.578606 1.866588 -1.012492 12 8 0 0.193823 1.873761 -2.383428 13 8 0 1.891874 1.862319 -0.457549 14 6 0 -0.749516 3.274648 0.351745 15 1 0 -0.631190 4.328010 0.124824 16 1 0 -0.059860 2.949077 1.124749 17 6 0 -0.752835 0.448250 0.337837 18 1 0 -0.062413 0.764579 1.113988 19 1 0 -0.636972 -0.603098 0.100547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453108 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457308 2.500194 2.827159 2.435050 1.354910 7 H 3.474156 2.181925 1.089892 2.136365 3.437094 8 H 3.940116 3.453685 2.137975 1.089534 2.180463 9 H 3.453687 3.940115 3.396481 2.180463 1.089534 10 H 2.181926 3.474155 3.916947 3.437094 2.136365 11 S 2.765833 2.765827 3.902840 4.720099 4.720102 12 O 3.246701 3.246708 3.952929 4.524484 4.524477 13 O 3.879534 3.879529 5.127589 6.054800 6.054802 14 C 2.452511 1.374283 2.469454 3.699055 4.216116 15 H 3.435927 2.146354 2.715045 4.051848 4.853630 16 H 2.816471 2.177943 3.447366 4.611152 4.942254 17 C 1.374280 2.452513 3.753529 4.216116 3.699053 18 H 2.177944 2.816474 4.249748 4.942258 4.611155 19 H 2.146352 3.435927 4.616565 4.853630 4.051846 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494649 0.000000 9 H 2.137975 4.307893 2.463654 0.000000 10 H 1.089892 5.006654 4.307893 2.494649 0.000000 11 S 3.902847 4.401460 5.687727 5.687730 4.401472 12 O 3.952915 4.447543 5.358361 5.358350 4.447521 13 O 5.127596 5.512352 7.033901 7.033905 5.512364 14 C 3.753528 2.684293 4.600982 5.303996 4.621297 15 H 4.616565 2.486162 4.779150 5.915147 5.556047 16 H 4.249745 3.696791 5.561177 6.025662 4.960184 17 C 2.469451 4.621299 5.303996 4.600979 2.684289 18 H 3.447369 4.960187 6.025665 5.561180 3.696793 19 H 2.715043 5.556048 5.915147 4.779148 2.486159 11 12 13 14 15 11 S 0.000000 12 O 1.423929 0.000000 13 O 1.425712 2.567590 0.000000 14 C 2.368054 3.214583 3.102672 0.000000 15 H 2.969123 3.604902 3.575562 1.084005 0.000000 16 H 2.479359 3.678038 2.737512 1.085891 1.796587 17 C 2.368080 3.214580 3.102694 2.826434 3.887507 18 H 2.479364 3.678023 2.737517 2.711747 3.741657 19 H 2.969147 3.604883 3.575585 3.887503 4.931171 16 17 18 19 16 H 0.000000 17 C 2.711748 0.000000 18 H 2.184526 1.085889 0.000000 19 H 3.741657 1.084004 1.796585 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 -0.656047 0.729923 -0.645262 2 6 0 -0.656045 -0.729926 -0.645256 3 6 0 -1.801644 -1.413582 -0.058774 4 6 0 -2.852833 -0.723996 0.446452 5 6 0 -2.852835 0.723989 0.446450 6 6 0 -1.801649 1.413577 -0.058781 7 1 0 -1.783901 -2.503329 -0.058929 8 1 0 -3.719582 -1.231831 0.868275 9 1 0 -3.719585 1.231823 0.868271 10 1 0 -1.783910 2.503324 -0.058941 11 16 0 1.810793 -0.000005 0.370483 12 8 0 1.421838 0.000027 1.740260 13 8 0 3.125745 -0.000006 -0.180474 14 6 0 0.485156 -1.413216 -0.990842 15 1 0 0.601544 -2.465584 -0.758379 16 1 0 1.177543 -1.092264 -1.763337 17 6 0 0.485143 1.413218 -0.990860 18 1 0 1.177544 1.092263 -1.763338 19 1 0 0.601530 2.465587 -0.758398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052595 0.7011176 0.6546351 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948784 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844513 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659679 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643888 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672854 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412617 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834117 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051216 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155487 11 S 1.340321 12 O -0.643888 13 O -0.672854 14 C -0.412617 15 H 0.165883 16 H 0.175703 17 C -0.412621 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051216 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 11 S 1.340321 12 O -0.643888 13 O -0.672854 14 C -0.071030 17 C -0.071034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= -0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377112962871D+02 E-N=-6.035215349341D+02 KE=-3.434124281155D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RPM6|ZDO|C8H8O2S1|ZL8215|29-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.8921672166,1.1345906282,-0. 0078560621|C,-1.8904573951,2.5944206422,-0.0006695604|C,-3.03346508,3. 2823127714,-0.5872544466|C,-4.083917096,2.5964678212,-1.0990645034|C,- 4.0856126788,1.1485015609,-1.1061960869|C,-3.0367770581,0.455189543,-0 .6011774402|H,-3.0144483408,4.3720241528,-0.581676162|H,-4.9487829186, 3.107400177,-1.5210115473|H,-4.9516676173,0.6437774528,-1.5331466196|H ,-3.0203133293,-0.6345654713,-0.6063328714|S,0.5786057476,1.8665879855 ,-1.0124917362|O,0.1938234258,1.8737605809,-2.3834277679|O,1.891874142 2,1.8623187616,-0.4575486713|C,-0.7495158486,3.2746481794,0.3517448023 |H,-0.6311895308,4.3280102471,0.12482406|H,-0.0598595399,2.9490768303, 1.1247492361|C,-0.7528347178,0.4482503769,0.3378367704|H,-0.0624131352 ,0.7645785672,1.1139875743|H,-0.6369715326,-0.6030979472,0.1005470324| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.757e-009|RMSF= 4.423e-006|Dipole=-1.2701235,-0.0022423,0.7644525|PG=C01 [X(C8H8O2S1)] ||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 18:09:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\chele_TS_ts_PM6_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8921672166,1.1345906282,-0.0078560621 C,0,-1.8904573951,2.5944206422,-0.0006695604 C,0,-3.03346508,3.2823127714,-0.5872544466 C,0,-4.083917096,2.5964678212,-1.0990645034 C,0,-4.0856126788,1.1485015609,-1.1061960869 C,0,-3.0367770581,0.455189543,-0.6011774402 H,0,-3.0144483408,4.3720241528,-0.581676162 H,0,-4.9487829186,3.107400177,-1.5210115473 H,0,-4.9516676173,0.6437774528,-1.5331466196 H,0,-3.0203133293,-0.6345654713,-0.6063328714 S,0,0.5786057476,1.8665879855,-1.0124917362 O,0,0.1938234258,1.8737605809,-2.3834277679 O,0,1.8918741422,1.8623187616,-0.4575486713 C,0,-0.7495158486,3.2746481794,0.3517448023 H,0,-0.6311895308,4.3280102471,0.12482406 H,0,-0.0598595399,2.9490768303,1.1247492361 C,0,-0.7528347178,0.4482503769,0.3378367704 H,0,-0.0624131352,0.7645785672,1.1139875743 H,0,-0.6369715326,-0.6030979472,0.1005470324 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4239 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4257 calculate D2E/DX2 analytically ! ! R15 R(11,14) 2.3681 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.4794 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.4794 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 121.3814 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.8148 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 121.3816 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.5855 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 113.585 calculate D2E/DX2 analytically ! ! A21 A(12,11,16) 139.3011 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 113.5834 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 139.2993 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.1069 calculate D2E/DX2 analytically ! ! A25 A(13,11,16) 84.4324 calculate D2E/DX2 analytically ! ! A26 A(13,11,17) 107.1069 calculate D2E/DX2 analytically ! ! A27 A(13,11,18) 84.4324 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 73.2794 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 67.9867 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 67.9865 calculate D2E/DX2 analytically ! ! A31 A(16,11,18) 52.277 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 91.351 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 121.1928 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 124.1538 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 113.3271 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7795 calculate D2E/DX2 analytically ! ! A37 A(1,17,11) 91.3503 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 124.1543 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 121.1929 calculate D2E/DX2 analytically ! ! A40 A(11,17,19) 113.3271 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7795 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -169.7379 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 169.7385 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4522 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.5306 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -171.0214 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 9.9614 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) -45.4503 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 36.8281 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -163.9597 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) 123.9304 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -153.7912 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 5.421 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.5308 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 171.0209 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) -9.9619 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 45.4505 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 163.9603 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -36.8296 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -123.93 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -5.4202 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 153.7899 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 178.8019 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.5352 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.1732 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.7192 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -178.8019 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) 58.5399 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -66.5142 calculate D2E/DX2 analytically ! ! D39 D(13,11,14,2) -153.6382 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,15) 81.3076 calculate D2E/DX2 analytically ! ! D41 D(17,11,14,2) -50.4058 calculate D2E/DX2 analytically ! ! D42 D(17,11,14,15) -175.4599 calculate D2E/DX2 analytically ! ! D43 D(18,11,14,2) -77.1664 calculate D2E/DX2 analytically ! ! D44 D(18,11,14,15) 157.7794 calculate D2E/DX2 analytically ! ! D45 D(12,11,17,1) -58.5419 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,19) 66.512 calculate D2E/DX2 analytically ! ! D47 D(13,11,17,1) 153.6383 calculate D2E/DX2 analytically ! ! D48 D(13,11,17,19) -81.3078 calculate D2E/DX2 analytically ! ! D49 D(14,11,17,1) 50.4058 calculate D2E/DX2 analytically ! ! D50 D(14,11,17,19) 175.4597 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,1) 77.1666 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,19) -157.7795 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 -1.892167 1.134591 -0.007856 2 6 0 -1.890457 2.594421 -0.000670 3 6 0 -3.033465 3.282313 -0.587254 4 6 0 -4.083917 2.596468 -1.099065 5 6 0 -4.085613 1.148502 -1.106196 6 6 0 -3.036777 0.455190 -0.601177 7 1 0 -3.014448 4.372024 -0.581676 8 1 0 -4.948783 3.107400 -1.521012 9 1 0 -4.951668 0.643777 -1.533147 10 1 0 -3.020313 -0.634565 -0.606333 11 16 0 0.578606 1.866588 -1.012492 12 8 0 0.193823 1.873761 -2.383428 13 8 0 1.891874 1.862319 -0.457549 14 6 0 -0.749516 3.274648 0.351745 15 1 0 -0.631190 4.328010 0.124824 16 1 0 -0.059860 2.949077 1.124749 17 6 0 -0.752835 0.448250 0.337837 18 1 0 -0.062413 0.764579 1.113988 19 1 0 -0.636972 -0.603098 0.100547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453108 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457308 2.500194 2.827159 2.435050 1.354910 7 H 3.474156 2.181925 1.089892 2.136365 3.437094 8 H 3.940116 3.453685 2.137975 1.089534 2.180463 9 H 3.453687 3.940115 3.396481 2.180463 1.089534 10 H 2.181926 3.474155 3.916947 3.437094 2.136365 11 S 2.765833 2.765827 3.902840 4.720099 4.720102 12 O 3.246701 3.246708 3.952929 4.524484 4.524477 13 O 3.879534 3.879529 5.127589 6.054800 6.054802 14 C 2.452511 1.374283 2.469454 3.699055 4.216116 15 H 3.435927 2.146354 2.715045 4.051848 4.853630 16 H 2.816471 2.177943 3.447366 4.611152 4.942254 17 C 1.374280 2.452513 3.753529 4.216116 3.699053 18 H 2.177944 2.816474 4.249748 4.942258 4.611155 19 H 2.146352 3.435927 4.616565 4.853630 4.051846 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396481 2.494649 0.000000 9 H 2.137975 4.307893 2.463654 0.000000 10 H 1.089892 5.006654 4.307893 2.494649 0.000000 11 S 3.902847 4.401460 5.687727 5.687730 4.401472 12 O 3.952915 4.447543 5.358361 5.358350 4.447521 13 O 5.127596 5.512352 7.033901 7.033905 5.512364 14 C 3.753528 2.684293 4.600982 5.303996 4.621297 15 H 4.616565 2.486162 4.779150 5.915147 5.556047 16 H 4.249745 3.696791 5.561177 6.025662 4.960184 17 C 2.469451 4.621299 5.303996 4.600979 2.684289 18 H 3.447369 4.960187 6.025665 5.561180 3.696793 19 H 2.715043 5.556048 5.915147 4.779148 2.486159 11 12 13 14 15 11 S 0.000000 12 O 1.423929 0.000000 13 O 1.425712 2.567590 0.000000 14 C 2.368054 3.214583 3.102672 0.000000 15 H 2.969123 3.604902 3.575562 1.084005 0.000000 16 H 2.479359 3.678038 2.737512 1.085891 1.796587 17 C 2.368080 3.214580 3.102694 2.826434 3.887507 18 H 2.479364 3.678023 2.737517 2.711747 3.741657 19 H 2.969147 3.604883 3.575585 3.887503 4.931171 16 17 18 19 16 H 0.000000 17 C 2.711748 0.000000 18 H 2.184526 1.085889 0.000000 19 H 3.741657 1.084004 1.796585 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 -0.656047 0.729923 -0.645262 2 6 0 -0.656045 -0.729926 -0.645256 3 6 0 -1.801644 -1.413582 -0.058774 4 6 0 -2.852833 -0.723996 0.446452 5 6 0 -2.852835 0.723989 0.446450 6 6 0 -1.801649 1.413577 -0.058781 7 1 0 -1.783901 -2.503329 -0.058929 8 1 0 -3.719582 -1.231831 0.868275 9 1 0 -3.719585 1.231823 0.868271 10 1 0 -1.783910 2.503324 -0.058941 11 16 0 1.810793 -0.000005 0.370483 12 8 0 1.421838 0.000027 1.740260 13 8 0 3.125745 -0.000006 -0.180474 14 6 0 0.485156 -1.413216 -0.990842 15 1 0 0.601544 -2.465584 -0.758379 16 1 0 1.177543 -1.092264 -1.763337 17 6 0 0.485143 1.413218 -0.990860 18 1 0 1.177544 1.092263 -1.763338 19 1 0 0.601530 2.465587 -0.758398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052595 0.7011176 0.6546351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7112962871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\chele_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173607022E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948784 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844513 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659679 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643888 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672854 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412617 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834117 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051216 2 C 0.051208 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172172 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155487 11 S 1.340321 12 O -0.643888 13 O -0.672854 14 C -0.412617 15 H 0.165883 16 H 0.175703 17 C -0.412621 18 H 0.175703 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051216 2 C 0.051208 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016686 11 S 1.340321 12 O -0.643888 13 O -0.672854 14 C -0.071030 17 C -0.071034 APT charges: 1 1 C -0.081940 2 C -0.081968 3 C -0.166474 4 C -0.161559 5 C -0.161538 6 C -0.166479 7 H 0.179004 8 H 0.190463 9 H 0.190462 10 H 0.179005 11 S 1.671483 12 O -0.792342 13 O -0.955778 14 C -0.264725 15 H 0.220286 16 H 0.123273 17 C -0.264743 18 H 0.123274 19 H 0.220286 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081940 2 C -0.081968 3 C 0.012530 4 C 0.028904 5 C 0.028924 6 C 0.012525 11 S 1.671483 12 O -0.792342 13 O -0.955778 14 C 0.078835 17 C 0.078817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= -0.0001 Z= -1.9529 Tot= 3.7680 N-N= 3.377112962871D+02 E-N=-6.035215349352D+02 KE=-3.434124281064D+01 Exact polarizability: 160.776 -0.001 107.373 -19.762 0.000 61.760 Approx polarizability: 131.062 0.000 83.331 -27.285 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5036 -1.8348 -1.5557 -0.0813 -0.0181 0.7835 Low frequencies --- 1.5867 73.6271 77.7269 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2123544 77.6859766 29.4634876 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.5036 73.6271 77.7269 Red. masses -- 5.9706 7.6310 6.2038 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1940 3.4687 1.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 2 6 0.04 -0.05 -0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 3 6 -0.02 -0.01 0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 4 6 0.01 -0.02 0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 5 6 0.01 0.02 0.01 0.19 0.00 0.21 0.07 -0.04 0.13 6 6 -0.02 0.01 0.03 0.10 0.00 0.02 0.11 -0.05 0.21 7 1 -0.02 -0.02 0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 8 1 -0.01 0.01 0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 9 1 -0.01 -0.01 0.01 0.26 0.00 0.35 0.12 -0.04 0.24 10 1 -0.02 0.02 0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 11 16 0.16 0.00 0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 12 8 -0.02 0.00 0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 13 8 0.04 0.00 -0.03 0.03 0.00 0.25 0.00 -0.16 0.00 14 6 -0.23 -0.16 -0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 15 1 -0.27 -0.20 -0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 16 1 0.16 0.06 0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 17 6 -0.23 0.16 -0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 18 1 0.16 -0.06 0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 19 1 -0.27 0.20 -0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9541 149.9128 165.3566 Red. masses -- 6.5298 10.1538 4.0967 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4861 4.9897 16.5090 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 2 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 3 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 0.03 0.00 0.11 4 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 5 6 0.08 0.08 0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 6 6 0.15 -0.01 0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 7 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 0.08 0.00 0.23 8 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 9 1 0.16 0.14 0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 10 1 0.28 -0.01 0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 11 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 12 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 13 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 14 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 15 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 16 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.19 17 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 18 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 19 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 0.14 -0.08 0.40 7 8 9 A A A Frequencies -- 227.6143 241.4122 287.6586 Red. masses -- 5.2896 13.2126 3.8464 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2497 83.7886 24.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 7 1 0.24 0.00 0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 8 1 -0.09 0.00 -0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 9 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 10 1 0.24 0.00 0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 11 16 -0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 12 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 0.08 13 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 0.17 14 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 15 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 16 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 17 6 0.04 0.05 -0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 18 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 19 1 0.02 0.07 -0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2001 410.2191 442.5025 Red. masses -- 3.6329 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4861 0.5065 0.9953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 2 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 3 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 4 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 5 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 6 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 7 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 8 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 9 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 10 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 11 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 12 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 15 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 16 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 17 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 18 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 19 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2630 486.3328 558.3635 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0976 0.3608 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 8 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 10 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 11 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 15 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 17 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 19 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2462 729.4087 741.3002 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3458 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 7 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 8 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 9 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 10 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 11 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 15 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 16 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 17 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 18 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 19 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0145 820.6270 859.5232 Red. masses -- 1.2593 5.6166 2.7383 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9768 2.3848 6.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 9 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 10 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 11 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 15 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 16 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 17 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 18 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 19 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5347 955.8835 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6564 7.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 2 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 3 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 5 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 6 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 7 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 8 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 9 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 10 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 15 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 16 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 17 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 18 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 19 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6696 976.2060 985.6467 Red. masses -- 1.6688 2.9054 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.3193 194.9247 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 8 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 9 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 10 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 11 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 12 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 13 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 14 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 15 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 16 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 17 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 18 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 19 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1464 1049.1254 1103.5176 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3303 2.1929 3.3076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 8 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 9 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 10 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 11 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 15 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 16 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 17 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 18 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 19 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0158 1193.3618 1223.2044 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6460 IR Inten -- 11.2421 1.5618 220.8429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 10 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 14 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 16 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 17 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 18 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 19 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8151 1304.7078 1314.1257 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4110 56.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 7 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 8 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 9 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 10 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 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 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 15 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 16 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 17 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 18 1 0.05 0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 19 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7704 1381.9479 1449.3293 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2279 IR Inten -- 0.1101 1.9033 28.9145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 9 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 10 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 15 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 16 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 17 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 18 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 19 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.4427 1640.6282 1652.0261 Red. masses -- 7.0161 9.5787 9.8629 Frc consts -- 9.7076 15.1907 15.8594 IR Inten -- 73.3294 3.5653 2.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 8 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 9 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 10 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 11 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 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 0.00 0.00 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 15 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 16 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 17 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 43 44 45 A A A Frequencies -- 1729.2857 2698.7274 2702.1284 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2367 90.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 15 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 16 1 0.01 0.00 0.02 -0.39 -0.15 0.42 0.38 0.14 -0.41 17 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 18 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 19 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0353 2748.4191 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4875 53.1452 58.9156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 10 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 16 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 19 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0130 2761.6555 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1186 249.4046 21.1306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 8 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 9 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 10 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 16 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 17 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 19 1 0.07 0.56 0.12 0.03 0.23 0.05 0.06 0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 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 -- 900.003802574.092182756.86587 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00526 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55382 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.83 140.93 215.69 237.91 (Kelvin) 327.49 347.34 413.88 526.88 590.21 636.66 646.39 699.72 803.36 1019.01 1049.46 1066.56 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.84 2360.50 2376.89 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188727D-43 -43.724165 -100.678610 Total V=0 0.613952D+17 16.788135 38.656108 Vib (Bot) 0.243687D-57 -57.613168 -132.659221 Vib (Bot) 1 0.279977D+01 0.447122 1.029537 Vib (Bot) 2 0.265050D+01 0.423328 0.974748 Vib (Bot) 3 0.209596D+01 0.321383 0.740013 Vib (Bot) 4 0.135261D+01 0.131174 0.302039 Vib (Bot) 5 0.122056D+01 0.086559 0.199309 Vib (Bot) 6 0.866216D+00 -0.062374 -0.143622 Vib (Bot) 7 0.811700D+00 -0.090604 -0.208624 Vib (Bot) 8 0.665639D+00 -0.176762 -0.407008 Vib (Bot) 9 0.498443D+00 -0.302385 -0.696267 Vib (Bot) 10 0.431216D+00 -0.365305 -0.841145 Vib (Bot) 11 0.389888D+00 -0.409060 -0.941896 Vib (Bot) 12 0.381936D+00 -0.418009 -0.962501 Vib (Bot) 13 0.342020D+00 -0.465948 -1.072885 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277271 Vib (V=0) 0.792742D+03 2.899132 6.675498 Vib (V=0) 1 0.334406D+01 0.524275 1.207187 Vib (V=0) 2 0.319725D+01 0.504776 1.162290 Vib (V=0) 3 0.265478D+01 0.424028 0.976360 Vib (V=0) 4 0.194207D+01 0.288265 0.663754 Vib (V=0) 5 0.181900D+01 0.259833 0.598288 Vib (V=0) 6 0.150016D+01 0.176139 0.405575 Vib (V=0) 7 0.145334D+01 0.162367 0.373864 Vib (V=0) 8 0.133251D+01 0.124671 0.287065 Vib (V=0) 9 0.120601D+01 0.081350 0.187314 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125790 Vib (V=0) 12 0.112919D+01 0.052766 0.121497 Vib (V=0) 13 0.110579D+01 0.043672 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904666D+06 5.956488 13.715322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008207 -0.000007645 0.000003826 2 6 0.000010279 0.000008138 0.000004402 3 6 -0.000003536 0.000000685 -0.000003437 4 6 0.000001705 0.000003995 0.000000596 5 6 0.000001564 -0.000003976 0.000000510 6 6 -0.000003380 -0.000000595 -0.000003135 7 1 -0.000000067 0.000000077 0.000000140 8 1 -0.000000135 0.000000053 0.000000070 9 1 -0.000000115 -0.000000048 0.000000060 10 1 -0.000000071 -0.000000090 0.000000113 11 16 0.000008943 -0.000000970 -0.000008252 12 8 -0.000000141 0.000000460 -0.000001815 13 8 0.000001533 0.000000195 0.000000150 14 6 -0.000015888 0.000000635 0.000007186 15 1 0.000000949 -0.000000825 -0.000000913 16 1 0.000001561 -0.000000333 -0.000002877 17 6 -0.000013372 -0.000000536 0.000006260 18 1 0.000001304 0.000000460 -0.000002322 19 1 0.000000662 0.000000319 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015888 RMS 0.000004423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008833 RMS 0.000001807 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 --- -0.04099 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R17 D21 D10 D24 1 0.52912 0.52911 0.29146 -0.29145 0.24289 D13 R16 R18 A28 R5 1 -0.24289 0.11452 0.11452 -0.10809 -0.09879 Angle between quadratic step and forces= 116.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R14 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R15 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47484 R16 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68526 R17 4.47502 0.00001 0.00000 -0.00019 -0.00019 4.47484 R18 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A20 1.98243 0.00000 0.00000 -0.00002 -0.00002 1.98242 A21 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A22 1.98240 0.00000 0.00000 0.00001 0.00001 1.98242 A23 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A24 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A25 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A26 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A27 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A28 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A29 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A30 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A31 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A32 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A33 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A34 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A35 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A36 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A37 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A38 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A39 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A40 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A41 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96249 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96250 0.00000 0.00000 -0.00005 -0.00005 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98489 0.00000 0.00000 0.00006 0.00006 -2.98483 D8 0.17386 0.00000 0.00000 0.00006 0.00006 0.17392 D9 -0.79326 0.00000 0.00000 0.00003 0.00003 -0.79322 D10 0.64277 0.00000 0.00000 0.00013 0.00013 0.64290 D11 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D12 2.16299 0.00000 0.00000 -0.00002 -0.00002 2.16298 D13 -2.68416 0.00000 0.00000 0.00008 0.00008 -2.68408 D14 0.09461 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98488 0.00000 0.00000 -0.00005 -0.00005 2.98483 D18 -0.17387 0.00000 0.00000 -0.00005 -0.00005 -0.17392 D19 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D20 2.86165 0.00000 0.00000 -0.00008 -0.00008 2.86157 D21 -0.64280 0.00000 0.00000 -0.00011 -0.00011 -0.64290 D22 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D23 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D24 2.68414 0.00000 0.00000 -0.00006 -0.00006 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 1.02171 0.00000 0.00000 0.00004 0.00004 1.02176 D38 -1.16089 0.00000 0.00000 0.00005 0.00005 -1.16084 D39 -2.68149 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D40 1.41909 0.00000 0.00000 -0.00002 -0.00002 1.41907 D41 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D42 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D43 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D46 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D47 2.68149 0.00000 0.00000 0.00002 0.00002 2.68151 D48 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D49 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D50 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D51 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D52 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy= 1.681337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4239 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4257 -DE/DX = 0.0 ! ! R15 R(11,14) 2.3681 -DE/DX = 0.0 ! ! R16 R(11,16) 2.4794 -DE/DX = 0.0 ! ! R17 R(11,17) 2.3681 -DE/DX = 0.0 ! ! R18 R(11,18) 2.4794 -DE/DX = 0.0 ! ! R19 R(14,15) 1.084 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,17) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,17) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,14) 121.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4376 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.5855 -DE/DX = 0.0 ! ! A20 A(12,11,14) 113.585 -DE/DX = 0.0 ! ! A21 A(12,11,16) 139.3011 -DE/DX = 0.0 ! ! A22 A(12,11,17) 113.5834 -DE/DX = 0.0 ! ! A23 A(12,11,18) 139.2993 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.1069 -DE/DX = 0.0 ! ! A25 A(13,11,16) 84.4324 -DE/DX = 0.0 ! ! A26 A(13,11,17) 107.1069 -DE/DX = 0.0 ! ! A27 A(13,11,18) 84.4324 -DE/DX = 0.0 ! ! A28 A(14,11,17) 73.2794 -DE/DX = 0.0 ! ! A29 A(14,11,18) 67.9867 -DE/DX = 0.0 ! ! A30 A(16,11,17) 67.9865 -DE/DX = 0.0 ! ! A31 A(16,11,18) 52.277 -DE/DX = 0.0 ! ! A32 A(2,14,11) 91.351 -DE/DX = 0.0 ! ! A33 A(2,14,15) 121.1928 -DE/DX = 0.0 ! ! A34 A(2,14,16) 124.1538 -DE/DX = 0.0 ! ! A35 A(11,14,15) 113.3271 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7795 -DE/DX = 0.0 ! ! A37 A(1,17,11) 91.3503 -DE/DX = 0.0 ! ! A38 A(1,17,18) 124.1543 -DE/DX = 0.0 ! ! A39 A(1,17,19) 121.1929 -DE/DX = 0.0 ! ! A40 A(11,17,19) 113.3271 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7795 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -169.7379 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 169.7385 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4522 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.5306 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -171.0214 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 9.9614 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) -45.4503 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 36.8281 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -163.9597 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) 123.9304 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -153.7912 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 5.421 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.5308 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 171.0209 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) -9.9619 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 45.4505 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 163.9603 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -36.8296 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -123.93 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -5.4202 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 153.7899 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 178.8019 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.1732 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.7192 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5353 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1731 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) 58.5399 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -66.5142 -DE/DX = 0.0 ! ! D39 D(13,11,14,2) -153.6382 -DE/DX = 0.0 ! ! D40 D(13,11,14,15) 81.3076 -DE/DX = 0.0 ! ! D41 D(17,11,14,2) -50.4058 -DE/DX = 0.0 ! ! D42 D(17,11,14,15) -175.4599 -DE/DX = 0.0 ! ! D43 D(18,11,14,2) -77.1664 -DE/DX = 0.0 ! ! D44 D(18,11,14,15) 157.7794 -DE/DX = 0.0 ! ! D45 D(12,11,17,1) -58.5419 -DE/DX = 0.0 ! ! D46 D(12,11,17,19) 66.512 -DE/DX = 0.0 ! ! D47 D(13,11,17,1) 153.6383 -DE/DX = 0.0 ! ! D48 D(13,11,17,19) -81.3078 -DE/DX = 0.0 ! ! D49 D(14,11,17,1) 50.4058 -DE/DX = 0.0 ! ! D50 D(14,11,17,19) 175.4597 -DE/DX = 0.0 ! ! D51 D(16,11,17,1) 77.1666 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 18:09:39 2017.